Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.com Output=Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.log Initial command: /opt/g16/l1.exe "/tmp/Gau-42316.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= 42318. 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 18-Feb-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. %chk=Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk ---------------------------------------------------------------------- # PW6B95D3/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, solvent=methanol) ---------------------------------------------------------------------- 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=3,74=-76,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=3/2; 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=3,74=-76,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=3/2; 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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 = 0.01046 SCF Done: E(RPW6B95D3) = -1797.55924050 A.U. after 14 cycles NFock= 14 Conv=0.31D-08 -V/T= 2.0076 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.30805 -24.91457 -24.90218 -19.32197 -14.57220 Alpha occ. eigenvalues -- -14.50643 -14.50126 -14.48828 -14.47442 -10.40401 Alpha occ. eigenvalues -- -10.40014 -10.39627 -10.39318 -10.37566 -10.36428 Alpha occ. eigenvalues -- -10.35967 -10.35963 -10.35910 -10.35471 -10.35312 Alpha occ. eigenvalues -- -10.34582 -10.34117 -10.34038 -10.33754 -10.33702 Alpha occ. eigenvalues -- -10.33070 -10.33030 -10.32817 -10.32751 -10.32505 Alpha occ. eigenvalues -- -10.30337 -8.09559 -6.03229 -6.02881 -6.02626 Alpha occ. eigenvalues -- -1.27098 -1.26490 -1.11708 -1.07559 -1.01544 Alpha occ. eigenvalues -- -0.94423 -0.93904 -0.90989 -0.90894 -0.87662 Alpha occ. eigenvalues -- -0.85478 -0.84036 -0.82800 -0.80429 -0.79338 Alpha occ. eigenvalues -- -0.78416 -0.76777 -0.75741 -0.70004 -0.68523 Alpha occ. eigenvalues -- -0.66937 -0.65880 -0.65212 -0.65071 -0.62972 Alpha occ. eigenvalues -- -0.61901 -0.61434 -0.58454 -0.58314 -0.56673 Alpha occ. eigenvalues -- -0.56163 -0.55784 -0.54386 -0.54026 -0.52232 Alpha occ. eigenvalues -- -0.51155 -0.50460 -0.49937 -0.49209 -0.48974 Alpha occ. eigenvalues -- -0.48227 -0.47904 -0.47116 -0.46460 -0.46249 Alpha occ. eigenvalues -- -0.45498 -0.45388 -0.45109 -0.44553 -0.44173 Alpha occ. eigenvalues -- -0.43431 -0.42656 -0.42486 -0.42189 -0.40467 Alpha occ. eigenvalues -- -0.40198 -0.39688 -0.39513 -0.38832 -0.38401 Alpha occ. eigenvalues -- -0.37889 -0.37742 -0.37209 -0.36508 -0.35998 Alpha occ. eigenvalues -- -0.35407 -0.35293 -0.32200 -0.31778 -0.30716 Alpha occ. eigenvalues -- -0.30463 -0.30302 -0.30042 -0.28761 -0.28338 Alpha occ. eigenvalues -- -0.27505 -0.25958 -0.24699 Alpha virt. eigenvalues -- -0.05963 -0.02806 -0.01552 -0.00924 0.00405 Alpha virt. eigenvalues -- 0.01581 0.01940 0.04073 0.04135 0.06172 Alpha virt. eigenvalues -- 0.08837 0.09522 0.10752 0.11134 0.11482 Alpha virt. eigenvalues -- 0.12795 0.13448 0.13837 0.14324 0.15011 Alpha virt. eigenvalues -- 0.15671 0.15842 0.16542 0.16608 0.17598 Alpha virt. eigenvalues -- 0.17779 0.18195 0.18491 0.18921 0.19051 Alpha virt. eigenvalues -- 0.19375 0.20043 0.20599 0.21402 0.22180 Alpha virt. eigenvalues -- 0.23204 0.23820 0.24156 0.24456 0.25274 Alpha virt. eigenvalues -- 0.26047 0.26830 0.27969 0.28108 0.28875 Alpha virt. eigenvalues -- 0.29664 0.30341 0.31211 0.31540 0.32924 Alpha virt. eigenvalues -- 0.33433 0.33583 0.34834 0.35589 0.37003 Alpha virt. eigenvalues -- 0.37991 0.39437 0.39780 0.40806 0.41343 Alpha virt. eigenvalues -- 0.44297 0.44626 0.45441 0.46081 0.48617 Alpha virt. eigenvalues -- 0.49616 0.50187 0.50600 0.51291 0.52097 Alpha virt. eigenvalues -- 0.52247 0.53066 0.53505 0.53928 0.54447 Alpha virt. eigenvalues -- 0.55112 0.55211 0.55932 0.56508 0.56725 Alpha virt. eigenvalues -- 0.57191 0.57956 0.58094 0.58767 0.59082 Alpha virt. eigenvalues -- 0.59421 0.59482 0.59918 0.60125 0.60596 Alpha virt. eigenvalues -- 0.61094 0.61444 0.62319 0.62702 0.63189 Alpha virt. eigenvalues -- 0.63774 0.63998 0.65539 0.66057 0.66574 Alpha virt. eigenvalues -- 0.66710 0.67256 0.68045 0.68266 0.69701 Alpha virt. eigenvalues -- 0.70107 0.70457 0.71178 0.71981 0.73156 Alpha virt. eigenvalues -- 0.73457 0.74246 0.75311 0.76029 0.76815 Alpha virt. eigenvalues -- 0.77578 0.78313 0.78877 0.79124 0.79416 Alpha virt. eigenvalues -- 0.79844 0.80268 0.80437 0.81293 0.81688 Alpha virt. eigenvalues -- 0.82033 0.82587 0.82899 0.83125 0.84542 Alpha virt. eigenvalues -- 0.84694 0.84918 0.85242 0.86159 0.86728 Alpha virt. eigenvalues -- 0.87079 0.87682 0.87973 0.88391 0.89412 Alpha virt. eigenvalues -- 0.89694 0.89808 0.90333 0.90734 0.92317 Alpha virt. eigenvalues -- 0.93203 0.93828 0.94287 0.94594 0.96087 Alpha virt. eigenvalues -- 0.96411 0.96685 0.97024 0.98932 0.99598 Alpha virt. eigenvalues -- 1.00808 1.01157 1.02353 1.02691 1.03355 Alpha virt. eigenvalues -- 1.04644 1.05255 1.06158 1.07844 1.10416 Alpha virt. eigenvalues -- 1.11147 1.11721 1.12952 1.13456 1.14285 Alpha virt. eigenvalues -- 1.14604 1.14891 1.17130 1.18266 1.18703 Alpha virt. eigenvalues -- 1.19975 1.20011 1.20939 1.21531 1.22210 Alpha virt. eigenvalues -- 1.23555 1.23952 1.25787 1.26548 1.27561 Alpha virt. eigenvalues -- 1.28160 1.30045 1.31059 1.31288 1.32687 Alpha virt. eigenvalues -- 1.33068 1.34131 1.34989 1.35540 1.36326 Alpha virt. eigenvalues -- 1.37200 1.37400 1.37587 1.37987 1.38295 Alpha virt. eigenvalues -- 1.38762 1.39459 1.40531 1.41065 1.41702 Alpha virt. eigenvalues -- 1.43843 1.44004 1.44793 1.46759 1.47146 Alpha virt. eigenvalues -- 1.47996 1.49039 1.49474 1.50112 1.50792 Alpha virt. eigenvalues -- 1.52181 1.52599 1.52918 1.54420 1.55697 Alpha virt. eigenvalues -- 1.57801 1.58788 1.59506 1.61279 1.63683 Alpha virt. eigenvalues -- 1.64370 1.66471 1.67114 1.68126 1.69984 Alpha virt. eigenvalues -- 1.70387 1.74319 1.75070 1.75323 1.76152 Alpha virt. eigenvalues -- 1.76812 1.77322 1.77700 1.79390 1.79835 Alpha virt. eigenvalues -- 1.80543 1.81336 1.81980 1.82665 1.83217 Alpha virt. eigenvalues -- 1.83761 1.85082 1.85671 1.86180 1.86969 Alpha virt. eigenvalues -- 1.87939 1.88165 1.89158 1.90531 1.91557 Alpha virt. eigenvalues -- 1.92154 1.92876 1.92988 1.93321 1.93684 Alpha virt. eigenvalues -- 1.94031 1.94689 1.95276 1.95777 1.96569 Alpha virt. eigenvalues -- 1.97001 1.97516 1.98138 1.98418 1.99179 Alpha virt. eigenvalues -- 2.00178 2.01778 2.02119 2.03196 2.04685 Alpha virt. eigenvalues -- 2.05895 2.06534 2.06736 2.07454 2.08569 Alpha virt. eigenvalues -- 2.09314 2.10418 2.10767 2.11244 2.11941 Alpha virt. eigenvalues -- 2.13037 2.13561 2.14855 2.16348 2.16508 Alpha virt. eigenvalues -- 2.17956 2.18581 2.21121 2.22708 2.23239 Alpha virt. eigenvalues -- 2.24287 2.24634 2.25185 2.26172 2.26995 Alpha virt. eigenvalues -- 2.27642 2.27942 2.28631 2.29327 2.29650 Alpha virt. eigenvalues -- 2.30575 2.31949 2.32752 2.33173 2.33890 Alpha virt. eigenvalues -- 2.34892 2.35414 2.36316 2.36925 2.37988 Alpha virt. eigenvalues -- 2.39511 2.40028 2.40386 2.40715 2.41199 Alpha virt. eigenvalues -- 2.41765 2.43683 2.44110 2.44523 2.46130 Alpha virt. eigenvalues -- 2.47254 2.48627 2.48769 2.49674 2.50443 Alpha virt. eigenvalues -- 2.51034 2.51675 2.52933 2.53372 2.54320 Alpha virt. eigenvalues -- 2.54886 2.56513 2.57451 2.58048 2.58771 Alpha virt. eigenvalues -- 2.59168 2.59615 2.61655 2.62203 2.62564 Alpha virt. eigenvalues -- 2.63874 2.64022 2.64554 2.65342 2.66043 Alpha virt. eigenvalues -- 2.66360 2.68603 2.69114 2.69857 2.70775 Alpha virt. eigenvalues -- 2.71840 2.73023 2.74154 2.75347 2.76096 Alpha virt. eigenvalues -- 2.77054 2.77551 2.80072 2.81803 2.81964 Alpha virt. eigenvalues -- 2.82357 2.83237 2.84629 2.86246 2.88342 Alpha virt. eigenvalues -- 2.89611 2.90856 2.91849 2.93545 2.95618 Alpha virt. eigenvalues -- 2.97153 2.97545 3.01806 3.03011 3.05335 Alpha virt. eigenvalues -- 3.05600 3.06145 3.07575 3.09097 3.12397 Alpha virt. eigenvalues -- 3.15769 3.17201 3.18905 3.19082 3.21263 Alpha virt. eigenvalues -- 3.23506 3.25478 3.26281 3.29583 3.32987 Alpha virt. eigenvalues -- 3.35937 3.36333 3.38379 3.39413 3.45621 Alpha virt. eigenvalues -- 3.46591 3.47440 3.48131 3.49703 3.51353 Alpha virt. eigenvalues -- 3.52323 3.57016 3.58983 3.78463 3.78936 Alpha virt. eigenvalues -- 3.83173 3.94509 4.03953 4.05146 4.07438 Alpha virt. eigenvalues -- 4.09328 4.10426 4.12615 4.13208 4.14025 Alpha virt. eigenvalues -- 4.17898 4.19383 4.25209 4.25944 4.30181 Alpha virt. eigenvalues -- 4.32240 4.36539 4.40755 4.41188 4.42690 Alpha virt. eigenvalues -- 4.44808 4.47298 4.52160 4.62046 4.63223 Alpha virt. eigenvalues -- 4.68514 4.76868 4.84141 4.89770 5.32381 Alpha virt. eigenvalues -- 5.82273 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.284309 -0.000072 0.000000 -0.000379 -0.000027 -0.000000 2 F -0.000072 9.123247 0.000000 0.000021 -0.001262 -0.000005 3 F 0.000000 0.000000 9.098394 0.000000 -0.000000 0.000000 4 O -0.000379 0.000021 0.000000 8.230712 -0.002866 0.004167 5 N -0.000027 -0.001262 -0.000000 -0.002866 6.724604 0.287798 6 N -0.000000 -0.000005 0.000000 0.004167 0.287798 6.789395 7 N -0.000000 0.000024 0.000000 -0.000000 -0.077483 -0.067796 8 N -0.084304 -0.000000 0.000000 -0.014368 0.000082 -0.000017 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.000000 -0.000002 -0.000000 0.000197 -0.114683 0.472316 11 C -0.000000 -0.000835 -0.000000 0.000004 0.381658 -0.105608 12 C 0.001349 -0.002261 0.000000 -0.054180 0.256243 -0.052471 13 C 0.000945 0.000471 -0.000033 0.222922 -0.050211 -0.001500 14 C -0.057754 -0.007484 0.000000 -0.049050 0.003597 0.000086 15 C 0.001087 0.000032 -0.000000 -0.006689 -0.000096 0.000000 16 C 0.316731 0.000174 -0.000000 -0.009691 0.000202 -0.000015 17 C 0.316243 -0.000000 0.000000 -0.000035 -0.000000 0.000000 18 C -0.079399 0.000000 0.000000 0.000415 -0.000001 -0.000002 19 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 20 C 0.003702 -0.000000 -0.000000 0.000076 -0.000000 -0.000000 21 C 0.000250 -0.000000 -0.000000 0.000000 0.000000 0.000000 22 C 0.000001 -0.000000 0.000000 -0.000000 0.000000 0.000000 23 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000000 24 C 0.000018 -0.000000 0.000000 -0.000001 0.000000 0.000000 25 C 0.000070 -0.000000 -0.000000 -0.000095 0.000000 0.000000 26 C -0.000211 -0.060727 0.003654 -0.052801 -0.005302 -0.000530 27 C 0.000003 0.003019 -0.039109 -0.009546 0.000661 0.000227 28 C -0.000000 -0.000063 0.285835 0.000837 -0.000023 -0.000009 29 C 0.000000 0.002981 -0.043966 -0.000007 0.000026 0.000001 30 C -0.000001 -0.044547 0.003372 -0.000061 0.000007 0.000004 31 C -0.000034 0.267700 0.000130 0.003241 -0.001526 0.000057 32 H 0.000000 -0.000000 -0.000000 0.000002 0.005628 -0.048942 33 H -0.000000 0.006116 -0.000000 -0.000002 -0.045642 0.003429 34 H 0.000937 0.000002 -0.000000 0.285347 -0.000333 0.001104 35 H -0.002186 0.013781 -0.000000 0.003611 0.000053 -0.000003 36 H -0.028654 0.000000 0.000000 0.000000 0.000000 0.000000 37 H -0.000043 -0.000000 0.000000 0.000000 -0.000000 -0.000000 38 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 39 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 40 H 0.000052 -0.000000 0.000000 0.000065 0.000000 -0.000001 41 H 0.000001 -0.000016 -0.000965 0.015897 -0.000068 0.000063 42 H -0.000000 -0.000019 -0.001102 0.000000 0.000000 0.000000 43 H 0.000000 -0.000283 -0.000018 0.000000 0.000000 0.000000 44 H 0.000778 0.009937 -0.000000 0.003555 -0.033434 0.003508 45 H -0.000761 0.000188 -0.000000 -0.003925 -0.031765 0.002842 46 H 0.000115 -0.000004 0.000000 0.012814 -0.000001 -0.000000 47 H 0.002413 -0.000001 -0.000000 0.000253 0.000001 0.000000 48 H -0.000242 0.000007 -0.000001 -0.000111 -0.000000 -0.000000 7 8 9 10 11 12 1 S -0.000000 -0.084304 -0.000000 -0.000000 -0.000000 0.001349 2 F 0.000024 -0.000000 0.000000 -0.000002 -0.000835 -0.002261 3 F 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 4 O -0.000000 -0.014368 -0.000000 0.000197 0.000004 -0.054180 5 N -0.077483 0.000082 0.000000 -0.114683 0.381658 0.256243 6 N -0.067796 -0.000017 -0.000000 0.472316 -0.105608 -0.052471 7 N 6.756965 0.000000 0.000000 0.458730 0.508667 0.006175 8 N 0.000000 6.954258 -0.000000 -0.000000 -0.000001 -0.008061 9 N 0.000000 -0.000000 6.712338 -0.000000 -0.000000 0.000000 10 C 0.458730 -0.000000 -0.000000 4.687386 -0.123588 0.008295 11 C 0.508667 -0.000001 -0.000000 -0.123588 4.690553 -0.035509 12 C 0.006175 -0.008061 0.000000 0.008295 -0.035509 5.011160 13 C -0.000010 -0.000858 -0.000000 0.000407 -0.004990 0.331173 14 C -0.000000 -0.063849 0.000000 0.000010 0.000076 -0.065960 15 C 0.000000 -0.005746 -0.000000 -0.000000 -0.000000 0.005459 16 C -0.000000 0.412899 0.000000 0.000000 -0.000010 -0.008588 17 C -0.000000 -0.104840 -0.000000 0.000000 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-0.000055 -0.000031 35 H 0.000006 0.001649 0.000062 0.005029 -0.003227 -0.003478 36 H 0.000000 0.000000 -0.000002 -0.000000 0.000000 -0.000000 37 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 38 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.000000 -0.000000 0.000001 0.000099 0.000000 -0.000000 41 H 0.000010 -0.000023 -0.000018 0.000107 0.000004 -0.000001 42 H -0.005457 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.537902 -0.000000 -0.000000 0.000000 -0.000000 -0.000001 44 H -0.000000 0.538252 -0.019694 -0.000016 -0.000007 -0.000009 45 H -0.000000 -0.019694 0.538049 -0.000009 0.000000 -0.000002 46 H 0.000000 -0.000016 -0.000009 0.563495 -0.026830 -0.026306 47 H -0.000000 -0.000007 0.000000 -0.026830 0.565012 -0.025842 48 H -0.000001 -0.000009 -0.000002 -0.026306 -0.025842 0.562813 Mulliken charges: 1 1 S 0.325063 2 F -0.310118 3 F -0.306191 4 O -0.580327 5 N -0.295835 6 N -0.288096 7 N -0.514398 8 N -0.515265 9 N -0.518237 10 C 0.201973 11 C 0.289009 12 C -0.058633 13 C 0.219791 14 C -0.138859 15 C -0.320516 16 C 0.060588 17 C -0.360861 18 C 0.256795 19 C 0.259967 20 C 0.067617 21 C -0.130682 22 C -0.091690 23 C 0.044995 24 C -0.087225 25 C -0.123001 26 C -0.015369 27 C -0.155214 28 C 0.345628 29 C -0.155586 30 C -0.149304 31 C 0.312828 32 H 0.140878 33 H 0.164160 34 H 0.339652 35 H 0.147284 36 H 0.185384 37 H 0.137684 38 H 0.149564 39 H 0.148706 40 H 0.143722 41 H 0.153249 42 H 0.147663 43 H 0.151209 44 H 0.161011 45 H 0.161580 46 H 0.133518 47 H 0.132823 48 H 0.133067 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.325063 2 F -0.310118 3 F -0.306191 4 O -0.240675 5 N -0.295835 6 N -0.288096 7 N -0.514398 8 N -0.515265 9 N -0.518237 10 C 0.342851 11 C 0.453169 12 C 0.263957 13 C 0.219791 14 C 0.008425 15 C 0.078893 16 C 0.060588 17 C -0.175478 18 C 0.256795 19 C 0.259967 20 C 0.067617 21 C 0.007002 22 C 0.057874 23 C 0.044995 24 C 0.061481 25 C 0.020721 26 C -0.015369 27 C -0.001965 28 C 0.345628 29 C -0.007924 30 C 0.001905 31 C 0.312828 Electronic spatial extent (au): = 100057.0644 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.6906 Y= 0.7108 Z= -2.2451 Tot= 10.9469 Quadrupole moment (field-independent basis, Debye-Ang): XX= -194.1806 YY= -196.9863 ZZ= -222.9417 XY= -86.6950 XZ= -81.4401 YZ= 5.0996 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.5223 YY= 7.7166 ZZ= -18.2388 XY= -86.6950 XZ= -81.4401 YZ= 5.0996 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -262.0917 YYY= -5155.0081 ZZZ= -3804.2558 XYY= -901.4926 XXY= -1607.0689 XXZ= -1168.5820 XZZ= -917.1371 YZZ= -1423.5684 YYZ= -1074.1809 XYZ= -501.8107 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3583.5145 YYYY= -95434.4152 ZZZZ= -57863.4980 XXXY= -1838.6890 XXXZ= -2396.4084 YYYX= -10612.5775 YYYZ= -25732.9051 ZZZX= -11372.6420 ZZZY= -22400.2159 XXYY= -15323.6289 XXZZ= -10409.0279 YYZZ= -20308.7139 XXYZ= -8063.5988 YYXZ= -4424.4697 ZZXY= -4880.7453 N-N= 3.133271625043D+03 E-N=-1.047006272860D+04 KE= 1.783988058763D+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 0.000904250 -0.000643767 0.000640263 2 9 0.001563482 -0.000713933 -0.000931647 3 9 0.002674468 -0.001060190 -0.001679417 4 8 0.003476825 0.000341599 0.000562857 5 7 0.000099784 0.002446250 -0.001855152 6 7 -0.000020191 0.001581584 -0.001320409 7 7 0.003123287 0.000333314 0.000409600 8 7 0.002000420 -0.000096216 -0.000824507 9 7 0.001197724 -0.000724829 0.001060815 10 6 0.003169361 0.000576514 0.000572366 11 6 -0.004507570 -0.003882969 0.001234011 12 6 -0.002805057 -0.001420505 0.000430581 13 6 -0.002395529 0.000568975 -0.000917380 14 6 -0.000052133 0.000517437 0.000076920 15 6 0.000258647 0.000240287 -0.000197147 16 6 -0.001727369 0.000522372 0.000728562 17 6 -0.000216157 0.000003120 -0.000242150 18 6 -0.000257139 0.000385501 -0.000210835 19 6 -0.001751251 0.001125187 -0.001745067 20 6 -0.000385381 0.000102541 -0.000323211 21 6 -0.000861246 0.000522717 0.000910722 22 6 -0.000231491 -0.000048632 0.001524535 23 6 -0.000244360 0.000159259 -0.000132962 24 6 0.001564681 -0.000654427 -0.000835009 25 6 0.000539822 -0.000194309 -0.000317149 26 6 -0.000068854 0.000058756 0.000648017 27 6 0.000666840 0.000204436 -0.000390130 28 6 -0.003158529 0.001067989 0.002142330 29 6 0.000580613 -0.000041174 -0.000485696 30 6 -0.000208826 0.000321954 -0.000089027 31 6 -0.001407988 0.000609749 0.000817202 32 1 0.000427897 0.000097121 0.000091170 33 1 -0.000061152 -0.000097117 0.000329454 34 1 -0.001532249 -0.001464924 0.001008379 35 1 0.000355799 -0.000474477 0.000135774 36 1 -0.000342072 0.000256501 0.000089292 37 1 0.000251679 -0.000377225 0.000086514 38 1 -0.000542645 0.000263359 -0.000154320 39 1 -0.000139224 0.000058804 -0.000458839 40 1 0.000351955 -0.000254022 0.000134341 41 1 -0.000118803 -0.000296951 -0.000486521 42 1 -0.000387062 0.000155141 -0.000058295 43 1 0.000170921 -0.000095170 -0.000217323 44 1 0.000617036 -0.000193474 0.000347573 45 1 -0.000487852 0.000288429 -0.000144224 46 1 -0.000053227 -0.000426662 0.000104512 47 1 0.000218601 0.000415095 0.000060940 48 1 -0.000250732 -0.000063019 -0.000130312 ------------------------------------------------------------------- Cartesian Forces: Max 0.004507570 RMS 0.001104546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004679691 RMS 0.000704043 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=-7.00608286D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06049289 RMS(Int)= 0.00051778 Iteration 2 RMS(Cart)= 0.00119119 RMS(Int)= 0.00000690 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000690 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 -0.00052 0.00000 -0.00165 -0.00165 3.27623 R2 3.23835 -0.00091 0.00000 -0.00276 -0.00276 3.23559 R3 2.56660 -0.00194 0.00000 -0.00364 -0.00364 2.56296 R4 2.53121 0.00332 0.00000 0.00578 0.00578 2.53699 R5 2.64683 0.00246 0.00000 0.00539 0.00539 2.65222 R6 1.83137 0.00171 0.00000 0.00319 0.00319 1.83456 R7 2.54717 0.00175 0.00000 0.00286 0.00286 2.55003 R8 2.54392 -0.00303 0.00000 -0.00562 -0.00563 2.53829 R9 2.71738 0.00241 0.00000 0.00604 0.00604 2.72342 R10 2.49112 0.00038 0.00000 0.00065 0.00066 2.49178 R11 2.56333 -0.00011 0.00000 0.00012 0.00012 2.56344 R12 2.48332 0.00468 0.00000 0.00750 0.00750 2.49082 R13 2.45687 0.00053 0.00000 0.00084 0.00084 2.45771 R14 2.60013 0.00025 0.00000 0.00058 0.00058 2.60071 R15 2.18950 0.00176 0.00000 0.00136 0.00136 2.19086 R16 2.03510 0.00045 0.00000 0.00122 0.00122 2.03632 R17 2.03633 -0.00012 0.00000 -0.00032 -0.00032 2.03601 R18 2.92365 -0.00014 0.00000 -0.00051 -0.00051 2.92315 R19 2.05484 -0.00065 0.00000 -0.00184 -0.00184 2.05300 R20 2.05564 -0.00030 0.00000 -0.00085 -0.00085 2.05479 R21 2.95115 -0.00084 0.00000 -0.00316 -0.00316 2.94799 R22 2.86662 0.00078 0.00000 0.00253 0.00253 2.86915 R23 2.88938 -0.00003 0.00000 -0.00012 -0.00012 2.88926 R24 2.83258 -0.00019 0.00000 -0.00059 -0.00059 2.83199 R25 2.06074 -0.00059 0.00000 -0.00169 -0.00169 2.05905 R26 2.05591 0.00022 0.00000 0.00063 0.00063 2.05654 R27 2.05753 -0.00040 0.00000 -0.00114 -0.00114 2.05639 R28 2.05704 0.00009 0.00000 0.00027 0.00027 2.05731 R29 2.58322 0.00024 0.00000 0.00047 0.00047 2.58369 R30 2.03334 0.00022 0.00000 0.00059 0.00059 2.03393 R31 2.77040 -0.00030 0.00000 -0.00083 -0.00083 2.76957 R32 2.69879 -0.00096 0.00000 -0.00232 -0.00232 2.69647 R33 2.64111 0.00100 0.00000 0.00215 0.00215 2.64326 R34 2.64014 0.00121 0.00000 0.00260 0.00260 2.64273 R35 2.61006 -0.00022 0.00000 -0.00044 -0.00044 2.60961 R36 2.04337 -0.00034 0.00000 -0.00094 -0.00094 2.04243 R37 2.64153 0.00109 0.00000 0.00239 0.00239 2.64392 R38 2.04157 -0.00006 0.00000 -0.00017 -0.00017 2.04141 R39 2.63946 0.00090 0.00000 0.00195 0.00195 2.64141 R40 2.61238 -0.00040 0.00000 -0.00084 -0.00084 2.61154 R41 2.04165 0.00002 0.00000 0.00006 0.00006 2.04172 R42 2.04076 -0.00008 0.00000 -0.00021 -0.00021 2.04055 R43 2.62798 0.00076 0.00000 0.00163 0.00163 2.62961 R44 2.62573 0.00031 0.00000 0.00071 0.00071 2.62645 R45 2.61305 -0.00003 0.00000 -0.00009 -0.00009 2.61296 R46 2.03738 -0.00007 0.00000 -0.00019 -0.00019 2.03720 R47 2.61276 0.00001 0.00000 -0.00003 -0.00003 2.61273 R48 2.62203 -0.00001 0.00000 -0.00005 -0.00005 2.62198 R49 2.04021 0.00007 0.00000 0.00019 0.00019 2.04039 R50 2.60774 0.00049 0.00000 0.00103 0.00103 2.60877 R51 2.04088 -0.00011 0.00000 -0.00030 -0.00030 2.04059 A1 1.56068 0.00014 0.00000 0.00017 0.00018 1.56085 A2 1.86474 -0.00137 0.00000 -0.00852 -0.00852 1.85623 A3 1.91596 -0.00065 0.00000 -0.00341 -0.00341 1.91255 A4 2.11967 0.00145 0.00000 0.00615 0.00615 2.12582 A5 2.24492 -0.00080 0.00000 -0.00285 -0.00285 2.24207 A6 1.78092 0.00238 0.00000 0.00898 0.00899 1.78991 A7 1.78368 0.00098 0.00000 0.00564 0.00564 1.78933 A8 1.95956 -0.00107 0.00000 -0.00390 -0.00390 1.95567 A9 2.01601 -0.00243 0.00000 -0.01007 -0.01006 2.00595 A10 2.11951 0.00124 0.00000 0.00519 0.00519 2.12470 A11 2.14763 0.00119 0.00000 0.00488 0.00488 2.15251 A12 1.92816 -0.00028 0.00000 -0.00115 -0.00116 1.92700 A13 2.13674 -0.00009 0.00000 -0.00087 -0.00087 2.13586 A14 2.21824 0.00037 0.00000 0.00199 0.00199 2.22023 A15 1.97405 -0.00118 0.00000 -0.00504 -0.00504 1.96901 A16 1.88671 0.00007 0.00000 -0.00137 -0.00137 1.88534 A17 1.87851 0.00060 0.00000 0.00396 0.00396 1.88247 A18 1.92570 0.00070 0.00000 0.00405 0.00405 1.92974 A19 1.89643 0.00021 0.00000 0.00126 0.00127 1.89770 A20 1.90079 -0.00040 0.00000 -0.00289 -0.00289 1.89791 A21 1.92038 -0.00031 0.00000 -0.00605 -0.00608 1.91430 A22 1.92719 -0.00043 0.00000 -0.00502 -0.00507 1.92212 A23 1.86251 0.00056 0.00000 0.00747 0.00748 1.86999 A24 1.90328 -0.00006 0.00000 -0.00306 -0.00309 1.90018 A25 1.93791 -0.00020 0.00000 0.00072 0.00073 1.93864 A26 1.91250 0.00044 0.00000 0.00611 0.00612 1.91861 A27 1.93822 0.00052 0.00000 0.00075 0.00073 1.93894 A28 1.91928 -0.00133 0.00000 -0.01043 -0.01042 1.90885 A29 1.87950 0.00042 0.00000 0.00548 0.00549 1.88499 A30 1.91685 0.00045 0.00000 0.00008 0.00006 1.91691 A31 1.91403 -0.00047 0.00000 -0.00040 -0.00041 1.91362 A32 1.89514 0.00040 0.00000 0.00473 0.00474 1.89988 A33 1.91373 0.00041 0.00000 0.00340 0.00340 1.91713 A34 1.93112 -0.00053 0.00000 -0.00460 -0.00460 1.92652 A35 1.92708 0.00019 0.00000 0.00167 0.00166 1.92874 A36 1.90100 -0.00005 0.00000 -0.00126 -0.00126 1.89974 A37 1.89441 -0.00002 0.00000 0.00248 0.00247 1.89688 A38 1.89587 -0.00001 0.00000 -0.00164 -0.00164 1.89423 A39 1.98504 0.00055 0.00000 0.00228 0.00227 1.98731 A40 2.14216 0.00124 0.00000 0.00492 0.00491 2.14707 A41 2.15597 -0.00179 0.00000 -0.00716 -0.00717 2.14880 A42 1.92917 -0.00014 0.00000 -0.00076 -0.00077 1.92840 A43 2.11098 -0.00028 0.00000 -0.00173 -0.00173 2.10925 A44 2.24270 0.00042 0.00000 0.00262 0.00261 2.24531 A45 1.99028 0.00052 0.00000 0.00221 0.00221 1.99249 A46 2.08533 -0.00014 0.00000 -0.00061 -0.00061 2.08471 A47 2.20752 -0.00038 0.00000 -0.00159 -0.00159 2.20593 A48 2.11673 -0.00047 0.00000 -0.00191 -0.00191 2.11482 A49 2.09139 -0.00009 0.00000 -0.00041 -0.00041 2.09099 A50 2.07506 0.00056 0.00000 0.00231 0.00231 2.07738 A51 2.10858 -0.00031 0.00000 -0.00122 -0.00122 2.10736 A52 2.09496 0.00041 0.00000 0.00225 0.00225 2.09721 A53 2.07946 -0.00010 0.00000 -0.00097 -0.00097 2.07849 A54 2.09217 -0.00061 0.00000 -0.00252 -0.00252 2.08965 A55 2.10305 -0.00033 0.00000 -0.00266 -0.00266 2.10040 A56 2.08792 0.00093 0.00000 0.00518 0.00518 2.09310 A57 2.09470 -0.00039 0.00000 -0.00165 -0.00165 2.09305 A58 2.09839 -0.00082 0.00000 -0.00336 -0.00336 2.09503 A59 2.09010 0.00120 0.00000 0.00501 0.00501 2.09511 A60 2.09331 -0.00085 0.00000 -0.00370 -0.00370 2.08961 A61 2.08816 0.00091 0.00000 0.00488 0.00488 2.09304 A62 2.10172 -0.00006 0.00000 -0.00118 -0.00118 2.10053 A63 2.10710 0.00001 0.00000 0.00014 0.00014 2.10723 A64 2.07833 0.00045 0.00000 0.00277 0.00277 2.08110 A65 2.09773 -0.00046 0.00000 -0.00290 -0.00290 2.09483 A66 2.10060 0.00087 0.00000 0.00340 0.00340 2.10400 A67 2.13658 -0.00023 0.00000 -0.00099 -0.00099 2.13559 A68 2.04600 -0.00065 0.00000 -0.00242 -0.00242 2.04359 A69 2.09019 0.00007 0.00000 0.00037 0.00037 2.09056 A70 2.08740 0.00034 0.00000 0.00219 0.00218 2.08958 A71 2.10555 -0.00041 0.00000 -0.00249 -0.00250 2.10305 A72 2.07184 -0.00055 0.00000 -0.00214 -0.00214 2.06970 A73 2.07432 0.00007 0.00000 0.00034 0.00034 2.07466 A74 2.13702 0.00048 0.00000 0.00180 0.00180 2.13882 A75 2.06503 -0.00033 0.00000 -0.00163 -0.00163 2.06340 A76 2.09480 0.00057 0.00000 0.00336 0.00336 2.09816 A77 2.12333 -0.00024 0.00000 -0.00171 -0.00171 2.12161 A78 2.07739 0.00004 0.00000 0.00020 0.00020 2.07759 A79 2.12432 -0.00029 0.00000 -0.00180 -0.00180 2.12252 A80 2.08146 0.00025 0.00000 0.00160 0.00160 2.08306 A81 2.07659 -0.00046 0.00000 -0.00194 -0.00194 2.07464 A82 2.05562 0.00008 0.00000 0.00021 0.00021 2.05582 A83 2.15071 0.00038 0.00000 0.00168 0.00168 2.15239 A84 3.13958 0.00012 0.00000 0.00674 0.00674 3.14632 A85 3.14421 -0.00013 0.00000 -0.00714 -0.00714 3.13707 D1 -0.00065 -0.00002 0.00000 -0.00175 -0.00176 -0.00240 D2 3.13545 0.00007 0.00000 0.00483 0.00485 3.14030 D3 0.00628 0.00002 0.00000 0.00125 0.00125 0.00753 D4 -3.10944 -0.00009 0.00000 -0.00344 -0.00343 -3.11287 D5 1.14841 0.00068 0.00000 0.04317 0.04319 1.19160 D6 -0.95341 0.00122 0.00000 0.05412 0.05410 -0.89931 D7 -3.03071 0.00060 0.00000 0.04511 0.04511 -2.98560 D8 0.00644 0.00002 0.00000 0.00081 0.00082 0.00726 D9 3.07641 -0.00005 0.00000 -0.00080 -0.00080 3.07561 D10 -0.00874 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-0.00076 0.00957 D29 3.14081 0.00000 0.00000 -0.00002 -0.00002 3.14079 D30 1.20655 0.00059 0.00000 0.03850 0.03850 1.24505 D31 -2.96044 -0.00016 0.00000 0.02657 0.02658 -2.93386 D32 -0.85144 0.00021 0.00000 0.03262 0.03263 -0.81882 D33 -2.96093 0.00038 0.00000 0.03617 0.03616 -2.92477 D34 -0.84474 -0.00038 0.00000 0.02424 0.02425 -0.82050 D35 1.26426 0.00000 0.00000 0.03030 0.03029 1.29455 D36 -0.87818 0.00044 0.00000 0.03583 0.03583 -0.84235 D37 1.23800 -0.00032 0.00000 0.02391 0.02391 1.26192 D38 -2.93618 0.00006 0.00000 0.02996 0.02996 -2.90622 D39 -0.96035 -0.00060 0.00000 -0.04806 -0.04805 -1.00841 D40 1.16495 -0.00058 0.00000 -0.05453 -0.05451 1.11044 D41 -3.05618 -0.00060 0.00000 -0.05146 -0.05145 -3.10763 D42 -3.07239 0.00009 0.00000 -0.03546 -0.03547 -3.10786 D43 -0.94709 0.00010 0.00000 -0.04192 -0.04192 -0.98901 D44 1.11497 0.00009 0.00000 -0.03885 -0.03887 1.07610 D45 1.08631 0.00010 0.00000 -0.03823 -0.03824 1.04807 D46 -3.07157 0.00011 0.00000 -0.04470 -0.04470 -3.11627 D47 -1.00951 0.00010 0.00000 -0.04163 -0.04164 -1.05115 D48 0.06410 0.00025 0.00000 0.02931 0.02932 0.09342 D49 -3.07967 0.00021 0.00000 0.02681 0.02682 -3.05285 D50 2.15691 0.00011 0.00000 0.02698 0.02698 2.18389 D51 -0.98687 0.00007 0.00000 0.02448 0.02448 -0.96239 D52 -2.02273 0.00019 0.00000 0.02763 0.02762 -1.99511 D53 1.11669 0.00015 0.00000 0.02513 0.02512 1.14180 D54 1.01117 -0.00033 0.00000 0.00269 0.00269 1.01386 D55 3.10837 -0.00046 0.00000 0.00040 0.00040 3.10877 D56 -1.07535 -0.00069 0.00000 -0.00356 -0.00356 -1.07891 D57 -1.11555 0.00069 0.00000 0.01528 0.01529 -1.10026 D58 0.98165 0.00056 0.00000 0.01300 0.01300 0.99465 D59 3.08112 0.00033 0.00000 0.00904 0.00904 3.09016 D60 3.08635 0.00022 0.00000 0.00968 0.00968 3.09603 D61 -1.09964 0.00008 0.00000 0.00740 0.00740 -1.09224 D62 0.99983 -0.00015 0.00000 0.00344 0.00343 1.00327 D63 2.30278 0.00009 0.00000 0.01971 0.01971 2.32248 D64 -0.84485 0.00020 0.00000 0.02697 0.02696 -0.81789 D65 -1.84243 0.00016 0.00000 0.01383 0.01384 -1.82858 D66 1.29313 0.00027 0.00000 0.02109 0.02110 1.31423 D67 0.25040 0.00011 0.00000 0.01627 0.01627 0.26668 D68 -2.89723 0.00021 0.00000 0.02353 0.02353 -2.87370 D69 -0.01062 -0.00002 0.00000 -0.00059 -0.00059 -0.01121 D70 -3.14018 -0.00002 0.00000 -0.00140 -0.00140 -3.14158 D71 3.10262 0.00009 0.00000 0.00446 0.00447 3.10709 D72 -0.02694 0.00008 0.00000 0.00365 0.00366 -0.02328 D73 2.88011 0.00010 0.00000 0.00809 0.00809 2.88820 D74 -0.26209 0.00012 0.00000 0.00885 0.00885 -0.25324 D75 -0.27411 0.00011 0.00000 0.00896 0.00895 -0.26515 D76 2.86688 0.00013 0.00000 0.00972 0.00972 2.87659 D77 3.13005 0.00004 0.00000 0.00214 0.00214 3.13219 D78 -0.03216 0.00011 0.00000 0.00531 0.00531 -0.02685 D79 -0.01094 0.00003 0.00000 0.00138 0.00138 -0.00956 D80 3.11003 0.00010 0.00000 0.00455 0.00455 3.11459 D81 -3.13320 -0.00006 0.00000 -0.00257 -0.00257 -3.13578 D82 0.00074 -0.00005 0.00000 -0.00224 -0.00224 -0.00150 D83 0.00780 -0.00004 0.00000 -0.00183 -0.00183 0.00597 D84 -3.14145 -0.00004 0.00000 -0.00149 -0.00149 3.14024 D85 0.00616 0.00001 0.00000 0.00033 0.00033 0.00649 D86 3.13793 0.00003 0.00000 0.00113 0.00112 3.13906 D87 -3.11500 -0.00007 0.00000 -0.00285 -0.00285 -3.11784 D88 0.01678 -0.00005 0.00000 -0.00205 -0.00205 0.01473 D89 3.14086 -0.00004 0.00000 -0.00156 -0.00156 3.13931 D90 0.00188 -0.00004 0.00000 -0.00163 -0.00163 0.00024 D91 0.00900 -0.00005 0.00000 -0.00231 -0.00231 0.00669 D92 -3.12998 -0.00005 0.00000 -0.00238 -0.00238 -3.13237 D93 3.13923 0.00002 0.00000 0.00112 0.00112 3.14035 D94 0.00003 0.00005 0.00000 0.00206 0.00207 0.00210 D95 -0.00497 0.00003 0.00000 0.00120 0.00120 -0.00378 D96 3.13901 0.00005 0.00000 0.00214 0.00214 3.14116 D97 0.00007 0.00001 0.00000 0.00055 0.00055 0.00062 D98 -3.13378 0.00000 0.00000 0.00018 0.00018 -3.13360 D99 3.13925 -0.00001 0.00000 -0.00040 -0.00040 3.13886 D100 0.00540 -0.00002 0.00000 -0.00076 -0.00076 0.00464 D101 3.13456 -0.00004 0.00000 -0.00187 -0.00188 3.13269 D102 -0.01707 0.00017 0.00000 0.00678 0.00679 -0.01028 D103 -0.00496 0.00000 0.00000 0.00050 0.00050 -0.00446 D104 3.12660 0.00020 0.00000 0.00915 0.00916 3.13576 D105 0.03258 0.00007 0.00000 0.00339 0.00339 0.03598 D106 -3.13462 0.00001 0.00000 0.00074 0.00074 -3.13389 D107 -3.11112 0.00003 0.00000 0.00098 0.00098 -3.11014 D108 0.00486 -0.00003 0.00000 -0.00168 -0.00168 0.00318 D109 -3.13947 -0.00003 0.00000 -0.00121 -0.00121 -3.14068 D110 -0.00047 0.00003 0.00000 0.00105 0.00105 0.00058 D111 0.01227 -0.00024 0.00000 -0.00998 -0.00997 0.00230 D112 -3.13192 -0.00018 0.00000 -0.00772 -0.00771 -3.13963 D113 -3.13798 0.00002 0.00000 0.00082 0.00082 -3.13715 D114 -0.00493 0.00009 0.00000 0.00364 0.00365 -0.00129 D115 0.00621 -0.00003 0.00000 -0.00144 -0.00143 0.00478 D116 3.13925 0.00003 0.00000 0.00138 0.00139 3.14064 D117 -0.00627 0.00000 0.00000 0.00028 0.00028 -0.00599 D118 3.12993 0.00004 0.00000 0.00170 0.00169 3.13163 D119 -3.13916 -0.00006 0.00000 -0.00262 -0.00261 3.14141 D120 -0.00296 -0.00003 0.00000 -0.00120 -0.00119 -0.00415 D121 3.11709 -0.00004 0.00000 -0.00136 -0.00136 3.11573 D122 0.00082 0.00003 0.00000 0.00130 0.00130 0.00212 D123 -0.01925 -0.00007 0.00000 -0.00273 -0.00273 -0.02199 D124 -3.13552 -0.00000 0.00000 -0.00007 -0.00007 -3.13559 Item Value Threshold Converged? Maximum Force 0.004680 0.000002 NO RMS Force 0.000704 0.000001 NO Maximum Displacement 0.251560 0.000006 NO RMS Displacement 0.060459 0.000004 NO Predicted change in Energy=-3.659483D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.929282 8.050452 6.702772 2 9 0 -1.681927 11.063125 3.014060 3 9 0 2.346942 9.128690 -0.034148 4 8 0 1.136545 8.317549 4.529536 5 7 0 1.048835 11.285072 5.000353 6 7 0 2.314445 11.080831 5.421590 7 7 0 2.179218 12.985632 4.221457 8 7 0 -0.486985 7.332020 6.501013 9 7 0 3.629058 4.048699 11.986968 10 6 0 2.951523 12.126700 4.932736 11 6 0 0.990523 12.419506 4.283511 12 6 0 0.002699 10.324451 5.244847 13 6 0 0.032910 9.138889 4.251714 14 6 0 -1.290880 8.326185 4.395666 15 6 0 -1.294222 7.111054 3.467725 16 6 0 -1.448226 7.880321 5.817749 17 6 0 -2.179277 7.330108 8.063003 18 6 0 -0.878283 7.017146 7.782327 19 6 0 2.860563 4.551679 11.279487 20 6 0 0.081301 6.389132 8.694888 21 6 0 -0.162822 6.325782 10.070715 22 6 0 0.742320 5.722136 10.921212 23 6 0 1.921100 5.173911 10.404096 24 6 0 2.179646 5.238320 9.031951 25 6 0 1.264641 5.841124 8.189791 26 6 0 0.187296 9.627635 2.822558 27 6 0 1.221493 9.154148 2.020933 28 6 0 1.340895 9.602108 0.718252 29 6 0 0.465120 10.516561 0.162946 30 6 0 -0.566533 11.001110 0.954168 31 6 0 -0.682997 10.549932 2.253651 32 1 0 4.005194 12.277840 5.100368 33 1 0 0.072895 12.781809 3.850486 34 1 0 0.956588 7.898543 5.386573 35 1 0 -2.120042 8.985014 4.139399 36 1 0 -2.730328 7.160734 8.971901 37 1 0 -1.059511 6.765494 10.483937 38 1 0 0.548373 5.678903 11.983046 39 1 0 3.090736 4.814698 8.634725 40 1 0 1.456017 5.887006 7.128063 41 1 0 1.924516 8.441497 2.420998 42 1 0 0.594203 10.841375 -0.858646 43 1 0 -1.276090 11.723539 0.579120 44 1 0 -0.949969 10.843791 5.190328 45 1 0 0.133154 9.938752 6.253084 46 1 0 -0.440564 6.473852 3.690395 47 1 0 -2.207486 6.534644 3.601384 48 1 0 -1.232686 7.425515 2.427268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923281 0.000000 3 F 8.624804 5.409750 0.000000 4 O 4.617927 4.216472 4.790639 0.000000 5 N 5.402446 3.384033 5.628611 3.005921 0.000000 6 N 6.190421 4.665565 5.794565 3.133519 1.349416 7 N 7.523943 4.479094 5.745807 4.793024 2.185486 8 N 2.553756 5.244795 7.346257 2.737488 4.498594 9 N 9.324622 12.566694 13.113251 8.947010 10.384384 10 C 7.371072 5.126535 5.832968 4.238673 2.081617 11 C 6.348727 3.254729 5.595670 4.111923 1.343207 12 C 3.986619 2.891369 5.898568 2.413490 1.441170 13 C 3.995869 2.859219 4.870673 1.403494 2.489712 14 C 2.843085 3.090726 5.788006 2.431129 3.820330 15 C 3.744519 3.996872 5.439857 2.914052 5.026061 16 C 1.733707 4.248003 7.085649 2.920908 4.300672 17 C 1.712201 6.298777 9.449096 4.945211 5.953342 18 C 2.537668 6.304931 8.715387 4.041191 5.446867 19 C 8.167621 11.460820 12.215202 7.919333 9.383414 20 C 3.973930 7.564851 9.425198 4.709828 6.209342 21 C 4.687304 8.634030 10.782554 6.029938 7.195224 22 C 6.057800 9.845109 11.584443 6.909783 8.129992 23 C 6.745405 10.113222 11.170432 6.708833 8.204120 24 C 6.279674 9.222532 9.866971 5.553508 7.354980 25 C 4.968032 7.920842 8.922592 4.421148 6.313134 26 C 5.220788 2.364593 3.615769 2.351845 2.869171 27 C 6.353479 3.613909 2.343212 2.645789 3.667096 28 C 7.513757 4.067279 1.342520 4.027125 4.610213 29 C 7.770005 3.610733 2.346548 4.934934 4.932731 30 C 6.880074 2.343311 3.601536 4.783851 4.365967 31 C 5.575650 1.356263 4.053947 3.670684 3.329271 32 H 8.278012 6.178313 6.247416 4.923302 3.120200 33 H 6.287635 2.594780 5.797150 4.639190 2.124823 34 H 4.105539 4.754488 5.729796 0.970805 3.409729 35 H 2.845902 2.403514 6.114988 3.347099 4.009151 36 H 2.445430 7.198866 10.524279 6.002128 6.860425 37 H 4.409577 8.640375 11.305694 6.533485 7.412247 38 H 6.752749 10.696111 12.631264 7.928632 8.968701 39 H 7.102335 9.665041 9.711494 5.739460 7.696997 40 H 4.908383 7.318737 7.911987 3.572386 5.816534 41 H 6.484279 4.497898 2.584264 2.254373 3.937742 42 H 8.796548 4.497532 2.585571 5.974641 5.893338 43 H 7.329647 2.555344 4.498411 5.746944 5.014462 44 H 3.742715 2.306515 6.411423 3.342467 2.055733 45 H 3.625798 3.879433 6.714636 2.570158 2.054357 46 H 4.213526 4.802065 5.356359 2.567225 5.204050 47 H 3.526652 4.596553 6.378791 3.901635 5.926830 48 H 4.642082 3.711920 4.666167 3.290670 5.169361 6 7 8 9 10 6 N 0.000000 7 N 2.255410 0.000000 8 N 4.802786 6.653446 0.000000 9 N 9.709957 11.927865 7.603795 0.000000 10 C 1.318593 1.356517 6.105062 10.745945 0.000000 11 C 2.200011 1.318084 5.743071 11.677994 2.086325 12 C 2.438754 3.586984 3.282131 9.899077 3.470026 13 C 3.216388 4.405109 2.931623 9.933603 4.231915 14 C 4.651770 5.812260 2.463148 10.006525 5.721043 15 C 5.709570 6.866117 3.146632 10.305057 6.732704 16 C 4.955593 6.463026 1.300565 8.861117 6.178412 17 C 6.421723 8.107954 2.302970 7.739632 7.689667 18 C 5.681560 7.592821 1.376236 6.841550 6.992504 19 C 8.788801 11.018692 6.462985 1.159355 9.882836 20 C 6.141127 8.241762 2.454602 5.376058 7.437179 21 C 7.096598 9.168019 3.722952 4.820320 8.351564 22 C 7.837922 9.985478 4.862208 3.502783 9.042171 23 C 7.737687 9.965673 5.068566 2.586253 8.907235 24 C 6.869338 9.119303 4.230857 3.499731 8.052896 25 C 6.018268 8.223632 2.853583 4.818901 7.277530 26 C 3.659441 4.147387 4.388113 11.267505 4.282421 27 C 4.058463 4.521041 5.129343 11.453551 4.506403 28 C 5.025516 4.942011 6.475706 12.769495 5.170064 29 C 5.602833 5.050342 7.156738 13.843815 5.614770 30 C 5.316414 4.706661 6.651018 13.698966 5.428875 31 C 4.393444 4.242307 5.332303 12.473865 4.782618 32 H 2.096341 2.146542 6.826611 10.737108 1.077574 33 H 3.222769 2.148432 6.085965 12.454551 3.144349 34 H 3.460052 5.360111 1.909667 8.094974 4.697131 35 H 5.069629 5.873271 3.313078 10.908881 6.018334 36 H 7.309009 8.977739 3.341738 7.695270 8.559153 37 H 7.458758 9.402028 4.063548 5.623411 8.697514 38 H 8.680584 10.783794 5.818715 3.485426 9.851705 39 H 7.084581 9.331236 4.867208 3.480528 8.196918 40 H 5.533965 7.704666 2.501302 5.631202 6.781577 41 H 4.015182 4.894455 4.867525 10.663485 4.576494 42 H 6.515976 5.737382 8.224909 14.844547 6.383504 43 H 6.062552 5.176741 7.414644 14.598035 6.081877 44 H 3.281169 3.913823 3.776875 10.645895 4.115076 45 H 2.598800 4.194921 2.690928 8.932609 3.804424 46 H 5.640156 7.039074 2.939078 9.553864 6.708528 47 H 6.665495 7.825785 3.464647 10.514903 7.723921 48 H 5.908421 6.765731 4.142488 11.243990 6.773929 11 12 13 14 15 11 C 0.000000 12 C 2.507832 0.000000 13 C 3.417672 1.546862 0.000000 14 C 4.687499 2.527354 1.560009 0.000000 15 C 5.836542 3.894366 2.547162 1.528931 0.000000 16 C 5.376392 2.899512 2.496042 1.498624 2.477519 17 C 7.087607 4.655009 4.763548 3.902664 4.684858 18 C 6.702212 4.260657 4.218684 3.654216 4.335622 19 C 10.693149 8.826616 8.855942 8.880786 9.210660 20 C 7.526775 5.234089 5.225447 4.911045 5.453115 21 C 8.482654 6.269429 6.466271 6.122116 6.745087 22 C 9.432680 7.345029 7.527261 7.314213 7.850545 23 C 9.530278 7.538313 7.558976 7.506989 7.886955 24 C 8.690865 6.704474 6.532502 6.563124 6.821694 25 C 7.655670 5.510481 5.282127 5.205920 5.518914 26 C 3.251784 2.527274 1.518287 2.520604 2.990704 27 C 3.979343 3.639875 2.527715 3.554840 3.549120 28 C 4.557583 4.775209 3.796150 4.698680 4.550691 29 C 4.569059 5.106511 4.336220 5.079094 5.061059 30 C 3.939644 4.380848 3.834190 4.418575 4.688287 31 C 3.227430 3.077056 2.548690 3.146871 3.697763 32 H 3.126591 4.456071 5.133446 6.645342 7.579248 33 H 1.077411 2.826266 3.665167 4.691448 5.845766 34 H 4.653709 2.610559 1.918214 2.493168 3.060762 35 H 4.635959 2.742651 2.161364 1.089604 2.155192 36 H 7.967460 5.600846 5.816249 4.936823 5.688658 37 H 8.638042 6.422034 6.757736 6.289383 7.028637 38 H 10.242757 8.202573 8.485912 8.243743 8.829321 39 H 9.009832 7.168306 6.874570 7.035533 7.155347 40 H 7.140149 5.034834 4.568738 4.578322 4.739217 41 H 4.490641 3.900388 2.723243 3.775100 3.636755 42 H 5.393454 6.153838 5.415652 6.122704 6.016554 43 H 4.398228 5.036046 4.677803 5.109623 5.442369 44 H 2.659080 1.086399 2.180307 2.661963 4.125433 45 H 3.281530 1.087347 2.157617 2.842225 4.217997 46 H 6.144151 4.176112 2.764358 2.156752 1.088273 47 H 6.732322 4.684925 3.496341 2.163486 1.088193 48 H 5.773062 4.227146 2.804637 2.165453 1.088679 16 17 18 19 20 16 C 0.000000 17 C 2.424528 0.000000 18 C 2.220242 1.367227 0.000000 19 C 7.712075 6.592831 5.682220 0.000000 20 C 3.583437 2.528820 1.465595 4.216715 0.000000 21 C 4.707077 3.017560 2.495313 3.708023 1.398753 22 C 5.958320 4.392113 3.762446 2.446484 2.416267 23 C 6.301713 5.190664 4.255318 1.426910 2.789806 24 C 5.520210 4.930989 3.751895 2.446741 2.416823 25 C 4.140598 3.754160 2.478140 3.708889 1.398473 26 C 3.833955 6.192057 5.705210 10.219165 6.706966 27 C 4.813091 7.169307 6.493804 10.468528 7.313481 28 C 6.062064 8.455707 7.842700 11.804910 8.691174 29 C 6.525906 8.919485 8.491501 12.841161 9.485621 30 C 5.845608 8.161663 7.911568 12.647227 9.033757 31 C 4.518317 6.808428 6.563914 11.401823 7.706227 32 H 7.042201 8.456060 7.662646 9.959179 7.936900 33 H 5.496228 7.248354 7.042404 11.432243 8.020886 34 H 2.443231 4.161736 3.143764 7.039393 3.740240 35 H 2.118618 4.258743 4.322660 9.769428 5.686562 36 H 3.479981 1.076308 2.205850 6.587122 2.928714 37 H 4.813237 2.726460 2.719351 4.571745 2.154947 38 H 6.844234 5.053048 4.633819 2.666805 3.396258 39 H 6.159186 5.867469 4.618492 2.667756 3.396934 40 H 3.758305 4.021445 2.674740 4.581502 2.144041 41 H 4.819567 7.064597 6.215168 9.720066 6.853564 42 H 7.583773 9.980832 9.563438 13.857522 10.552513 43 H 6.499476 8.725050 8.613627 13.529424 9.806329 44 H 3.069866 4.702067 4.622425 9.549276 5.761028 45 H 2.631999 3.927871 3.449256 7.856465 4.308700 46 H 2.742110 4.782886 4.150984 8.496264 5.032342 47 H 2.701777 4.532064 4.413602 9.411192 5.586010 48 H 3.427633 5.715475 5.382288 10.167369 6.487196 21 22 23 24 25 21 C 0.000000 22 C 1.380947 0.000000 23 C 2.404305 1.399101 0.000000 24 C 2.783660 2.422662 1.397776 0.000000 25 C 2.410481 2.783457 2.404009 1.381970 0.000000 26 C 7.972490 9.008283 8.962224 7.860795 6.656240 27 C 8.643782 9.551087 9.306404 8.087406 7.002342 28 C 10.023176 10.932194 10.665887 9.426757 8.365089 29 C 10.775937 11.781495 11.642377 10.462250 9.323582 30 C 10.253444 11.354410 11.377421 10.295719 9.073748 31 C 8.900590 10.023260 10.105082 9.074872 7.823293 32 H 8.803618 9.354454 9.107073 8.267092 7.647645 33 H 8.968116 10.014104 10.210082 9.390964 8.271816 34 H 5.066344 5.951041 5.790461 4.675622 3.490831 35 H 6.788426 8.051861 8.372679 7.514126 6.143761 36 H 2.914896 4.234224 5.256846 5.273246 4.279350 37 H 1.080809 2.127533 3.379875 3.864281 3.394001 38 H 2.140388 1.080267 2.152319 3.400607 3.863695 39 H 3.864076 3.400959 2.151222 1.080429 2.141527 40 H 3.387088 3.863227 3.384848 2.137574 1.079813 41 H 8.206790 9.002563 8.625948 7.350519 6.362103 42 H 11.849667 12.844983 12.677940 11.477446 10.359836 43 H 10.975678 12.126404 12.233144 11.200470 9.948891 44 H 6.697028 7.870083 8.220338 7.481568 6.239227 45 H 5.264548 6.319996 6.567448 5.831320 4.671365 46 H 6.388078 7.365392 7.234714 6.076534 4.853105 47 H 6.787969 7.933562 8.073024 7.100595 5.795698 48 H 7.795916 8.885338 8.868251 7.749172 6.477161 26 27 28 29 30 26 C 0.000000 27 C 1.391529 0.000000 28 C 2.399906 1.382716 0.000000 29 C 2.817962 2.424950 1.382596 0.000000 30 C 2.438355 2.783216 2.377214 1.387489 0.000000 31 C 1.389855 2.372647 2.711451 2.385442 1.380501 32 H 5.175747 5.195129 5.784547 6.325533 6.302517 33 H 3.319419 4.222140 4.639959 4.345473 3.459540 34 H 3.186807 3.601978 4.984280 5.863602 5.620679 35 H 2.733284 3.960095 4.905420 4.984062 4.077221 36 H 7.239651 8.240542 9.521444 9.953399 9.149565 37 H 8.273035 9.084661 10.448777 11.086832 10.440305 38 H 9.981854 10.572327 11.954715 12.772025 12.296547 39 H 8.085518 8.128169 9.415508 10.544009 10.518473 40 H 5.842887 6.067289 7.409515 8.421847 8.268117 41 H 2.141520 1.078038 2.141723 3.396252 3.861158 42 H 3.897435 3.395910 2.140079 1.079730 2.158499 43 H 3.401077 3.862450 3.371712 2.159122 1.079831 44 H 2.894606 4.197047 5.175839 5.232984 4.256387 45 H 3.445030 4.439728 5.675063 6.126487 5.449466 46 H 3.330720 3.568406 4.668321 5.441199 5.291396 47 H 3.988501 4.595380 5.505705 5.900960 5.445162 48 H 2.649894 3.029236 3.779102 4.190974 3.924113 31 32 33 34 35 31 C 0.000000 32 H 5.750531 0.000000 33 H 2.846494 4.156822 0.000000 34 H 4.419649 5.343608 5.194878 0.000000 35 H 2.840794 7.020305 4.394098 3.493066 0.000000 36 H 7.798276 9.302731 8.104532 5.195411 5.201300 37 H 9.066495 9.220629 9.026686 5.597461 6.804715 38 H 10.950083 10.142329 10.808140 6.971865 8.920404 39 H 9.372943 8.308212 9.770935 4.961369 8.046843 40 H 7.076592 7.173048 7.758470 2.707120 5.596245 41 H 3.357474 5.121111 4.930542 3.166436 4.427953 42 H 3.376770 7.014852 5.119860 6.913345 5.982780 43 H 2.129124 6.974303 3.693444 6.536593 4.570269 44 H 2.963393 5.159286 2.568529 3.513966 2.434867 45 H 4.127360 4.668274 3.722779 2.364601 3.233291 46 H 4.328675 7.445741 6.330844 2.618931 3.054207 47 H 4.501443 8.592360 6.655018 3.880527 2.510263 48 H 3.177150 7.624035 5.693855 3.711356 2.480087 36 37 38 39 40 36 H 0.000000 37 H 2.287815 0.000000 38 H 4.691769 2.452203 0.000000 39 H 6.285090 4.944667 4.292052 0.000000 40 H 4.748432 4.285033 4.943479 2.468234 0.000000 41 H 8.137706 8.759246 10.047809 7.288631 5.376000 42 H 11.010871 12.165597 13.840602 11.518576 9.438009 43 H 9.662959 11.078561 13.035176 11.475802 9.187937 44 H 5.570896 6.683322 8.663840 8.033749 5.840660 45 H 4.827927 5.421451 7.152006 6.377730 4.351115 46 H 5.797338 6.827910 8.389159 6.298354 3.969757 47 H 5.432109 6.981453 8.864498 7.507589 5.126222 48 H 6.719023 8.085514 9.876017 8.002553 5.629708 41 42 43 44 45 41 H 0.000000 42 H 4.276121 0.000000 43 H 4.940465 2.518607 0.000000 44 H 4.658635 6.242961 4.705693 0.000000 45 H 4.487275 7.183592 6.112716 1.766833 0.000000 46 H 3.328153 6.390600 6.159330 4.648188 4.347649 47 H 4.701366 6.803621 6.076694 4.761811 4.908978 48 H 3.316653 5.079651 4.678734 4.404435 4.776897 46 47 48 46 H 0.000000 47 H 1.770206 0.000000 48 H 1.768787 1.767041 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2369608 0.0709837 0.0661631 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3137.3295000069 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3137.2895924589 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= 0.026753 -0.015268 0.017684 Rot= 1.000000 0.000467 0.000136 -0.000498 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= 39574272. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3093. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3104 1551. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2923. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2281 820. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55934496 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 0.000973406 -0.000468287 -0.000426415 2 9 -0.000254003 -0.000800210 -0.000066685 3 9 0.000795092 -0.000394876 -0.000490706 4 8 0.002847406 0.002486390 -0.003611364 5 7 0.002446566 0.001702404 0.000096168 6 7 0.000207718 -0.001785434 0.001052284 7 7 0.000562516 0.001378469 -0.000485513 8 7 -0.001235245 -0.000860534 0.001972083 9 7 -0.000126209 -0.000175036 0.000204328 10 6 -0.002808941 -0.000231282 -0.000776281 11 6 -0.000188218 -0.000424820 0.000577600 12 6 -0.000637588 -0.000196029 0.000072981 13 6 -0.000108294 0.000024911 -0.000270949 14 6 0.000906083 -0.000192801 -0.000674565 15 6 -0.000308631 -0.000059304 -0.000169479 16 6 -0.002359637 0.001525616 -0.000185751 17 6 0.000417424 -0.000038205 -0.000170179 18 6 0.000074514 -0.000255608 0.000899957 19 6 0.000434389 0.000254891 -0.000336579 20 6 0.000145693 -0.000094552 -0.000023000 21 6 -0.000117236 0.000057941 -0.000223440 22 6 0.000382293 -0.000212959 0.000080765 23 6 -0.000558731 0.000046983 0.000145950 24 6 0.000347577 -0.000216303 0.000206866 25 6 -0.000387072 0.000342122 0.000084472 26 6 0.000138059 -0.000299014 0.000324314 27 6 -0.000191258 -0.000191457 0.000111486 28 6 -0.001170447 0.000596330 0.000898186 29 6 0.000445632 -0.000263595 -0.000345664 30 6 -0.000058100 -0.000027598 0.000213217 31 6 -0.000203444 0.000115104 0.000088434 32 1 -0.000213470 -0.000119400 -0.000014974 33 1 0.000329206 0.000209240 0.000042390 34 1 -0.000746782 -0.001876344 0.001318099 35 1 -0.000056666 0.000267730 -0.000261900 36 1 -0.000025354 0.000100659 -0.000114777 37 1 0.000037255 -0.000084156 -0.000022822 38 1 -0.000001140 -0.000000748 -0.000085161 39 1 -0.000095630 0.000020064 0.000038385 40 1 0.000075950 -0.000118785 -0.000003187 41 1 0.000045893 -0.000138144 0.000049949 42 1 -0.000111989 0.000052904 0.000052688 43 1 0.000028840 0.000001081 -0.000031925 44 1 0.000500830 0.000503976 0.000087616 45 1 -0.000035013 0.000032303 -0.000034661 46 1 0.000073144 0.000014424 0.000068951 47 1 -0.000071537 -0.000153282 -0.000005270 48 1 -0.000144851 -0.000054777 0.000144077 ------------------------------------------------------------------- Cartesian Forces: Max 0.003611364 RMS 0.000764379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002812197 RMS 0.000638235 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= -1.04D-04 DEPred=-3.66D-04 R= 2.85D-01 Trust test= 2.85D-01 RLast= 2.12D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00222 0.00332 0.00386 0.00635 0.00783 Eigenvalues --- 0.01007 0.01213 0.01322 0.01377 0.01538 Eigenvalues --- 0.01717 0.01734 0.01747 0.01759 0.01846 Eigenvalues --- 0.02048 0.02120 0.02125 0.02185 0.02193 Eigenvalues --- 0.02219 0.02227 0.02227 0.02231 0.02256 Eigenvalues --- 0.02262 0.02265 0.02281 0.02292 0.02294 Eigenvalues --- 0.02298 0.02311 0.02317 0.02332 0.02392 Eigenvalues --- 0.02491 0.02548 0.02585 0.04236 0.04464 Eigenvalues --- 0.04739 0.05147 0.05421 0.05635 0.05690 Eigenvalues --- 0.05828 0.06660 0.07151 0.09557 0.12750 Eigenvalues --- 0.15326 0.15996 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16306 Eigenvalues --- 0.17100 0.17493 0.18427 0.21984 0.22136 Eigenvalues --- 0.22368 0.22826 0.23346 0.23491 0.23622 Eigenvalues --- 0.23805 0.24273 0.24545 0.24779 0.24965 Eigenvalues --- 0.24994 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.26446 0.27701 0.29496 0.29841 Eigenvalues --- 0.31071 0.31560 0.33366 0.34511 0.34900 Eigenvalues --- 0.34973 0.35028 0.35059 0.35087 0.35562 Eigenvalues --- 0.35828 0.35950 0.35958 0.35996 0.36005 Eigenvalues --- 0.36042 0.36219 0.36259 0.36296 0.36462 Eigenvalues --- 0.36683 0.39080 0.41242 0.42160 0.42923 Eigenvalues --- 0.43577 0.43801 0.44546 0.46073 0.46116 Eigenvalues --- 0.47191 0.47308 0.47453 0.47814 0.47934 Eigenvalues --- 0.48459 0.48811 0.48923 0.49684 0.52006 Eigenvalues --- 0.52604 0.53716 0.54552 0.56452 0.59297 Eigenvalues --- 0.62330 0.64742 1.28481 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-8.58641843D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.54982 0.45018 Iteration 1 RMS(Cart)= 0.10968323 RMS(Int)= 0.00187653 Iteration 2 RMS(Cart)= 0.00381995 RMS(Int)= 0.00000546 Iteration 3 RMS(Cart)= 0.00000372 RMS(Int)= 0.00000502 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000502 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27623 -0.00086 0.00074 -0.00381 -0.00306 3.27317 R2 3.23559 0.00013 0.00124 -0.00380 -0.00256 3.23303 R3 2.56296 -0.00015 0.00164 -0.00531 -0.00367 2.55929 R4 2.53699 0.00101 -0.00260 0.00919 0.00659 2.54358 R5 2.65222 0.00084 -0.00243 0.00868 0.00626 2.65848 R6 1.83456 0.00211 -0.00144 0.00677 0.00534 1.83989 R7 2.55003 -0.00111 -0.00129 0.00288 0.00159 2.55162 R8 2.53829 0.00006 0.00253 -0.00788 -0.00535 2.53295 R9 2.72342 0.00064 -0.00272 0.00947 0.00675 2.73016 R10 2.49178 0.00004 -0.00030 0.00094 0.00065 2.49243 R11 2.56344 -0.00012 -0.00005 0.00003 -0.00002 2.56342 R12 2.49082 -0.00056 -0.00338 0.01013 0.00675 2.49757 R13 2.45771 0.00143 -0.00038 0.00248 0.00210 2.45981 R14 2.60071 0.00029 -0.00026 0.00117 0.00091 2.60162 R15 2.19086 0.00012 -0.00061 0.00198 0.00137 2.19223 R16 2.03632 -0.00023 -0.00055 0.00137 0.00082 2.03714 R17 2.03601 -0.00023 0.00014 -0.00081 -0.00067 2.03534 R18 2.92315 0.00121 0.00023 0.00177 0.00200 2.92515 R19 2.05300 -0.00020 0.00083 -0.00293 -0.00210 2.05089 R20 2.05479 -0.00005 0.00038 -0.00128 -0.00090 2.05389 R21 2.94799 0.00165 0.00142 -0.00091 0.00051 2.94850 R22 2.86915 -0.00125 -0.00114 0.00125 0.00011 2.86926 R23 2.88926 0.00018 0.00005 0.00019 0.00024 2.88950 R24 2.83199 0.00220 0.00027 0.00305 0.00332 2.83531 R25 2.05905 0.00027 0.00076 -0.00195 -0.00119 2.05787 R26 2.05654 0.00006 -0.00028 0.00100 0.00071 2.05725 R27 2.05639 0.00014 0.00051 -0.00138 -0.00087 2.05552 R28 2.05731 -0.00016 -0.00012 0.00011 -0.00001 2.05730 R29 2.58369 -0.00059 -0.00021 -0.00006 -0.00027 2.58341 R30 2.03393 -0.00010 -0.00027 0.00068 0.00041 2.03434 R31 2.76957 0.00021 0.00037 -0.00083 -0.00046 2.76911 R32 2.69647 0.00009 0.00104 -0.00316 -0.00211 2.69436 R33 2.64326 -0.00007 -0.00097 0.00296 0.00199 2.64525 R34 2.64273 -0.00014 -0.00117 0.00350 0.00233 2.64506 R35 2.60961 0.00026 0.00020 -0.00033 -0.00013 2.60949 R36 2.04243 -0.00007 0.00042 -0.00145 -0.00102 2.04141 R37 2.64392 -0.00030 -0.00107 0.00299 0.00192 2.64584 R38 2.04141 -0.00008 0.00007 -0.00037 -0.00029 2.04112 R39 2.64141 -0.00016 -0.00088 0.00256 0.00168 2.64309 R40 2.61154 0.00028 0.00038 -0.00086 -0.00048 2.61106 R41 2.04172 -0.00010 -0.00003 -0.00007 -0.00010 2.04161 R42 2.04055 0.00001 0.00009 -0.00028 -0.00018 2.04037 R43 2.62961 -0.00045 -0.00073 0.00173 0.00099 2.63060 R44 2.62645 -0.00036 -0.00032 0.00054 0.00022 2.62667 R45 2.61296 -0.00026 0.00004 -0.00043 -0.00040 2.61256 R46 2.03720 0.00014 0.00008 -0.00004 0.00004 2.03724 R47 2.61273 -0.00012 0.00001 -0.00016 -0.00015 2.61258 R48 2.62198 0.00027 0.00002 0.00028 0.00030 2.62227 R49 2.04039 -0.00005 -0.00008 0.00019 0.00010 2.04050 R50 2.60877 -0.00004 -0.00046 0.00141 0.00095 2.60972 R51 2.04059 -0.00001 0.00013 -0.00043 -0.00030 2.04029 A1 1.56085 0.00098 -0.00008 0.00233 0.00225 1.56310 A2 1.85623 0.00034 0.00383 -0.01080 -0.00697 1.84926 A3 1.91255 0.00113 0.00154 -0.00228 -0.00074 1.91181 A4 2.12582 -0.00081 -0.00277 0.00693 0.00416 2.12998 A5 2.24207 -0.00032 0.00128 -0.00466 -0.00338 2.23869 A6 1.78991 -0.00184 -0.00405 0.00822 0.00417 1.79408 A7 1.78933 -0.00146 -0.00254 0.00451 0.00197 1.79130 A8 1.95567 0.00127 0.00176 -0.00225 -0.00050 1.95517 A9 2.00595 0.00198 0.00453 -0.00925 -0.00472 2.00123 A10 2.12470 -0.00108 -0.00233 0.00453 0.00219 2.12689 A11 2.15251 -0.00090 -0.00220 0.00471 0.00251 2.15503 A12 1.92700 0.00019 0.00052 -0.00119 -0.00067 1.92633 A13 2.13586 0.00022 0.00039 -0.00034 0.00005 2.13591 A14 2.22023 -0.00041 -0.00090 0.00145 0.00055 2.22078 A15 1.96901 0.00115 0.00227 -0.00400 -0.00173 1.96728 A16 1.88534 -0.00079 0.00062 -0.00345 -0.00283 1.88251 A17 1.88247 -0.00036 -0.00178 0.00288 0.00109 1.88357 A18 1.92974 0.00047 -0.00182 0.00997 0.00815 1.93790 A19 1.89770 -0.00064 -0.00057 -0.00133 -0.00191 1.89579 A20 1.89791 0.00013 0.00130 -0.00433 -0.00303 1.89488 A21 1.91430 -0.00027 0.00274 -0.00675 -0.00400 1.91031 A22 1.92212 0.00211 0.00228 0.00342 0.00571 1.92783 A23 1.86999 -0.00135 -0.00337 0.00286 -0.00051 1.86948 A24 1.90018 -0.00084 0.00139 -0.00513 -0.00372 1.89646 A25 1.93864 0.00159 -0.00033 0.00391 0.00358 1.94222 A26 1.91861 -0.00119 -0.00275 0.00186 -0.00090 1.91772 A27 1.93894 -0.00054 -0.00033 0.00399 0.00366 1.94260 A28 1.90885 0.00265 0.00469 -0.00038 0.00429 1.91314 A29 1.88499 -0.00094 -0.00247 -0.00005 -0.00251 1.88247 A30 1.91691 -0.00072 -0.00003 0.00267 0.00262 1.91953 A31 1.91362 0.00061 0.00019 -0.00334 -0.00315 1.91047 A32 1.89988 -0.00107 -0.00214 -0.00308 -0.00522 1.89466 A33 1.91713 -0.00013 -0.00153 0.00430 0.00277 1.91990 A34 1.92652 0.00012 0.00207 -0.00609 -0.00402 1.92250 A35 1.92874 0.00003 -0.00075 0.00249 0.00174 1.93048 A36 1.89974 -0.00001 0.00057 -0.00191 -0.00135 1.89839 A37 1.89688 0.00007 -0.00111 0.00379 0.00267 1.89955 A38 1.89423 -0.00008 0.00074 -0.00257 -0.00183 1.89240 A39 1.98731 -0.00159 -0.00102 -0.00018 -0.00121 1.98610 A40 2.14707 -0.00122 -0.00221 0.00400 0.00179 2.14886 A41 2.14880 0.00281 0.00323 -0.00382 -0.00059 2.14821 A42 1.92840 0.00007 0.00035 -0.00124 -0.00089 1.92751 A43 2.10925 -0.00015 0.00078 -0.00279 -0.00201 2.10724 A44 2.24531 0.00007 -0.00118 0.00413 0.00296 2.24826 A45 1.99249 -0.00074 -0.00100 0.00135 0.00035 1.99284 A46 2.08471 0.00032 0.00028 -0.00009 0.00018 2.08489 A47 2.20593 0.00042 0.00072 -0.00125 -0.00054 2.20539 A48 2.11482 0.00005 0.00086 -0.00258 -0.00172 2.11311 A49 2.09099 0.00011 0.00018 -0.00032 -0.00013 2.09085 A50 2.07738 -0.00017 -0.00104 0.00289 0.00185 2.07923 A51 2.10736 0.00007 0.00055 -0.00154 -0.00099 2.10637 A52 2.09721 -0.00002 -0.00101 0.00313 0.00212 2.09932 A53 2.07849 -0.00005 0.00044 -0.00152 -0.00108 2.07741 A54 2.08965 0.00003 0.00113 -0.00351 -0.00237 2.08728 A55 2.10040 -0.00003 0.00120 -0.00382 -0.00262 2.09778 A56 2.09310 -0.00000 -0.00233 0.00733 0.00500 2.09810 A57 2.09305 0.00015 0.00074 -0.00196 -0.00122 2.09183 A58 2.09503 -0.00014 0.00151 -0.00505 -0.00354 2.09149 A59 2.09511 -0.00001 -0.00225 0.00701 0.00476 2.09986 A60 2.08961 -0.00001 0.00167 -0.00528 -0.00361 2.08600 A61 2.09304 0.00000 -0.00220 0.00690 0.00470 2.09774 A62 2.10053 0.00001 0.00053 -0.00163 -0.00109 2.09944 A63 2.10723 0.00009 -0.00006 0.00044 0.00038 2.10761 A64 2.08110 0.00008 -0.00125 0.00422 0.00298 2.08408 A65 2.09483 -0.00017 0.00131 -0.00467 -0.00336 2.09146 A66 2.10400 -0.00023 -0.00153 0.00431 0.00276 2.10676 A67 2.13559 -0.00018 0.00045 -0.00177 -0.00135 2.13424 A68 2.04359 0.00040 0.00109 -0.00259 -0.00152 2.04206 A69 2.09056 -0.00020 -0.00017 -0.00008 -0.00025 2.09031 A70 2.08958 0.00008 -0.00098 0.00327 0.00229 2.09187 A71 2.10305 0.00012 0.00113 -0.00318 -0.00205 2.10099 A72 2.06970 -0.00020 0.00096 -0.00351 -0.00255 2.06716 A73 2.07466 0.00003 -0.00015 0.00051 0.00036 2.07502 A74 2.13882 0.00018 -0.00081 0.00300 0.00219 2.14101 A75 2.06340 -0.00014 0.00073 -0.00253 -0.00180 2.06160 A76 2.09816 0.00020 -0.00151 0.00532 0.00381 2.10196 A77 2.12161 -0.00006 0.00077 -0.00276 -0.00199 2.11962 A78 2.07759 -0.00006 -0.00009 0.00021 0.00012 2.07771 A79 2.12252 -0.00001 0.00081 -0.00264 -0.00184 2.12069 A80 2.08306 0.00007 -0.00072 0.00245 0.00173 2.08479 A81 2.07464 -0.00032 0.00087 -0.00340 -0.00254 2.07211 A82 2.05582 0.00050 -0.00009 0.00151 0.00141 2.05723 A83 2.15239 -0.00017 -0.00076 0.00204 0.00128 2.15367 A84 3.14632 -0.00043 -0.00303 -0.00466 -0.00770 3.13862 A85 3.13707 0.00033 0.00321 0.00067 0.00388 3.14095 D1 -0.00240 0.00012 0.00079 0.00260 0.00340 0.00099 D2 3.14030 -0.00020 -0.00218 -0.00130 -0.00350 3.13680 D3 0.00753 -0.00009 -0.00056 -0.00170 -0.00226 0.00527 D4 -3.11287 -0.00004 0.00155 -0.00655 -0.00501 -3.11787 D5 1.19160 0.00039 -0.01944 0.08301 0.06355 1.25515 D6 -0.89931 0.00029 -0.02435 0.09146 0.06712 -0.83220 D7 -2.98560 0.00135 -0.02031 0.08559 0.06528 -2.92032 D8 0.00726 -0.00008 -0.00037 -0.00118 -0.00156 0.00570 D9 3.07561 -0.00004 0.00036 -0.00156 -0.00120 3.07441 D10 -0.00823 0.00000 -0.00023 0.00149 0.00126 -0.00697 D11 -3.13684 0.00007 -0.00192 0.00813 0.00621 -3.13062 D12 -3.07031 -0.00002 -0.00081 0.00126 0.00046 -3.06986 D13 0.08426 0.00005 -0.00250 0.00791 0.00541 0.08967 D14 -1.39340 0.00060 -0.00798 0.03836 0.03037 -1.36302 D15 2.75135 -0.00020 -0.00760 0.03077 0.02318 2.77453 D16 0.70278 0.00026 -0.00850 0.03617 0.02766 0.73044 D17 1.66004 0.00070 -0.00715 0.03816 0.03101 1.69105 D18 -0.47840 -0.00009 -0.00676 0.03057 0.02382 -0.45458 D19 -2.52697 0.00037 -0.00767 0.03597 0.02830 -2.49867 D20 -0.00421 0.00013 0.00084 0.00061 0.00144 -0.00276 D21 3.12980 0.00003 0.00048 -0.00066 -0.00018 3.12962 D22 -0.00050 -0.00012 -0.00097 0.00023 -0.00073 -0.00123 D23 -3.13437 -0.00002 -0.00061 0.00153 0.00092 -3.13345 D24 0.00520 0.00006 0.00067 -0.00099 -0.00033 0.00487 D25 3.13302 -0.00001 0.00246 -0.00806 -0.00559 3.12743 D26 -0.00346 -0.00011 -0.00079 -0.00274 -0.00353 -0.00698 D27 3.13702 0.00020 0.00221 0.00117 0.00337 3.14039 D28 0.00957 0.00004 0.00034 0.00140 0.00174 0.01131 D29 3.14079 0.00001 0.00001 0.00125 0.00126 -3.14114 D30 1.24505 -0.00113 -0.01733 0.01610 -0.00124 1.24381 D31 -2.93386 0.00076 -0.01197 0.01300 0.00104 -2.93282 D32 -0.81882 -0.00027 -0.01469 0.01442 -0.00027 -0.81909 D33 -2.92477 -0.00100 -0.01628 0.01605 -0.00023 -2.92500 D34 -0.82050 0.00089 -0.01091 0.01296 0.00205 -0.81845 D35 1.29455 -0.00014 -0.01364 0.01437 0.00074 1.29529 D36 -0.84235 -0.00096 -0.01613 0.01590 -0.00023 -0.84259 D37 1.26192 0.00093 -0.01077 0.01281 0.00204 1.26396 D38 -2.90622 -0.00010 -0.01349 0.01422 0.00073 -2.90549 D39 -1.00841 0.00090 0.02163 0.05660 0.07822 -0.93019 D40 1.11044 0.00142 0.02454 0.06227 0.08680 1.19724 D41 -3.10763 0.00108 0.02316 0.05834 0.08150 -3.02613 D42 -3.10786 0.00048 0.01597 0.06601 0.08198 -3.02588 D43 -0.98901 0.00100 0.01887 0.07168 0.09056 -0.89845 D44 1.07610 0.00065 0.01750 0.06775 0.08526 1.16136 D45 1.04807 -0.00020 0.01721 0.06329 0.08051 1.12858 D46 -3.11627 0.00032 0.02012 0.06896 0.08909 -3.02718 D47 -1.05115 -0.00002 0.01875 0.06503 0.08378 -0.96737 D48 0.09342 0.00011 -0.01320 0.00154 -0.01166 0.08176 D49 -3.05285 -0.00017 -0.01207 -0.01181 -0.02389 -3.07675 D50 2.18389 -0.00014 -0.01215 -0.00264 -0.01479 2.16910 D51 -0.96239 -0.00042 -0.01102 -0.01600 -0.02702 -0.98941 D52 -1.99511 -0.00095 -0.01243 -0.00531 -0.01773 -2.01284 D53 1.14180 -0.00123 -0.01131 -0.01866 -0.02996 1.11184 D54 1.01386 0.00118 -0.00121 0.00827 0.00707 1.02093 D55 3.10877 0.00115 -0.00018 0.00480 0.00462 3.11339 D56 -1.07891 0.00116 0.00160 -0.00075 0.00086 -1.07805 D57 -1.10026 -0.00132 -0.00688 0.00436 -0.00253 -1.10279 D58 0.99465 -0.00134 -0.00585 0.00088 -0.00497 0.98967 D59 3.09016 -0.00134 -0.00407 -0.00466 -0.00874 3.08142 D60 3.09603 0.00006 -0.00436 0.00856 0.00420 3.10024 D61 -1.09224 0.00004 -0.00333 0.00509 0.00176 -1.09048 D62 1.00327 0.00004 -0.00155 -0.00046 -0.00200 1.00127 D63 2.32248 -0.00017 -0.00887 0.02155 0.01267 2.33516 D64 -0.81789 -0.00051 -0.01214 0.01728 0.00514 -0.81275 D65 -1.82858 0.00041 -0.00623 0.02797 0.02174 -1.80684 D66 1.31423 0.00007 -0.00950 0.02370 0.01421 1.32843 D67 0.26668 0.00007 -0.00733 0.02360 0.01627 0.28295 D68 -2.87370 -0.00027 -0.01059 0.01933 0.00874 -2.86496 D69 -0.01121 0.00005 0.00027 0.00057 0.00083 -0.01037 D70 -3.14158 0.00009 0.00063 0.00072 0.00135 -3.14023 D71 3.10709 0.00000 -0.00201 0.00579 0.00378 3.11087 D72 -0.02328 0.00003 -0.00165 0.00594 0.00429 -0.01899 D73 2.88820 0.00010 -0.00364 0.01486 0.01121 2.89941 D74 -0.25324 0.00009 -0.00398 0.01561 0.01163 -0.24162 D75 -0.26515 0.00006 -0.00403 0.01471 0.01068 -0.25447 D76 2.87659 0.00005 -0.00437 0.01546 0.01109 2.88768 D77 3.13219 0.00001 -0.00096 0.00327 0.00231 3.13449 D78 -0.02685 0.00003 -0.00239 0.00797 0.00558 -0.02128 D79 -0.00956 0.00002 -0.00062 0.00252 0.00190 -0.00766 D80 3.11459 0.00004 -0.00205 0.00722 0.00517 3.11976 D81 -3.13578 -0.00001 0.00116 -0.00376 -0.00260 -3.13838 D82 -0.00150 -0.00003 0.00101 -0.00392 -0.00292 -0.00442 D83 0.00597 -0.00002 0.00082 -0.00302 -0.00220 0.00377 D84 3.14024 -0.00004 0.00067 -0.00318 -0.00251 3.13773 D85 0.00649 -0.00001 -0.00015 0.00029 0.00014 0.00662 D86 3.13906 -0.00001 -0.00051 0.00140 0.00089 3.13995 D87 -3.11784 -0.00002 0.00128 -0.00441 -0.00312 -3.12097 D88 0.01473 -0.00002 0.00092 -0.00329 -0.00237 0.01236 D89 3.13931 -0.00003 0.00070 -0.00283 -0.00213 3.13718 D90 0.00024 -0.00002 0.00074 -0.00266 -0.00193 -0.00168 D91 0.00669 -0.00003 0.00104 -0.00388 -0.00284 0.00385 D92 -3.13237 -0.00002 0.00107 -0.00372 -0.00265 -3.13501 D93 3.14035 0.00003 -0.00050 0.00233 0.00183 -3.14101 D94 0.00210 0.00003 -0.00093 0.00368 0.00275 0.00484 D95 -0.00378 0.00002 -0.00054 0.00217 0.00164 -0.00214 D96 3.14116 0.00002 -0.00097 0.00352 0.00255 -3.13948 D97 0.00062 -0.00000 -0.00025 0.00069 0.00044 0.00106 D98 -3.13360 0.00002 -0.00008 0.00081 0.00073 -3.13287 D99 3.13886 -0.00000 0.00018 -0.00064 -0.00046 3.13839 D100 0.00464 0.00002 0.00034 -0.00052 -0.00017 0.00446 D101 3.13269 -0.00003 0.00084 -0.00485 -0.00402 3.12867 D102 -0.01028 -0.00011 -0.00306 0.00503 0.00197 -0.00830 D103 -0.00446 0.00023 -0.00022 0.00782 0.00759 0.00313 D104 3.13576 0.00016 -0.00412 0.01770 0.01358 -3.13385 D105 0.03598 -0.00034 -0.00153 -0.00173 -0.00326 0.03272 D106 -3.13389 0.00008 -0.00033 0.00446 0.00412 -3.12977 D107 -3.11014 -0.00061 -0.00044 -0.01463 -0.01506 -3.12520 D108 0.00318 -0.00019 0.00076 -0.00844 -0.00768 -0.00450 D109 -3.14068 -0.00009 0.00055 -0.00420 -0.00366 3.13885 D110 0.00058 -0.00012 -0.00047 -0.00206 -0.00253 -0.00195 D111 0.00230 -0.00001 0.00449 -0.01417 -0.00968 -0.00739 D112 -3.13963 -0.00004 0.00347 -0.01203 -0.00856 3.13500 D113 -3.13715 -0.00009 -0.00037 -0.00147 -0.00185 -3.13900 D114 -0.00129 0.00002 -0.00164 0.00557 0.00393 0.00264 D115 0.00478 -0.00005 0.00065 -0.00362 -0.00298 0.00180 D116 3.14064 0.00006 -0.00062 0.00342 0.00280 -3.13975 D117 -0.00599 0.00010 -0.00012 0.00319 0.00307 -0.00292 D118 3.13163 0.00019 -0.00076 0.00753 0.00676 3.13839 D119 3.14141 -0.00001 0.00118 -0.00397 -0.00279 3.13862 D120 -0.00415 0.00008 0.00054 0.00036 0.00090 -0.00325 D121 3.11573 0.00043 0.00061 0.00898 0.00960 3.12533 D122 0.00212 0.00003 -0.00059 0.00293 0.00234 0.00446 D123 -0.02199 0.00034 0.00123 0.00476 0.00599 -0.01599 D124 -3.13559 -0.00006 0.00003 -0.00129 -0.00126 -3.13686 Item Value Threshold Converged? Maximum Force 0.002812 0.000002 NO RMS Force 0.000638 0.000001 NO Maximum Displacement 0.395112 0.000006 NO RMS Displacement 0.110286 0.000004 NO Predicted change in Energy=-4.669761D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.924129 8.017369 6.632025 2 9 0 -1.713626 11.016991 3.105770 3 9 0 2.252852 9.315998 -0.156118 4 8 0 1.187567 8.241973 4.393362 5 7 0 1.128289 11.178380 5.026838 6 7 0 2.415237 10.937713 5.357057 7 7 0 2.230850 12.926543 4.316216 8 7 0 -0.473388 7.320196 6.484973 9 7 0 3.571827 4.190445 12.108442 10 6 0 3.036664 12.013045 4.913117 11 6 0 1.038986 12.362267 4.404706 12 6 0 0.083624 10.207172 5.256420 13 6 0 0.073554 9.078403 4.197250 14 6 0 -1.250664 8.266636 4.345410 15 6 0 -1.252467 7.036184 3.437664 16 6 0 -1.428082 7.848963 5.775519 17 6 0 -2.192537 7.331459 8.018135 18 6 0 -0.884273 7.025618 7.765502 19 6 0 2.815794 4.671048 11.371409 20 6 0 0.064333 6.423288 8.706034 21 6 0 -0.211578 6.372585 10.077442 22 6 0 0.684335 5.795604 10.955658 23 6 0 1.884324 5.263245 10.468886 24 6 0 2.175258 5.312493 9.101701 25 6 0 1.268244 5.888500 8.232980 26 6 0 0.179468 9.641239 2.791061 27 6 0 1.191997 9.222821 1.932266 28 6 0 1.261011 9.736759 0.650692 29 6 0 0.355010 10.662905 0.168233 30 6 0 -0.659205 11.087961 1.014556 31 6 0 -0.725780 10.571310 2.293545 32 1 0 4.100061 12.145073 5.030826 33 1 0 0.100779 12.763146 4.059570 34 1 0 1.002892 7.736060 5.204474 35 1 0 -2.076271 8.921422 4.070641 36 1 0 -2.759311 7.177969 8.920418 37 1 0 -1.125831 6.797713 10.465239 38 1 0 0.464047 5.762146 12.012538 39 1 0 3.100924 4.899355 8.727974 40 1 0 1.484041 5.921980 7.175579 41 1 0 1.914999 8.497184 2.268320 42 1 0 0.442029 11.039231 -0.840104 43 1 0 -1.394294 11.811473 0.695389 44 1 0 -0.864341 10.735347 5.271819 45 1 0 0.248580 9.763542 6.234821 46 1 0 -0.405492 6.395527 3.677144 47 1 0 -2.170377 6.469353 3.576626 48 1 0 -1.185289 7.331379 2.391931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.785136 0.000000 3 F 8.635187 5.409828 0.000000 4 O 4.687015 4.216105 4.794385 0.000000 5 N 5.384301 3.434098 5.621044 3.004545 0.000000 6 N 6.217941 4.703413 5.749037 3.114947 1.350260 7 N 7.485771 4.546477 5.747894 4.799957 2.185566 8 N 2.552216 5.159797 7.451155 2.825470 4.424603 9 N 9.318473 12.473406 13.357785 9.034491 10.244571 10 C 7.379101 5.179178 5.795306 4.232055 2.086024 11 C 6.288511 3.327743 5.617325 4.122988 1.340378 12 C 3.966624 2.917398 5.898755 2.413621 1.444741 13 C 4.005000 2.853676 4.874178 1.406805 2.492104 14 C 2.844508 3.052130 5.799961 2.438828 3.821258 15 C 3.736457 4.021150 5.513628 2.884624 5.035003 16 C 1.732085 4.152770 7.133428 2.984365 4.263867 17 C 1.710848 6.159857 9.514110 5.039159 5.896994 18 C 2.535617 6.191283 8.822667 4.140455 5.366201 19 C 8.161271 11.362545 12.440915 8.005984 9.243735 20 C 3.971589 7.458298 9.575758 4.813358 6.105685 21 C 4.683390 8.510633 10.929906 6.144997 7.099261 22 C 6.054011 9.727992 11.761164 7.021516 8.020117 23 C 6.740024 10.013307 11.377669 6.802227 8.073184 24 C 6.278488 9.144174 10.086689 5.632570 7.218676 25 C 4.967004 7.840998 9.115600 4.504222 6.187226 26 C 5.198295 2.361258 3.618089 2.354056 2.874328 27 C 6.362652 3.610928 2.344236 2.649354 3.661235 28 C 7.499870 4.063849 1.346005 4.030801 4.609397 29 C 7.715712 3.610229 2.349716 4.940221 4.946688 30 C 6.790756 2.343078 3.604220 4.788167 4.393371 31 C 5.493429 1.354320 4.055725 3.673682 3.358123 32 H 8.303073 6.227147 6.190334 4.911534 3.125051 33 H 6.187891 2.692741 5.855448 4.661923 2.121996 34 H 4.187903 4.748530 5.726652 0.973630 3.449180 35 H 2.845498 2.335358 6.063208 3.349394 4.034522 36 H 2.443052 7.045686 10.586617 6.099524 6.802697 37 H 4.406242 8.503505 11.426744 6.656229 7.338085 38 H 6.746531 10.568167 12.802573 8.045176 8.864356 39 H 7.100442 9.602840 9.957563 5.798525 7.550884 40 H 4.911015 7.262752 8.115677 3.634694 5.689762 41 H 6.533705 4.496406 2.581182 2.260551 3.926467 42 H 8.734722 4.496361 2.591611 5.980773 5.908580 43 H 7.209665 2.557951 4.500459 5.751725 5.052295 44 H 3.671551 2.343582 6.418251 3.346480 2.055935 45 H 3.643210 3.900301 6.712787 2.566680 2.057881 46 H 4.207757 4.836901 5.503621 2.541686 5.200945 47 H 3.507129 4.594708 6.449941 3.883946 5.929523 48 H 4.633848 3.791101 4.717211 3.235020 5.205266 6 7 8 9 10 6 N 0.000000 7 N 2.252286 0.000000 8 N 4.764744 6.591475 0.000000 9 N 9.614808 11.782887 7.601481 0.000000 10 C 1.318936 1.356506 6.067457 10.642000 0.000000 11 C 2.197816 1.321657 5.660147 11.512667 2.090732 12 C 2.445453 3.590201 3.186572 9.763133 3.478430 13 C 3.207128 4.413192 2.936684 9.935643 4.231384 14 C 4.647249 5.816918 2.465287 10.006819 5.721806 15 C 5.688414 6.899397 3.158119 10.322520 6.733703 16 C 4.948392 6.426442 1.301676 8.859444 6.165814 17 C 6.427907 8.035889 2.303516 7.734628 7.674824 18 C 5.656135 7.511490 1.376720 6.837848 6.955880 19 C 8.695054 10.875253 6.458635 1.160079 9.780759 20 C 6.092818 8.139818 2.454934 5.372567 7.380133 21 C 7.072665 9.061542 3.724559 4.816726 8.308797 22 C 7.796258 9.865302 4.863304 3.499009 8.983447 23 C 7.655864 9.833696 5.065710 2.585867 8.817837 24 C 6.761883 8.993205 4.230067 3.499983 7.948815 25 C 5.922928 8.111825 2.852817 4.817581 7.187409 26 C 3.641956 4.162630 4.411173 11.315160 4.276933 27 C 4.020742 4.525482 5.207748 11.599266 4.480359 28 C 4.992434 4.954934 6.548798 12.937600 5.148076 29 C 5.589629 5.084152 7.194523 13.957408 5.614987 30 C 5.322789 4.757495 6.645001 13.731411 5.451056 31 C 4.402879 4.287188 5.310510 12.470648 4.805907 32 H 2.098279 2.148328 6.805176 10.660571 1.078007 33 H 3.220620 2.151689 5.986481 12.260657 3.148113 34 H 3.502653 5.407217 1.998005 8.175304 4.744862 35 H 5.088609 5.886645 3.310915 10.903642 6.034070 36 H 7.321829 8.896432 3.343212 7.692341 8.545745 37 H 7.468084 9.308079 4.067085 5.618359 8.680559 38 H 8.653846 10.662248 5.818958 3.483926 9.802748 39 H 6.949462 9.200891 4.864898 3.485953 8.072289 40 H 5.415878 7.602473 2.502693 5.629405 6.680602 41 H 3.968213 4.890077 4.986969 10.868352 4.540304 42 H 6.504511 5.774899 8.265952 14.978863 6.385922 43 H 6.083349 5.243609 7.385047 14.594527 6.120724 44 H 3.286922 3.910847 3.645250 10.452499 4.120561 45 H 2.616018 4.197024 2.560031 8.752303 3.818452 46 H 5.604469 7.071978 2.956945 9.579574 6.703176 47 H 6.645603 7.849401 3.473066 10.533670 7.722177 48 H 5.895881 6.832184 4.154506 11.265265 6.789644 11 12 13 14 15 11 C 0.000000 12 C 2.506505 0.000000 13 C 3.429119 1.547922 0.000000 14 C 4.692570 2.525064 1.560279 0.000000 15 C 5.878187 3.892066 2.550678 1.529057 0.000000 16 C 5.323106 2.848836 2.501473 1.500380 2.481333 17 C 6.986318 4.591046 4.773483 3.905200 4.685256 18 C 6.593458 4.165886 4.226556 3.656692 4.343484 19 C 10.528383 8.689449 8.855124 8.878570 9.224366 20 C 7.397489 5.120351 5.232481 4.913471 5.464918 21 C 8.343868 6.167127 6.479152 6.125628 6.753552 22 C 9.282338 7.232157 7.538295 7.317486 7.861963 23 C 9.374700 7.406399 7.560935 7.506362 7.900687 24 C 8.547058 6.566507 6.530918 6.564009 6.841179 25 C 7.524487 5.377189 5.281087 5.207075 5.537709 26 C 3.278203 2.531296 1.518345 2.520082 3.042178 27 C 3.999062 3.639703 2.530203 3.564288 3.608741 28 C 4.586416 4.777055 3.797573 4.703267 4.623624 29 C 4.615557 5.115759 4.338530 5.076328 5.140649 30 C 4.000103 4.395565 3.834684 4.405030 4.758183 31 C 3.283127 3.092953 2.547901 3.130044 3.752802 32 H 3.131993 4.465212 5.129529 6.643970 7.568914 33 H 1.077058 2.822365 3.687415 4.703904 5.917443 34 H 4.694967 2.637071 1.918346 2.469416 2.949252 35 H 4.653583 2.779275 2.159264 1.088976 2.152541 36 H 7.854659 5.539246 5.826242 4.938817 5.687818 37 H 8.507687 6.341844 6.777002 6.294889 7.032759 38 H 10.088174 8.096178 8.498750 8.246063 8.837310 39 H 8.867767 7.023440 6.867086 7.034328 7.176728 40 H 7.025177 4.899716 4.563214 4.581035 4.764655 41 H 4.502267 3.899581 2.729379 3.793268 3.678958 42 H 5.441949 6.163471 5.418077 6.118991 6.098770 43 H 4.470264 5.055791 4.678384 5.090103 5.508500 44 H 2.649794 1.085285 2.186278 2.664961 4.147116 45 H 3.275276 1.086871 2.156791 2.838722 4.185178 46 H 6.182059 4.154754 2.774494 2.159153 1.088650 47 H 6.761077 4.676914 3.496791 2.160353 1.087735 48 H 5.857346 4.252720 2.809975 2.166809 1.088675 16 17 18 19 20 16 C 0.000000 17 C 2.425186 0.000000 18 C 2.221183 1.367083 0.000000 19 C 7.708671 6.588293 5.677769 0.000000 20 C 3.584379 2.528130 1.465352 4.212494 0.000000 21 C 4.708090 3.014031 2.494802 3.706017 1.399806 22 C 5.959230 4.389109 3.761723 2.445525 2.416442 23 C 6.299656 5.186953 4.251985 1.425791 2.786703 24 C 5.520981 4.932340 3.752460 2.444036 2.417938 25 C 4.141582 3.755701 2.478891 3.704975 1.399706 26 C 3.834509 6.187390 5.719972 10.260380 6.734640 27 C 4.850041 7.215963 6.570026 10.604376 7.415724 28 C 6.087598 8.484791 7.910313 11.958786 8.792023 29 C 6.522219 8.899971 8.513764 12.940981 9.536923 30 C 5.809393 8.093981 7.882167 12.669522 9.024495 31 C 4.475326 6.739358 6.522221 11.391376 7.677916 32 H 7.040702 8.467094 7.650545 9.885008 7.907786 33 H 5.425043 7.101602 6.900977 11.239054 7.860328 34 H 2.499694 4.276816 3.259599 7.121237 3.855540 35 H 2.115875 4.257254 4.320524 9.762131 5.684165 36 H 3.480344 1.076526 2.207445 6.585879 2.930609 37 H 4.815594 2.722327 2.720086 4.569492 2.156730 38 H 6.843636 5.047319 4.631591 2.670628 3.395562 39 H 6.158658 5.868537 4.618348 2.668553 3.397607 40 H 3.762165 4.026630 2.678607 4.576395 2.146898 41 H 4.888438 7.161783 6.341958 9.915492 7.012145 42 H 7.579023 9.957756 9.587732 13.975320 10.610294 43 H 6.442853 8.621504 8.552837 13.516210 9.763738 44 H 2.983744 4.570865 4.470004 9.355432 5.590181 45 H 2.586072 3.879986 3.335051 7.675195 4.159104 46 H 2.749790 4.786825 4.164242 8.517759 5.050865 47 H 2.699900 4.524458 4.417032 9.426263 5.595255 48 H 3.431547 5.715656 5.390674 10.184157 6.500315 21 22 23 24 25 21 C 0.000000 22 C 1.380880 0.000000 23 C 2.403471 1.400117 0.000000 24 C 2.787984 2.427633 1.398665 0.000000 25 C 2.413762 2.786135 2.402036 1.381715 0.000000 26 C 7.995521 9.039051 9.001243 7.908565 6.699475 27 C 8.742869 9.665668 9.435648 8.225465 7.128991 28 C 10.116808 11.047967 10.807303 9.582773 8.502955 29 C 10.812969 11.839240 11.730243 10.571049 9.416427 30 C 10.225998 11.341941 11.392156 10.334028 9.102477 31 C 8.859049 9.991396 10.090808 9.078666 7.821875 32 H 8.796600 9.332018 9.046631 8.182973 7.577445 33 H 8.783599 9.820550 10.025411 9.232485 8.126566 34 H 5.203828 6.078073 5.882668 4.736719 3.557491 35 H 6.786406 8.049542 8.366966 7.510755 6.140803 36 H 2.911750 4.232237 5.256165 5.278526 4.284448 37 H 1.080267 2.126366 3.378704 3.868114 3.397240 38 H 2.138621 1.080112 2.156142 3.406377 3.866232 39 H 3.868351 3.406720 2.154834 1.080376 2.140594 40 H 3.391014 3.865811 3.382312 2.135229 1.079716 41 H 8.367714 9.180572 8.815247 7.543546 6.542224 42 H 11.891072 12.911015 12.780277 11.603409 10.465826 43 H 10.908861 12.074125 12.212693 11.209127 9.949171 44 H 6.523327 7.688009 8.031723 7.301679 6.066986 45 H 5.145490 6.182290 6.391842 5.634087 4.477533 46 H 6.403276 7.384063 7.256244 6.104019 4.879970 47 H 6.790203 7.940618 8.086937 7.123856 5.817485 48 H 7.806054 8.898962 8.884645 7.771113 6.497660 26 27 28 29 30 26 C 0.000000 27 C 1.392055 0.000000 28 C 2.400009 1.382507 0.000000 29 C 2.820256 2.426150 1.382517 0.000000 30 C 2.439743 2.783502 2.375999 1.387648 0.000000 31 C 1.389974 2.372090 2.709757 2.386094 1.381004 32 H 5.163020 5.157273 5.748543 6.314036 6.316527 33 H 3.370699 4.272011 4.703787 4.429239 3.557518 34 H 3.183126 3.599106 4.980597 5.860878 5.617224 35 H 2.691434 3.917278 4.847503 4.916572 4.005199 36 H 7.230017 8.284234 9.544568 9.921922 9.066485 37 H 8.287487 9.168702 10.519522 11.097789 10.389387 38 H 10.008195 10.682606 12.063343 12.818615 12.271169 39 H 8.140473 8.277561 9.593135 10.678376 10.579897 40 H 5.895659 6.202675 7.561510 8.535455 8.321001 41 H 2.143406 1.078060 2.140320 3.396216 3.861421 42 H 3.899830 3.398210 2.142344 1.079785 2.157511 43 H 3.402717 3.862627 3.370027 2.158047 1.079673 44 H 2.905301 4.203437 5.183543 5.247729 4.276764 45 H 3.446625 4.437837 5.675230 6.133814 5.461623 46 H 3.414962 3.686484 4.806296 5.576857 5.401174 47 H 4.024891 4.646620 5.568794 5.964948 5.493577 48 H 2.712438 3.072513 3.847356 4.291435 4.035571 31 32 33 34 35 31 C 0.000000 32 H 5.766990 0.000000 33 H 2.933631 4.161683 0.000000 34 H 4.415932 5.390918 5.234138 0.000000 35 H 2.775613 7.032848 4.415712 3.488825 0.000000 36 H 7.717867 9.319444 7.937390 5.317319 5.198703 37 H 9.009809 9.243216 8.838753 5.752183 6.804730 38 H 10.908829 10.134428 10.601681 7.108898 8.916723 39 H 9.392370 8.195584 9.624659 4.986350 8.041836 40 H 7.094634 7.083107 7.643590 2.721700 5.595812 41 H 3.358027 5.070801 4.969748 3.167372 4.399838 42 H 3.376756 7.005134 5.205299 6.911036 5.911207 43 H 2.130497 7.006800 3.802452 6.533554 4.495533 44 H 2.986005 5.166304 2.552053 3.533669 2.490366 45 H 4.139508 4.685637 3.708259 2.396098 3.285997 46 H 4.410679 7.428979 6.399151 2.472511 3.053930 47 H 4.534227 8.581777 6.708444 3.784716 2.503109 48 H 3.273833 7.620389 5.825726 3.586405 2.477934 36 37 38 39 40 36 H 0.000000 37 H 2.280202 0.000000 38 H 4.685701 2.448314 0.000000 39 H 6.290586 4.948465 4.299522 0.000000 40 H 4.756890 4.289545 4.945918 2.463738 0.000000 41 H 8.236499 8.906420 10.224259 7.488519 5.558650 42 H 10.973865 12.176183 13.893829 11.675440 9.566777 43 H 9.538540 10.984527 12.966327 11.511159 9.217581 44 H 5.436739 6.522648 8.481428 7.856662 5.683986 45 H 4.790098 5.346174 7.031330 6.165387 4.143548 46 H 5.800397 6.838046 8.404526 6.328061 4.004201 47 H 5.422646 6.975090 8.865942 7.535774 5.158183 48 H 6.717309 8.091146 9.886297 8.026942 5.656414 41 42 43 44 45 41 H 0.000000 42 H 4.277142 0.000000 43 H 4.940652 2.515190 0.000000 44 H 4.664238 6.257360 4.731027 0.000000 45 H 4.484835 7.191618 6.130120 1.763625 0.000000 46 H 3.433137 6.533590 6.261075 4.646242 4.279375 47 H 4.744899 6.871387 6.118994 4.772642 4.875351 48 H 3.314539 5.180963 4.795120 4.470320 4.768565 46 47 48 46 H 0.000000 47 H 1.769287 0.000000 48 H 1.770784 1.765501 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2405697 0.0711348 0.0657890 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.8351819982 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3136.7953079284 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= 0.033010 0.002399 0.004813 Rot= 0.999999 0.000358 0.000675 -0.000739 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= 39596067. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2925. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2409 1644. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1264. Iteration 1 A^-1*A deviation from orthogonality is 4.44D-15 for 2409 1644. Error on total polarization charges = 0.01041 SCF Done: E(RPW6B95D3) = -1797.55907402 A.U. after 11 cycles NFock= 11 Conv=0.46D-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 -0.000110068 0.000443465 -0.000697199 2 9 -0.000342662 0.000894596 0.000826494 3 9 -0.001243967 0.000421685 0.000798701 4 8 -0.001475067 -0.001162407 0.001030978 5 7 0.002734830 -0.000132013 0.000750993 6 7 0.000304606 -0.003614040 0.001733373 7 7 -0.001806144 0.001420102 -0.000785651 8 7 -0.001232913 -0.000896373 -0.000665371 9 7 -0.000900737 0.000561430 -0.001047491 10 6 -0.006078502 -0.000263481 -0.000918953 11 6 0.003456986 0.002075019 -0.000277330 12 6 0.002978706 0.000838082 -0.000110392 13 6 -0.000335410 0.000178401 0.000337781 14 6 0.000619371 -0.000255415 0.000230320 15 6 -0.000017815 0.000079077 0.000300521 16 6 -0.000574159 -0.000676893 0.000027761 17 6 0.000107724 0.000075072 -0.000084736 18 6 0.000862991 -0.000649924 0.000011321 19 6 0.001442302 -0.000950586 0.001897320 20 6 0.000565990 -0.000199646 0.000213478 21 6 0.000751759 -0.000453152 -0.001217405 22 6 0.000811268 -0.000208487 -0.001220815 23 6 -0.000100723 0.000024280 -0.000032234 24 6 -0.001167081 0.000349600 0.001069039 25 6 -0.001021341 0.000555837 0.000370336 26 6 0.000145348 -0.001527131 -0.000648656 27 6 -0.000383743 -0.000130521 0.000423119 28 6 0.001106885 -0.000054530 -0.000659582 29 6 0.000048266 -0.000298010 -0.000017651 30 6 0.000090686 -0.000423215 0.000373322 31 6 0.000418266 0.000253536 -0.000191915 32 1 -0.000606336 -0.000204219 -0.000078761 33 1 0.000033099 0.000411114 -0.000691275 34 1 0.000959280 0.001952411 -0.000444067 35 1 0.000032177 0.000268871 0.000138454 36 1 0.000241117 -0.000018661 -0.000192371 37 1 -0.000256148 0.000259545 -0.000113481 38 1 0.000522823 -0.000233275 0.000071303 39 1 -0.000004588 -0.000018846 0.000480732 40 1 -0.000310442 0.000204952 0.000003034 41 1 0.000196432 0.000116069 0.000316886 42 1 0.000201057 -0.000075757 0.000135407 43 1 -0.000109893 0.000087471 0.000148422 44 1 -0.000710981 0.000696183 -0.000834257 45 1 0.000422490 0.000350794 -0.000390399 46 1 -0.000348561 0.000090264 -0.000332918 47 1 -0.000336121 -0.000380479 -0.000096195 48 1 0.000418944 0.000219204 0.000060009 ------------------------------------------------------------------- Cartesian Forces: Max 0.006078502 RMS 0.000993641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004439581 RMS 0.000860189 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= 2.71D-04 DEPred=-4.67D-04 R=-5.80D-01 Trust test=-5.80D-01 RLast= 2.97D-01 DXMaxT set to 1.50D-01 ITU= -1 0 0 Eigenvalues --- 0.00220 0.00381 0.00427 0.00624 0.00825 Eigenvalues --- 0.01184 0.01218 0.01307 0.01520 0.01683 Eigenvalues --- 0.01721 0.01740 0.01758 0.01847 0.01851 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 0.02463 Eigenvalues --- 0.02499 0.02555 0.02596 0.04265 0.04466 Eigenvalues --- 0.05050 0.05160 0.05430 0.05608 0.05697 Eigenvalues --- 0.05892 0.06727 0.07092 0.09530 0.12664 Eigenvalues --- 0.15007 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 0.16510 Eigenvalues --- 0.17341 0.17976 0.18984 0.21967 0.22114 Eigenvalues --- 0.22358 0.22748 0.23356 0.23496 0.23699 Eigenvalues --- 0.23741 0.24465 0.24653 0.24945 0.24981 Eigenvalues --- 0.24997 0.24998 0.24999 0.25000 0.25000 Eigenvalues --- 0.26371 0.26850 0.27894 0.29505 0.29893 Eigenvalues --- 0.31074 0.32216 0.33359 0.34500 0.34900 Eigenvalues --- 0.34979 0.35016 0.35059 0.35161 0.35681 Eigenvalues --- 0.35849 0.35950 0.35962 0.35998 0.36004 Eigenvalues --- 0.36046 0.36220 0.36282 0.36305 0.36466 Eigenvalues --- 0.37004 0.39230 0.41351 0.42146 0.42946 Eigenvalues --- 0.43607 0.43751 0.44321 0.46075 0.46606 Eigenvalues --- 0.47182 0.47315 0.47485 0.47815 0.47935 Eigenvalues --- 0.48469 0.48847 0.49077 0.49683 0.52129 Eigenvalues --- 0.52577 0.53709 0.54531 0.56398 0.60183 Eigenvalues --- 0.63147 0.65281 1.28544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-1.06649980D-03. EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.37063 0.32196 0.30740 Iteration 1 RMS(Cart)= 0.10953556 RMS(Int)= 0.00102693 Iteration 2 RMS(Cart)= 0.00314615 RMS(Int)= 0.00000713 Iteration 3 RMS(Cart)= 0.00000182 RMS(Int)= 0.00000711 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000711 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27317 -0.00061 0.00244 -0.00359 -0.00114 3.27202 R2 3.23303 0.00073 0.00246 -0.00179 0.00067 3.23370 R3 2.55929 0.00104 0.00343 -0.00295 0.00048 2.55978 R4 2.54358 -0.00153 -0.00592 0.00555 -0.00037 2.54321 R5 2.65848 -0.00080 -0.00560 0.00552 -0.00008 2.65840 R6 1.83989 -0.00157 -0.00434 0.00428 -0.00006 1.83984 R7 2.55162 -0.00291 -0.00188 -0.00004 -0.00192 2.54970 R8 2.53295 0.00236 0.00509 -0.00379 0.00130 2.53425 R9 2.73016 -0.00158 -0.00610 0.00530 -0.00080 2.72936 R10 2.49243 -0.00006 -0.00061 0.00058 -0.00003 2.49240 R11 2.56342 -0.00015 -0.00002 -0.00019 -0.00021 2.56321 R12 2.49757 -0.00444 -0.00656 0.00432 -0.00224 2.49533 R13 2.45981 -0.00022 -0.00158 0.00193 0.00036 2.46017 R14 2.60162 -0.00034 -0.00075 0.00067 -0.00009 2.60154 R15 2.19223 -0.00149 -0.00128 0.00096 -0.00032 2.19191 R16 2.03714 -0.00063 -0.00089 0.00025 -0.00064 2.03649 R17 2.03534 0.00034 0.00052 -0.00035 0.00016 2.03551 R18 2.92515 0.00006 -0.00110 0.00203 0.00093 2.92608 R19 2.05089 0.00095 0.00189 -0.00120 0.00069 2.05158 R20 2.05389 -0.00043 0.00083 -0.00125 -0.00042 2.05346 R21 2.94850 0.00089 0.00065 0.00158 0.00223 2.95073 R22 2.86926 -0.00166 -0.00085 -0.00161 -0.00245 2.86680 R23 2.88950 0.00003 -0.00011 0.00027 0.00016 2.88965 R24 2.83531 -0.00052 -0.00191 0.00277 0.00086 2.83617 R25 2.05787 0.00010 0.00127 -0.00105 0.00022 2.05808 R26 2.05725 -0.00040 -0.00064 0.00034 -0.00031 2.05695 R27 2.05552 0.00047 0.00090 -0.00042 0.00048 2.05600 R28 2.05730 0.00003 -0.00008 0.00001 -0.00006 2.05723 R29 2.58341 0.00026 0.00003 -0.00011 -0.00009 2.58333 R30 2.03434 -0.00029 -0.00044 0.00015 -0.00029 2.03405 R31 2.76911 0.00055 0.00054 0.00003 0.00058 2.76969 R32 2.69436 0.00105 0.00204 -0.00125 0.00079 2.69515 R33 2.64525 -0.00103 -0.00191 0.00123 -0.00069 2.64456 R34 2.64506 -0.00150 -0.00226 0.00124 -0.00102 2.64404 R35 2.60949 0.00057 0.00022 0.00024 0.00046 2.60994 R36 2.04141 0.00028 0.00093 -0.00075 0.00018 2.04159 R37 2.64584 -0.00150 -0.00194 0.00083 -0.00111 2.64472 R38 2.04112 -0.00003 0.00024 -0.00031 -0.00007 2.04104 R39 2.64309 -0.00102 -0.00166 0.00093 -0.00073 2.64237 R40 2.61106 0.00078 0.00056 0.00005 0.00061 2.61167 R41 2.04161 -0.00016 0.00004 -0.00024 -0.00020 2.04142 R42 2.04037 -0.00006 0.00018 -0.00023 -0.00005 2.04032 R43 2.63060 -0.00089 -0.00113 0.00035 -0.00077 2.62983 R44 2.62667 -0.00011 -0.00036 0.00013 -0.00023 2.62644 R45 2.61256 -0.00026 0.00028 -0.00056 -0.00028 2.61228 R46 2.03724 0.00015 0.00003 0.00018 0.00021 2.03744 R47 2.61258 -0.00026 0.00010 -0.00030 -0.00020 2.61238 R48 2.62227 0.00024 -0.00017 0.00046 0.00029 2.62256 R49 2.04050 -0.00014 -0.00012 -0.00002 -0.00014 2.04036 R50 2.60972 -0.00058 -0.00091 0.00055 -0.00036 2.60936 R51 2.04029 0.00009 0.00028 -0.00021 0.00007 2.04035 A1 1.56310 -0.00055 -0.00147 0.00154 0.00007 1.56318 A2 1.84926 -0.00006 0.00700 -0.00684 0.00017 1.84942 A3 1.91181 0.00197 0.00152 0.00187 0.00339 1.91520 A4 2.12998 -0.00111 -0.00451 0.00253 -0.00198 2.12800 A5 2.23869 -0.00087 0.00300 -0.00445 -0.00145 2.23724 A6 1.79408 -0.00423 -0.00539 -0.00130 -0.00669 1.78739 A7 1.79130 -0.00261 -0.00298 -0.00190 -0.00487 1.78643 A8 1.95517 0.00056 0.00151 0.00016 0.00169 1.95685 A9 2.00123 0.00436 0.00606 0.00132 0.00739 2.00862 A10 2.12689 -0.00229 -0.00298 -0.00104 -0.00402 2.12287 A11 2.15503 -0.00207 -0.00308 -0.00029 -0.00337 2.15166 A12 1.92633 0.00051 0.00078 0.00000 0.00079 1.92712 A13 2.13591 0.00034 0.00024 0.00090 0.00114 2.13706 A14 2.22078 -0.00085 -0.00096 -0.00095 -0.00190 2.21888 A15 1.96728 0.00030 0.00264 -0.00165 0.00099 1.96827 A16 1.88251 -0.00049 0.00221 -0.00593 -0.00373 1.87877 A17 1.88357 -0.00002 -0.00191 0.00248 0.00057 1.88414 A18 1.93790 -0.00054 -0.00638 0.00538 -0.00100 1.93690 A19 1.89579 0.00037 0.00081 0.00063 0.00143 1.89723 A20 1.89488 0.00040 0.00279 -0.00097 0.00183 1.89671 A21 1.91031 -0.00016 0.00439 -0.00251 0.00185 1.91215 A22 1.92783 -0.00039 -0.00204 0.00692 0.00488 1.93272 A23 1.86948 0.00071 -0.00198 -0.00111 -0.00308 1.86640 A24 1.89646 0.00239 0.00329 0.00179 0.00507 1.90152 A25 1.94222 -0.00162 -0.00248 -0.00107 -0.00354 1.93868 A26 1.91772 -0.00099 -0.00132 -0.00395 -0.00526 1.91246 A27 1.94260 -0.00024 -0.00252 0.00258 0.00005 1.94265 A28 1.91314 0.00223 0.00050 0.00929 0.00981 1.92295 A29 1.88247 -0.00095 -0.00011 -0.00491 -0.00502 1.87745 A30 1.91953 -0.00192 -0.00167 -0.00068 -0.00236 1.91716 A31 1.91047 0.00041 0.00211 -0.00465 -0.00255 1.90791 A32 1.89466 0.00050 0.00182 -0.00184 -0.00001 1.89465 A33 1.91990 0.00037 -0.00279 0.00329 0.00051 1.92041 A34 1.92250 0.00038 0.00394 -0.00284 0.00110 1.92360 A35 1.93048 -0.00050 -0.00160 0.00051 -0.00108 1.92939 A36 1.89839 -0.00024 0.00123 -0.00138 -0.00015 1.89824 A37 1.89955 -0.00015 -0.00244 0.00171 -0.00071 1.89884 A38 1.89240 0.00013 0.00166 -0.00134 0.00032 1.89272 A39 1.98610 0.00035 0.00006 -0.00085 -0.00082 1.98528 A40 2.14886 0.00069 -0.00263 0.00255 -0.00013 2.14873 A41 2.14821 -0.00104 0.00258 -0.00179 0.00074 2.14895 A42 1.92751 0.00057 0.00080 -0.00002 0.00077 1.92828 A43 2.10724 -0.00017 0.00180 -0.00215 -0.00034 2.10689 A44 2.24826 -0.00041 -0.00266 0.00220 -0.00046 2.24780 A45 1.99284 -0.00093 -0.00090 -0.00085 -0.00175 1.99109 A46 2.08489 0.00080 0.00007 0.00118 0.00126 2.08615 A47 2.20539 0.00013 0.00083 -0.00034 0.00049 2.20588 A48 2.11311 0.00025 0.00167 -0.00134 0.00033 2.11344 A49 2.09085 0.00053 0.00021 0.00056 0.00076 2.09162 A50 2.07923 -0.00078 -0.00187 0.00078 -0.00109 2.07813 A51 2.10637 0.00048 0.00100 -0.00035 0.00066 2.10702 A52 2.09932 -0.00049 -0.00202 0.00125 -0.00077 2.09855 A53 2.07741 0.00001 0.00098 -0.00087 0.00011 2.07752 A54 2.08728 0.00056 0.00227 -0.00159 0.00068 2.08795 A55 2.09778 0.00031 0.00247 -0.00175 0.00072 2.09849 A56 2.09810 -0.00086 -0.00474 0.00335 -0.00139 2.09671 A57 2.09183 0.00041 0.00128 -0.00063 0.00065 2.09247 A58 2.09149 0.00078 0.00326 -0.00241 0.00085 2.09234 A59 2.09986 -0.00119 -0.00453 0.00304 -0.00149 2.09837 A60 2.08600 0.00084 0.00341 -0.00235 0.00106 2.08706 A61 2.09774 -0.00088 -0.00446 0.00308 -0.00138 2.09636 A62 2.09944 0.00004 0.00105 -0.00073 0.00032 2.09976 A63 2.10761 0.00010 -0.00028 0.00048 0.00019 2.10781 A64 2.08408 -0.00042 -0.00273 0.00211 -0.00062 2.08346 A65 2.09146 0.00032 0.00301 -0.00258 0.00042 2.09189 A66 2.10676 -0.00042 -0.00278 0.00217 -0.00060 2.10617 A67 2.13424 -0.00042 0.00115 -0.00180 -0.00063 2.13361 A68 2.04206 0.00084 0.00170 -0.00043 0.00128 2.04334 A69 2.09031 -0.00036 0.00004 -0.00078 -0.00073 2.08958 A70 2.09187 -0.00002 -0.00211 0.00210 0.00001 2.09188 A71 2.10099 0.00037 0.00206 -0.00135 0.00073 2.10172 A72 2.06716 0.00015 0.00226 -0.00230 -0.00003 2.06712 A73 2.07502 -0.00009 -0.00033 0.00024 -0.00009 2.07493 A74 2.14101 -0.00006 -0.00193 0.00206 0.00013 2.14113 A75 2.06160 0.00014 0.00163 -0.00149 0.00014 2.06174 A76 2.10196 -0.00026 -0.00343 0.00318 -0.00024 2.10172 A77 2.11962 0.00012 0.00178 -0.00168 0.00010 2.11972 A78 2.07771 -0.00004 -0.00014 0.00010 -0.00004 2.07768 A79 2.12069 0.00020 0.00171 -0.00143 0.00028 2.12097 A80 2.08479 -0.00016 -0.00158 0.00133 -0.00025 2.08454 A81 2.07211 0.00031 0.00219 -0.00211 0.00009 2.07220 A82 2.05723 0.00021 -0.00095 0.00161 0.00066 2.05790 A83 2.15367 -0.00053 -0.00132 0.00054 -0.00078 2.15289 A84 3.13862 0.00028 0.00277 -0.00248 0.00030 3.13892 A85 3.14095 0.00006 -0.00025 0.00467 0.00443 3.14537 D1 0.00099 0.00013 -0.00160 0.00667 0.00507 0.00606 D2 3.13680 -0.00043 0.00071 -0.01197 -0.01126 3.12555 D3 0.00527 -0.00009 0.00104 -0.00435 -0.00331 0.00196 D4 -3.11787 -0.00004 0.00421 -0.00604 -0.00184 -3.11972 D5 1.25515 0.00048 -0.05328 0.04896 -0.00431 1.25084 D6 -0.83220 -0.00213 -0.05887 0.04407 -0.01481 -0.84701 D7 -2.92032 -0.00114 -0.05495 0.04559 -0.00935 -2.92967 D8 0.00570 0.00008 0.00073 -0.00045 0.00028 0.00598 D9 3.07441 -0.00004 0.00100 -0.00132 -0.00032 3.07409 D10 -0.00697 -0.00014 -0.00095 -0.00022 -0.00117 -0.00814 D11 -3.13062 -0.00030 -0.00522 0.00261 -0.00261 -3.13323 D12 -3.06986 0.00000 -0.00084 0.00032 -0.00052 -3.07038 D13 0.08967 -0.00016 -0.00511 0.00315 -0.00196 0.08771 D14 -1.36302 -0.00056 -0.02457 0.02419 -0.00038 -1.36340 D15 2.77453 0.00027 -0.01978 0.02265 0.00288 2.77741 D16 0.73044 0.00007 -0.02322 0.02562 0.00240 0.73284 D17 1.69105 -0.00059 -0.02440 0.02351 -0.00089 1.69016 D18 -0.45458 0.00024 -0.01961 0.02197 0.00237 -0.45221 D19 -2.49867 0.00004 -0.02305 0.02494 0.00189 -2.49678 D20 -0.00276 -0.00003 -0.00034 0.00101 0.00067 -0.00209 D21 3.12962 0.00003 0.00044 0.00023 0.00067 3.13030 D22 -0.00123 -0.00004 -0.00020 -0.00113 -0.00133 -0.00256 D23 -3.13345 -0.00010 -0.00100 -0.00033 -0.00133 -3.13478 D24 0.00487 0.00009 0.00066 0.00077 0.00142 0.00630 D25 3.12743 0.00028 0.00520 -0.00221 0.00299 3.13043 D26 -0.00698 -0.00013 0.00168 -0.00703 -0.00535 -0.01233 D27 3.14039 0.00042 -0.00061 0.01160 0.01099 -3.13181 D28 0.01131 0.00005 -0.00086 0.00359 0.00273 0.01404 D29 -3.14114 0.00008 -0.00079 0.00331 0.00252 -3.13862 D30 1.24381 0.00027 -0.01106 0.02301 0.01195 1.25577 D31 -2.93282 0.00116 -0.00882 0.03102 0.02219 -2.91064 D32 -0.81909 0.00049 -0.00986 0.02661 0.01674 -0.80234 D33 -2.92500 -0.00054 -0.01097 0.01807 0.00711 -2.91789 D34 -0.81845 0.00035 -0.00874 0.02608 0.01734 -0.80111 D35 1.29529 -0.00032 -0.00978 0.02167 0.01190 1.30718 D36 -0.84259 -0.00014 -0.01087 0.02052 0.00966 -0.83293 D37 1.26396 0.00075 -0.00864 0.02853 0.01989 1.28385 D38 -2.90549 0.00008 -0.00967 0.02412 0.01445 -2.89104 D39 -0.93019 -0.00041 -0.03446 -0.03335 -0.06780 -0.99798 D40 1.19724 -0.00147 -0.03787 -0.02618 -0.06403 1.13321 D41 -3.02613 -0.00017 -0.03547 -0.02605 -0.06151 -3.08765 D42 -3.02588 -0.00148 -0.04069 -0.03558 -0.07629 -3.10216 D43 -0.89845 -0.00253 -0.04411 -0.02841 -0.07252 -0.97097 D44 1.16136 -0.00124 -0.04171 -0.02827 -0.07000 1.09136 D45 1.12858 -0.00039 -0.03891 -0.03294 -0.07185 1.05672 D46 -3.02718 -0.00144 -0.04233 -0.02576 -0.06809 -3.09527 D47 -0.96737 -0.00015 -0.03993 -0.02563 -0.06557 -1.03294 D48 0.08176 0.00033 -0.00167 0.01124 0.00956 0.09132 D49 -3.07675 0.00070 0.00679 0.00665 0.01345 -3.06329 D50 2.16910 -0.00036 0.00101 0.00688 0.00788 2.17698 D51 -0.98941 0.00002 0.00948 0.00229 0.01177 -0.97764 D52 -2.01284 0.00094 0.00267 0.00580 0.00847 -2.00437 D53 1.11184 0.00131 0.01114 0.00121 0.01236 1.12420 D54 1.02093 0.00073 -0.00527 0.01402 0.00874 1.02966 D55 3.11339 0.00091 -0.00303 0.01261 0.00958 3.12296 D56 -1.07805 0.00100 0.00055 0.00944 0.00999 -1.06806 D57 -1.10279 -0.00062 -0.00311 0.00102 -0.00209 -1.10488 D58 0.98967 -0.00044 -0.00087 -0.00039 -0.00125 0.98842 D59 3.08142 -0.00036 0.00272 -0.00357 -0.00084 3.08059 D60 3.10024 -0.00033 -0.00562 0.00655 0.00092 3.10115 D61 -1.09048 -0.00015 -0.00338 0.00513 0.00175 -1.08873 D62 1.00127 -0.00006 0.00021 0.00196 0.00217 1.00343 D63 2.33516 -0.00009 -0.01404 -0.00034 -0.01437 2.32079 D64 -0.81275 -0.00069 -0.01153 -0.02070 -0.03222 -0.84497 D65 -1.80684 -0.00017 -0.01794 0.00857 -0.00936 -1.81621 D66 1.32843 -0.00077 -0.01543 -0.01179 -0.02721 1.30122 D67 0.28295 -0.00050 -0.01524 0.00137 -0.01388 0.26907 D68 -2.86496 -0.00110 -0.01273 -0.01899 -0.03173 -2.89668 D69 -0.01037 0.00005 -0.00034 0.00146 0.00112 -0.00925 D70 -3.14023 0.00001 -0.00042 0.00176 0.00134 -3.13889 D71 3.11087 -0.00001 -0.00375 0.00326 -0.00049 3.11037 D72 -0.01899 -0.00005 -0.00382 0.00355 -0.00027 -0.01926 D73 2.89941 0.00005 -0.00955 0.01216 0.00261 2.90203 D74 -0.24162 0.00004 -0.01004 0.01235 0.00231 -0.23930 D75 -0.25447 0.00009 -0.00947 0.01184 0.00236 -0.25211 D76 2.88768 0.00007 -0.00997 0.01203 0.00206 2.88974 D77 3.13449 -0.00002 -0.00211 0.00187 -0.00024 3.13426 D78 -0.02128 -0.00007 -0.00514 0.00439 -0.00076 -0.02203 D79 -0.00766 -0.00001 -0.00162 0.00168 0.00006 -0.00760 D80 3.11976 -0.00005 -0.00465 0.00420 -0.00046 3.11930 D81 -3.13838 0.00005 0.00243 -0.00185 0.00058 -3.13780 D82 -0.00442 0.00004 0.00252 -0.00222 0.00030 -0.00411 D83 0.00377 0.00003 0.00195 -0.00166 0.00028 0.00405 D84 3.13773 0.00003 0.00204 -0.00203 0.00001 3.13774 D85 0.00662 -0.00002 -0.00019 -0.00018 -0.00036 0.00626 D86 3.13995 -0.00002 -0.00091 0.00053 -0.00038 3.13958 D87 -3.12097 0.00003 0.00284 -0.00268 0.00016 -3.12081 D88 0.01236 0.00002 0.00212 -0.00198 0.00014 0.01250 D89 3.13718 0.00002 0.00182 -0.00173 0.00009 3.13727 D90 -0.00168 0.00004 0.00172 -0.00138 0.00034 -0.00135 D91 0.00385 0.00002 0.00250 -0.00241 0.00009 0.00394 D92 -3.13501 0.00003 0.00240 -0.00206 0.00034 -3.13467 D93 -3.14101 0.00000 -0.00150 0.00175 0.00025 -3.14075 D94 0.00484 -0.00002 -0.00236 0.00230 -0.00007 0.00477 D95 -0.00214 -0.00001 -0.00140 0.00140 0.00000 -0.00214 D96 -3.13948 -0.00004 -0.00226 0.00195 -0.00032 -3.13980 D97 0.00106 -0.00002 -0.00045 0.00013 -0.00031 0.00075 D98 -3.13287 -0.00001 -0.00052 0.00048 -0.00003 -3.13290 D99 3.13839 0.00000 0.00041 -0.00041 0.00000 3.13840 D100 0.00446 0.00001 0.00034 -0.00006 0.00028 0.00475 D101 3.12867 0.00011 0.00311 -0.00129 0.00183 3.13050 D102 -0.00830 0.00005 -0.00333 0.00381 0.00048 -0.00782 D103 0.00313 -0.00024 -0.00493 0.00308 -0.00185 0.00128 D104 -3.13385 -0.00030 -0.01136 0.00818 -0.00320 -3.13704 D105 0.03272 0.00027 0.00101 -0.00098 0.00004 0.03275 D106 -3.12977 -0.00009 -0.00282 0.00152 -0.00128 -3.13105 D107 -3.12520 0.00062 0.00917 -0.00538 0.00378 -3.12142 D108 -0.00450 0.00026 0.00535 -0.00289 0.00246 -0.00204 D109 3.13885 0.00011 0.00267 -0.00175 0.00092 3.13977 D110 -0.00195 0.00005 0.00127 -0.00135 -0.00008 -0.00203 D111 -0.00739 0.00017 0.00916 -0.00688 0.00227 -0.00511 D112 3.13500 0.00011 0.00776 -0.00648 0.00127 3.13627 D113 -3.13900 0.00007 0.00091 -0.00039 0.00052 -3.13848 D114 0.00264 -0.00012 -0.00359 0.00227 -0.00133 0.00131 D115 0.00180 0.00014 0.00232 -0.00079 0.00152 0.00332 D116 -3.13975 -0.00006 -0.00219 0.00187 -0.00033 -3.14007 D117 -0.00292 -0.00012 -0.00202 0.00106 -0.00096 -0.00388 D118 3.13839 -0.00026 -0.00478 0.00263 -0.00214 3.13625 D119 3.13862 0.00007 0.00256 -0.00163 0.00092 3.13954 D120 -0.00325 -0.00006 -0.00020 -0.00006 -0.00027 -0.00352 D121 3.12533 -0.00044 -0.00562 0.00325 -0.00237 3.12295 D122 0.00446 -0.00008 -0.00187 0.00081 -0.00106 0.00340 D123 -0.01599 -0.00030 -0.00293 0.00172 -0.00121 -0.01721 D124 -3.13686 0.00006 0.00082 -0.00072 0.00010 -3.13676 Item Value Threshold Converged? Maximum Force 0.004440 0.000002 NO RMS Force 0.000860 0.000001 NO Maximum Displacement 0.396945 0.000006 NO RMS Displacement 0.109739 0.000004 NO Predicted change in Energy=-5.521623D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901806 8.068549 6.704559 2 9 0 -1.695437 11.025414 3.035221 3 9 0 2.324313 9.167799 -0.072667 4 8 0 1.197709 8.339413 4.506841 5 7 0 1.077781 11.315963 4.965949 6 7 0 2.365776 11.121789 5.317838 7 7 0 2.141322 13.048495 4.162978 8 7 0 -0.467443 7.327260 6.523354 9 7 0 3.553165 3.980390 12.043509 10 6 0 2.960475 12.186382 4.815320 11 6 0 0.964386 12.460637 4.276513 12 6 0 0.054093 10.335575 5.243356 13 6 0 0.076018 9.148454 4.249452 14 6 0 -1.244177 8.329877 4.408093 15 6 0 -1.254780 7.108788 3.487715 16 6 0 -1.415138 7.894511 5.834183 17 6 0 -2.173088 7.337665 8.069472 18 6 0 -0.873217 7.011053 7.800300 19 6 0 2.803960 4.497022 11.324358 20 6 0 0.069914 6.367784 8.719464 21 6 0 -0.197775 6.288174 10.090757 22 6 0 0.692316 5.672646 10.948871 23 6 0 1.878426 5.129205 10.442422 24 6 0 2.160914 5.207045 9.075189 25 6 0 1.260100 5.821911 8.226368 26 6 0 0.202389 9.636966 2.818781 27 6 0 1.230093 9.178352 2.000138 28 6 0 1.318958 9.626527 0.695471 29 6 0 0.418792 10.523669 0.151507 30 6 0 -0.609577 10.989441 0.958666 31 6 0 -0.695865 10.539101 2.261122 32 1 0 4.019443 12.349537 4.930781 33 1 0 0.020038 12.818333 3.901678 34 1 0 1.009826 7.879741 5.344276 35 1 0 -2.071969 8.986747 4.144651 36 1 0 -2.736286 7.174623 8.972138 37 1 0 -1.101204 6.721489 10.494789 38 1 0 0.478649 5.617314 12.006151 39 1 0 3.076236 4.785475 8.686023 40 1 0 1.469943 5.877400 7.168720 41 1 0 1.949731 8.474120 2.385659 42 1 0 0.521999 10.848419 -0.873022 43 1 0 -1.340012 11.694790 0.591625 44 1 0 -0.904413 10.844821 5.219437 45 1 0 0.219853 9.952990 6.246825 46 1 0 -0.407543 6.463969 3.714001 47 1 0 -2.172914 6.541689 3.626084 48 1 0 -1.193333 7.415698 2.445040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.864404 0.000000 3 F 8.628526 5.409999 0.000000 4 O 4.659330 4.213142 4.788251 0.000000 5 N 5.422691 3.391588 5.617481 3.014136 0.000000 6 N 6.244413 4.659729 5.733877 3.124694 1.349244 7 N 7.529451 4.481675 5.747519 4.814987 2.185760 8 N 2.551169 5.229855 7.395199 2.804195 4.552250 9 N 9.321163 12.582903 13.237107 9.019458 10.489519 10 C 7.408921 5.118019 5.780049 4.242838 2.079628 11 C 6.335084 3.267311 5.622059 4.134244 1.341066 12 C 4.001483 2.900447 5.897261 2.415569 1.444317 13 C 4.007640 2.852260 4.871951 1.406766 2.492989 14 C 2.844254 3.058485 5.789080 2.443901 3.823533 15 C 3.739241 3.967227 5.452132 2.927073 5.032528 16 C 1.731480 4.208956 7.106028 2.964245 4.321437 17 C 1.711201 6.258700 9.480001 5.005808 6.002238 18 C 2.536556 6.284673 8.766947 4.110979 5.511097 19 C 8.164197 11.470583 12.326330 7.988902 9.481931 20 C 3.972852 7.557817 9.498629 4.785962 6.291991 21 C 4.684853 8.629312 10.860402 6.110243 7.291732 22 C 6.055761 9.847809 11.677063 6.990481 8.233527 23 C 6.742550 10.119506 11.272806 6.782325 8.301131 24 C 6.280066 9.230714 9.969831 5.622215 7.441634 25 C 4.968374 7.922099 9.011187 4.491836 6.391258 26 C 5.214904 2.361435 3.617064 2.350288 2.862808 27 C 6.358917 3.611337 2.343917 2.643563 3.659045 28 C 7.506749 4.064221 1.345810 4.024662 4.598841 29 C 7.745739 3.610750 2.349393 4.934230 4.923499 30 C 6.841141 2.343601 3.604128 4.783145 4.360288 31 C 5.542015 1.354575 4.055676 3.669810 3.326473 32 H 8.329276 6.164925 6.166962 4.921687 3.118154 33 H 6.241295 2.628338 5.867836 4.670531 2.123349 34 H 4.145706 4.748204 5.721034 0.973599 3.457654 35 H 2.843386 2.351335 6.094739 3.352763 4.002587 36 H 2.443034 7.152548 10.554189 6.063986 6.909946 37 H 4.407106 8.632615 11.374960 6.614999 7.511674 38 H 6.748548 10.698214 12.724396 8.010401 9.077335 39 H 7.102237 9.676636 9.822668 5.798699 7.776893 40 H 4.912103 7.321714 7.999647 3.636099 5.880813 41 H 6.508056 4.496474 2.581640 2.254572 3.936275 42 H 8.767546 4.496967 2.591020 5.974498 5.883968 43 H 7.277141 2.558427 4.500472 5.746956 5.012379 44 H 3.728653 2.330050 6.422105 3.347205 2.053126 45 H 3.674968 3.890094 6.706807 2.566589 2.057762 46 H 4.211824 4.788131 5.395608 2.592821 5.226415 47 H 3.512776 4.547626 6.387664 3.920287 5.929246 48 H 4.635579 3.691947 4.667177 3.289583 5.169624 6 7 8 9 10 6 N 0.000000 7 N 2.257493 0.000000 8 N 4.886599 6.716365 0.000000 9 N 9.881504 12.096553 7.605192 0.000000 10 C 1.318920 1.356393 6.187008 10.951543 0.000000 11 C 2.200174 1.320472 5.783596 11.787391 2.085642 12 C 2.442858 3.589384 3.310642 9.943539 3.472140 13 C 3.206009 4.413986 2.963567 9.977313 4.227210 14 C 4.653404 5.812662 2.466350 10.011599 5.719927 15 C 5.706308 6.875289 3.143682 10.300720 6.731483 16 C 4.997725 6.481118 1.301866 8.863414 6.213231 17 C 6.518617 8.154042 2.302133 7.736552 7.775154 18 C 5.792395 7.666046 1.376674 6.839781 7.098685 19 C 8.953091 11.173726 6.462350 1.159911 10.075630 20 C 6.280335 8.347706 2.456063 5.374195 7.579826 21 C 7.260604 9.290418 3.725424 4.817536 8.520189 22 C 8.012625 10.126752 4.864976 3.499489 9.230046 23 C 7.899996 10.110177 5.068890 2.586118 9.090591 24 C 7.010268 9.253029 4.232663 3.500567 8.215651 25 C 6.145793 8.337338 2.854950 4.818705 7.418424 26 C 3.623566 4.147873 4.416704 11.327849 4.253555 27 C 4.009222 4.526170 5.173746 11.544903 4.468525 28 C 4.969700 4.940623 6.514758 12.870451 5.120605 29 C 5.553330 5.043189 7.183514 13.930489 5.565602 30 C 5.279453 4.698379 6.663147 13.759686 5.389966 31 C 4.365396 4.238366 5.341789 12.520624 4.754607 32 H 2.095661 2.146020 6.920383 10.993222 1.077666 33 H 3.222772 2.149674 6.104318 12.525240 3.143291 34 H 3.514282 5.421417 1.969209 8.158017 4.757308 35 H 5.062445 5.852346 3.314608 10.913189 6.001079 36 H 7.413843 9.023384 3.341779 7.693740 8.651586 37 H 7.627805 9.520337 4.067052 5.619191 8.866717 38 H 8.865327 10.931710 5.820659 3.483326 10.050878 39 H 7.210985 9.466230 4.867800 3.485446 8.352794 40 H 5.633108 7.804476 2.504407 5.630456 6.896625 41 H 3.972521 4.911260 4.927326 10.772126 4.550357 42 H 6.465369 5.729209 8.251299 14.939698 6.331947 43 H 6.033099 5.167859 7.417688 14.649259 6.047765 44 H 3.283372 3.904970 3.776821 10.656377 4.111017 45 H 2.614211 4.197215 2.728241 8.965738 3.814218 46 H 5.653219 7.074905 2.939613 9.551758 6.730710 47 H 6.666263 7.825562 3.452525 10.497680 7.721951 48 H 5.886879 6.767543 4.143354 11.245497 6.755130 11 12 13 14 15 11 C 0.000000 12 C 2.505854 0.000000 13 C 3.429356 1.548412 0.000000 14 C 4.685962 2.531006 1.561458 0.000000 15 C 5.847151 3.899689 2.551765 1.529140 0.000000 16 C 5.379403 2.909727 2.511433 1.500835 2.479716 17 C 7.104584 4.683453 4.788527 3.905516 4.678481 18 C 6.744763 4.295383 4.251830 3.658411 4.330535 19 C 10.792373 8.867303 8.895606 8.883294 9.203678 20 C 7.593599 5.275125 5.264330 4.915746 5.447485 21 C 8.558934 6.319983 6.509763 6.128309 6.737272 22 C 9.522143 7.396157 7.572535 7.320701 7.843631 23 C 9.623087 7.580552 7.599732 7.510531 7.880589 24 C 8.779155 6.739693 6.570331 6.567230 6.819345 25 C 7.730555 5.543102 5.318252 5.209656 5.516839 26 C 3.267833 2.527569 1.517047 2.515342 2.993743 27 C 4.003233 3.638763 2.528279 3.555302 3.559574 28 C 4.580585 4.773456 3.795291 4.694095 4.556287 29 C 4.589683 5.108356 4.336111 5.069193 5.058906 30 C 3.955994 4.384811 3.832563 4.401653 4.676734 31 C 3.241995 3.081814 2.546204 3.129025 3.685642 32 H 3.126305 4.458447 5.124621 6.643536 7.573990 33 H 1.077145 2.822295 3.686745 4.690515 5.864762 34 H 4.703912 2.637182 1.918403 2.481852 3.028139 35 H 4.615706 2.747113 2.156613 1.089091 2.150835 36 H 7.980339 5.628646 5.840276 4.938775 5.681381 37 H 8.710422 6.478726 6.802959 6.297239 7.019450 38 H 10.335101 8.256975 8.532142 8.249643 8.820036 39 H 9.100100 7.196452 6.907972 7.037716 7.153873 40 H 7.208291 5.058358 4.600538 4.582810 4.742387 41 H 4.520901 3.901908 2.727499 3.783133 3.653430 42 H 5.414117 6.155650 5.415581 6.111678 6.013136 43 H 4.413068 5.042776 4.676394 5.088934 5.424574 44 H 2.644310 1.085651 2.186270 2.664331 4.132743 45 H 3.274867 1.086646 2.158117 2.856363 4.228086 46 H 6.177267 4.188241 2.779748 2.159475 1.088489 47 H 6.730502 4.687078 3.498787 2.161414 1.087988 48 H 5.784587 4.232296 2.805280 2.166076 1.088641 16 17 18 19 20 16 C 0.000000 17 C 2.425094 0.000000 18 C 2.222564 1.367038 0.000000 19 C 7.712700 6.590489 5.679875 0.000000 20 C 3.586240 2.528678 1.465658 4.214290 0.000000 21 C 4.709640 3.014778 2.494989 3.706806 1.399443 22 C 5.961382 4.390189 3.762410 2.445838 2.416787 23 C 6.303201 5.188733 4.253669 1.426212 2.788078 24 C 5.524015 4.933010 3.753098 2.444669 2.417879 25 C 4.144287 3.756182 2.479241 3.706262 1.399166 26 C 3.839947 6.204791 5.733051 10.272879 6.747085 27 C 4.831708 7.197679 6.539341 10.551445 7.375273 28 C 6.073016 8.474029 7.881937 11.894969 8.750084 29 C 6.524460 8.919789 8.515385 12.916738 9.529060 30 C 5.830797 8.145158 7.918651 12.698477 9.058223 31 C 4.503108 6.794727 6.569708 11.441055 7.726349 32 H 7.085060 8.562574 7.789203 10.198883 8.107667 33 H 5.480724 7.226204 7.051359 11.493069 8.051281 34 H 2.474001 4.225101 3.214425 7.100922 3.815933 35 H 2.116347 4.258394 4.324828 9.771413 5.689950 36 H 3.480004 1.076373 2.207030 6.587626 2.930800 37 H 4.816200 2.722273 2.719577 4.570202 2.156016 38 H 6.845819 5.048639 4.632411 2.669638 3.395966 39 H 6.162106 5.869345 4.619079 2.667986 3.397469 40 H 3.764760 4.026835 2.678518 4.577595 2.146011 41 H 4.852898 7.113009 6.279167 9.820762 6.934512 42 H 7.580546 9.977830 9.586372 13.940003 10.596993 43 H 6.475506 8.694639 8.609313 13.570996 9.819707 44 H 3.056646 4.693866 4.621645 9.555975 5.765706 45 H 2.660978 3.985991 3.501868 7.888380 4.357766 46 H 2.748977 4.780233 4.148975 8.491182 5.029103 47 H 2.698158 4.514120 4.396998 9.392197 5.568037 48 H 3.429979 5.709663 5.380058 10.165595 6.485546 21 22 23 24 25 21 C 0.000000 22 C 1.381121 0.000000 23 C 2.403640 1.399527 0.000000 24 C 2.786330 2.425748 1.398280 0.000000 25 C 2.412208 2.785082 2.402720 1.382036 0.000000 26 C 8.015994 9.058378 9.013818 7.912184 6.701894 27 C 8.709193 9.625955 9.385526 8.166643 7.073368 28 C 10.085458 11.007182 10.749045 9.511066 8.437593 29 C 10.821657 11.840199 11.710410 10.532501 9.381775 30 C 10.279425 11.391551 11.422529 10.343581 9.111452 31 C 8.923096 10.054174 10.140395 9.111724 7.852505 32 H 9.008351 9.584783 9.332488 8.464363 7.815675 33 H 8.999729 10.058615 10.264387 9.448824 8.318090 34 H 5.149803 6.031880 5.857560 4.731598 3.550177 35 H 6.793458 8.057415 8.375450 7.517556 6.146485 36 H 2.912240 4.233051 5.257474 5.278689 4.284519 37 H 1.080365 2.126729 3.378802 3.866552 3.395694 38 H 2.139237 1.080072 2.154733 3.404244 3.865137 39 H 3.866591 3.404501 2.153564 1.080271 2.140989 40 H 3.389441 3.864734 3.382866 2.135753 1.079690 41 H 8.292085 9.097140 8.723817 7.447697 6.451642 42 H 11.896149 12.906386 12.751023 11.553270 10.421587 43 H 10.989527 12.151918 12.267985 11.239136 9.977003 44 H 6.707617 7.882091 8.227517 7.486493 6.241504 45 H 5.327391 6.376033 6.604756 5.855882 4.697501 46 H 6.382626 7.360654 7.230415 6.076114 4.853321 47 H 6.764425 7.911257 8.054250 7.089153 5.785005 48 H 7.792267 8.883076 8.866898 7.751645 6.479448 26 27 28 29 30 26 C 0.000000 27 C 1.391646 0.000000 28 C 2.399017 1.382358 0.000000 29 C 2.819118 2.426010 1.382411 0.000000 30 C 2.438956 2.783719 2.376143 1.387800 0.000000 31 C 1.389853 2.372564 2.709901 2.386037 1.380813 32 H 5.136973 5.140580 5.713603 6.256193 6.249431 33 H 3.365563 4.281302 4.706866 4.414552 3.521731 34 H 3.180867 3.594185 4.975762 5.857006 5.614826 35 H 2.711719 3.941987 4.878990 4.950880 4.037310 36 H 7.250017 8.267761 9.537298 9.948575 9.126416 37 H 8.313872 9.144956 10.503479 11.124318 10.459195 38 H 10.032033 10.647345 12.029604 12.829984 12.332514 39 H 8.137598 8.210158 9.506458 10.621999 10.572912 40 H 5.887529 6.137431 7.482092 8.481392 8.307956 41 H 2.143131 1.078169 2.140713 3.396448 3.861762 42 H 3.898613 3.397877 2.142040 1.079710 2.157645 43 H 3.402038 3.862875 3.370255 2.158383 1.079709 44 H 2.906385 4.206795 5.185932 5.247659 4.273408 45 H 3.442624 4.433396 5.668522 6.125207 5.452230 46 H 3.352812 3.603756 4.700436 5.464006 5.302130 47 H 3.984287 4.601755 5.504352 5.886067 5.416792 48 H 2.649860 3.029502 3.776290 4.185538 3.914297 31 32 33 34 35 31 C 0.000000 32 H 5.713046 0.000000 33 H 2.898076 4.156208 0.000000 34 H 4.414455 5.404429 5.239319 0.000000 35 H 2.801990 7.002261 4.372251 3.487409 0.000000 36 H 7.779509 9.420837 8.072072 5.262312 5.199013 37 H 9.084698 9.426248 9.049741 5.685577 6.811610 38 H 10.980394 10.388499 10.851151 7.055587 8.925352 39 H 9.413412 8.497442 9.836520 5.001181 8.048526 40 H 7.106806 7.307317 7.807198 2.747667 5.599836 41 H 3.358397 5.077422 4.989411 3.160716 4.419379 42 H 3.376645 6.940433 5.189441 6.906940 5.947398 43 H 2.130203 6.926812 3.750805 6.531770 4.526947 44 H 2.981373 5.156729 2.546733 3.531515 2.443520 45 H 4.131331 4.681058 3.708077 2.395207 3.256563 46 H 4.335976 7.464494 6.371499 2.582855 3.052897 47 H 4.474829 8.589449 6.654417 3.856475 2.501482 48 H 3.168114 7.595704 5.725604 3.670806 2.475656 36 37 38 39 40 36 H 0.000000 37 H 2.279757 0.000000 38 H 4.686817 2.449357 0.000000 39 H 6.290891 4.946796 4.296820 0.000000 40 H 4.756833 4.287892 4.944800 2.464689 0.000000 41 H 8.187134 8.839566 10.142943 7.387132 5.463591 42 H 11.001835 12.202192 13.901059 11.604257 9.501539 43 H 9.623642 11.084377 13.058891 11.522203 9.219330 44 H 5.559575 6.698503 8.677510 8.036073 5.840594 45 H 4.887270 5.498453 7.213521 6.388414 4.361542 46 H 5.794486 6.821039 8.382238 6.298815 3.975437 47 H 5.412789 6.954136 8.838030 7.499391 5.124642 48 H 6.711320 8.080153 9.871401 8.006071 5.636715 41 42 43 44 45 41 H 0.000000 42 H 4.277232 0.000000 43 H 4.941020 2.515676 0.000000 44 H 4.668690 6.257214 4.725340 0.000000 45 H 4.481980 7.182292 6.119504 1.764898 0.000000 46 H 3.370748 6.413130 6.162809 4.658872 4.356844 47 H 4.719020 6.786195 6.037890 4.760758 4.922458 48 H 3.317023 5.073015 4.665543 4.420367 4.784194 46 47 48 46 H 0.000000 47 H 1.769267 0.000000 48 H 1.770174 1.765881 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392211 0.0699977 0.0654598 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.9755171462 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3131.9356911282 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= -0.059843 0.002416 -0.007596 Rot= 0.999999 -0.000368 -0.000721 0.001514 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= 39792492. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1445. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 2933 2779. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1445. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2801 852. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55954490 A.U. after 10 cycles NFock= 10 Conv=0.93D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000266334 0.000756419 -0.000252133 2 9 -0.000772395 0.000605077 0.000492731 3 9 -0.001110994 0.000451834 0.000661663 4 8 -0.002043472 -0.000277707 0.001060333 5 7 0.000544290 -0.000951842 0.001072534 6 7 0.000134815 -0.001174766 0.000406789 7 7 -0.001123093 -0.000232410 -0.000142404 8 7 -0.000065842 0.000724103 -0.000060290 9 7 -0.000599112 0.000601683 -0.000773411 10 6 -0.001955321 0.000089637 -0.000328426 11 6 0.001638817 0.001702362 -0.000176413 12 6 0.001283318 0.000287591 -0.000463212 13 6 0.000167358 -0.000066076 0.000125037 14 6 0.000734307 -0.000003410 0.000180018 15 6 0.000037121 -0.000141988 0.000242780 16 6 0.000387393 -0.000468451 -0.000509400 17 6 -0.000039521 -0.000109581 -0.000066866 18 6 0.000483280 -0.000145018 -0.000195457 19 6 0.000872900 -0.001020550 0.001357461 20 6 0.000355620 -0.000090585 0.000102554 21 6 0.000527706 -0.000359592 -0.000768091 22 6 0.000391693 -0.000022716 -0.000924231 23 6 0.000127447 0.000079753 -0.000022697 24 6 -0.000930130 0.000336778 0.000677295 25 6 -0.000587251 0.000332149 0.000217663 26 6 0.000035140 -0.000368307 -0.000747426 27 6 -0.000269360 -0.000094565 0.000296822 28 6 0.000996935 -0.000207604 -0.000731080 29 6 0.000122148 -0.000270832 0.000035137 30 6 0.000031346 -0.000240336 0.000268340 31 6 0.000599626 0.000006792 -0.000487199 32 1 -0.000215853 -0.000072168 -0.000023793 33 1 0.000116185 0.000157047 -0.000316218 34 1 0.000627696 0.000070578 -0.000789022 35 1 -0.000175745 0.000302898 -0.000087299 36 1 0.000098734 -0.000005395 -0.000124139 37 1 -0.000172700 0.000131590 -0.000034108 38 1 0.000345962 -0.000161941 0.000071476 39 1 0.000040587 -0.000028517 0.000303381 40 1 -0.000238945 0.000169402 -0.000104077 41 1 0.000061045 0.000170072 0.000194718 42 1 0.000159945 -0.000055372 0.000087389 43 1 -0.000080826 0.000075564 0.000092050 44 1 -0.000392035 0.000141746 -0.000421898 45 1 0.000051078 -0.000428965 0.000422787 46 1 0.000115869 0.000144401 -0.000028066 47 1 -0.000160278 -0.000320967 0.000021323 48 1 0.000110847 -0.000017813 0.000187072 ------------------------------------------------------------------- Cartesian Forces: Max 0.002043472 RMS 0.000547949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002137661 RMS 0.000441378 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= -4.71D-04 DEPred=-5.52D-04 R= 8.53D-01 TightC=F SS= 1.41D+00 RLast= 2.24D-01 DXNew= 2.5227D-01 6.7237D-01 Trust test= 8.53D-01 RLast= 2.24D-01 DXMaxT set to 2.52D-01 ITU= 1 -1 0 0 Eigenvalues --- 0.00237 0.00381 0.00493 0.00638 0.00817 Eigenvalues --- 0.01186 0.01220 0.01386 0.01523 0.01692 Eigenvalues --- 0.01732 0.01742 0.01769 0.01847 0.01849 Eigenvalues --- 0.02053 0.02121 0.02125 0.02185 0.02193 Eigenvalues --- 0.02225 0.02226 0.02228 0.02244 0.02256 Eigenvalues --- 0.02262 0.02270 0.02281 0.02293 0.02298 Eigenvalues --- 0.02300 0.02317 0.02320 0.02391 0.02461 Eigenvalues --- 0.02496 0.02554 0.02594 0.04337 0.04551 Eigenvalues --- 0.05040 0.05312 0.05424 0.05649 0.05690 Eigenvalues --- 0.05917 0.07012 0.07595 0.09625 0.12656 Eigenvalues --- 0.15582 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 0.16170 0.16533 Eigenvalues --- 0.17492 0.18884 0.20263 0.21991 0.22325 Eigenvalues --- 0.22473 0.22840 0.23310 0.23487 0.23717 Eigenvalues --- 0.23795 0.24399 0.24650 0.24946 0.24978 Eigenvalues --- 0.24997 0.24999 0.25000 0.25000 0.25193 Eigenvalues --- 0.26049 0.27680 0.27843 0.29511 0.30012 Eigenvalues --- 0.31071 0.31775 0.33642 0.34778 0.34957 Eigenvalues --- 0.34982 0.35053 0.35142 0.35213 0.35841 Eigenvalues --- 0.35942 0.35950 0.35997 0.36004 0.36041 Eigenvalues --- 0.36197 0.36225 0.36296 0.36373 0.36490 Eigenvalues --- 0.38943 0.39739 0.41400 0.42163 0.42938 Eigenvalues --- 0.43572 0.43788 0.44962 0.46075 0.46747 Eigenvalues --- 0.47268 0.47335 0.47500 0.47834 0.47965 Eigenvalues --- 0.48488 0.48834 0.49049 0.49949 0.52556 Eigenvalues --- 0.53267 0.53679 0.54489 0.56812 0.60297 Eigenvalues --- 0.63841 0.65183 1.28906 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-1.71263191D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.57408 0.20175 0.26093 -0.03676 Iteration 1 RMS(Cart)= 0.02599942 RMS(Int)= 0.00007904 Iteration 2 RMS(Cart)= 0.00018972 RMS(Int)= 0.00000300 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000300 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27202 -0.00012 0.00111 -0.00101 0.00010 3.27212 R2 3.23370 0.00048 0.00019 0.00093 0.00112 3.23482 R3 2.55978 0.00107 0.00048 0.00099 0.00147 2.56125 R4 2.54321 -0.00136 -0.00111 -0.00091 -0.00202 2.54119 R5 2.65840 -0.00096 -0.00117 -0.00065 -0.00183 2.65658 R6 1.83984 -0.00083 -0.00105 -0.00030 -0.00136 1.83848 R7 2.54970 -0.00095 0.00057 -0.00173 -0.00116 2.54854 R8 2.53425 0.00134 0.00044 0.00161 0.00205 2.53629 R9 2.72936 -0.00104 -0.00095 -0.00124 -0.00219 2.72718 R10 2.49240 -0.00003 -0.00011 -0.00003 -0.00014 2.49226 R11 2.56321 -0.00027 0.00010 -0.00041 -0.00031 2.56290 R12 2.49533 -0.00214 -0.00028 -0.00248 -0.00277 2.49256 R13 2.46017 -0.00047 -0.00059 0.00006 -0.00054 2.45963 R14 2.60154 -0.00053 -0.00015 -0.00046 -0.00060 2.60093 R15 2.19191 -0.00113 -0.00012 -0.00050 -0.00062 2.19129 R16 2.03649 -0.00023 0.00014 -0.00062 -0.00048 2.03601 R17 2.03551 0.00006 0.00007 0.00010 0.00017 2.03568 R18 2.92608 -0.00035 -0.00086 0.00026 -0.00061 2.92547 R19 2.05158 0.00042 0.00011 0.00078 0.00089 2.05247 R20 2.05346 0.00055 0.00035 0.00043 0.00078 2.05424 R21 2.95073 -0.00163 -0.00118 -0.00112 -0.00230 2.94843 R22 2.86680 -0.00015 0.00111 -0.00171 -0.00060 2.86621 R23 2.88965 0.00002 -0.00012 0.00015 0.00003 2.88968 R24 2.83617 -0.00134 -0.00113 -0.00083 -0.00196 2.83420 R25 2.05808 0.00034 0.00011 0.00054 0.00065 2.05874 R26 2.05695 0.00000 -0.00001 -0.00012 -0.00013 2.05682 R27 2.05600 0.00030 -0.00005 0.00062 0.00057 2.05657 R28 2.05723 -0.00018 0.00004 -0.00028 -0.00024 2.05699 R29 2.58333 0.00032 0.00011 0.00016 0.00028 2.58360 R30 2.03405 -0.00016 0.00005 -0.00034 -0.00028 2.03377 R31 2.76969 0.00018 -0.00017 0.00053 0.00035 2.77005 R32 2.69515 0.00073 0.00005 0.00112 0.00117 2.69632 R33 2.64456 -0.00068 -0.00007 -0.00094 -0.00102 2.64355 R34 2.64404 -0.00100 0.00001 -0.00141 -0.00140 2.64264 R35 2.60994 0.00027 -0.00018 0.00050 0.00032 2.61026 R36 2.04159 0.00018 0.00012 0.00027 0.00039 2.04198 R37 2.64472 -0.00089 0.00013 -0.00140 -0.00127 2.64345 R38 2.04104 0.00001 0.00009 -0.00005 0.00004 2.04108 R39 2.64237 -0.00064 0.00001 -0.00094 -0.00094 2.64143 R40 2.61167 0.00042 -0.00018 0.00071 0.00052 2.61219 R41 2.04142 -0.00006 0.00011 -0.00020 -0.00009 2.04133 R42 2.04032 0.00006 0.00005 0.00005 0.00010 2.04042 R43 2.62983 -0.00053 0.00017 -0.00092 -0.00075 2.62908 R44 2.62644 0.00018 0.00007 0.00001 0.00009 2.62653 R45 2.61228 -0.00013 0.00021 -0.00032 -0.00011 2.61217 R46 2.03744 -0.00000 -0.00010 0.00013 0.00003 2.03747 R47 2.61238 -0.00034 0.00012 -0.00043 -0.00031 2.61207 R48 2.62256 0.00018 -0.00019 0.00036 0.00017 2.62273 R49 2.04036 -0.00008 0.00004 -0.00018 -0.00013 2.04022 R50 2.60936 -0.00033 -0.00002 -0.00044 -0.00046 2.60890 R51 2.04035 0.00007 0.00003 0.00011 0.00014 2.04049 A1 1.56318 -0.00057 -0.00053 -0.00058 -0.00112 1.56205 A2 1.84942 0.00104 0.00118 0.00283 0.00401 1.85343 A3 1.91520 0.00043 -0.00140 0.00289 0.00149 1.91669 A4 2.12800 -0.00051 0.00014 -0.00206 -0.00192 2.12608 A5 2.23724 0.00008 0.00127 -0.00086 0.00041 2.23765 A6 1.78739 -0.00135 0.00225 -0.00600 -0.00376 1.78363 A7 1.78643 -0.00057 0.00184 -0.00417 -0.00233 1.78410 A8 1.95685 0.00013 -0.00075 0.00125 0.00049 1.95735 A9 2.00862 0.00137 -0.00246 0.00663 0.00417 2.01279 A10 2.12287 -0.00071 0.00141 -0.00360 -0.00219 2.12069 A11 2.15166 -0.00065 0.00105 -0.00302 -0.00197 2.14968 A12 1.92712 0.00012 -0.00023 0.00066 0.00043 1.92755 A13 2.13706 0.00024 -0.00053 0.00141 0.00088 2.13793 A14 2.21888 -0.00036 0.00076 -0.00202 -0.00126 2.21761 A15 1.96827 0.00097 -0.00022 0.00272 0.00250 1.97077 A16 1.87877 -0.00018 0.00218 -0.00195 0.00023 1.87900 A17 1.88414 -0.00021 -0.00034 -0.00021 -0.00055 1.88359 A18 1.93690 -0.00042 -0.00125 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0.00117 2.09967 A56 2.09671 -0.00059 -0.00034 -0.00198 -0.00232 2.09439 A57 2.09247 0.00026 -0.00006 0.00081 0.00075 2.09322 A58 2.09234 0.00057 0.00031 0.00130 0.00161 2.09395 A59 2.09837 -0.00083 -0.00025 -0.00211 -0.00236 2.09601 A60 2.08706 0.00058 0.00022 0.00152 0.00174 2.08880 A61 2.09636 -0.00060 -0.00029 -0.00193 -0.00222 2.09414 A62 2.09976 0.00002 0.00007 0.00041 0.00048 2.10024 A63 2.10781 0.00002 -0.00016 0.00015 -0.00001 2.10780 A64 2.08346 -0.00032 -0.00030 -0.00103 -0.00133 2.08213 A65 2.09189 0.00030 0.00047 0.00088 0.00135 2.09323 A66 2.10617 -0.00072 -0.00024 -0.00151 -0.00175 2.10442 A67 2.13361 0.00038 0.00053 0.00026 0.00080 2.13441 A68 2.04334 0.00034 -0.00029 0.00129 0.00099 2.04433 A69 2.08958 -0.00005 0.00038 -0.00059 -0.00021 2.08937 A70 2.09188 -0.00012 -0.00044 -0.00023 -0.00066 2.09121 A71 2.10172 0.00017 0.00006 0.00082 0.00088 2.10260 A72 2.06712 0.00018 0.00051 0.00018 0.00068 2.06781 A73 2.07493 -0.00011 -0.00003 -0.00020 -0.00023 2.07470 A74 2.14113 -0.00007 -0.00048 0.00003 -0.00045 2.14068 A75 2.06174 0.00010 0.00028 0.00019 0.00047 2.06221 A76 2.10172 -0.00021 -0.00063 -0.00047 -0.00109 2.10063 A77 2.11972 0.00011 0.00034 0.00027 0.00061 2.12034 A78 2.07768 0.00004 -0.00000 0.00008 0.00008 2.07775 A79 2.12097 0.00010 0.00022 0.00035 0.00057 2.12154 A80 2.08454 -0.00014 -0.00022 -0.00043 -0.00065 2.08388 A81 2.07220 0.00044 0.00046 0.00065 0.00111 2.07330 A82 2.05790 -0.00009 -0.00059 0.00034 -0.00025 2.05765 A83 2.15289 -0.00036 0.00011 -0.00100 -0.00089 2.15200 A84 3.13892 0.00025 0.00185 0.00467 0.00651 3.14543 A85 3.14537 -0.00025 -0.00302 -0.00270 -0.00571 3.13966 D1 0.00606 -0.00027 -0.00299 -0.00407 -0.00705 -0.00099 D2 3.12555 0.00006 0.00576 -0.00316 0.00261 3.12815 D3 0.00196 0.00022 0.00196 0.00354 0.00551 0.00747 D4 -3.11972 0.00008 0.00178 0.00098 0.00276 -3.11696 D5 1.25084 -0.00033 -0.01082 0.00246 -0.00836 1.24248 D6 -0.84701 0.00042 -0.00675 0.00076 -0.00598 -0.85299 D7 -2.92967 0.00005 -0.00899 0.00307 -0.00592 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1.00343 0.00010 -0.00035 -0.00121 -0.00156 1.00187 D63 2.32079 -0.00019 0.00400 -0.00793 -0.00393 2.31686 D64 -0.84497 0.00020 0.01356 -0.00691 0.00665 -0.83832 D65 -1.81621 -0.00024 -0.00038 -0.00788 -0.00825 -1.82446 D66 1.30122 0.00015 0.00918 -0.00686 0.00232 1.30354 D67 0.26907 0.00007 0.00286 -0.00698 -0.00412 0.26495 D68 -2.89668 0.00045 0.01242 -0.00597 0.00645 -2.89024 D69 -0.00925 -0.00013 -0.00069 -0.00246 -0.00315 -0.01240 D70 -3.13889 -0.00014 -0.00092 -0.00235 -0.00328 3.14102 D71 3.11037 0.00003 -0.00047 0.00037 -0.00010 3.11027 D72 -0.01926 0.00001 -0.00071 0.00048 -0.00023 -0.01950 D73 2.90203 0.00009 -0.00333 0.00589 0.00256 2.90459 D74 -0.23930 0.00010 -0.00327 0.00606 0.00280 -0.23651 D75 -0.25211 0.00010 -0.00307 0.00576 0.00269 -0.24942 D76 2.88974 0.00012 -0.00301 0.00594 0.00293 2.89267 D77 3.13426 0.00003 -0.00034 0.00055 0.00021 3.13447 D78 -0.02203 -0.00001 -0.00073 -0.00014 -0.00088 -0.02291 D79 -0.00760 0.00001 -0.00040 0.00038 -0.00003 -0.00762 D80 3.11930 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-0.00034 -0.00048 -3.13338 D99 3.13840 0.00002 0.00009 0.00034 0.00043 3.13883 D100 0.00475 0.00000 -0.00011 0.00020 0.00009 0.00484 D101 3.13050 0.00003 0.00005 0.00157 0.00162 3.13212 D102 -0.00782 -0.00004 -0.00040 -0.00034 -0.00073 -0.00856 D103 0.00128 -0.00008 -0.00090 -0.00187 -0.00277 -0.00149 D104 -3.13704 -0.00015 -0.00135 -0.00378 -0.00512 3.14102 D105 0.03275 0.00004 0.00084 -0.00067 0.00017 0.03292 D106 -3.13105 -0.00001 -0.00035 -0.00089 -0.00124 -3.13229 D107 -3.12142 0.00015 0.00180 0.00282 0.00462 -3.11680 D108 -0.00204 0.00010 0.00061 0.00260 0.00321 0.00117 D109 3.13977 0.00005 0.00038 0.00106 0.00144 3.14121 D110 -0.00203 0.00001 0.00064 -0.00016 0.00048 -0.00155 D111 -0.00511 0.00012 0.00084 0.00297 0.00381 -0.00130 D112 3.13627 0.00008 0.00109 0.00175 0.00285 3.13912 D113 -3.13848 0.00001 0.00022 0.00037 0.00059 -3.13789 D114 0.00131 -0.00007 -0.00018 -0.00165 -0.00183 -0.00052 D115 0.00332 0.00005 -0.00003 0.00159 0.00156 0.00488 D116 -3.14007 -0.00003 -0.00044 -0.00043 -0.00086 -3.14094 D117 -0.00388 -0.00004 -0.00027 -0.00091 -0.00119 -0.00506 D118 3.13625 -0.00009 -0.00054 -0.00206 -0.00260 3.13365 D119 3.13954 0.00004 0.00014 0.00113 0.00127 3.14081 D120 -0.00352 -0.00000 -0.00013 -0.00002 -0.00015 -0.00367 D121 3.12295 -0.00008 -0.00119 -0.00142 -0.00261 3.12034 D122 0.00340 -0.00004 -0.00003 -0.00121 -0.00123 0.00217 D123 -0.01721 -0.00004 -0.00093 -0.00030 -0.00122 -0.01843 D124 -3.13676 0.00001 0.00024 -0.00008 0.00015 -3.13660 Item Value Threshold Converged? Maximum Force 0.002138 0.000002 NO RMS Force 0.000441 0.000001 NO Maximum Displacement 0.127950 0.000006 NO RMS Displacement 0.026040 0.000004 NO Predicted change in Energy=-8.558383D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.910283 8.067674 6.693825 2 9 0 -1.689654 11.044415 3.040441 3 9 0 2.311237 9.165970 -0.079612 4 8 0 1.180260 8.321546 4.492183 5 7 0 1.077996 11.288328 4.987755 6 7 0 2.358541 11.076506 5.353998 7 7 0 2.166335 13.018855 4.214173 8 7 0 -0.474449 7.330162 6.511200 9 7 0 3.581177 4.028507 12.033570 10 6 0 2.966842 12.141361 4.868805 11 6 0 0.984066 12.441535 4.307569 12 6 0 0.042863 10.315648 5.242906 13 6 0 0.063039 9.136657 4.239831 14 6 0 -1.256773 8.318876 4.393739 15 6 0 -1.260904 7.093774 3.478630 16 6 0 -1.426146 7.887778 5.820224 17 6 0 -2.176936 7.341562 8.059547 18 6 0 -0.876053 7.018504 7.790238 19 6 0 2.821532 4.535449 11.319019 20 6 0 0.071935 6.383591 8.710513 21 6 0 -0.192343 6.306058 10.082038 22 6 0 0.702856 5.698491 10.940781 23 6 0 1.891126 5.160110 10.435848 24 6 0 2.169662 5.236540 9.068233 25 6 0 1.264282 5.843632 8.218222 26 6 0 0.192241 9.633745 2.812706 27 6 0 1.216723 9.171928 1.992502 28 6 0 1.311063 9.628428 0.691174 29 6 0 0.419511 10.537489 0.153259 30 6 0 -0.604374 11.008436 0.963266 31 6 0 -0.696035 10.550191 2.262334 32 1 0 4.025621 12.292971 4.998490 33 1 0 0.048710 12.811395 3.921892 34 1 0 0.995959 7.859916 5.328503 35 1 0 -2.085006 8.974448 4.127041 36 1 0 -2.737527 7.180522 8.964014 37 1 0 -1.097580 6.736117 10.486055 38 1 0 0.492435 5.644929 11.998826 39 1 0 3.087414 4.819489 8.680056 40 1 0 1.471765 5.898200 7.160006 41 1 0 1.930600 8.460426 2.375414 42 1 0 0.527790 10.868668 -0.868610 43 1 0 -1.326793 11.724917 0.601746 44 1 0 -0.911158 10.833827 5.211430 45 1 0 0.193555 9.921806 6.244842 46 1 0 -0.409927 6.455347 3.708653 47 1 0 -2.175964 6.521303 3.617623 48 1 0 -1.198587 7.396988 2.435062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.868072 0.000000 3 F 8.622643 5.410214 0.000000 4 O 4.652335 4.214022 4.784713 0.000000 5 N 5.402745 3.392848 5.630587 3.009626 0.000000 6 N 6.213591 4.662774 5.759905 3.117832 1.348628 7 N 7.512318 4.488286 5.770816 4.807739 2.185780 8 N 2.551581 5.226716 7.387086 2.792370 4.516420 9 N 9.325599 12.565070 13.218754 9.003726 10.421824 10 C 7.380124 5.121442 5.811162 4.233759 2.075946 11 C 6.323831 3.272054 5.633655 4.128788 1.342149 12 C 3.984925 2.895439 5.898854 2.415306 1.443159 13 C 4.000682 2.854822 4.869584 1.405799 2.493837 14 C 2.843869 3.073657 5.784387 2.439022 3.823827 15 C 3.742513 3.997924 5.451172 2.914446 5.034104 16 C 1.731532 4.214378 7.099991 2.957228 4.304355 17 C 1.711793 6.256196 9.471963 4.995720 5.967198 18 C 2.537907 6.279369 8.758137 4.099207 5.468420 19 C 8.168399 11.456539 12.313850 7.977091 9.419458 20 C 3.974518 7.548257 9.488014 4.772668 6.239193 21 C 4.687268 8.618472 10.849246 6.098582 7.237990 22 C 6.058419 9.834550 11.664449 6.978019 8.174688 23 C 6.746125 10.106388 11.260476 6.769576 8.240022 24 C 6.281638 9.217375 9.957084 5.606817 7.380120 25 C 4.969622 7.910960 8.999339 4.475542 6.333667 26 C 5.209733 2.362918 3.615863 2.349190 2.872811 27 C 6.352479 3.612674 2.343428 2.640622 3.670141 28 C 7.502502 4.065511 1.344740 4.021533 4.611963 29 C 7.743804 3.611284 2.348174 4.931065 4.936569 30 C 6.841389 2.343882 3.603202 4.780958 4.370953 31 C 5.541110 1.355355 4.055178 3.668729 3.334660 32 H 8.296630 6.169053 6.205189 4.911685 3.114148 33 H 6.240364 2.630796 5.866872 4.665231 2.124906 34 H 4.143187 4.752765 5.716943 0.972882 3.446281 35 H 2.844592 2.371026 6.087656 3.349861 4.012412 36 H 2.443490 7.149575 10.546052 6.053781 6.873349 37 H 4.409075 8.622595 11.364750 6.605197 7.462376 38 H 6.752127 10.684971 12.711980 7.999191 9.019199 39 H 7.104097 9.663092 9.809492 5.782725 7.714709 40 H 4.911852 7.310876 7.987184 3.615917 5.824707 41 H 6.499006 4.497277 2.582602 2.250114 3.943133 42 H 8.766774 4.497625 2.588895 5.970900 5.897106 43 H 7.279855 2.557731 4.499746 5.744889 5.021026 44 H 3.720968 2.315944 6.415661 3.347074 2.052641 45 H 3.643241 3.882643 6.712272 2.570259 2.056669 46 H 4.214573 4.810795 5.394735 2.573968 5.216102 47 H 3.520441 4.585649 6.387392 3.907680 5.932120 48 H 4.638619 3.729793 4.666021 3.278028 5.180889 6 7 8 9 10 6 N 0.000000 7 N 2.260279 0.000000 8 N 4.837360 6.679169 0.000000 9 N 9.787022 11.998796 7.605629 0.000000 10 C 1.318847 1.356227 6.139022 10.841110 0.000000 11 C 2.201704 1.319007 5.754077 11.713886 2.082424 12 C 2.440002 3.588140 3.284709 9.907619 3.467395 13 C 3.205264 4.415425 2.951514 9.960565 4.225628 14 C 4.647270 5.817191 2.464391 10.008997 5.716293 15 C 5.699083 6.884299 3.141794 10.297019 6.729381 16 C 4.970836 6.466318 1.301580 8.864137 6.188417 17 C 6.468412 8.116807 2.301298 7.741128 7.725112 18 C 5.732821 7.618961 1.376355 6.841991 7.038911 19 C 8.864607 11.084958 6.464444 1.159583 9.973779 20 C 6.206304 8.284342 2.455914 5.376235 7.502741 21 C 7.184605 9.222627 3.725488 4.820287 8.438543 22 C 7.929470 10.048719 4.865140 3.502537 9.138113 23 C 7.813286 10.027206 5.070300 2.586409 8.993721 24 C 6.923613 9.172041 4.232374 3.499277 8.120791 25 C 6.064994 8.266192 2.854274 4.818668 7.333396 26 C 3.637661 4.161745 4.407928 11.310522 4.267797 27 C 4.028749 4.542734 5.164377 11.526858 4.489272 28 C 4.993603 4.963669 6.507134 12.851555 5.148693 29 C 5.576563 5.069477 7.177013 13.910598 5.594433 30 C 5.297360 4.720912 6.657789 13.740083 5.412055 31 C 4.377879 4.254073 5.335780 12.502158 4.768877 32 H 2.094118 2.144529 6.867926 10.862377 1.077412 33 H 3.224296 2.147743 6.084581 12.466626 3.140236 34 H 3.493384 5.406123 1.959978 8.143768 4.735660 35 H 5.066476 5.868451 3.313877 10.912431 6.008387 36 H 7.360762 8.983039 3.340690 7.699571 8.597702 37 H 7.557894 9.458459 4.067020 5.622875 8.791455 38 H 8.782831 10.852536 5.821419 3.486309 9.958088 39 H 7.123495 9.382009 4.867678 3.480734 8.255300 40 H 5.555438 7.737189 2.501842 5.630008 6.816298 41 H 3.987352 4.920964 4.915942 10.753896 4.565094 42 H 6.489660 5.756980 8.245429 14.919021 6.362912 43 H 6.048638 5.189012 7.413637 14.629063 6.067662 44 H 3.281790 3.903822 3.762418 10.631794 4.106814 45 H 2.610383 4.196092 2.689572 8.928399 3.809334 46 H 5.632644 7.069109 2.936618 9.545821 6.714110 47 H 6.657823 7.837704 3.452852 10.496993 7.720036 48 H 5.891706 6.789207 4.140500 11.239402 6.766313 11 12 13 14 15 11 C 0.000000 12 C 2.506016 0.000000 13 C 3.431487 1.548092 0.000000 14 C 4.693091 2.529276 1.560242 0.000000 15 C 5.858804 3.897814 2.550612 1.529155 0.000000 16 C 5.369725 2.895831 2.504997 1.499796 2.478065 17 C 7.076652 4.658987 4.778084 3.903843 4.678174 18 C 6.708077 4.266669 4.239558 3.656790 4.329403 19 C 10.725806 8.834639 8.882303 8.882926 9.202337 20 C 7.544309 5.242730 5.250376 4.913789 5.445495 21 C 8.507204 6.288826 6.496837 6.127086 6.735526 22 C 9.462940 7.363390 7.558643 7.319174 7.841356 23 C 9.560216 7.547338 7.585873 7.509604 7.878911 24 C 8.716738 6.704755 6.554558 6.564460 6.816286 25 C 7.674898 5.508475 5.302320 5.206651 5.513905 26 C 3.278000 2.528473 1.516732 2.515589 3.001090 27 C 4.012978 3.640215 2.526404 3.551312 3.558924 28 C 4.593345 4.774816 3.793728 4.692302 4.561733 29 C 4.604607 5.108383 4.334682 5.070882 5.073565 30 C 3.970048 4.383400 3.832085 4.407665 4.699220 31 C 3.253138 3.079739 2.546520 3.136253 3.707462 32 H 3.122579 4.453303 5.122494 6.637985 7.568948 33 H 1.077234 2.823803 3.688494 4.702091 5.882411 34 H 4.694005 2.635591 1.919795 2.481779 3.017024 35 H 4.633842 2.751690 2.157111 1.089437 2.153256 36 H 7.950535 5.604126 5.829883 4.937195 5.681318 37 H 8.663645 6.450137 6.791535 6.296568 7.018446 38 H 10.275748 8.225581 8.519304 8.249064 8.818565 39 H 9.035392 7.161778 6.892052 7.034925 7.150879 40 H 7.154683 5.023035 4.582525 4.577862 4.738080 41 H 4.525305 3.902296 2.724174 3.775317 3.642873 42 H 5.429081 6.155616 5.414058 6.113790 6.028910 43 H 4.425690 5.040076 4.676151 5.097571 5.452366 44 H 2.644535 1.086120 2.184823 2.667030 4.136776 45 H 3.275206 1.087059 2.157212 2.845948 4.214872 46 H 6.175465 4.178621 2.774034 2.158524 1.088421 47 H 6.746182 4.686341 3.498621 2.162992 1.088290 48 H 5.806696 4.236008 2.806303 2.165567 1.088512 16 17 18 19 20 16 C 0.000000 17 C 2.424172 0.000000 18 C 2.222430 1.367184 0.000000 19 C 7.714767 6.594173 5.682428 0.000000 20 C 3.586168 2.529602 1.465845 4.216659 0.000000 21 C 4.710326 3.016844 2.495473 3.707913 1.398905 22 C 5.962025 4.392539 3.763152 2.446328 2.416923 23 C 6.304638 5.191789 4.255604 1.426831 2.789829 24 C 5.523447 4.933709 3.753005 2.445915 2.417467 25 C 4.143348 3.756455 2.478815 3.708276 1.398426 26 C 3.835719 6.196486 5.723334 10.259783 6.735139 27 C 4.825479 7.188616 6.529218 10.538323 7.363222 28 C 6.068717 8.466925 7.873493 11.881542 8.739234 29 C 6.522415 8.914307 8.507948 12.902262 9.518522 30 C 5.831282 8.141015 7.912074 12.683770 9.048007 31 C 4.503341 6.789407 6.562236 11.426895 7.715526 32 H 7.057105 8.506365 7.722711 10.078595 8.020694 33 H 5.479130 7.210601 7.026868 11.441036 8.015491 34 H 2.471672 4.218360 3.205081 7.090210 3.804123 35 H 2.117030 4.259034 4.325077 9.772583 5.689741 36 H 3.478987 1.076223 2.206601 6.591328 2.931286 37 H 4.817080 2.723878 2.719604 4.571238 2.155131 38 H 6.847368 5.051933 4.633755 2.667916 3.396387 39 H 6.161597 5.870202 4.619147 2.667489 3.397125 40 H 3.761825 4.025604 2.676662 4.579994 2.144575 41 H 4.843799 7.101625 6.267117 9.807511 6.921081 42 H 7.579186 9.973365 9.579675 13.925128 10.586941 43 H 6.478118 8.692258 8.603947 13.555699 9.810113 44 H 3.052056 4.680799 4.605233 9.534421 5.745838 45 H 2.634578 3.945889 3.458536 7.852794 4.314312 46 H 2.746505 4.778909 4.146535 8.487991 5.025529 47 H 2.698320 4.517025 4.398601 9.393086 5.568621 48 H 3.428116 5.709210 5.378214 10.162404 6.482475 21 22 23 24 25 21 C 0.000000 22 C 1.381288 0.000000 23 C 2.404001 1.398856 0.000000 24 C 2.784014 2.423088 1.397783 0.000000 25 C 2.410270 2.783629 2.403748 1.382314 0.000000 26 C 8.004036 9.045029 9.000662 7.897925 6.688336 27 C 8.697084 9.612519 9.372278 8.152382 7.059703 28 C 10.074061 10.994034 10.735969 9.497420 8.425160 29 C 10.810181 11.826530 11.696730 10.518547 9.369608 30 C 10.268113 11.377837 11.408780 10.329596 9.099531 31 C 8.911461 10.040485 10.126832 9.097657 7.840098 32 H 8.914977 9.478332 9.219471 8.354676 7.719174 33 H 8.962417 10.014296 10.216080 9.400090 8.275614 34 H 5.140295 6.021240 5.845961 4.716488 3.533819 35 H 6.794444 8.057985 8.376148 7.515951 6.144713 36 H 2.914211 4.235594 5.260494 5.279245 4.284618 37 H 1.080572 2.127208 3.379155 3.864430 3.393816 38 H 2.140114 1.080095 2.152739 3.401213 3.863702 39 H 3.864227 3.401418 2.151729 1.080224 2.141489 40 H 3.387311 3.863336 3.384049 2.136863 1.079745 41 H 8.278904 9.083015 8.710008 7.432658 6.436614 42 H 11.884978 12.892753 12.737233 11.539387 10.409799 43 H 10.978477 12.138078 12.254031 11.225223 9.965635 44 H 6.688813 7.861437 8.205999 7.462976 6.218954 45 H 5.286456 6.336215 6.566584 5.816205 4.655339 46 H 6.378845 7.356275 7.226869 6.071644 4.849060 47 H 6.765334 7.911590 8.054953 7.088316 5.784465 48 H 7.789666 8.879619 8.863551 7.746715 6.474842 26 27 28 29 30 26 C 0.000000 27 C 1.391249 0.000000 28 C 2.398477 1.382298 0.000000 29 C 2.817989 2.425514 1.382248 0.000000 30 C 2.438196 2.783610 2.376417 1.387891 0.000000 31 C 1.389898 2.372985 2.710468 2.385959 1.380568 32 H 5.152081 5.163988 5.746441 6.289834 6.274545 33 H 3.368731 4.281648 4.707691 4.417095 3.525712 34 H 3.181457 3.591520 4.973102 5.855325 5.615117 35 H 2.710720 3.936580 4.875055 4.950418 4.042134 36 H 7.241577 8.258558 9.530122 9.943114 9.122239 37 H 8.303021 9.133981 10.493175 11.113895 10.448898 38 H 10.019260 10.634417 12.016714 12.816392 12.318838 39 H 8.123108 8.195522 9.492289 10.607520 10.558466 40 H 5.872861 6.122535 7.469017 8.469046 8.296050 41 H 2.142381 1.078183 2.141196 3.396403 3.861685 42 H 3.897399 3.396986 2.141176 1.079639 2.158032 43 H 3.401295 3.862826 3.370689 2.158866 1.079782 44 H 2.900269 4.201343 5.179187 5.238663 4.262805 45 H 3.444204 4.437520 5.672577 6.126786 5.450918 46 H 3.356716 3.601524 4.704831 5.476556 5.320299 47 H 3.992942 4.601864 5.511596 5.904917 5.445169 48 H 2.660846 3.029851 3.784021 4.205664 3.944848 31 32 33 34 35 31 C 0.000000 32 H 5.728688 0.000000 33 H 2.902038 4.152547 0.000000 34 H 4.416086 5.379567 5.233830 0.000000 35 H 2.808796 7.007980 4.395110 3.489704 0.000000 36 H 7.773987 9.359631 8.055610 5.255230 5.200026 37 H 9.074028 9.340192 9.017274 5.678571 6.813383 38 H 10.966920 10.280300 10.807034 7.046482 8.927144 39 H 9.399074 8.383740 9.784907 4.985107 8.046587 40 H 7.094193 7.217162 7.765483 2.725642 5.595784 41 H 3.358440 5.094904 4.986385 3.155139 4.411066 42 H 3.376682 6.977558 5.191590 6.904779 5.947377 43 H 2.129645 6.949991 3.754439 6.532659 4.535159 44 H 2.970504 5.152303 2.548535 3.534820 2.451757 45 H 4.128754 4.675527 3.710365 2.394769 3.251832 46 H 4.352177 7.444166 6.376140 2.563833 3.053981 47 H 4.500993 8.583624 6.678848 3.844488 2.507130 48 H 3.197668 7.604878 5.751714 3.660920 2.477279 36 37 38 39 40 36 H 0.000000 37 H 2.281124 0.000000 38 H 4.690499 2.450983 0.000000 39 H 6.291666 4.944621 4.292960 0.000000 40 H 4.755727 4.285585 4.943421 2.466676 0.000000 41 H 8.175526 8.827548 10.129432 7.371780 5.446820 42 H 10.997509 12.192137 13.887390 11.589705 9.489748 43 H 9.621290 11.074305 13.044895 11.507791 9.208329 44 H 5.546544 6.681890 8.658145 8.012004 5.816845 45 H 4.847657 5.459261 7.175607 6.351246 4.319809 46 H 5.793308 6.817981 8.378424 6.294622 3.970266 47 H 5.416071 6.955890 8.839284 7.498503 5.122759 48 H 6.711364 8.078703 9.868883 8.000829 5.630474 41 42 43 44 45 41 H 0.000000 42 H 4.276821 0.000000 43 H 4.940993 2.516860 0.000000 44 H 4.663863 6.248093 4.713383 0.000000 45 H 4.486138 7.183973 6.116143 1.766385 0.000000 46 H 3.357966 6.427134 6.185619 4.656249 4.337370 47 H 4.708200 6.807066 6.074060 4.768419 4.907170 48 H 3.305491 5.093838 4.701963 4.427494 4.777781 46 47 48 46 H 0.000000 47 H 1.769611 0.000000 48 H 1.769380 1.766505 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2386071 0.0704170 0.0657452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.1607324524 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.1208950689 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= -0.001654 -0.000175 0.002863 Rot= 1.000000 0.000079 -0.000133 -0.000053 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 3.55D-15 for 1466. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2103 334. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3261. Iteration 1 A^-1*A deviation from orthogonality is 1.58D-15 for 3145 2682. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55963001 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 0.000013310 -0.000070480 -0.000135501 2 9 -0.000526913 -0.000061534 0.000069470 3 9 -0.000423839 0.000192655 0.000250426 4 8 -0.000546125 0.000063366 0.000212642 5 7 -0.000637283 -0.000845735 0.000217702 6 7 -0.000076300 0.000350595 -0.000295839 7 7 -0.000200220 -0.000571856 0.000292340 8 7 -0.000199715 -0.000130726 -0.000068999 9 7 -0.000404401 0.000142309 -0.000152018 10 6 0.000560422 0.000290511 -0.000083863 11 6 0.000084467 0.000438178 -0.000024455 12 6 0.000387011 0.000211144 -0.000040501 13 6 0.000360811 -0.000090376 0.000128124 14 6 0.000349840 0.000027439 0.000086650 15 6 -0.000067406 -0.000020626 0.000056426 16 6 -0.000109481 0.000111457 -0.000012257 17 6 0.000084800 0.000170680 0.000155397 18 6 0.000074151 -0.000120036 -0.000042959 19 6 0.000656013 -0.000215021 0.000168476 20 6 0.000070356 -0.000007019 0.000018297 21 6 0.000165309 -0.000150045 -0.000177373 22 6 -0.000018486 0.000070113 -0.000377814 23 6 -0.000084481 -0.000048966 0.000147170 24 6 -0.000318990 0.000121988 0.000142661 25 6 -0.000072679 0.000097976 0.000100863 26 6 0.000041344 0.000053137 -0.000183269 27 6 -0.000113612 -0.000144709 0.000059282 28 6 0.000382932 -0.000124064 -0.000385158 29 6 0.000063262 -0.000082547 0.000029499 30 6 -0.000000601 -0.000064832 0.000108381 31 6 0.000302182 0.000077119 -0.000208918 32 1 0.000045350 0.000018569 0.000014047 33 1 0.000051956 0.000010085 -0.000038710 34 1 0.000110288 0.000096615 -0.000145762 35 1 -0.000117421 0.000222030 -0.000131198 36 1 0.000012594 0.000039047 -0.000015149 37 1 -0.000058636 0.000018103 0.000017605 38 1 0.000086657 -0.000048675 0.000038940 39 1 0.000035280 -0.000021990 0.000070350 40 1 -0.000036507 0.000017589 -0.000026496 41 1 -0.000008525 0.000096532 0.000085688 42 1 0.000057922 -0.000020239 0.000020781 43 1 -0.000029762 0.000027925 0.000023396 44 1 -0.000019474 -0.000013721 -0.000116529 45 1 0.000024225 -0.000109803 0.000115450 46 1 0.000026021 0.000079033 -0.000006758 47 1 -0.000028616 -0.000075301 0.000014270 48 1 0.000052971 -0.000005892 0.000025196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000845735 RMS 0.000203588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000524621 RMS 0.000126022 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= -8.51D-05 DEPred=-8.56D-05 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 6.36D-02 DXNew= 4.2426D-01 1.9081D-01 Trust test= 9.94D-01 RLast= 6.36D-02 DXMaxT set to 2.52D-01 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00233 0.00380 0.00537 0.00731 0.00796 Eigenvalues --- 0.01152 0.01220 0.01369 0.01545 0.01710 Eigenvalues --- 0.01738 0.01746 0.01843 0.01846 0.01903 Eigenvalues --- 0.02094 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 0.02388 0.02483 Eigenvalues --- 0.02520 0.02573 0.02672 0.04328 0.04605 Eigenvalues --- 0.05048 0.05340 0.05427 0.05630 0.05686 Eigenvalues --- 0.05907 0.07065 0.07460 0.09605 0.12690 Eigenvalues --- 0.15600 0.15859 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16012 0.16058 0.16468 Eigenvalues --- 0.17332 0.18911 0.20685 0.21987 0.22272 Eigenvalues --- 0.22396 0.22826 0.23402 0.23517 0.23620 Eigenvalues --- 0.23761 0.24394 0.24542 0.24879 0.24956 Eigenvalues --- 0.24995 0.24998 0.24999 0.25000 0.25102 Eigenvalues --- 0.26444 0.27796 0.29509 0.29616 0.30188 Eigenvalues --- 0.31082 0.33033 0.33616 0.34677 0.34961 Eigenvalues --- 0.34985 0.35044 0.35086 0.35356 0.35827 Eigenvalues --- 0.35950 0.35954 0.35994 0.36004 0.36039 Eigenvalues --- 0.36198 0.36219 0.36298 0.36465 0.36517 Eigenvalues --- 0.38401 0.39478 0.41251 0.42163 0.42924 Eigenvalues --- 0.43577 0.43846 0.44530 0.46070 0.46130 Eigenvalues --- 0.47191 0.47310 0.47479 0.47830 0.47937 Eigenvalues --- 0.48419 0.48860 0.48937 0.49867 0.52492 Eigenvalues --- 0.52864 0.53657 0.54507 0.56512 0.60200 Eigenvalues --- 0.64056 0.66042 1.28430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-6.03057687D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.79654 0.32394 -0.14908 -0.15721 0.18581 Iteration 1 RMS(Cart)= 0.02192546 RMS(Int)= 0.00011238 Iteration 2 RMS(Cart)= 0.00019534 RMS(Int)= 0.00000142 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000142 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27212 -0.00009 0.00024 -0.00103 -0.00079 3.27133 R2 3.23482 0.00015 0.00044 0.00033 0.00077 3.23559 R3 2.56125 0.00040 0.00054 0.00048 0.00102 2.56227 R4 2.54119 -0.00052 -0.00090 -0.00016 -0.00106 2.54013 R5 2.65658 -0.00043 -0.00082 -0.00014 -0.00095 2.65562 R6 1.83848 -0.00019 -0.00048 0.00001 -0.00047 1.83801 R7 2.54854 0.00022 -0.00057 0.00021 -0.00036 2.54817 R8 2.53629 0.00021 0.00094 -0.00000 0.00093 2.53723 R9 2.72718 -0.00036 -0.00097 -0.00023 -0.00120 2.72598 R10 2.49226 0.00008 -0.00012 0.00024 0.00012 2.49238 R11 2.56290 -0.00024 0.00002 -0.00063 -0.00061 2.56228 R12 2.49256 -0.00010 -0.00129 0.00017 -0.00112 2.49144 R13 2.45963 -0.00011 -0.00006 -0.00012 -0.00018 2.45945 R14 2.60093 -0.00011 -0.00002 -0.00044 -0.00046 2.60048 R15 2.19129 -0.00042 -0.00020 -0.00028 -0.00049 2.19081 R16 2.03601 0.00005 -0.00023 0.00008 -0.00015 2.03586 R17 2.03568 -0.00002 0.00006 -0.00006 0.00001 2.03568 R18 2.92547 -0.00014 0.00027 -0.00077 -0.00050 2.92497 R19 2.05247 0.00002 0.00031 0.00009 0.00040 2.05287 R20 2.05424 0.00015 -0.00003 0.00062 0.00059 2.05483 R21 2.94843 -0.00024 0.00131 -0.00323 -0.00192 2.94651 R22 2.86621 0.00008 -0.00065 0.00025 -0.00039 2.86581 R23 2.88968 -0.00003 0.00003 -0.00005 -0.00002 2.88967 R24 2.83420 -0.00012 0.00052 -0.00167 -0.00115 2.83305 R25 2.05874 0.00025 0.00024 0.00055 0.00079 2.05953 R26 2.05682 -0.00002 -0.00015 0.00006 -0.00009 2.05673 R27 2.05657 0.00006 0.00018 0.00025 0.00043 2.05700 R28 2.05699 -0.00002 -0.00001 -0.00018 -0.00019 2.05680 R29 2.58360 0.00004 -0.00015 0.00040 0.00025 2.58386 R30 2.03377 -0.00003 -0.00010 -0.00011 -0.00021 2.03356 R31 2.77005 0.00001 0.00016 0.00009 0.00025 2.77030 R32 2.69632 0.00021 0.00035 0.00057 0.00092 2.69724 R33 2.64355 -0.00019 -0.00033 -0.00043 -0.00076 2.64279 R34 2.64264 -0.00021 -0.00039 -0.00063 -0.00102 2.64162 R35 2.61026 -0.00003 0.00008 0.00010 0.00018 2.61044 R36 2.04198 0.00006 0.00015 0.00011 0.00026 2.04224 R37 2.64345 -0.00018 -0.00037 -0.00059 -0.00096 2.64249 R38 2.04108 0.00002 0.00002 0.00001 0.00003 2.04111 R39 2.64143 -0.00019 -0.00031 -0.00044 -0.00075 2.64068 R40 2.61219 0.00003 0.00014 0.00024 0.00038 2.61257 R41 2.04133 0.00001 -0.00001 -0.00005 -0.00007 2.04126 R42 2.04042 0.00002 0.00002 0.00005 0.00006 2.04049 R43 2.62908 -0.00011 -0.00027 -0.00032 -0.00059 2.62849 R44 2.62653 0.00011 -0.00018 0.00047 0.00029 2.62681 R45 2.61217 0.00004 0.00002 -0.00012 -0.00010 2.61206 R46 2.03747 -0.00004 0.00005 -0.00010 -0.00004 2.03743 R47 2.61207 -0.00013 0.00005 -0.00051 -0.00046 2.61161 R48 2.62273 0.00008 0.00000 0.00031 0.00031 2.62304 R49 2.04022 -0.00002 -0.00003 -0.00010 -0.00013 2.04009 R50 2.60890 -0.00010 -0.00017 -0.00019 -0.00036 2.60854 R51 2.04049 0.00003 0.00004 0.00007 0.00012 2.04061 A1 1.56205 -0.00003 0.00014 -0.00068 -0.00053 1.56152 A2 1.85343 0.00011 0.00099 0.00078 0.00176 1.85519 A3 1.91669 -0.00037 0.00076 -0.00059 0.00017 1.91686 A4 2.12608 0.00023 -0.00111 0.00109 -0.00002 2.12607 A5 2.23765 0.00015 0.00037 -0.00048 -0.00011 2.23754 A6 1.78363 0.00041 -0.00183 0.00081 -0.00102 1.78261 A7 1.78410 0.00043 -0.00122 0.00075 -0.00047 1.78363 A8 1.95735 0.00014 0.00084 -0.00024 0.00061 1.95796 A9 2.01279 -0.00043 0.00205 -0.00087 0.00118 2.01396 A10 2.12069 0.00022 -0.00107 0.00040 -0.00067 2.12002 A11 2.14968 0.00021 -0.00098 0.00047 -0.00051 2.14917 A12 1.92755 -0.00004 0.00024 -0.00010 0.00014 1.92769 A13 2.13793 0.00006 0.00012 0.00086 0.00098 2.13891 A14 2.21761 -0.00003 -0.00036 -0.00074 -0.00110 2.21652 A15 1.97077 0.00013 0.00060 0.00098 0.00158 1.97235 A16 1.87900 -0.00002 -0.00016 -0.00047 -0.00063 1.87837 A17 1.88359 -0.00001 -0.00059 0.00068 0.00009 1.88368 A18 1.93479 -0.00005 -0.00068 0.00001 -0.00066 1.93413 A19 1.89598 -0.00012 0.00025 -0.00166 -0.00141 1.89456 A20 1.89793 0.00007 0.00060 0.00048 0.00108 1.89900 A21 1.91306 -0.00018 0.00128 -0.00231 -0.00103 1.91204 A22 1.92906 0.00008 0.00211 -0.00361 -0.00150 1.92755 A23 1.86631 0.00006 -0.00173 0.00236 0.00063 1.86694 A24 1.90100 -0.00001 0.00140 -0.00151 -0.00011 1.90088 A25 1.94033 0.00025 -0.00100 0.00334 0.00234 1.94267 A26 1.91416 -0.00020 -0.00209 0.00174 -0.00034 1.91381 A27 1.94247 0.00007 -0.00020 0.00039 0.00019 1.94266 A28 1.91772 -0.00004 0.00406 -0.00647 -0.00241 1.91531 A29 1.87920 -0.00007 -0.00191 0.00177 -0.00014 1.87906 A30 1.91622 -0.00008 -0.00018 -0.00127 -0.00146 1.91477 A31 1.91086 0.00004 -0.00074 0.00248 0.00174 1.91260 A32 1.89647 0.00008 -0.00110 0.00327 0.00217 1.89864 A33 1.91915 -0.00010 -0.00039 -0.00048 -0.00087 1.91828 A34 1.92546 0.00008 0.00073 0.00054 0.00127 1.92673 A35 1.92880 0.00000 -0.00037 0.00005 -0.00032 1.92849 A36 1.89848 0.00002 0.00020 -0.00019 0.00001 1.89849 A37 1.89784 -0.00000 -0.00042 -0.00034 -0.00075 1.89709 A38 1.89348 0.00001 0.00024 0.00041 0.00065 1.89413 A39 1.98601 -0.00001 -0.00063 0.00097 0.00034 1.98635 A40 2.14933 0.00028 -0.00110 0.00294 0.00184 2.15117 A41 2.14777 -0.00027 0.00168 -0.00383 -0.00215 2.14562 A42 1.92912 -0.00001 0.00009 0.00046 0.00056 1.92968 A43 2.10694 -0.00001 0.00033 -0.00076 -0.00043 2.10651 A44 2.24697 0.00002 -0.00046 0.00033 -0.00012 2.24685 A45 1.99017 -0.00009 -0.00044 -0.00050 -0.00095 1.98922 A46 2.08610 -0.00005 0.00027 -0.00027 0.00000 2.08610 A47 2.20686 0.00014 0.00017 0.00079 0.00096 2.20782 A48 2.11455 0.00010 0.00022 0.00055 0.00077 2.11532 A49 2.09168 0.00002 0.00016 0.00006 0.00022 2.09190 A50 2.07695 -0.00011 -0.00037 -0.00061 -0.00098 2.07597 A51 2.10769 0.00005 0.00020 0.00032 0.00052 2.10822 A52 2.09761 -0.00003 -0.00038 -0.00011 -0.00049 2.09712 A53 2.07778 -0.00002 0.00017 -0.00021 -0.00004 2.07774 A54 2.08910 0.00014 0.00039 0.00051 0.00089 2.08999 A55 2.09967 0.00004 0.00042 0.00032 0.00074 2.10041 A56 2.09439 -0.00017 -0.00080 -0.00083 -0.00164 2.09275 A57 2.09322 0.00016 0.00027 0.00061 0.00088 2.09410 A58 2.09395 0.00009 0.00050 0.00040 0.00090 2.09484 A59 2.09601 -0.00024 -0.00077 -0.00101 -0.00177 2.09424 A60 2.08880 0.00016 0.00056 0.00069 0.00125 2.09005 A61 2.09414 -0.00016 -0.00076 -0.00080 -0.00156 2.09258 A62 2.10024 0.00000 0.00019 0.00012 0.00031 2.10055 A63 2.10780 0.00001 -0.00001 0.00010 0.00009 2.10788 A64 2.08213 -0.00005 -0.00040 -0.00030 -0.00070 2.08143 A65 2.09323 0.00004 0.00041 0.00020 0.00062 2.09385 A66 2.10442 -0.00024 -0.00043 -0.00104 -0.00147 2.10294 A67 2.13441 0.00018 -0.00002 0.00075 0.00074 2.13514 A68 2.04433 0.00006 0.00044 0.00029 0.00073 2.04506 A69 2.08937 0.00001 -0.00011 -0.00011 -0.00022 2.08916 A70 2.09121 -0.00009 -0.00033 -0.00015 -0.00048 2.09073 A71 2.10260 0.00007 0.00043 0.00026 0.00070 2.10329 A72 2.06781 0.00009 0.00033 0.00002 0.00035 2.06816 A73 2.07470 -0.00005 -0.00004 -0.00021 -0.00025 2.07445 A74 2.14068 -0.00005 -0.00029 0.00019 -0.00010 2.14058 A75 2.06221 0.00005 0.00028 -0.00009 0.00019 2.06240 A76 2.10063 -0.00008 -0.00054 0.00003 -0.00051 2.10012 A77 2.12034 0.00004 0.00026 0.00006 0.00032 2.12066 A78 2.07775 0.00003 -0.00006 0.00022 0.00016 2.07791 A79 2.12154 0.00002 0.00030 -0.00006 0.00024 2.12179 A80 2.08388 -0.00005 -0.00024 -0.00015 -0.00040 2.08348 A81 2.07330 0.00016 0.00022 0.00067 0.00088 2.07419 A82 2.05765 -0.00005 0.00005 -0.00008 -0.00003 2.05762 A83 2.15200 -0.00010 -0.00026 -0.00049 -0.00075 2.15125 A84 3.14543 -0.00034 -0.00232 -0.00942 -0.01174 3.13369 A85 3.13966 0.00013 0.00291 0.00035 0.00326 3.14292 D1 -0.00099 0.00009 0.00228 -0.00160 0.00067 -0.00032 D2 3.12815 0.00008 -0.00269 0.00537 0.00269 3.13084 D3 0.00747 -0.00009 -0.00169 0.00034 -0.00134 0.00612 D4 -3.11696 -0.00004 -0.00000 -0.00119 -0.00120 -3.11816 D5 1.24248 -0.00013 -0.00866 0.00856 -0.00010 1.24238 D6 -0.85299 -0.00005 -0.01254 0.01417 0.00163 -0.85136 D7 -2.93559 0.00010 -0.01017 0.01268 0.00251 -2.93308 D8 0.00672 -0.00001 -0.00022 0.00050 0.00028 0.00699 D9 3.07450 0.00003 0.00006 0.00084 0.00091 3.07541 D10 -0.00852 0.00001 -0.00019 0.00007 -0.00013 -0.00865 D11 -3.13652 -0.00001 -0.00062 -0.00135 -0.00197 -3.13849 D12 -3.07028 -0.00003 -0.00043 -0.00039 -0.00082 -3.07110 D13 0.08490 -0.00004 -0.00085 -0.00181 -0.00266 0.08224 D14 -1.36320 0.00008 -0.00425 0.01184 0.00759 -1.35561 D15 2.77849 0.00007 -0.00367 0.01152 0.00785 2.78633 D16 0.73266 0.00001 -0.00397 0.01084 0.00687 0.73952 D17 1.68999 0.00010 -0.00391 0.01227 0.00836 1.69835 D18 -0.45151 0.00008 -0.00333 0.01194 0.00862 -0.44289 D19 -2.49734 0.00002 -0.00363 0.01127 0.00764 -2.48970 D20 -0.00300 0.00000 0.00057 -0.00093 -0.00035 -0.00335 D21 3.13069 -0.00001 0.00021 -0.00037 -0.00016 3.13053 D22 -0.00186 -0.00000 -0.00068 0.00097 0.00028 -0.00157 D23 -3.13540 0.00002 -0.00031 0.00040 0.00009 -3.13531 D24 0.00612 -0.00000 0.00049 -0.00058 -0.00009 0.00603 D25 3.13334 0.00001 0.00094 0.00094 0.00188 3.13523 D26 -0.00580 -0.00006 -0.00220 0.00239 0.00020 -0.00561 D27 -3.13496 -0.00005 0.00278 -0.00463 -0.00185 -3.13680 D28 0.01187 -0.00001 0.00086 -0.00215 -0.00129 0.01058 D29 -3.14066 0.00002 0.00069 -0.00039 0.00030 -3.14036 D30 1.24441 0.00001 -0.00337 -0.00158 -0.00495 1.23946 D31 -2.92626 -0.00000 0.00088 -0.00837 -0.00749 -2.93375 D32 -0.81516 -0.00010 -0.00143 -0.00508 -0.00651 -0.82168 D33 -2.92873 0.00005 -0.00365 -0.00149 -0.00514 -2.93387 D34 -0.81621 0.00003 0.00060 -0.00828 -0.00768 -0.82389 D35 1.29489 -0.00006 -0.00172 -0.00499 -0.00670 1.28819 D36 -0.84433 0.00003 -0.00317 -0.00193 -0.00510 -0.84943 D37 1.26819 0.00001 0.00108 -0.00872 -0.00764 1.26055 D38 -2.90390 -0.00009 -0.00123 -0.00543 -0.00666 -2.91056 D39 -0.98515 -0.00001 -0.00409 -0.00322 -0.00731 -0.99245 D40 1.14114 -0.00010 -0.00168 -0.00898 -0.01065 1.13049 D41 -3.07942 -0.00006 -0.00186 -0.00761 -0.00947 -3.08888 D42 -3.08785 0.00017 -0.00786 0.00282 -0.00504 -3.09289 D43 -0.96156 0.00008 -0.00545 -0.00294 -0.00839 -0.96995 D44 1.10107 0.00012 -0.00563 -0.00157 -0.00720 1.09387 D45 1.06829 -0.00001 -0.00621 -0.00143 -0.00764 1.06065 D46 -3.08861 -0.00010 -0.00380 -0.00719 -0.01099 -3.09960 D47 -1.02598 -0.00006 -0.00397 -0.00583 -0.00980 -1.03578 D48 0.09429 -0.00013 -0.00457 -0.01565 -0.02021 0.07408 D49 -3.05571 -0.00020 -0.00422 -0.01677 -0.02099 -3.07670 D50 2.18193 -0.00017 -0.00465 -0.01508 -0.01973 2.16220 D51 -0.96806 -0.00024 -0.00431 -0.01621 -0.02051 -0.98858 D52 -1.99791 -0.00016 -0.00492 -0.01367 -0.01859 -2.01650 D53 1.13528 -0.00022 -0.00458 -0.01480 -0.01937 1.11591 D54 1.02174 -0.00005 0.00196 -0.00676 -0.00480 1.01694 D55 3.11571 -0.00004 0.00242 -0.00696 -0.00454 3.11117 D56 -1.07355 0.00002 0.00296 -0.00607 -0.00311 -1.07666 D57 -1.10542 0.00001 -0.00291 0.00201 -0.00090 -1.10632 D58 0.98855 0.00001 -0.00245 0.00181 -0.00064 0.98791 D59 3.08248 0.00008 -0.00191 0.00270 0.00079 3.08327 D60 3.09716 -0.00006 -0.00100 -0.00274 -0.00374 3.09342 D61 -1.09205 -0.00006 -0.00054 -0.00294 -0.00348 -1.09553 D62 1.00187 0.00000 -0.00000 -0.00205 -0.00205 0.99982 D63 2.31686 -0.00006 -0.00496 -0.00193 -0.00689 2.30998 D64 -0.83832 -0.00007 -0.01039 0.00572 -0.00467 -0.84299 D65 -1.82446 -0.00005 -0.00264 -0.00654 -0.00918 -1.83365 D66 1.30354 -0.00006 -0.00808 0.00111 -0.00696 1.29657 D67 0.26495 -0.00000 -0.00432 -0.00229 -0.00661 0.25834 D68 -2.89024 -0.00001 -0.00976 0.00536 -0.00439 -2.89463 D69 -0.01240 0.00008 0.00086 0.00091 0.00177 -0.01063 D70 3.14102 0.00005 0.00105 -0.00099 0.00006 3.14108 D71 3.11027 0.00002 -0.00098 0.00258 0.00161 3.11188 D72 -0.01950 -0.00001 -0.00079 0.00069 -0.00010 -0.01960 D73 2.90459 0.00007 -0.00203 0.01072 0.00869 2.91328 D74 -0.23651 0.00008 -0.00227 0.01135 0.00908 -0.22743 D75 -0.24942 0.00010 -0.00223 0.01271 0.01048 -0.23894 D76 2.89267 0.00011 -0.00247 0.01334 0.01087 2.90354 D77 3.13447 0.00001 -0.00053 0.00144 0.00090 3.13537 D78 -0.02291 0.00001 -0.00106 0.00163 0.00058 -0.02233 D79 -0.00762 0.00001 -0.00030 0.00082 0.00052 -0.00710 D80 3.11819 0.00001 -0.00082 0.00101 0.00019 3.11838 D81 -3.13771 -0.00001 0.00060 -0.00129 -0.00069 -3.13840 D82 -0.00367 -0.00000 0.00045 -0.00073 -0.00029 -0.00396 D83 0.00437 -0.00001 0.00037 -0.00068 -0.00031 0.00406 D84 3.13841 -0.00000 0.00021 -0.00012 0.00009 3.13851 D85 0.00582 -0.00000 -0.00002 -0.00036 -0.00038 0.00544 D86 3.13896 -0.00001 -0.00016 -0.00032 -0.00048 3.13849 D87 -3.12017 0.00000 0.00051 -0.00056 -0.00005 -3.12022 D88 0.01298 -0.00000 0.00037 -0.00052 -0.00015 0.01283 D89 3.13785 -0.00000 0.00024 -0.00033 -0.00008 3.13776 D90 -0.00072 -0.00000 0.00027 -0.00023 0.00004 -0.00068 D91 0.00468 -0.00000 0.00037 -0.00037 -0.00000 0.00468 D92 -3.13389 -0.00000 0.00040 -0.00028 0.00013 -3.13376 D93 -3.14104 0.00000 -0.00017 0.00046 0.00029 -3.14075 D94 0.00391 -0.00000 -0.00030 0.00001 -0.00028 0.00363 D95 -0.00248 0.00000 -0.00020 0.00036 0.00016 -0.00232 D96 -3.14071 -0.00000 -0.00032 -0.00008 -0.00041 -3.14112 D97 0.00061 0.00000 -0.00012 0.00010 -0.00003 0.00058 D98 -3.13338 -0.00000 0.00004 -0.00046 -0.00042 -3.13381 D99 3.13883 0.00001 -0.00000 0.00054 0.00054 3.13937 D100 0.00484 0.00000 0.00016 -0.00002 0.00015 0.00498 D101 3.13212 0.00001 0.00035 0.00027 0.00062 3.13274 D102 -0.00856 -0.00007 -0.00111 -0.00149 -0.00260 -0.01115 D103 -0.00149 0.00007 0.00003 0.00133 0.00136 -0.00013 D104 3.14102 -0.00001 -0.00143 -0.00042 -0.00186 3.13916 D105 0.03292 -0.00018 -0.00057 -0.00511 -0.00567 0.02725 D106 -3.13229 0.00001 -0.00016 0.00038 0.00022 -3.13207 D107 -3.11680 -0.00024 -0.00024 -0.00620 -0.00644 -3.12324 D108 0.00117 -0.00005 0.00017 -0.00072 -0.00054 0.00063 D109 3.14121 -0.00003 0.00015 -0.00050 -0.00036 3.14086 D110 -0.00155 -0.00003 -0.00023 -0.00085 -0.00108 -0.00263 D111 -0.00130 0.00005 0.00163 0.00126 0.00289 0.00158 D112 3.13912 0.00004 0.00125 0.00091 0.00216 3.14128 D113 -3.13789 -0.00003 -0.00016 -0.00067 -0.00083 -3.13872 D114 -0.00052 0.00000 -0.00058 -0.00017 -0.00075 -0.00127 D115 0.00488 -0.00003 0.00022 -0.00032 -0.00011 0.00477 D116 -3.14094 0.00001 -0.00020 0.00018 -0.00002 -3.14096 D117 -0.00506 0.00004 -0.00001 0.00095 0.00094 -0.00413 D118 3.13365 0.00007 -0.00024 0.00160 0.00136 3.13501 D119 3.14081 0.00001 0.00042 0.00044 0.00085 -3.14153 D120 -0.00367 0.00004 0.00019 0.00109 0.00128 -0.00239 D121 3.12034 0.00019 0.00022 0.00501 0.00523 3.12557 D122 0.00217 -0.00000 -0.00019 -0.00044 -0.00062 0.00155 D123 -0.01843 0.00016 0.00044 0.00437 0.00481 -0.01362 D124 -3.13660 -0.00003 0.00003 -0.00107 -0.00104 -3.13764 Item Value Threshold Converged? Maximum Force 0.000525 0.000002 NO RMS Force 0.000126 0.000001 NO Maximum Displacement 0.100000 0.000006 NO RMS Displacement 0.021929 0.000004 NO Predicted change in Energy=-2.990413D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.911269 8.089173 6.707253 2 9 0 -1.723294 11.006981 3.003580 3 9 0 2.350793 9.169212 -0.045951 4 8 0 1.166232 8.329609 4.509765 5 7 0 1.072308 11.295513 4.993106 6 7 0 2.349267 11.075163 5.366069 7 7 0 2.174705 13.020968 4.228069 8 7 0 -0.481697 7.335752 6.509201 9 7 0 3.587163 4.011753 12.013134 10 6 0 2.965681 12.137654 4.885781 11 6 0 0.989090 12.450750 4.313994 12 6 0 0.030062 10.329645 5.241512 13 6 0 0.052877 9.145284 4.245249 14 6 0 -1.267716 8.330564 4.398372 15 6 0 -1.273047 7.104188 3.484996 16 6 0 -1.434237 7.899485 5.824556 17 6 0 -2.172823 7.359138 8.068638 18 6 0 -0.876106 7.026199 7.790725 19 6 0 2.834629 4.522373 11.294108 20 6 0 0.074617 6.385409 8.704296 21 6 0 -0.184284 6.299476 10.075936 22 6 0 0.714139 5.687311 10.928174 23 6 0 1.900620 5.151837 10.417389 24 6 0 2.173173 5.236526 9.049459 25 6 0 1.264951 5.848336 8.205557 26 6 0 0.189736 9.630799 2.815078 27 6 0 1.231255 9.177264 2.012424 28 6 0 1.334381 9.622456 0.707907 29 6 0 0.434664 10.510823 0.150013 30 6 0 -0.607390 10.972349 0.942361 31 6 0 -0.707466 10.526431 2.244891 32 1 0 4.024502 12.282894 5.021609 33 1 0 0.058920 12.826858 3.921862 34 1 0 0.977054 7.872858 5.347385 35 1 0 -2.094817 8.988269 4.131694 36 1 0 -2.728175 7.203164 8.977087 37 1 0 -1.088298 6.727080 10.485625 38 1 0 0.508212 5.627522 11.986785 39 1 0 3.089969 4.821976 8.656470 40 1 0 1.468652 5.909338 7.146923 41 1 0 1.952834 8.483290 2.412616 42 1 0 0.550656 10.833467 -0.873665 43 1 0 -1.337943 11.671999 0.564410 44 1 0 -0.920796 10.853120 5.197250 45 1 0 0.168570 9.938841 6.246729 46 1 0 -0.420617 6.467540 3.714348 47 1 0 -2.187068 6.530139 3.626069 48 1 0 -1.212027 7.406237 2.441117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862312 0.000000 3 F 8.629110 5.410658 0.000000 4 O 4.638187 4.217377 4.781492 0.000000 5 N 5.393311 3.443378 5.616741 3.006497 0.000000 6 N 6.195817 4.708689 5.737824 3.109807 1.348436 7 N 7.505737 4.555207 5.756238 4.806789 2.185808 8 N 2.551409 5.225788 7.372557 2.775098 4.515881 9 N 9.327773 12.581981 13.173820 8.989179 10.423936 10 C 7.365223 5.177605 5.788930 4.228548 2.074990 11 C 6.321696 3.340461 5.624219 4.129589 1.342643 12 C 3.977378 2.922564 5.889793 2.413810 1.442527 13 C 3.995372 2.856999 4.867791 1.405295 2.494397 14 C 2.844374 3.052246 5.792145 2.436496 3.823655 15 C 3.746586 3.958065 5.464808 2.915800 5.034113 16 C 1.731115 4.206898 7.099402 2.945525 4.301985 17 C 1.712198 6.258087 9.464990 4.975609 5.956913 18 C 2.538841 6.283400 8.741789 4.078569 5.463518 19 C 8.171698 11.469859 12.264753 7.956502 9.417209 20 C 3.975740 7.555764 9.460304 4.750329 6.235177 21 C 4.689081 8.634082 10.821950 6.076808 7.237027 22 C 6.060421 9.850846 11.629003 6.955725 8.173448 23 C 6.748876 10.118301 11.217105 6.748154 8.237335 24 C 6.282919 9.221348 9.910805 5.584793 7.374091 25 C 4.970622 7.912130 8.960729 4.452566 6.326823 26 C 5.209786 2.364127 3.615068 2.349171 2.879933 27 C 6.354987 3.613809 2.343147 2.638078 3.660152 28 C 7.507906 4.066498 1.344181 4.019186 4.607683 29 C 7.749648 3.611897 2.347312 4.929535 4.947512 30 C 6.845038 2.344156 3.602625 4.780814 4.397085 31 C 5.541629 1.355893 4.054990 3.669662 3.363297 32 H 8.278503 6.223950 6.178712 4.905115 3.113067 33 H 6.247087 2.707671 5.862985 4.668728 2.125920 34 H 4.124935 4.754790 5.714523 0.972634 3.442260 35 H 2.847538 2.342193 6.103188 3.348314 4.011992 36 H 2.443498 7.152733 10.539283 6.032599 6.860254 37 H 4.410739 8.643019 11.344843 6.584976 7.463683 38 H 6.754705 10.705894 12.677753 7.977475 9.019749 39 H 7.105553 9.663175 9.755869 5.761894 7.707002 40 H 4.912097 7.303546 7.946218 3.592182 5.814370 41 H 6.500671 4.498019 2.583295 2.245082 3.916996 42 H 8.774189 4.498220 2.587537 5.969050 5.908013 43 H 7.283304 2.557400 4.499250 5.745284 5.056125 44 H 3.725788 2.340911 6.405466 3.346107 2.051792 45 H 3.621983 3.903599 6.704644 2.569436 2.056422 46 H 4.217881 4.775844 5.396257 2.572562 5.212808 47 H 3.528278 4.543643 6.406295 3.906870 5.933052 48 H 4.642600 3.680097 4.689059 3.284514 5.182403 6 7 8 9 10 6 N 0.000000 7 N 2.260901 0.000000 8 N 4.827453 6.676954 0.000000 9 N 9.777915 11.990339 7.609065 0.000000 10 C 1.318913 1.355902 6.130104 10.826619 0.000000 11 C 2.202085 1.318414 5.757200 11.715093 2.081317 12 C 2.439267 3.587448 3.291250 9.920867 3.466022 13 C 3.202199 4.418526 2.947144 9.959135 4.224807 14 C 4.642394 5.820580 2.462331 10.010324 5.714294 15 C 5.694580 6.888210 3.134593 10.291450 6.727912 16 C 4.960851 6.465510 1.301486 8.867210 6.180830 17 C 6.446861 8.106004 2.300500 7.742188 7.705130 18 C 5.716301 7.611651 1.376113 6.843712 7.023177 19 C 8.849649 11.072061 6.465946 1.159326 9.953710 20 C 6.189635 8.275120 2.455825 5.377791 7.485161 21 C 7.170000 9.216335 3.726113 4.817700 8.422845 22 C 7.914519 10.040278 4.865666 3.498414 9.120685 23 C 7.797621 10.015289 5.071376 2.586624 8.974112 24 C 6.905653 9.156600 4.231784 3.504684 8.098756 25 C 6.046334 8.251952 2.853211 4.823209 7.312245 26 C 3.641061 4.174912 4.400524 11.301347 4.275279 27 C 4.012345 4.535773 5.152317 11.499869 4.475302 28 C 4.983857 4.964632 6.494780 12.820421 5.142178 29 C 5.584929 5.095008 7.166594 13.889197 5.610715 30 C 5.321803 4.767889 6.650590 13.733397 5.447507 31 C 4.403008 4.296815 5.330642 12.502137 4.802328 32 H 2.093724 2.143876 6.855143 10.839025 1.077332 33 H 3.224881 2.146622 6.094164 12.474905 3.139013 34 H 3.483974 5.402802 1.940684 8.133450 4.728234 35 H 5.062479 5.873735 3.314439 10.916396 6.007988 36 H 7.335683 8.968737 3.339866 7.699752 8.573680 37 H 7.545365 9.456068 4.068218 5.618383 8.778800 38 H 8.769274 10.846102 5.822534 3.477261 9.942095 39 H 7.104768 9.363328 4.866892 3.488676 8.231202 40 H 5.534679 7.719682 2.499042 5.636393 6.793069 41 H 3.949412 4.892404 4.901611 10.716138 4.527337 42 H 6.498285 5.783631 8.234469 14.893816 6.380005 43 H 6.083392 5.251744 7.407883 14.629058 6.116557 44 H 3.281938 3.901411 3.779670 10.657499 4.105088 45 H 2.611940 4.195125 2.695888 8.948105 3.809304 46 H 5.624112 7.067321 2.927239 9.537455 6.707419 47 H 6.653058 7.843362 3.445251 10.489370 7.718933 48 H 5.890601 6.796201 4.133722 11.232909 6.768747 11 12 13 14 15 11 C 0.000000 12 C 2.505815 0.000000 13 C 3.436179 1.547828 0.000000 14 C 4.698534 2.528129 1.559225 0.000000 15 C 5.864318 3.897052 2.549928 1.529145 0.000000 16 C 5.372925 2.896513 2.501546 1.499186 2.476292 17 C 7.072451 4.655025 4.770992 3.903042 4.678074 18 C 6.707635 4.269940 4.233667 3.655515 4.324691 19 C 10.723207 8.844430 8.876704 8.881595 9.193531 20 C 7.543167 5.248796 5.244090 4.911870 5.438192 21 C 8.509697 6.297607 6.492440 6.126489 6.728555 22 C 9.463989 7.372744 7.553565 7.317981 7.833094 23 C 9.558056 7.556347 7.580045 7.508077 7.870318 24 C 8.710436 6.710681 6.546333 6.560899 6.806456 25 C 7.668913 5.512953 5.293679 5.202934 5.504752 26 C 3.292088 2.530111 1.516524 2.514279 2.995377 27 C 4.008937 3.632885 2.524896 3.557317 3.568982 28 C 4.595904 4.770214 3.792458 4.696747 4.566462 29 C 4.627034 5.110762 4.333753 5.069535 5.063946 30 C 4.012771 4.393417 3.831865 4.399895 4.676619 31 C 3.295830 3.092314 2.546982 3.126211 3.683678 32 H 3.121317 4.451864 5.120658 6.634524 7.565990 33 H 1.077238 2.824603 3.695755 4.712079 5.891854 34 H 4.693094 2.635110 1.920384 2.479741 3.020315 35 H 4.640311 2.747015 2.156417 1.089857 2.154828 36 H 7.943529 5.597971 5.822060 4.936456 5.682453 37 H 8.669774 6.459871 6.789130 6.297460 7.013213 38 H 10.279076 8.236341 8.515478 8.248901 8.811007 39 H 9.026017 7.166547 6.882862 7.030719 7.140627 40 H 7.144616 5.023868 4.571157 4.572153 4.728033 41 H 4.503862 3.886995 2.721509 3.786620 3.668545 42 H 5.451572 6.157941 5.413042 6.112723 6.019247 43 H 4.481174 5.054565 4.676242 5.086196 5.422078 44 H 2.642012 1.086332 2.184274 2.668679 4.136471 45 H 3.273897 1.087370 2.156164 2.840052 4.211970 46 H 6.176216 4.177463 2.770625 2.157852 1.088374 47 H 6.753877 4.686317 3.498531 2.164068 1.088517 48 H 5.813750 4.234537 2.806983 2.165255 1.088411 16 17 18 19 20 16 C 0.000000 17 C 2.423508 0.000000 18 C 2.222603 1.367319 0.000000 19 C 7.716483 6.597384 5.684399 0.000000 20 C 3.586359 2.530454 1.465980 4.218495 0.000000 21 C 4.711331 3.017683 2.495782 3.708892 1.398503 22 C 5.962898 4.393917 3.763653 2.446930 2.417016 23 C 6.305946 5.194396 4.257088 1.427318 2.791178 24 C 5.523111 4.935096 3.753057 2.446629 2.417231 25 C 4.142704 3.757601 2.478623 3.709611 1.397885 26 C 3.832975 6.192094 5.716383 10.246240 6.725228 27 C 4.823890 7.181299 6.515889 10.506592 7.342575 28 C 6.067452 8.461883 7.860860 11.846065 8.718240 29 C 6.520146 8.912729 8.499483 12.876810 9.503916 30 C 5.827693 8.141849 7.908503 12.673136 9.041725 31 C 4.499227 6.789334 6.560209 11.422937 7.712563 32 H 7.046760 8.481427 7.701741 10.049166 7.996506 33 H 5.488968 7.216120 7.034915 11.446356 8.022729 34 H 2.458196 4.194145 3.181343 7.073885 3.780971 35 H 2.118395 4.261418 4.327065 9.774654 5.691222 36 H 3.478160 1.076115 2.206566 6.595455 2.932368 37 H 4.818690 2.723512 2.719739 4.572061 2.154587 38 H 6.848941 5.053545 4.634603 2.667091 3.396636 39 H 6.161107 5.871944 4.619293 2.666852 3.396904 40 H 3.759801 4.026391 2.675771 4.581344 2.143686 41 H 4.842975 7.090511 6.249006 9.764596 6.893042 42 H 7.577217 9.972617 9.570925 13.896084 10.571148 43 H 6.473814 8.695472 8.603278 13.551898 9.808216 44 H 3.062857 4.692585 4.623142 9.557891 5.766339 45 H 2.627963 3.931455 3.458144 7.869056 4.321497 46 H 2.744243 4.777554 4.139616 8.475440 5.015135 47 H 2.697260 4.519278 4.394208 9.383358 5.560985 48 H 3.426416 5.709145 5.373600 10.152219 6.474948 21 22 23 24 25 21 C 0.000000 22 C 1.381384 0.000000 23 C 2.404266 1.398346 0.000000 24 C 2.782287 2.421065 1.397387 0.000000 25 C 2.408761 2.782439 2.404451 1.382515 0.000000 26 C 7.997353 9.035952 8.987956 7.881064 6.672360 27 C 8.677881 9.588419 9.343208 8.120128 7.031201 28 C 10.055273 10.969227 10.704256 9.461577 8.394258 29 C 10.800115 11.811568 11.674192 10.490031 9.344514 30 C 10.268250 11.375172 11.399326 10.312916 9.083787 31 C 8.914377 10.041785 10.123146 9.087536 7.829722 32 H 8.891647 9.452393 9.191153 8.324800 7.691306 33 H 8.974323 10.024513 10.222019 9.400822 8.276734 34 H 5.116974 5.999245 5.827681 4.699606 3.514359 35 H 6.798070 8.060937 8.378048 7.515033 6.143581 36 H 2.914704 4.237225 5.263854 5.281677 4.286709 37 H 1.080709 2.127381 3.379302 3.862838 3.392445 38 H 2.140659 1.080110 2.151298 3.398950 3.862525 39 H 3.862464 3.399120 2.150394 1.080189 2.141828 40 H 3.385783 3.862182 3.384723 2.137444 1.079778 41 H 8.250017 9.048016 8.670507 7.391732 6.401119 42 H 11.873962 12.876066 12.711854 11.507680 10.382390 43 H 10.984719 12.142287 12.250796 11.213354 9.953755 44 H 6.714142 7.886831 8.228905 7.480527 6.235004 45 H 5.294554 6.347368 6.581018 5.829707 4.665972 46 H 6.368194 7.344094 7.214567 6.058593 4.836891 47 H 6.757598 7.902412 8.045554 7.078015 5.775206 48 H 7.782778 8.871018 8.853914 7.735464 6.464615 26 27 28 29 30 26 C 0.000000 27 C 1.390938 0.000000 28 C 2.398010 1.382244 0.000000 29 C 2.817268 2.425183 1.382003 0.000000 30 C 2.437670 2.783520 2.376479 1.388054 0.000000 31 C 1.390050 2.373379 2.710836 2.386046 1.380378 32 H 5.158277 5.148045 5.737831 6.305523 6.309692 33 H 3.384801 4.282507 4.714288 4.442077 3.572199 34 H 3.181636 3.589994 4.971271 5.853693 5.614405 35 H 2.713946 3.948389 4.887117 4.956836 4.039908 36 H 7.237263 8.251102 9.525581 9.942907 9.124764 37 H 8.300738 9.120245 10.481239 11.111301 10.455978 38 H 10.012386 10.611849 11.993964 12.804734 12.320352 39 H 8.102962 8.158841 9.450204 10.572296 10.535893 40 H 5.852331 6.090876 7.434124 8.437982 8.272885 41 H 2.141790 1.078160 2.141545 3.396337 3.861581 42 H 3.896601 3.396430 2.140594 1.079570 2.158311 43 H 3.400853 3.862800 3.370836 2.159210 1.079845 44 H 2.898637 4.193201 5.172481 5.237274 4.268082 45 H 3.445514 4.431550 5.669018 6.129267 5.459540 46 H 3.344761 3.601087 4.698106 5.457483 5.292646 47 H 3.990112 4.614764 5.520752 5.899346 5.425025 48 H 2.655835 3.047940 3.794712 4.195140 3.915228 31 32 33 34 35 31 C 0.000000 32 H 5.760803 0.000000 33 H 2.948143 4.151046 0.000000 34 H 4.416393 5.370427 5.236144 0.000000 35 H 2.801912 7.006609 4.406516 3.486895 0.000000 36 H 7.774949 9.329958 8.059103 5.229909 5.202459 37 H 9.082390 9.320047 9.033626 5.655086 6.818981 38 H 10.971859 10.255338 10.820134 7.024456 8.931564 39 H 9.384544 8.351699 9.781713 4.972156 8.044477 40 H 7.076931 7.188292 7.761472 2.708397 5.591935 41 H 3.358534 5.053281 4.973059 3.152403 4.426478 42 H 3.376764 6.994477 5.216560 6.902789 5.954569 43 H 2.129283 6.999688 3.815418 6.532192 4.527779 44 H 2.978030 5.150833 2.545997 3.536430 2.447735 45 H 4.138528 4.675866 3.709134 2.393899 3.240352 46 H 4.326220 7.435480 6.380748 2.568115 3.054700 47 H 4.479645 8.580520 6.691833 3.844151 2.511288 48 H 3.166812 7.606705 5.761167 3.668270 2.477941 36 37 38 39 40 36 H 0.000000 37 H 2.278495 0.000000 38 H 4.692028 2.451806 0.000000 39 H 6.294733 4.942990 4.290149 0.000000 40 H 4.757820 4.284114 4.942280 2.467743 0.000000 41 H 8.163507 8.803763 10.094903 7.326937 5.410483 42 H 10.998507 12.189424 13.874251 11.550308 9.456194 43 H 9.626857 11.088059 13.054296 11.489589 9.187748 44 H 5.556615 6.709634 8.686008 8.026652 5.826807 45 H 4.830105 5.464739 7.186868 6.365825 4.328679 46 H 5.793306 6.809064 8.366695 6.281454 3.957714 47 H 5.420255 6.949791 8.830676 7.487983 5.113326 48 H 6.712589 8.074074 9.861178 7.988503 5.618839 41 42 43 44 45 41 H 0.000000 42 H 4.276573 0.000000 43 H 4.940945 2.517538 0.000000 44 H 4.650595 6.246724 4.723111 0.000000 45 H 4.472432 7.186540 6.128798 1.767493 0.000000 46 H 3.375059 6.407383 6.152234 4.656446 4.337053 47 H 4.735615 6.801571 6.044294 4.770767 4.902667 48 H 3.343232 5.083379 4.662039 4.422905 4.775229 46 47 48 46 H 0.000000 47 H 1.769763 0.000000 48 H 1.768784 1.767021 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2376021 0.0706197 0.0658676 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5166485425 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4768167005 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= 0.005127 0.001390 -0.002764 Rot= 1.000000 -0.000108 0.000107 -0.000068 Ang= -0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39552483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 225. Iteration 1 A*A^-1 deviation from orthogonality is 3.32D-15 for 1307 831. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3327. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 1369 9. Error on total polarization charges = 0.01045 SCF Done: E(RPW6B95D3) = -1797.55959926 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 0.000186213 -0.000160769 0.000116042 2 9 0.000608469 0.000394333 0.000209794 3 9 -0.000028815 0.000023835 0.000011482 4 8 0.000246777 0.000421588 -0.000688638 5 7 -0.000762013 -0.000593807 -0.000261707 6 7 -0.000137713 0.000866530 -0.000401321 7 7 0.000058805 -0.000484214 0.000277002 8 7 -0.000212704 -0.000343935 0.000343544 9 7 0.000304973 -0.000087995 -0.000144115 10 6 0.001345907 0.000154845 0.000131537 11 6 -0.000414050 -0.000171450 -0.000008255 12 6 -0.000092345 0.000153977 -0.000153541 13 6 0.000573793 -0.000395970 0.000136209 14 6 -0.000312402 0.000013594 0.000090439 15 6 -0.000064817 -0.000030760 -0.000069783 16 6 -0.000254610 0.000194759 -0.000040098 17 6 0.000064777 0.000027087 0.000169505 18 6 -0.000221247 0.000105267 0.000134567 19 6 -0.000675592 0.000185992 0.000293330 20 6 -0.000117264 0.000094846 -0.000061824 21 6 -0.000064465 -0.000047728 0.000269163 22 6 -0.000290330 0.000139942 0.000182598 23 6 0.000417994 -0.000123018 -0.000317495 24 6 -0.000002607 0.000054860 -0.000248373 25 6 0.000310980 -0.000094691 -0.000079930 26 6 -0.000013628 0.000297286 0.000080614 27 6 0.000176155 0.000135905 0.000049870 28 6 0.000140093 -0.000117364 -0.000219755 29 6 -0.000110425 0.000130427 0.000079809 30 6 0.000017926 0.000029669 -0.000063961 31 6 -0.000174904 0.000002405 0.000120628 32 1 0.000127365 0.000032649 0.000019891 33 1 -0.000252845 -0.000171451 -0.000079469 34 1 -0.000100130 -0.000199394 0.000198166 35 1 0.000040940 -0.000415424 0.000106176 36 1 -0.000057088 0.000016645 0.000030613 37 1 0.000038087 -0.000087409 0.000071772 38 1 -0.000089246 0.000034385 0.000019182 39 1 0.000033590 -0.000007035 -0.000102066 40 1 0.000068458 -0.000068914 0.000008739 41 1 -0.000078943 0.000018476 -0.000011164 42 1 0.000006625 0.000005121 -0.000034766 43 1 0.000007874 -0.000007728 -0.000003689 44 1 -0.000189581 -0.000085291 -0.000167137 45 1 -0.000138380 0.000069052 0.000026863 46 1 0.000048564 0.000034118 0.000037207 47 1 0.000074743 0.000088325 0.000008204 48 1 -0.000042963 -0.000031570 -0.000065855 ------------------------------------------------------------------- Cartesian Forces: Max 0.001345907 RMS 0.000251762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001021255 RMS 0.000273989 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= 3.08D-05 DEPred=-2.99D-05 R=-1.03D+00 Trust test=-1.03D+00 RLast= 7.07D-02 DXMaxT set to 1.26D-01 ITU= -1 1 1 -1 0 0 Eigenvalues --- 0.00239 0.00369 0.00422 0.00785 0.00958 Eigenvalues --- 0.01145 0.01240 0.01385 0.01553 0.01722 Eigenvalues --- 0.01739 0.01761 0.01846 0.01877 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 --- 0.02263 0.02265 0.02281 0.02296 0.02298 Eigenvalues --- 0.02301 0.02316 0.02318 0.02397 0.02488 Eigenvalues --- 0.02542 0.02580 0.03454 0.04477 0.04941 Eigenvalues --- 0.05067 0.05425 0.05510 0.05633 0.05689 Eigenvalues --- 0.05948 0.07081 0.08122 0.09631 0.12783 Eigenvalues --- 0.15628 0.15800 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16036 0.16068 0.17119 Eigenvalues --- 0.18890 0.19208 0.21194 0.21969 0.22303 Eigenvalues --- 0.22407 0.22795 0.23061 0.23505 0.23536 Eigenvalues --- 0.23757 0.24181 0.24574 0.24944 0.24972 Eigenvalues --- 0.24997 0.24999 0.25000 0.25110 0.25896 Eigenvalues --- 0.26458 0.27834 0.29512 0.30023 0.30767 Eigenvalues --- 0.31043 0.33421 0.33933 0.34828 0.34942 Eigenvalues --- 0.34990 0.35054 0.35142 0.35283 0.35828 Eigenvalues --- 0.35949 0.35967 0.35994 0.36004 0.36038 Eigenvalues --- 0.36210 0.36241 0.36352 0.36473 0.36695 Eigenvalues --- 0.38850 0.39870 0.41203 0.42172 0.42914 Eigenvalues --- 0.43518 0.43984 0.44829 0.45942 0.46082 Eigenvalues --- 0.47249 0.47305 0.47458 0.47832 0.47931 Eigenvalues --- 0.48385 0.48872 0.48946 0.50003 0.52796 Eigenvalues --- 0.52860 0.53669 0.54518 0.56591 0.59723 Eigenvalues --- 0.63758 0.64779 1.28379 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-1.05498748D-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: 0.38975 0.01048 0.33376 0.00000 0.26601 En-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.02610069 RMS(Int)= 0.00016909 Iteration 2 RMS(Cart)= 0.00029170 RMS(Int)= 0.00000217 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000217 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27133 0.00009 0.00154 -0.00308 -0.00154 3.26979 R2 3.23559 -0.00009 -0.00064 0.00079 0.00015 3.23574 R3 2.56227 -0.00020 -0.00066 0.00071 0.00005 2.56232 R4 2.54013 -0.00004 0.00020 0.00022 0.00042 2.54055 R5 2.65562 -0.00010 0.00003 0.00042 0.00046 2.65608 R6 1.83801 0.00028 -0.00031 0.00114 0.00084 1.83885 R7 2.54817 0.00050 0.00101 -0.00113 -0.00012 2.54805 R8 2.53723 -0.00038 -0.00072 0.00039 -0.00033 2.53690 R9 2.72598 -0.00023 0.00046 -0.00044 0.00002 2.72600 R10 2.49238 0.00010 -0.00016 0.00049 0.00033 2.49271 R11 2.56228 0.00004 0.00062 -0.00118 -0.00055 2.56173 R12 2.49144 0.00059 0.00114 -0.00084 0.00030 2.49174 R13 2.45945 0.00021 -0.00022 0.00067 0.00045 2.45990 R14 2.60048 0.00018 0.00042 -0.00056 -0.00014 2.60034 R15 2.19081 0.00015 0.00039 -0.00055 -0.00016 2.19065 R16 2.03586 0.00013 0.00033 -0.00031 0.00002 2.03588 R17 2.03568 0.00019 0.00003 0.00011 0.00013 2.03582 R18 2.92497 -0.00056 -0.00011 -0.00061 -0.00072 2.92425 R19 2.05287 0.00013 -0.00040 0.00066 0.00026 2.05313 R20 2.05483 -0.00002 -0.00048 0.00070 0.00022 2.05505 R21 2.94651 0.00099 0.00182 -0.00195 -0.00012 2.94638 R22 2.86581 0.00014 0.00122 -0.00188 -0.00066 2.86515 R23 2.88967 0.00002 -0.00011 0.00019 0.00008 2.88975 R24 2.83305 0.00073 0.00077 -0.00041 0.00036 2.83341 R25 2.05953 -0.00031 -0.00062 0.00071 0.00009 2.05963 R26 2.05673 0.00003 0.00002 0.00002 0.00004 2.05677 R27 2.05700 -0.00011 -0.00050 0.00069 0.00019 2.05719 R28 2.05680 0.00005 0.00028 -0.00041 -0.00013 2.05667 R29 2.58386 -0.00018 -0.00023 0.00031 0.00009 2.58395 R30 2.03356 0.00005 0.00026 -0.00037 -0.00011 2.03345 R31 2.77030 -0.00009 -0.00040 0.00056 0.00016 2.77046 R32 2.69724 -0.00019 -0.00091 0.00129 0.00038 2.69762 R33 2.64279 0.00024 0.00073 -0.00094 -0.00021 2.64258 R34 2.64162 0.00033 0.00111 -0.00152 -0.00040 2.64122 R35 2.61044 -0.00024 -0.00039 0.00046 0.00007 2.61051 R36 2.04224 -0.00004 -0.00017 0.00018 0.00001 2.04225 R37 2.64249 0.00033 0.00113 -0.00159 -0.00046 2.64203 R38 2.04111 0.00003 0.00005 -0.00008 -0.00002 2.04109 R39 2.64068 0.00020 0.00077 -0.00108 -0.00031 2.64037 R40 2.61257 -0.00023 -0.00058 0.00080 0.00022 2.61279 R41 2.04126 0.00007 0.00017 -0.00023 -0.00006 2.04120 R42 2.04049 -0.00000 -0.00004 0.00004 0.00000 2.04049 R43 2.62849 0.00012 0.00075 -0.00113 -0.00038 2.62812 R44 2.62681 -0.00014 -0.00023 0.00041 0.00018 2.62699 R45 2.61206 0.00020 0.00031 -0.00040 -0.00009 2.61197 R46 2.03743 -0.00007 -0.00005 -0.00000 -0.00006 2.03737 R47 2.61161 0.00014 0.00056 -0.00096 -0.00040 2.61121 R48 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Maximum Force 0.001021 0.000002 NO RMS Force 0.000274 0.000001 NO Maximum Displacement 0.149898 0.000006 NO RMS Displacement 0.026106 0.000004 NO Predicted change in Energy=-4.850348D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902488 8.101788 6.707587 2 9 0 -1.684874 11.042234 3.033989 3 9 0 2.326597 9.151345 -0.066063 4 8 0 1.181021 8.321711 4.502232 5 7 0 1.070462 11.299349 4.978104 6 7 0 2.358919 11.093681 5.318232 7 7 0 2.130364 13.045049 4.199184 8 7 0 -0.479842 7.328530 6.513299 9 7 0 3.572331 3.994830 12.023026 10 6 0 2.948735 12.168242 4.830971 11 6 0 0.954952 12.457821 4.309654 12 6 0 0.045800 10.319237 5.243352 13 6 0 0.065996 9.137642 4.244343 14 6 0 -1.254532 8.323200 4.398833 15 6 0 -1.258136 7.091462 3.492619 16 6 0 -1.427086 7.899218 5.826623 17 6 0 -2.170138 7.371366 8.072157 18 6 0 -0.876332 7.025891 7.795754 19 6 0 2.818951 4.509347 11.307815 20 6 0 0.069608 6.380580 8.711245 21 6 0 -0.196623 6.286712 10.080846 22 6 0 0.698177 5.671962 10.935093 23 6 0 1.888368 5.141118 10.428786 24 6 0 2.167756 5.232884 9.062860 25 6 0 1.263228 5.847415 8.216783 26 6 0 0.198228 9.629508 2.816279 27 6 0 1.225142 9.164111 2.002026 28 6 0 1.324813 9.617171 0.700003 29 6 0 0.436724 10.525511 0.156344 30 6 0 -0.589600 11.000548 0.961483 31 6 0 -0.686695 10.546893 2.261465 32 1 0 4.008478 12.327054 4.942286 33 1 0 0.011043 12.823400 3.940895 34 1 0 0.989208 7.851628 5.332357 35 1 0 -2.080491 8.979848 4.125880 36 1 0 -2.727245 7.225059 8.981071 37 1 0 -1.104017 6.709670 10.487890 38 1 0 0.486468 5.606334 11.992206 39 1 0 3.087391 4.821737 8.673031 40 1 0 1.472941 5.913664 7.159639 41 1 0 1.937726 8.454781 2.391178 42 1 0 0.549852 10.854036 -0.865731 43 1 0 -1.309687 11.717167 0.595357 44 1 0 -0.911363 10.832408 5.213264 45 1 0 0.203745 9.928482 6.245845 46 1 0 -0.405564 6.456732 3.726807 47 1 0 -2.171882 6.517341 3.635941 48 1 0 -1.195787 7.387316 2.447117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.860466 0.000000 3 F 8.621324 5.410886 0.000000 4 O 4.646182 4.215489 4.782254 0.000000 5 N 5.385150 3.381948 5.624537 3.017450 0.000000 6 N 6.210003 4.644640 5.724015 3.120436 1.348372 7 N 7.487157 4.463742 5.778562 4.827320 2.185767 8 N 2.550468 5.229656 7.381515 2.790926 4.530747 9 N 9.329752 12.574057 13.201802 9.000145 10.452094 10 C 7.368484 5.095820 5.785298 4.246020 2.074737 11 C 6.293246 3.255747 5.653414 4.146758 1.342470 12 C 3.969064 2.898145 5.895413 2.414145 1.442535 13 C 3.994053 2.856217 4.867248 1.405536 2.494060 14 C 2.845194 3.072644 5.783217 2.437748 3.820813 15 C 3.749756 4.000131 5.455057 2.912442 5.033423 16 C 1.730301 4.212341 7.098008 2.955459 4.303327 17 C 1.712280 6.252511 9.466761 4.987764 5.958498 18 C 2.539089 6.281654 8.751256 4.093793 5.476459 19 C 8.173285 11.463824 12.294538 7.970752 9.445982 20 C 3.976249 7.552514 9.476934 4.766447 6.255585 21 C 4.689892 8.630648 10.841242 6.095905 7.264297 22 C 6.061407 9.846127 11.652609 6.973953 8.203158 23 C 6.750199 10.113074 11.243479 6.763176 8.264545 24 C 6.283732 9.216214 9.935633 5.595876 7.395356 25 C 4.971223 7.908149 8.980660 4.463944 6.344272 26 C 5.204867 2.364164 3.614760 2.349181 2.867516 27 C 6.348871 3.613930 2.343151 2.638676 3.666089 28 C 7.500502 4.066511 1.344404 4.019433 4.603973 29 C 7.742322 3.612343 2.347215 4.929245 4.924411 30 C 6.838858 2.344492 3.602722 4.779977 4.356413 31 C 5.536811 1.355920 4.055227 3.668901 3.321734 32 H 8.290393 6.140572 6.164205 4.922493 3.112780 33 H 6.199747 2.621290 5.907748 4.684992 2.126241 34 H 4.135110 4.755332 5.711464 0.973077 3.466826 35 H 2.848136 2.366891 6.084753 3.348469 4.004356 36 H 2.442968 7.143190 10.540519 6.044601 6.859021 37 H 4.411709 8.641132 11.362958 6.606677 7.493414 38 H 6.755702 10.701093 12.702560 7.997211 9.052574 39 H 7.106360 9.657531 9.782437 5.768850 7.725280 40 H 4.912902 7.300344 7.963798 3.598016 5.824662 41 H 6.494895 4.497928 2.583497 2.246521 3.941561 42 H 8.766337 4.498582 2.587555 5.968758 5.883855 43 H 7.277867 2.557973 4.499276 5.744252 5.004813 44 H 3.695114 2.321980 6.417293 3.344733 2.049625 45 H 3.633002 3.888875 6.704523 2.564560 2.058553 46 H 4.222071 4.810765 5.395508 2.568401 5.214915 47 H 3.532600 4.590663 6.393678 3.904891 5.931425 48 H 4.644879 3.733906 4.672800 3.278080 5.181292 6 7 8 9 10 6 N 0.000000 7 N 2.261049 0.000000 8 N 4.864475 6.696783 0.000000 9 N 9.839731 12.049823 7.608597 0.000000 10 C 1.319086 1.355610 6.165078 10.905007 0.000000 11 C 2.202097 1.318573 5.764053 11.746020 2.081058 12 C 2.440469 3.586885 3.291412 9.919603 3.466397 13 C 3.199504 4.419444 2.952793 9.962470 4.223607 14 C 4.645200 5.813195 2.461805 10.008083 5.713015 15 C 5.695060 6.886680 3.128331 10.280584 6.727752 16 C 4.979648 6.464023 1.301722 8.867571 6.193844 17 C 6.477043 8.104623 2.299776 7.745084 7.727753 18 C 5.757767 7.629273 1.376040 6.844542 7.061505 19 C 8.912922 11.129465 6.466623 1.159239 10.031202 20 C 6.242340 8.307862 2.455905 5.378547 7.539425 21 C 7.233273 9.256562 3.727330 4.819730 8.488042 22 C 7.981368 10.088907 4.866643 3.501018 9.193855 23 C 7.859528 10.066709 5.071905 2.586757 9.046567 24 C 6.957566 9.202536 4.231048 3.502598 8.161985 25 C 6.093066 8.288484 2.851991 4.821982 7.365970 26 C 3.615544 4.160709 4.407066 11.309215 4.250817 27 C 4.000739 4.550671 5.160224 11.517430 4.471969 28 C 4.957570 4.964225 6.503005 12.840285 5.119569 29 C 5.537395 5.055793 7.174376 13.903237 5.555260 30 C 5.261531 4.696903 6.657209 13.738978 5.371803 31 C 4.349548 4.234543 5.336548 12.504275 4.737878 32 H 2.093703 2.143603 6.899155 10.943174 1.077343 33 H 3.225137 2.146477 6.087021 12.487884 3.138711 34 H 3.519548 5.436722 1.956109 8.143246 4.767001 35 H 5.059481 5.853420 3.314921 10.916488 5.996342 36 H 7.365575 8.962985 3.339375 7.705357 8.595065 37 H 7.611626 9.494529 4.070621 5.620964 8.844294 38 H 8.840757 10.898076 5.823927 3.481443 10.020214 39 H 7.150009 9.410317 4.865553 3.484453 8.291670 40 H 5.568511 7.749397 2.496590 5.633995 6.835233 41 H 3.963439 4.937262 4.909680 10.739441 4.556811 42 H 6.447601 5.740376 8.242545 14.909867 6.319351 43 H 6.012733 5.156044 7.414231 14.630797 6.023127 44 H 3.282381 3.895670 3.762109 10.640904 4.102555 45 H 2.619719 4.196865 2.701587 8.940437 3.814887 46 H 5.628170 7.075309 2.920631 9.524278 6.715047 47 H 6.655911 7.838210 3.435145 10.473884 7.718906 48 H 5.883569 6.792862 4.129149 11.222386 6.761441 11 12 13 14 15 11 C 0.000000 12 C 2.504374 0.000000 13 C 3.437746 1.547448 0.000000 14 C 4.688801 2.527496 1.559159 0.000000 15 C 5.862006 3.896646 2.550542 1.529188 0.000000 16 C 5.362477 2.892420 2.503318 1.499374 2.475599 17 C 7.056531 4.647845 4.772021 3.903541 4.677848 18 C 6.709125 4.267460 4.237924 3.655834 4.320538 19 C 10.752999 8.844371 8.882146 8.881035 9.185165 20 C 7.555839 5.247844 5.249249 4.911621 5.431604 21 C 8.527330 6.302490 6.500888 6.127947 6.721546 22 C 9.487374 7.376902 7.561530 7.318801 7.825125 23 C 9.583798 7.556236 7.585551 7.507583 7.862235 24 C 8.732902 6.705395 6.548484 6.558602 6.798430 25 C 7.684931 5.506416 5.295210 5.200517 5.497514 26 C 3.286663 2.527774 1.516174 2.514245 3.003349 27 C 4.030716 3.637493 2.524342 3.549732 3.561518 28 C 4.608217 4.771875 3.791690 4.691346 4.566129 29 C 4.610029 5.106175 4.333054 5.070427 5.078974 30 C 3.964787 4.382045 3.831109 4.407460 4.704736 31 C 3.246802 3.078965 2.546436 3.136174 3.712450 32 H 3.121114 4.452504 5.118852 6.635169 7.566386 33 H 1.077309 2.822841 3.698636 4.697146 5.887858 34 H 4.718486 2.643300 1.920919 2.475524 3.002173 35 H 4.619954 2.750239 2.155536 1.089907 2.154829 36 H 7.922279 5.588762 5.822093 4.936771 5.683242 37 H 8.686265 6.469639 6.800431 6.301012 7.007378 38 H 10.304560 8.243341 8.525040 8.250561 8.802967 39 H 9.049648 7.157966 6.882525 7.027184 7.132456 40 H 7.156585 5.011782 4.568641 4.568044 4.721549 41 H 4.546507 3.897496 2.721010 3.773394 3.644907 42 H 5.433309 6.153127 5.412299 6.113637 6.034981 43 H 4.412840 5.039386 4.675634 5.097890 5.458382 44 H 2.634693 1.086467 2.183179 2.660298 4.132257 45 H 3.272721 1.087487 2.156482 2.848676 4.214977 46 H 6.180921 4.174037 2.770828 2.157792 1.088396 47 H 6.746872 4.685755 3.499175 2.164408 1.088617 48 H 5.814185 4.237527 2.808159 2.165300 1.088343 16 17 18 19 20 16 C 0.000000 17 C 2.423463 0.000000 18 C 2.223400 1.367365 0.000000 19 C 7.717740 6.599367 5.685303 0.000000 20 C 3.587115 2.531117 1.466066 4.219310 0.000000 21 C 4.713027 3.017627 2.496003 3.709200 1.398391 22 C 5.964384 4.394498 3.763994 2.447095 2.417176 23 C 6.307079 5.196073 4.257791 1.427520 2.791792 24 C 5.523174 4.936793 3.753252 2.446913 2.417243 25 C 4.142530 3.759169 2.478666 3.710145 1.397672 26 C 3.833761 6.191333 5.720898 10.256238 6.732213 27 C 4.823050 7.182503 6.523455 10.526384 7.355061 28 C 6.066840 8.462090 7.868257 11.867940 8.731040 29 C 6.520988 8.910918 8.504825 12.892810 9.513231 30 C 5.830028 8.138227 7.911219 12.680714 9.046407 31 C 4.502079 6.785920 6.562147 11.427071 7.715557 32 H 7.066339 8.516468 7.752805 10.151427 8.067237 33 H 5.465506 7.179801 7.018439 11.457719 8.016832 34 H 2.466787 4.209349 3.198500 7.086952 3.798227 35 H 2.118308 4.262435 4.328502 9.775996 5.692512 36 H 3.477851 1.076058 2.206927 6.599176 2.933997 37 H 4.821494 2.722173 2.720189 4.572021 2.154568 38 H 6.850796 5.053680 4.634929 2.666880 3.396753 39 H 6.160636 5.873949 4.619416 2.666784 3.396833 40 H 3.758924 4.028598 2.675962 4.581617 2.143557 41 H 4.840754 7.093790 6.258602 9.790272 6.909083 42 H 7.578050 9.970615 9.576535 13.913989 10.581158 43 H 6.477397 8.690736 8.604743 13.555629 9.810671 44 H 3.040688 4.662252 4.600006 9.541483 5.746037 45 H 2.636905 3.938220 3.463210 7.863197 4.322476 46 H 2.744722 4.778319 4.135444 8.465311 5.007615 47 H 2.695069 4.517673 4.386470 9.370064 5.549927 48 H 3.425873 5.708825 5.370345 10.144594 6.469470 21 22 23 24 25 21 C 0.000000 22 C 1.381421 0.000000 23 C 2.404295 1.398104 0.000000 24 C 2.781571 2.420270 1.397223 0.000000 25 C 2.408086 2.781955 2.404706 1.382630 0.000000 26 C 8.006505 9.045842 8.997359 7.888543 6.678615 27 C 8.692995 9.605857 9.361336 8.136243 7.044511 28 C 10.070101 10.987012 10.723892 9.479974 8.409331 29 C 10.810379 11.823990 11.688543 10.504019 9.356195 30 C 10.273143 11.380910 11.406274 10.319946 9.089948 31 C 8.918073 10.045628 10.127116 9.090960 7.832823 32 H 8.976269 9.547883 9.286238 8.408010 7.761730 33 H 8.970530 10.026666 10.229102 9.407543 8.277412 34 H 5.138414 6.018828 5.841997 4.707807 3.523048 35 H 6.801732 8.064025 8.379398 7.514061 6.142319 36 H 2.914455 4.238376 5.267121 5.285498 4.290212 37 H 1.080714 2.127142 3.379085 3.862138 3.391941 38 H 2.140753 1.080099 2.150821 3.398126 3.862032 39 H 3.861715 3.398257 2.149962 1.080157 2.141903 40 H 3.385271 3.861701 3.384779 2.137401 1.079779 41 H 8.269641 9.070780 8.694017 7.412481 6.418020 42 H 11.884663 12.889350 12.727732 11.523536 10.395539 43 H 10.986504 12.144389 12.254318 11.217716 9.957913 44 H 6.698325 7.871477 8.211634 7.460230 6.212900 45 H 5.303774 6.352281 6.576762 5.817349 4.654268 46 H 6.359746 7.334405 7.204823 6.049235 4.828667 47 H 6.744749 7.888570 8.032581 7.066381 5.764798 48 H 7.777112 8.864270 8.846720 7.728069 6.458103 26 27 28 29 30 26 C 0.000000 27 C 1.390739 0.000000 28 C 2.397493 1.382195 0.000000 29 C 2.816906 2.425193 1.381792 0.000000 30 C 2.437355 2.783617 2.376359 1.388254 0.000000 31 C 1.390145 2.373713 2.710850 2.386223 1.380284 32 H 5.129783 5.137733 5.704603 6.237647 6.224849 33 H 3.391275 4.315511 4.744394 4.447957 3.544073 34 H 3.180747 3.587392 4.968751 5.852009 5.613634 35 H 2.707337 3.933436 4.872259 4.947996 4.039727 36 H 7.234945 8.251567 9.524572 9.938788 9.117985 37 H 8.311131 9.135598 10.495500 11.120943 10.460817 38 H 10.023305 10.630480 12.012638 12.817504 12.326083 39 H 8.109467 8.174747 9.469533 10.587400 10.543527 40 H 5.856378 6.101457 7.447470 8.449203 8.279348 41 H 2.141622 1.078130 2.141702 3.396383 3.861650 42 H 3.896192 3.396453 2.140542 1.079520 2.158363 43 H 3.400681 3.862923 3.370686 2.159335 1.079869 44 H 2.902361 4.202371 5.181391 5.242516 4.267253 45 H 3.442577 4.431423 5.666575 6.123132 5.450065 46 H 3.355612 3.600552 4.705755 5.478378 5.322326 47 H 3.996855 4.605958 5.518655 5.914208 5.454859 48 H 2.665893 3.035788 3.791845 4.214381 3.953482 31 32 33 34 35 31 C 0.000000 32 H 5.692137 0.000000 33 H 2.913727 4.150739 0.000000 34 H 4.416275 5.412725 5.254664 0.000000 35 H 2.806125 6.996131 4.379682 3.485903 0.000000 36 H 7.768625 9.365474 8.015174 5.245734 5.202928 37 H 9.086941 9.404591 9.026860 5.680244 6.825128 38 H 10.976008 10.357316 10.822924 7.046110 8.935824 39 H 9.387721 8.431882 9.792019 4.974205 8.041982 40 H 7.079756 7.244113 7.761566 2.707150 5.588564 41 H 3.358771 5.078452 5.019816 3.148653 4.408055 42 H 3.376795 6.918450 5.222294 6.900999 5.945374 43 H 2.129220 6.895698 3.763071 6.531959 4.533393 44 H 2.974074 5.149003 2.536495 3.537146 2.445658 45 H 4.129237 4.682778 3.705466 2.400986 3.257589 46 H 4.353812 7.444585 6.383874 2.543406 3.054628 47 H 4.509130 8.582317 6.680160 3.827615 2.512437 48 H 3.205709 7.596793 5.765312 3.648890 2.477319 36 37 38 39 40 36 H 0.000000 37 H 2.273983 0.000000 38 H 4.692031 2.451522 0.000000 39 H 6.299274 4.942258 4.289209 0.000000 40 H 4.762240 4.283876 4.941789 2.467612 0.000000 41 H 8.167060 8.823512 10.119266 7.347273 5.423239 42 H 10.994015 12.199007 13.887726 11.567874 9.469209 43 H 9.618145 11.089614 13.055904 11.494785 9.193121 44 H 5.523293 6.697444 8.672937 8.005510 5.802355 45 H 4.835356 5.483242 7.195940 6.347085 4.308670 46 H 5.795500 6.801769 8.356776 6.272087 3.950701 47 H 5.420306 6.937329 8.816117 7.477119 5.105448 48 H 6.712991 8.069799 9.854471 7.980590 5.612630 41 42 43 44 45 41 H 0.000000 42 H 4.276689 0.000000 43 H 4.941035 2.517471 0.000000 44 H 4.662037 6.252184 4.718743 0.000000 45 H 4.476264 7.179899 6.117016 1.768268 0.000000 46 H 3.356652 6.429658 6.188344 4.648863 4.332419 47 H 4.710837 6.817610 6.084959 4.764101 4.908267 48 H 3.310818 5.102976 4.710584 4.427316 4.779806 46 47 48 46 H 0.000000 47 H 1.769691 0.000000 48 H 1.768628 1.767178 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388560 0.0703019 0.0657858 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8769695514 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.8371097358 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= -0.029982 0.001753 0.002640 Rot= 1.000000 0.000110 -0.000332 0.000700 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= 39596067. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1883. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1366 30. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1883. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 3187 2641. Error on total polarization charges = 0.01045 SCF Done: E(RPW6B95D3) = -1797.55963254 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000075965 0.000098694 0.000362487 2 9 -0.000030055 -0.000139321 -0.000027650 3 9 -0.000134037 0.000086198 0.000103188 4 8 -0.000188784 -0.000254035 0.000111125 5 7 -0.000886488 -0.000552450 -0.000013987 6 7 -0.000149235 0.000904911 -0.000427949 7 7 -0.000039178 -0.000502478 0.000282771 8 7 0.000250213 -0.000068756 -0.000205119 9 7 0.000302261 -0.000092775 0.000165122 10 6 0.001564752 -0.000017895 0.000221571 11 6 -0.000330041 0.000212348 -0.000193351 12 6 -0.000228967 0.000405991 0.000089153 13 6 0.000602570 -0.000311085 0.000232424 14 6 -0.000574599 -0.000111012 -0.000019825 15 6 -0.000017118 0.000040167 -0.000100712 16 6 0.000386142 -0.000242132 0.000137717 17 6 -0.000085666 -0.000047552 0.000127665 18 6 -0.000287463 0.000251983 -0.000115620 19 6 -0.000633007 0.000169226 -0.000336134 20 6 -0.000214995 0.000154755 -0.000063496 21 6 -0.000151389 -0.000009897 0.000445463 22 6 -0.000458412 0.000214399 0.000271015 23 6 0.000378113 -0.000092148 -0.000073490 24 6 0.000113216 0.000018929 -0.000395471 25 6 0.000520411 -0.000223783 -0.000120541 26 6 -0.000039831 0.000374046 0.000103400 27 6 0.000008867 0.000027302 -0.000083667 28 6 0.000406660 -0.000291759 -0.000412314 29 6 -0.000285501 0.000264435 0.000210273 30 6 0.000007238 0.000115634 -0.000125313 31 6 0.000098565 -0.000320518 -0.000163517 32 1 0.000137891 0.000027785 0.000014797 33 1 -0.000021543 -0.000143314 0.000159852 34 1 0.000040847 0.000341314 -0.000132880 35 1 0.000017511 -0.000162224 0.000022927 36 1 -0.000074173 -0.000024270 0.000052622 37 1 0.000053716 -0.000095688 0.000085557 38 1 -0.000143528 0.000057523 0.000025396 39 1 0.000048847 -0.000006503 -0.000155112 40 1 0.000075797 -0.000062613 0.000044097 41 1 -0.000055595 0.000001484 -0.000010939 42 1 0.000010585 -0.000006873 -0.000063952 43 1 0.000015391 -0.000018024 -0.000014395 44 1 0.000026197 -0.000226169 0.000173668 45 1 -0.000065284 0.000086493 -0.000083312 46 1 -0.000005807 -0.000000813 0.000025533 47 1 0.000122582 0.000175265 0.000001783 48 1 -0.000011711 -0.000004795 -0.000130861 ------------------------------------------------------------------- Cartesian Forces: Max 0.001564752 RMS 0.000269580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001049786 RMS 0.000191565 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= -3.33D-05 DEPred=-4.85D-05 R= 6.86D-01 TightC=F SS= 1.41D+00 RLast= 9.39D-02 DXNew= 2.1213D-01 2.8175D-01 Trust test= 6.86D-01 RLast= 9.39D-02 DXMaxT set to 2.12D-01 ITU= 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00283 0.00311 0.00387 0.00783 0.01011 Eigenvalues --- 0.01122 0.01238 0.01391 0.01630 0.01731 Eigenvalues --- 0.01747 0.01824 0.01847 0.01972 0.02008 Eigenvalues --- 0.02118 0.02124 0.02177 0.02185 0.02193 Eigenvalues --- 0.02226 0.02228 0.02231 0.02256 0.02262 Eigenvalues --- 0.02263 0.02272 0.02282 0.02297 0.02301 Eigenvalues --- 0.02313 0.02317 0.02337 0.02400 0.02500 Eigenvalues --- 0.02548 0.02585 0.03525 0.04503 0.04982 Eigenvalues --- 0.05231 0.05465 0.05509 0.05634 0.05693 Eigenvalues --- 0.05948 0.07077 0.08137 0.09616 0.12833 Eigenvalues --- 0.15756 0.15848 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16014 0.16054 0.16184 0.17533 Eigenvalues --- 0.18871 0.19229 0.21171 0.21988 0.22279 Eigenvalues --- 0.22458 0.22910 0.23468 0.23530 0.23738 Eigenvalues --- 0.23927 0.24565 0.24588 0.24938 0.24995 Eigenvalues --- 0.24998 0.25000 0.25105 0.25619 0.25955 Eigenvalues --- 0.26533 0.29199 0.29524 0.30235 0.30760 Eigenvalues --- 0.31150 0.33423 0.34661 0.34885 0.34976 Eigenvalues --- 0.35045 0.35106 0.35234 0.35713 0.35837 Eigenvalues --- 0.35950 0.35992 0.36001 0.36016 0.36065 Eigenvalues --- 0.36219 0.36295 0.36390 0.36472 0.38030 Eigenvalues --- 0.38962 0.39625 0.41521 0.42175 0.42917 Eigenvalues --- 0.43637 0.44090 0.44762 0.46082 0.47066 Eigenvalues --- 0.47297 0.47432 0.47733 0.47832 0.48047 Eigenvalues --- 0.48409 0.48867 0.49868 0.51362 0.52708 Eigenvalues --- 0.53145 0.53896 0.54960 0.56479 0.60557 Eigenvalues --- 0.64336 0.67966 1.28707 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-2.98564141D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.61553 0.20068 0.21730 -0.03575 -0.00622 RFO-DIIS coefs: -0.04001 0.04847 Iteration 1 RMS(Cart)= 0.01010139 RMS(Int)= 0.00002315 Iteration 2 RMS(Cart)= 0.00003827 RMS(Int)= 0.00000043 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.26979 0.00039 0.00085 0.00039 0.00123 3.27103 R2 3.23574 -0.00023 -0.00001 -0.00031 -0.00032 3.23542 R3 2.56232 -0.00005 0.00005 -0.00019 -0.00014 2.56218 R4 2.54055 -0.00019 -0.00037 0.00007 -0.00030 2.54026 R5 2.65608 -0.00017 -0.00038 0.00001 -0.00036 2.65571 R6 1.83885 -0.00029 -0.00048 -0.00005 -0.00053 1.83832 R7 2.54805 0.00062 -0.00007 0.00060 0.00053 2.54859 R8 2.53690 -0.00010 0.00034 -0.00037 -0.00003 2.53687 R9 2.72600 0.00012 -0.00021 0.00023 0.00002 2.72602 R10 2.49271 -0.00006 -0.00019 0.00002 -0.00017 2.49254 R11 2.56173 0.00015 0.00031 0.00011 0.00042 2.56215 R12 2.49174 0.00062 -0.00042 0.00072 0.00030 2.49204 R13 2.45990 -0.00014 -0.00022 -0.00005 -0.00026 2.45964 R14 2.60034 0.00015 0.00008 0.00014 0.00022 2.60056 R15 2.19065 0.00034 0.00005 0.00013 0.00019 2.19083 R16 2.03588 0.00014 -0.00006 0.00022 0.00016 2.03604 R17 2.03582 -0.00008 -0.00003 -0.00003 -0.00005 2.03576 R18 2.92425 0.00030 0.00035 0.00000 0.00036 2.92461 R19 2.05313 -0.00013 -0.00004 -0.00018 -0.00021 2.05291 R20 2.05505 -0.00012 -0.00012 -0.00012 -0.00024 2.05481 R21 2.94638 0.00040 0.00047 0.00056 0.00103 2.94741 R22 2.86515 0.00049 0.00019 0.00069 0.00088 2.86603 R23 2.88975 -0.00004 -0.00002 -0.00006 -0.00008 2.88967 R24 2.83341 0.00024 0.00001 0.00032 0.00033 2.83374 R25 2.05963 -0.00012 -0.00007 -0.00020 -0.00027 2.05935 R26 2.05677 0.00001 -0.00004 0.00003 -0.00001 2.05676 R27 2.05719 -0.00020 -0.00007 -0.00024 -0.00031 2.05688 R28 2.05667 0.00012 0.00006 0.00013 0.00019 2.05686 R29 2.58395 -0.00003 -0.00009 -0.00003 -0.00012 2.58382 R30 2.03345 0.00009 0.00004 0.00011 0.00015 2.03360 R31 2.77046 -0.00014 -0.00005 -0.00019 -0.00024 2.77022 R32 2.69762 -0.00035 -0.00015 -0.00038 -0.00052 2.69710 R33 2.64258 0.00037 0.00007 0.00035 0.00042 2.64299 R34 2.64122 0.00054 0.00015 0.00051 0.00066 2.64188 R35 2.61051 -0.00032 -0.00003 -0.00026 -0.00029 2.61022 R36 2.04225 -0.00005 0.00002 -0.00008 -0.00006 2.04219 R37 2.64203 0.00057 0.00018 0.00052 0.00071 2.64274 R38 2.04109 0.00005 0.00001 0.00005 0.00006 2.04115 R39 2.64037 0.00032 0.00012 0.00032 0.00043 2.64080 R40 2.61279 -0.00035 -0.00009 -0.00030 -0.00039 2.61240 R41 2.04120 0.00010 0.00003 0.00011 0.00014 2.04134 R42 2.04049 -0.00003 0.00000 -0.00003 -0.00003 2.04046 R43 2.62812 0.00026 0.00014 0.00028 0.00042 2.62854 R44 2.62699 -0.00012 -0.00015 -0.00005 -0.00020 2.62679 R45 2.61197 0.00028 0.00006 0.00021 0.00027 2.61224 R46 2.03737 -0.00004 0.00004 -0.00007 -0.00003 2.03734 R47 2.61121 0.00023 0.00023 0.00017 0.00040 2.61161 R48 2.62342 -0.00017 -0.00020 -0.00013 -0.00033 2.62309 R49 2.04000 0.00006 0.00005 0.00007 0.00011 2.04011 R50 2.60836 0.00006 0.00006 0.00008 0.00015 2.60850 R51 2.04066 -0.00002 -0.00002 -0.00003 -0.00004 2.04061 A1 1.56191 0.00011 -0.00012 0.00024 0.00012 1.56203 A2 1.85520 -0.00021 0.00028 -0.00078 -0.00050 1.85470 A3 1.91713 -0.00055 0.00008 -0.00110 -0.00102 1.91610 A4 2.12791 0.00009 -0.00110 0.00076 -0.00034 2.12757 A5 2.23541 0.00047 0.00102 0.00037 0.00139 2.23680 A6 1.78220 0.00103 -0.00024 0.00221 0.00198 1.78418 A7 1.78344 0.00072 -0.00020 0.00163 0.00143 1.78487 A8 1.95885 -0.00027 -0.00025 -0.00043 -0.00068 1.95816 A9 2.01432 -0.00105 0.00030 -0.00246 -0.00216 2.01216 A10 2.11970 0.00054 -0.00009 0.00129 0.00120 2.12090 A11 2.14914 0.00051 -0.00021 0.00116 0.00095 2.15009 A12 1.92765 -0.00015 0.00006 -0.00028 -0.00022 1.92743 A13 2.13964 -0.00012 -0.00039 -0.00046 -0.00085 2.13879 A14 2.21585 0.00026 0.00032 0.00074 0.00106 2.21691 A15 1.97232 -0.00011 0.00006 -0.00069 -0.00063 1.97170 A16 1.87525 0.00024 0.00142 0.00086 0.00228 1.87753 A17 1.88649 -0.00008 -0.00132 0.00008 -0.00123 1.88525 A18 1.93294 0.00001 0.00025 -0.00000 0.00024 1.93319 A19 1.89533 0.00003 -0.00013 0.00023 0.00010 1.89543 A20 1.89990 -0.00009 -0.00034 -0.00049 -0.00083 1.89908 A21 1.91258 -0.00013 0.00034 -0.00011 0.00022 1.91280 A22 1.92888 0.00007 -0.00017 0.00006 -0.00011 1.92876 A23 1.86707 0.00011 -0.00052 0.00080 0.00028 1.86735 A24 1.90058 0.00002 0.00029 -0.00037 -0.00008 1.90050 A25 1.94066 0.00011 0.00034 -0.00059 -0.00025 1.94041 A26 1.91416 -0.00018 -0.00029 0.00024 -0.00005 1.91411 A27 1.94339 -0.00019 -0.00039 -0.00033 -0.00072 1.94267 A28 1.91722 -0.00001 -0.00002 -0.00001 -0.00003 1.91719 A29 1.87791 0.00010 0.00029 0.00038 0.00067 1.87858 A30 1.91376 0.00023 0.00060 0.00057 0.00118 1.91494 A31 1.91250 -0.00005 -0.00013 -0.00041 -0.00054 1.91196 A32 1.89825 -0.00009 -0.00037 -0.00022 -0.00059 1.89766 A33 1.91812 -0.00001 -0.00001 0.00006 0.00004 1.91817 A34 1.92704 -0.00012 -0.00004 -0.00048 -0.00052 1.92653 A35 1.92857 0.00009 -0.00009 0.00030 0.00022 1.92878 A36 1.89822 0.00005 0.00018 0.00005 0.00023 1.89846 A37 1.89690 -0.00001 0.00004 0.00017 0.00021 1.89711 A38 1.89433 0.00000 -0.00008 -0.00010 -0.00018 1.89415 A39 1.98584 -0.00000 0.00006 -0.00002 0.00003 1.98588 A40 2.15299 -0.00016 -0.00127 -0.00012 -0.00139 2.15160 A41 2.14427 0.00016 0.00123 0.00015 0.00137 2.14565 A42 1.92984 -0.00021 -0.00009 -0.00041 -0.00051 1.92934 A43 2.10564 0.00008 0.00051 0.00011 0.00063 2.10627 A44 2.24755 0.00013 -0.00043 0.00030 -0.00013 2.24743 A45 1.98828 0.00038 0.00040 0.00063 0.00103 1.98931 A46 2.08619 -0.00020 -0.00001 -0.00032 -0.00034 2.08586 A47 2.20868 -0.00018 -0.00039 -0.00031 -0.00070 2.20798 A48 2.11566 -0.00010 -0.00013 -0.00023 -0.00036 2.11530 A49 2.09211 -0.00011 -0.00010 -0.00018 -0.00028 2.09183 A50 2.07542 0.00021 0.00023 0.00041 0.00064 2.07605 A51 2.10855 -0.00013 -0.00013 -0.00024 -0.00038 2.10817 A52 2.09725 0.00019 -0.00012 0.00043 0.00032 2.09756 A53 2.07729 -0.00006 0.00025 -0.00018 0.00006 2.07735 A54 2.09029 -0.00014 -0.00010 -0.00029 -0.00039 2.08990 A55 2.10053 -0.00008 0.00001 -0.00032 -0.00032 2.10021 A56 2.09234 0.00022 0.00009 0.00061 0.00070 2.09304 A57 2.09438 -0.00019 -0.00015 -0.00034 -0.00049 2.09388 A58 2.09520 -0.00011 -0.00006 -0.00028 -0.00034 2.09486 A59 2.09360 0.00030 0.00021 0.00062 0.00083 2.09444 A60 2.09048 -0.00020 -0.00013 -0.00044 -0.00057 2.08991 A61 2.09216 0.00023 0.00010 0.00061 0.00071 2.09287 A62 2.10055 -0.00003 0.00003 -0.00017 -0.00014 2.10041 A63 2.10803 -0.00004 -0.00008 -0.00006 -0.00014 2.10789 A64 2.08153 0.00012 -0.00011 0.00037 0.00025 2.08178 A65 2.09361 -0.00009 0.00019 -0.00031 -0.00011 2.09349 A66 2.10284 0.00038 0.00007 0.00068 0.00074 2.10358 A67 2.13469 -0.00017 0.00013 -0.00029 -0.00016 2.13453 A68 2.04565 -0.00022 -0.00020 -0.00040 -0.00059 2.04505 A69 2.08872 0.00008 0.00019 0.00019 0.00038 2.08910 A70 2.09079 -0.00006 -0.00008 -0.00005 -0.00013 2.09066 A71 2.10367 -0.00002 -0.00011 -0.00014 -0.00025 2.10342 A72 2.06795 0.00008 0.00016 0.00005 0.00021 2.06816 A73 2.07430 0.00005 0.00008 0.00006 0.00014 2.07444 A74 2.14094 -0.00014 -0.00024 -0.00011 -0.00035 2.14059 A75 2.06224 0.00005 0.00014 0.00002 0.00016 2.06240 A76 2.10042 -0.00005 -0.00025 0.00002 -0.00023 2.10019 A77 2.12051 -0.00000 0.00012 -0.00004 0.00008 2.12059 A78 2.07803 -0.00003 -0.00008 -0.00007 -0.00015 2.07788 A79 2.12166 -0.00001 0.00013 -0.00006 0.00006 2.12172 A80 2.08349 0.00004 -0.00004 0.00013 0.00009 2.08358 A81 2.07409 -0.00019 0.00003 -0.00029 -0.00026 2.07383 A82 2.05817 -0.00007 -0.00024 -0.00008 -0.00032 2.05786 A83 2.15077 0.00025 0.00020 0.00036 0.00056 2.15133 A84 3.13969 0.00016 -0.00020 0.00366 0.00346 3.14316 A85 3.14389 -0.00016 -0.00086 -0.00207 -0.00293 3.14096 D1 0.00217 -0.00007 -0.00127 -0.00013 -0.00140 0.00077 D2 3.13054 -0.00002 -0.00047 0.00070 0.00023 3.13077 D3 0.00392 0.00007 0.00124 0.00022 0.00146 0.00538 D4 -3.12089 0.00004 0.00158 0.00016 0.00174 -3.11916 D5 1.25776 -0.00016 -0.00880 -0.00115 -0.00995 1.24781 D6 -0.83678 -0.00015 -0.00926 -0.00066 -0.00992 -0.84670 D7 -2.91973 -0.00004 -0.00851 -0.00145 -0.00996 -2.92970 D8 0.00739 -0.00004 -0.00020 -0.00036 -0.00057 0.00682 D9 3.07546 0.00002 -0.00012 -0.00004 -0.00016 3.07530 D10 -0.00897 0.00003 0.00010 0.00034 0.00044 -0.00853 D11 -3.14095 0.00006 0.00094 0.00075 0.00169 -3.13926 D12 -3.07127 -0.00000 0.00013 -0.00003 0.00010 -3.07117 D13 0.07993 0.00003 0.00097 0.00039 0.00136 0.08129 D14 -1.34786 0.00008 -0.00548 -0.00052 -0.00601 -1.35387 D15 2.79781 -0.00003 -0.00684 -0.00068 -0.00752 2.79029 D16 0.75012 -0.00001 -0.00650 -0.00061 -0.00711 0.74301 D17 1.70584 0.00009 -0.00545 -0.00020 -0.00565 1.70019 D18 -0.43167 -0.00002 -0.00681 -0.00036 -0.00716 -0.43884 D19 -2.47936 0.00000 -0.00647 -0.00029 -0.00675 -2.48612 D20 -0.00371 0.00004 0.00025 0.00030 0.00055 -0.00316 D21 3.13029 -0.00000 0.00019 -0.00018 0.00000 3.13029 D22 -0.00140 -0.00003 -0.00019 -0.00011 -0.00031 -0.00170 D23 -3.13525 0.00002 -0.00013 0.00038 0.00025 -3.13501 D24 0.00612 0.00000 0.00005 -0.00013 -0.00008 0.00604 D25 3.13758 -0.00003 -0.00085 -0.00057 -0.00142 3.13616 D26 -0.00765 0.00005 0.00093 0.00000 0.00093 -0.00672 D27 -3.13610 0.00000 0.00015 -0.00082 -0.00067 -3.13677 D28 0.01087 0.00001 0.00007 0.00018 0.00025 0.01111 D29 -3.13889 -0.00002 -0.00070 -0.00012 -0.00083 -3.13972 D30 1.25864 -0.00015 -0.00873 0.00044 -0.00828 1.25035 D31 -2.91281 -0.00012 -0.00855 0.00021 -0.00833 -2.92114 D32 -0.80177 -0.00027 -0.00850 -0.00011 -0.00861 -0.81038 D33 -2.91959 0.00010 -0.00668 0.00107 -0.00560 -2.92519 D34 -0.80785 0.00012 -0.00649 0.00084 -0.00565 -0.81350 D35 1.30319 -0.00002 -0.00645 0.00052 -0.00593 1.29726 D36 -0.83428 0.00000 -0.00702 0.00062 -0.00641 -0.84069 D37 1.27746 0.00003 -0.00684 0.00039 -0.00646 1.27100 D38 -2.89469 -0.00012 -0.00680 0.00007 -0.00674 -2.90142 D39 -0.98182 -0.00016 -0.00049 -0.00072 -0.00121 -0.98303 D40 1.14162 0.00001 -0.00001 -0.00022 -0.00022 1.14140 D41 -3.07783 -0.00004 -0.00029 -0.00026 -0.00055 -3.07838 D42 -3.08355 -0.00006 -0.00099 -0.00038 -0.00136 -3.08491 D43 -0.96011 0.00011 -0.00050 0.00012 -0.00037 -0.96048 D44 1.10363 0.00006 -0.00078 0.00008 -0.00071 1.10292 D45 1.07243 -0.00009 -0.00140 0.00044 -0.00097 1.07146 D46 -3.08731 0.00007 -0.00092 0.00094 0.00002 -3.08729 D47 -1.02358 0.00002 -0.00120 0.00089 -0.00031 -1.02389 D48 0.09226 -0.00006 -0.00452 -0.00007 -0.00459 0.08767 D49 -3.05418 -0.00015 -0.00567 -0.00093 -0.00661 -3.06079 D50 2.17998 -0.00009 -0.00424 -0.00005 -0.00429 2.17568 D51 -0.96647 -0.00018 -0.00539 -0.00091 -0.00631 -0.97278 D52 -2.00016 -0.00011 -0.00385 -0.00074 -0.00459 -2.00476 D53 1.13658 -0.00020 -0.00501 -0.00160 -0.00661 1.12997 D54 1.01591 0.00005 0.00080 0.00086 0.00167 1.01757 D55 3.10990 0.00003 0.00100 0.00066 0.00166 3.11156 D56 -1.07741 0.00001 0.00082 0.00042 0.00124 -1.07617 D57 -1.10955 0.00002 0.00067 0.00070 0.00137 -1.10817 D58 0.98445 0.00000 0.00087 0.00050 0.00136 0.98582 D59 3.08032 -0.00002 0.00069 0.00026 0.00095 3.08127 D60 3.09136 0.00002 0.00084 0.00087 0.00170 3.09306 D61 -1.09783 -0.00000 0.00103 0.00066 0.00170 -1.09613 D62 0.99804 -0.00002 0.00086 0.00042 0.00128 0.99932 D63 2.30227 -0.00001 0.00307 -0.00069 0.00238 2.30465 D64 -0.85372 0.00005 0.00393 0.00022 0.00414 -0.84958 D65 -1.83986 -0.00009 0.00297 -0.00073 0.00224 -1.83762 D66 1.28733 -0.00004 0.00383 0.00018 0.00400 1.29134 D67 0.25115 -0.00007 0.00294 -0.00101 0.00193 0.25309 D68 -2.90483 -0.00002 0.00380 -0.00011 0.00369 -2.90114 D69 -0.00905 -0.00006 -0.00102 -0.00027 -0.00129 -0.01034 D70 3.14139 -0.00003 -0.00018 0.00006 -0.00013 3.14126 D71 3.11403 -0.00003 -0.00137 -0.00021 -0.00158 3.11245 D72 -0.01872 0.00001 -0.00054 0.00012 -0.00042 -0.01914 D73 2.92652 0.00009 -0.00710 0.00182 -0.00527 2.92125 D74 -0.21375 0.00007 -0.00737 0.00166 -0.00571 -0.21946 D75 -0.22436 0.00005 -0.00797 0.00148 -0.00649 -0.23085 D76 2.91856 0.00004 -0.00824 0.00132 -0.00692 2.91163 D77 3.13692 -0.00001 -0.00088 -0.00008 -0.00095 3.13597 D78 -0.02023 0.00001 -0.00125 0.00037 -0.00088 -0.02110 D79 -0.00599 0.00000 -0.00061 0.00009 -0.00052 -0.00651 D80 3.12005 0.00003 -0.00098 0.00053 -0.00044 3.11961 D81 -3.13977 0.00001 0.00080 -0.00002 0.00079 -3.13898 D82 -0.00505 0.00000 0.00062 -0.00005 0.00057 -0.00447 D83 0.00312 -0.00001 0.00054 -0.00018 0.00036 0.00348 D84 3.13784 -0.00001 0.00036 -0.00021 0.00015 3.13799 D85 0.00496 -0.00000 0.00022 0.00004 0.00027 0.00522 D86 3.13825 0.00002 0.00010 0.00025 0.00035 3.13860 D87 -3.12126 -0.00003 0.00059 -0.00041 0.00019 -3.12107 D88 0.01203 -0.00001 0.00047 -0.00019 0.00027 0.01231 D89 3.13739 0.00002 0.00027 0.00016 0.00044 3.13783 D90 -0.00102 0.00000 0.00024 -0.00008 0.00015 -0.00086 D91 0.00406 0.00000 0.00040 -0.00004 0.00036 0.00442 D92 -3.13435 -0.00001 0.00036 -0.00029 0.00007 -3.13427 D93 -3.14021 -0.00002 -0.00034 -0.00025 -0.00060 -3.14081 D94 0.00388 -0.00001 -0.00019 -0.00006 -0.00026 0.00362 D95 -0.00180 -0.00000 -0.00031 -0.00001 -0.00032 -0.00212 D96 -3.14090 0.00001 -0.00016 0.00019 0.00002 -3.14088 D97 0.00072 0.00001 -0.00008 0.00014 0.00006 0.00078 D98 -3.13395 0.00001 0.00010 0.00016 0.00027 -3.13368 D99 3.13981 -0.00000 -0.00023 -0.00005 -0.00028 3.13952 D100 0.00514 -0.00000 -0.00005 -0.00003 -0.00007 0.00506 D101 3.13426 -0.00001 -0.00053 -0.00033 -0.00086 3.13341 D102 -0.00920 -0.00002 -0.00065 0.00013 -0.00052 -0.00972 D103 -0.00272 0.00007 0.00057 0.00049 0.00106 -0.00166 D104 3.13701 0.00006 0.00045 0.00095 0.00140 3.13840 D105 0.02693 -0.00005 0.00103 0.00048 0.00152 0.02845 D106 -3.13369 -0.00000 0.00047 -0.00006 0.00042 -3.13328 D107 -3.11936 -0.00013 -0.00008 -0.00035 -0.00043 -3.11979 D108 0.00320 -0.00009 -0.00064 -0.00089 -0.00153 0.00167 D109 -3.14140 -0.00003 -0.00016 -0.00025 -0.00041 3.14138 D110 -0.00161 -0.00000 -0.00021 0.00028 0.00008 -0.00154 D111 0.00208 -0.00002 -0.00003 -0.00072 -0.00075 0.00133 D112 -3.14132 0.00001 -0.00008 -0.00018 -0.00027 -3.14159 D113 -3.13789 -0.00003 -0.00017 -0.00014 -0.00032 -3.13820 D114 -0.00170 0.00003 0.00004 0.00046 0.00050 -0.00120 D115 0.00552 -0.00005 -0.00012 -0.00068 -0.00080 0.00472 D116 -3.14148 0.00000 0.00009 -0.00007 0.00002 -3.14147 D117 -0.00495 0.00004 0.00007 0.00029 0.00036 -0.00460 D118 3.13337 0.00007 0.00016 0.00054 0.00070 3.13407 D119 -3.14107 -0.00002 -0.00014 -0.00033 -0.00047 -3.14154 D120 -0.00275 0.00001 -0.00005 -0.00007 -0.00012 -0.00287 D121 3.12342 0.00008 -0.00023 -0.00003 -0.00026 3.12315 D122 0.00069 0.00003 0.00032 0.00050 0.00083 0.00152 D123 -0.01498 0.00005 -0.00032 -0.00029 -0.00060 -0.01558 D124 -3.13770 0.00001 0.00023 0.00025 0.00049 -3.13722 Item Value Threshold Converged? Maximum Force 0.001050 0.000002 NO RMS Force 0.000192 0.000001 NO Maximum Displacement 0.058180 0.000006 NO RMS Displacement 0.010105 0.000004 NO Predicted change in Energy=-1.487969D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904449 8.093725 6.703966 2 9 0 -1.697394 11.031241 3.031069 3 9 0 2.326047 9.167129 -0.069229 4 8 0 1.179828 8.322148 4.498148 5 7 0 1.074174 11.293538 4.982954 6 7 0 2.358712 11.083936 5.336361 7 7 0 2.150704 13.031304 4.209258 8 7 0 -0.478420 7.328874 6.512123 9 7 0 3.576628 4.006324 12.023877 10 6 0 2.959805 12.153304 4.851711 11 6 0 0.971070 12.450443 4.309812 12 6 0 0.043385 10.318192 5.242016 13 6 0 0.064138 9.137339 4.241848 14 6 0 -1.256011 8.321285 4.396551 15 6 0 -1.258889 7.091652 3.487549 16 6 0 -1.426997 7.895482 5.824172 17 6 0 -2.171712 7.365143 8.069097 18 6 0 -0.876187 7.025296 7.794087 19 6 0 2.819608 4.518001 11.310313 20 6 0 0.070435 6.383163 8.710901 21 6 0 -0.195022 6.294398 10.081218 22 6 0 0.699886 5.681629 10.936530 23 6 0 1.889333 5.148132 10.430231 24 6 0 2.168271 5.235194 9.063671 25 6 0 1.263492 5.847612 8.216669 26 6 0 0.194713 9.631103 2.813793 27 6 0 1.224349 9.172186 1.998917 28 6 0 1.321456 9.626288 0.696911 29 6 0 0.427792 10.529834 0.153857 30 6 0 -0.601622 10.997741 0.958928 31 6 0 -0.696048 10.542433 2.258611 32 1 0 4.019202 12.307556 4.973074 33 1 0 0.032106 12.819363 3.931954 34 1 0 0.992520 7.858368 5.332509 35 1 0 -2.083156 8.977001 4.125535 36 1 0 -2.729421 7.215352 8.977169 37 1 0 -1.101587 6.719616 10.487665 38 1 0 0.488714 5.619636 11.994003 39 1 0 3.087173 4.822024 8.674052 40 1 0 1.472272 5.910229 7.159133 41 1 0 1.940964 8.466660 2.387542 42 1 0 0.538950 10.859422 -0.868154 43 1 0 -1.326332 11.709781 0.593059 44 1 0 -0.912095 10.834077 5.209038 45 1 0 0.195697 9.926133 6.244733 46 1 0 -0.406228 6.456624 3.720577 47 1 0 -2.172545 6.517376 3.629580 48 1 0 -1.196668 7.389730 2.442566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.855528 0.000000 3 F 8.624758 5.410623 0.000000 4 O 4.647487 4.215438 4.784218 0.000000 5 N 5.387962 3.400036 5.622575 3.012534 0.000000 6 N 6.205850 4.665741 5.735470 3.117667 1.348653 7 N 7.493853 4.494023 5.767846 4.816868 2.185715 8 N 2.550964 5.226008 7.386367 2.791501 4.524099 9 N 9.328058 12.571212 13.207614 9.000422 10.437450 10 C 7.368888 5.124770 5.790901 4.239231 2.076541 11 C 6.303381 3.281770 5.638449 4.137858 1.342452 12 C 3.971811 2.902936 5.894473 2.414340 1.442546 13 C 3.995456 2.855844 4.868522 1.405344 2.493713 14 C 2.844872 3.066468 5.787036 2.437957 3.822031 15 C 3.749313 3.990116 5.459858 2.912520 5.033415 16 C 1.730954 4.208031 7.101732 2.955660 4.302359 17 C 1.712110 6.248758 9.471501 4.990026 5.957545 18 C 2.538455 6.277604 8.756340 4.095393 5.470308 19 C 8.171234 11.461740 12.302518 7.972829 9.433446 20 C 3.975393 7.549194 9.483086 4.768407 6.246348 21 C 4.688754 8.625509 10.846195 6.096938 7.252211 22 C 6.060037 9.841830 11.658467 6.975346 8.190158 23 C 6.748475 10.110548 11.250854 6.765160 8.252474 24 C 6.282666 9.215737 9.944590 5.599134 7.385989 25 C 4.970415 7.907421 8.989122 4.467407 6.336471 26 C 5.205937 2.363825 3.615200 2.349652 2.870958 27 C 6.351971 3.613587 2.343286 2.640208 3.664309 28 C 7.502782 4.066405 1.344246 4.021224 4.605544 29 C 7.742247 3.611949 2.347360 4.930750 4.931655 30 C 6.836796 2.344272 3.602706 4.781050 4.369047 31 C 5.534834 1.355847 4.055040 3.669346 3.334650 32 H 8.287902 6.170886 6.176882 4.916410 3.114726 33 H 6.216033 2.645778 5.883064 4.675766 2.125711 34 H 4.137953 4.753881 5.715761 0.972798 3.453875 35 H 2.846578 2.359358 6.088781 3.348841 4.008771 36 H 2.443282 7.140182 10.545355 6.047219 6.859497 37 H 4.410767 8.633997 11.366046 6.606609 7.480411 38 H 6.754196 10.695733 12.707559 7.998065 9.038293 39 H 7.105266 9.658661 9.793070 5.772955 7.717310 40 H 4.912283 7.301538 7.974054 3.603292 5.820159 41 H 6.499895 4.497650 2.583538 2.248304 3.934301 42 H 8.766019 4.498300 2.587635 5.970401 5.891552 43 H 7.273891 2.557733 4.499286 5.745138 5.020644 44 H 3.703217 2.323600 6.412829 3.345339 2.051215 45 H 3.630361 3.890077 6.706758 2.567459 2.057573 46 H 4.221589 4.803088 5.401369 2.569118 5.213532 47 H 3.531629 4.578096 6.398414 3.905127 5.931655 48 H 4.644530 3.722589 4.677369 3.277584 5.181700 6 7 8 9 10 6 N 0.000000 7 N 2.259617 0.000000 8 N 4.851003 6.688288 0.000000 9 N 9.813195 12.022969 7.606720 0.000000 10 C 1.318994 1.355829 6.152519 10.871693 0.000000 11 C 2.201520 1.318730 5.760353 11.730255 2.082550 12 C 2.440492 3.587249 3.289601 9.915499 3.467777 13 C 3.201916 4.417894 2.952806 9.961168 4.225265 14 C 4.645612 5.815933 2.462757 10.007467 5.715299 15 C 5.695917 6.886629 3.132643 10.284472 6.728940 16 C 4.973509 6.464098 1.301583 8.865560 6.190215 17 C 6.466994 8.104753 2.300591 7.743731 7.720785 18 C 5.742608 7.621365 1.376158 6.843455 7.047615 19 C 8.888871 11.106247 6.465340 1.159339 10.001552 20 C 6.222620 8.293979 2.455653 5.377599 7.519064 21 C 7.209362 9.239494 3.726781 4.820223 8.463300 22 C 7.956037 10.068703 4.865923 3.502087 9.165961 23 C 7.835918 10.045557 5.070844 2.586581 9.018771 24 C 6.938076 9.183952 4.230705 3.500916 8.138021 25 C 6.075753 8.273567 2.851994 4.820350 7.345894 26 C 3.627253 4.163483 4.408062 11.309338 4.261495 27 C 4.010000 4.542745 5.163937 11.520380 4.476305 28 C 4.972437 4.961691 6.506486 12.844063 5.131507 29 C 5.558221 5.066760 7.175995 13.905708 5.578223 30 C 5.285161 4.719675 6.656857 13.739388 5.401190 31 C 4.370049 4.254821 5.335419 12.503476 4.762807 32 H 2.094386 2.144413 6.883644 10.900466 1.077425 33 H 3.224462 2.147155 6.087970 12.478482 3.140224 34 H 3.502969 5.418704 1.958448 8.141884 4.748458 35 H 5.063148 5.862590 3.314710 10.914422 6.003972 36 H 7.355986 8.965149 3.340111 7.703671 8.588950 37 H 7.586626 9.478037 4.069946 5.622064 8.819515 38 H 8.813606 10.876455 5.823044 3.484090 9.990367 39 H 7.133189 9.391679 4.865356 3.482278 8.268868 40 H 5.556574 7.737683 2.497274 5.631954 6.820039 41 H 3.964868 4.919209 4.915298 10.743787 4.549891 42 H 6.469772 5.752821 8.244289 14.912978 6.344409 43 H 6.039051 5.187784 7.412599 14.630307 6.058366 44 H 3.282806 3.899757 3.764645 10.639966 4.106050 45 H 2.616157 4.196105 2.696607 8.937189 3.813278 46 H 5.627403 7.071289 2.925536 9.529528 6.712809 47 H 6.655739 7.839501 3.440587 10.479628 7.719994 48 H 5.887439 6.793634 4.132903 11.226456 6.765493 11 12 13 14 15 11 C 0.000000 12 C 2.505213 0.000000 13 C 3.435666 1.547637 0.000000 14 C 4.692266 2.528019 1.559702 0.000000 15 C 5.862207 3.896747 2.550334 1.529146 0.000000 16 C 5.365788 2.893174 2.503886 1.499549 2.476733 17 C 7.061839 4.649682 4.773629 3.903884 4.679596 18 C 6.707067 4.266362 4.238318 3.656105 4.324018 19 C 10.740006 8.841598 8.882234 8.881201 9.189855 20 C 7.549345 5.245793 5.249567 4.912167 5.436217 21 C 8.518555 6.298066 6.499825 6.127757 6.726358 22 C 9.476485 7.372666 7.560746 7.318787 7.830216 23 C 9.572172 7.553451 7.585591 7.507821 7.866982 24 C 8.723089 6.705002 6.550121 6.559853 6.803308 25 C 7.677656 5.506660 5.297165 5.201947 5.502237 26 C 3.284734 2.528094 1.516639 2.515024 3.002619 27 C 4.018875 3.636715 2.525479 3.553149 3.565266 28 C 4.599095 4.771811 3.792954 4.694008 4.568394 29 C 4.610407 5.107046 4.333931 5.070831 5.077351 30 C 3.976447 4.384366 3.831696 4.405553 4.699304 31 C 3.259940 3.081842 2.546645 3.133344 3.706072 32 H 3.122730 4.453877 5.121279 6.637064 7.567740 33 H 1.077280 2.823516 3.695180 4.701893 5.888195 34 H 4.704628 2.638140 1.920208 2.479153 3.010078 35 H 4.628936 2.750909 2.156411 1.089762 2.154293 36 H 7.929945 5.591730 5.824197 4.937214 5.684513 37 H 8.677796 6.463555 6.798127 6.300068 7.011759 38 H 10.292685 8.237965 8.523520 8.250105 8.807990 39 H 9.039760 7.159007 6.885138 7.028876 7.137176 40 H 7.151519 5.014698 4.572486 4.570402 4.726048 41 H 4.528393 3.895767 2.722267 3.778611 3.652359 42 H 5.434097 6.154080 5.413238 6.114012 6.033280 43 H 4.431804 5.042365 4.675952 5.094448 5.450664 44 H 2.639612 1.086355 2.183439 2.663182 4.133949 45 H 3.273723 1.087360 2.156630 2.845835 4.213333 46 H 6.178188 4.174762 2.771137 2.157784 1.088391 47 H 6.748800 4.685776 3.498833 2.163877 1.088454 48 H 5.813477 4.236809 2.807346 2.165497 1.088445 16 17 18 19 20 16 C 0.000000 17 C 2.423953 0.000000 18 C 2.222877 1.367300 0.000000 19 C 7.716137 6.597346 5.684124 0.000000 20 C 3.586449 2.530498 1.465938 4.218261 0.000000 21 C 4.712078 3.017023 2.495830 3.708672 1.398612 22 C 5.963303 4.393458 3.763562 2.446827 2.416979 23 C 6.305692 5.194437 4.256889 1.427242 2.791019 24 C 5.522449 4.935718 3.753003 2.446631 2.417270 25 C 4.142046 3.758364 2.478657 3.709446 1.398021 26 C 3.834672 6.192961 5.721921 10.257910 6.733531 27 C 4.826198 7.186495 6.527280 10.531304 7.359408 28 C 6.069472 8.465467 7.871766 11.873641 8.735385 29 C 6.521697 8.911998 8.506189 12.896876 9.515544 30 C 5.828881 8.137288 7.910443 12.682390 9.046495 31 C 4.500430 6.784873 6.560808 11.427463 7.714860 32 H 7.060585 8.505306 7.734677 10.113199 8.041303 33 H 5.473032 7.191751 7.022270 11.450893 8.016512 34 H 2.469245 4.212428 3.200850 7.087344 3.800000 35 H 2.117923 4.261175 4.327147 9.774498 5.691356 36 H 3.478545 1.076137 2.206871 6.596286 2.933024 37 H 4.820448 2.722378 2.720222 4.571611 2.154931 38 H 6.849542 5.052677 4.634450 2.667227 3.396570 39 H 6.160008 5.872759 4.619196 2.667188 3.396943 40 H 3.758871 4.027832 2.676155 4.581038 2.144015 41 H 4.845600 7.099825 6.264552 9.796926 6.915541 42 H 7.578728 9.971566 9.577973 13.918695 10.583699 43 H 6.474840 8.688020 8.602432 13.556181 9.809341 44 H 3.046122 4.669055 4.603323 9.541696 5.747960 45 H 2.633165 3.935937 3.458943 7.860846 4.318601 46 H 2.745431 4.780373 4.139775 8.471621 5.013575 47 H 2.696526 4.519737 4.391087 9.376180 5.555969 48 H 3.426967 5.710444 5.373482 10.149593 6.473851 21 22 23 24 25 21 C 0.000000 22 C 1.381269 0.000000 23 C 2.404219 1.398478 0.000000 24 C 2.782529 2.421376 1.397453 0.000000 25 C 2.409029 2.782597 2.404331 1.382423 0.000000 26 C 8.006308 9.046127 8.998827 7.891763 6.681928 27 C 8.695968 9.609369 9.366017 8.142582 7.050869 28 C 10.073054 10.990746 10.729114 9.486911 8.415968 29 C 10.811073 11.825615 11.691992 10.509389 9.361118 30 C 10.271462 11.380137 11.407382 10.323087 9.092705 31 C 8.915717 10.044020 10.127095 9.092852 7.834513 32 H 8.944881 9.512286 9.250636 8.377186 7.736002 33 H 8.968846 10.022837 10.223731 9.403050 8.275288 34 H 5.138725 6.019043 5.842639 4.710096 3.526322 35 H 6.799381 8.061914 8.377953 7.514049 6.142516 36 H 2.913806 4.236927 5.264758 5.283550 4.288639 37 H 1.080681 2.127018 3.379122 3.863061 3.392847 38 H 2.140453 1.080132 2.151611 3.399346 3.862706 39 H 3.862746 3.399539 2.150659 1.080229 2.141692 40 H 3.386154 3.862327 3.384497 2.137137 1.079766 41 H 8.274891 9.076447 8.700583 7.420562 6.426283 42 H 11.885576 12.891316 12.731688 11.529431 10.400828 43 H 10.983233 12.142141 12.254211 11.219795 9.959500 44 H 6.697837 7.870856 8.212115 7.462864 6.216418 45 H 5.297243 6.346888 6.573895 5.817420 4.654358 46 H 6.366214 7.341259 7.211186 6.055459 4.834635 47 H 6.751589 7.895623 8.038814 7.072200 5.770296 48 H 7.781521 8.869158 8.851608 7.733297 6.463032 26 27 28 29 30 26 C 0.000000 27 C 1.390963 0.000000 28 C 2.398075 1.382338 0.000000 29 C 2.817322 2.425275 1.382005 0.000000 30 C 2.437699 2.783595 2.376503 1.388082 0.000000 31 C 1.390038 2.373382 2.710821 2.386035 1.380361 32 H 5.143210 5.146587 5.722989 6.267645 6.259473 33 H 3.382562 4.296507 4.724792 4.435372 3.543840 34 H 3.181668 3.590640 4.972174 5.854407 5.614727 35 H 2.708727 3.937028 4.875286 4.948775 4.038035 36 H 7.236962 8.255755 9.528111 9.940051 9.117356 37 H 8.309360 9.136953 10.496606 11.119547 10.457014 38 H 10.022701 10.633132 12.015448 12.818065 12.324192 39 H 8.113951 8.182386 9.478053 10.594580 10.548452 40 H 5.861658 6.109800 7.456014 8.456096 8.284103 41 H 2.141730 1.078115 2.141672 3.396427 3.861613 42 H 3.896666 3.396563 2.140646 1.079580 2.158302 43 H 3.400903 3.862875 3.370833 2.159196 1.079845 44 H 2.899891 4.198946 5.177528 5.238579 4.264577 45 H 3.443602 4.433229 5.668825 6.125120 5.451954 46 H 3.355697 3.605159 4.708951 5.477966 5.318518 47 H 3.995587 4.609334 5.520319 5.911194 5.447371 48 H 2.664115 3.038963 3.793475 4.211569 3.946265 31 32 33 34 35 31 C 0.000000 32 H 5.719926 0.000000 33 H 2.917995 4.152447 0.000000 34 H 4.416369 5.393077 5.243608 0.000000 35 H 2.803578 7.003549 4.390393 3.488252 0.000000 36 H 7.768082 9.354531 8.030266 5.248796 5.201867 37 H 9.082716 9.373274 9.026046 5.679584 6.821727 38 H 10.973397 10.319208 10.818557 7.045654 8.933040 39 H 9.391152 8.402328 9.786642 4.977235 8.042708 40 H 7.083364 7.224369 7.760470 2.713294 5.590069 41 H 3.358465 5.075089 4.997496 3.153157 4.413004 42 H 3.376738 6.951920 5.209539 6.903642 5.946081 43 H 2.129324 6.936613 3.771571 6.532445 4.529818 44 H 2.972668 5.152136 2.542404 3.535201 2.448284 45 H 4.130885 4.680543 3.707626 2.396400 3.253464 46 H 4.349158 7.442216 6.381321 2.553371 3.054239 47 H 4.501187 8.583059 6.683334 3.836125 2.510720 48 H 3.197499 7.602223 5.762732 3.655672 2.477433 36 37 38 39 40 36 H 0.000000 37 H 2.275345 0.000000 38 H 4.690841 2.451136 0.000000 39 H 6.297037 4.943255 4.290717 0.000000 40 H 4.760549 4.284739 4.942449 2.467200 0.000000 41 H 8.173216 8.827303 10.124163 7.356452 5.433516 42 H 10.995085 12.197704 13.888591 11.575721 9.476441 43 H 9.615709 11.084019 13.052424 11.498812 9.196756 44 H 5.531425 6.695416 8.671124 8.009073 5.807956 45 H 4.834342 5.474227 7.189289 6.349343 4.311990 46 H 5.796952 6.807802 8.363673 6.277952 3.956131 47 H 5.421622 6.944147 8.823367 7.482350 5.109899 48 H 6.714222 8.073519 9.859193 7.985978 5.617666 41 42 43 44 45 41 H 0.000000 42 H 4.276740 0.000000 43 H 4.940974 2.517445 0.000000 44 H 4.658910 6.248075 4.716536 0.000000 45 H 4.478163 7.182063 6.118774 1.767549 0.000000 46 H 3.365492 6.429187 6.182525 4.651184 4.332571 47 H 4.718403 6.814336 6.074340 4.766270 4.905836 48 H 3.317762 5.100196 4.701099 4.426949 4.777919 46 47 48 46 H 0.000000 47 H 1.769703 0.000000 48 H 1.768840 1.767014 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2387060 0.0703786 0.0657685 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5137881322 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4739388960 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= 0.008763 -0.000261 -0.001156 Rot= 1.000000 -0.000039 0.000077 -0.000228 Ang= -0.03 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3070. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2996 2892. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3070. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 1267 224. Error on total polarization charges = 0.01045 SCF Done: E(RPW6B95D3) = -1797.55965045 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 -0.000027537 0.000015856 0.000120935 2 9 0.000014662 0.000011936 -0.000024174 3 9 -0.000090097 0.000045422 0.000064049 4 8 -0.000129531 -0.000042940 -0.000042393 5 7 -0.000182126 -0.000246052 -0.000009521 6 7 -0.000043551 0.000199740 -0.000104314 7 7 -0.000110665 -0.000127202 0.000040678 8 7 0.000072900 -0.000081929 -0.000076175 9 7 0.000032250 -0.000072702 0.000126496 10 6 0.000339506 -0.000036252 0.000083471 11 6 0.000004575 0.000128796 -0.000093022 12 6 -0.000009724 0.000186831 0.000037294 13 6 0.000305898 -0.000158187 0.000117100 14 6 -0.000263031 -0.000045725 0.000007344 15 6 0.000011416 0.000015144 -0.000031325 16 6 0.000099472 -0.000036482 0.000035468 17 6 0.000003670 0.000044441 0.000063017 18 6 -0.000103655 0.000063008 -0.000031893 19 6 -0.000077091 0.000127799 -0.000270335 20 6 -0.000087987 0.000067303 -0.000034232 21 6 -0.000058084 -0.000026114 0.000162654 22 6 -0.000191561 0.000093897 0.000073333 23 6 0.000076629 -0.000075157 0.000057983 24 6 0.000043884 -0.000007732 -0.000138659 25 6 0.000214547 -0.000053860 -0.000028291 26 6 -0.000008718 0.000130605 0.000053143 27 6 0.000001847 0.000031387 -0.000004736 28 6 0.000213544 -0.000129426 -0.000194026 29 6 -0.000117790 0.000093827 0.000096190 30 6 0.000001055 0.000049451 -0.000046973 31 6 0.000011316 -0.000116865 -0.000054129 32 1 0.000028837 -0.000003060 0.000004052 33 1 0.000026484 0.000009719 0.000079812 34 1 0.000007519 0.000104552 -0.000050371 35 1 0.000006730 -0.000120416 0.000024668 36 1 -0.000034839 0.000017318 0.000008139 37 1 0.000024152 -0.000060707 0.000040124 38 1 -0.000052710 0.000017495 0.000008151 39 1 0.000016761 -0.000006350 -0.000057498 40 1 0.000027156 -0.000029969 0.000023333 41 1 -0.000017884 -0.000008004 0.000008409 42 1 0.000009719 -0.000002859 -0.000025323 43 1 0.000007732 -0.000005306 -0.000002614 44 1 0.000009761 -0.000075815 0.000028865 45 1 -0.000045902 0.000040839 -0.000007157 46 1 -0.000001032 0.000002066 0.000009031 47 1 0.000044701 0.000068239 0.000000288 48 1 -0.000003210 0.000003439 -0.000046867 ------------------------------------------------------------------- Cartesian Forces: Max 0.000339506 RMS 0.000091913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000218104 RMS 0.000058518 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= -1.79D-05 DEPred=-1.49D-05 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 3.93D-02 DXNew= 3.5676D-01 1.1776D-01 Trust test= 1.20D+00 RLast= 3.93D-02 DXMaxT set to 2.12D-01 ITU= 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00279 0.00311 0.00386 0.00755 0.01004 Eigenvalues --- 0.01054 0.01233 0.01338 0.01641 0.01733 Eigenvalues --- 0.01742 0.01813 0.01847 0.01975 0.02060 Eigenvalues --- 0.02116 0.02123 0.02184 0.02192 0.02222 Eigenvalues --- 0.02226 0.02227 0.02243 0.02256 0.02262 Eigenvalues --- 0.02265 0.02281 0.02292 0.02297 0.02300 Eigenvalues --- 0.02316 0.02317 0.02388 0.02492 0.02545 Eigenvalues --- 0.02579 0.02692 0.03687 0.04507 0.04977 Eigenvalues --- 0.05077 0.05442 0.05592 0.05637 0.05696 Eigenvalues --- 0.05943 0.07083 0.08062 0.09613 0.12805 Eigenvalues --- 0.15797 0.15849 0.15994 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16019 0.16055 0.16150 0.17237 Eigenvalues --- 0.18823 0.19196 0.21086 0.21996 0.22380 Eigenvalues --- 0.22502 0.22953 0.23373 0.23532 0.23729 Eigenvalues --- 0.23935 0.24473 0.24577 0.24872 0.24997 Eigenvalues --- 0.24998 0.25000 0.25031 0.25633 0.25864 Eigenvalues --- 0.26742 0.28716 0.29513 0.30205 0.30875 Eigenvalues --- 0.31141 0.33504 0.34855 0.34933 0.34979 Eigenvalues --- 0.35041 0.35097 0.35238 0.35314 0.35837 Eigenvalues --- 0.35948 0.35950 0.35995 0.36009 0.36039 Eigenvalues --- 0.36219 0.36274 0.36356 0.36476 0.37523 Eigenvalues --- 0.38938 0.39584 0.41334 0.42178 0.42919 Eigenvalues --- 0.43522 0.44074 0.44641 0.46076 0.46743 Eigenvalues --- 0.47176 0.47313 0.47473 0.47815 0.47955 Eigenvalues --- 0.48410 0.48854 0.49097 0.50113 0.52795 Eigenvalues --- 0.53105 0.53753 0.54541 0.56538 0.60261 Eigenvalues --- 0.64319 0.67188 1.28646 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.26459021D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.29944 0.48743 0.39603 0.06910 -0.27695 RFO-DIIS coefs: 0.03954 -0.02932 0.01472 Iteration 1 RMS(Cart)= 0.00653813 RMS(Int)= 0.00001307 Iteration 2 RMS(Cart)= 0.00002146 RMS(Int)= 0.00000112 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27103 0.00012 -0.00065 0.00081 0.00016 3.27119 R2 3.23542 -0.00007 0.00060 -0.00069 -0.00009 3.23533 R3 2.56218 -0.00002 0.00063 -0.00052 0.00012 2.56229 R4 2.54026 -0.00012 -0.00056 0.00016 -0.00040 2.53986 R5 2.65571 -0.00015 -0.00046 -0.00006 -0.00053 2.65519 R6 1.83832 -0.00009 -0.00020 -0.00001 -0.00021 1.83811 R7 2.54859 0.00010 -0.00068 0.00080 0.00013 2.54871 R8 2.53687 0.00006 0.00075 -0.00051 0.00024 2.53711 R9 2.72602 -0.00002 -0.00076 0.00042 -0.00033 2.72568 R10 2.49254 -0.00004 0.00004 -0.00005 -0.00001 2.49252 R11 2.56215 0.00006 -0.00036 0.00035 -0.00001 2.56214 R12 2.49204 0.00004 -0.00113 0.00101 -0.00012 2.49192 R13 2.45964 -0.00002 -0.00007 0.00005 -0.00002 2.45962 R14 2.60056 0.00006 -0.00036 0.00041 0.00006 2.60062 R15 2.19083 0.00013 -0.00033 0.00036 0.00002 2.19085 R16 2.03604 0.00002 -0.00025 0.00030 0.00005 2.03609 R17 2.03576 -0.00004 0.00004 -0.00012 -0.00008 2.03569 R18 2.92461 0.00011 -0.00033 0.00048 0.00015 2.92476 R19 2.05291 -0.00004 0.00037 -0.00037 -0.00000 2.05291 R20 2.05481 -0.00003 0.00044 -0.00043 0.00001 2.05482 R21 2.94741 0.00020 -0.00163 0.00238 0.00076 2.94817 R22 2.86603 0.00016 -0.00067 0.00112 0.00044 2.86648 R23 2.88967 -0.00002 0.00004 -0.00011 -0.00007 2.88960 R24 2.83374 0.00009 -0.00098 0.00120 0.00022 2.83396 R25 2.05935 -0.00009 0.00048 -0.00069 -0.00021 2.05915 R26 2.05676 0.00000 -0.00004 0.00004 -0.00000 2.05676 R27 2.05688 -0.00007 0.00039 -0.00055 -0.00016 2.05672 R28 2.05686 0.00005 -0.00021 0.00032 0.00012 2.05698 R29 2.58382 0.00000 0.00017 -0.00013 0.00005 2.58387 R30 2.03360 0.00002 -0.00019 0.00021 0.00003 2.03363 R31 2.77022 -0.00002 0.00026 -0.00027 -0.00000 2.77022 R32 2.69710 -0.00014 0.00073 -0.00094 -0.00021 2.69689 R33 2.64299 0.00015 -0.00063 0.00086 0.00023 2.64323 R34 2.64188 0.00022 -0.00089 0.00124 0.00034 2.64222 R35 2.61022 -0.00012 0.00029 -0.00056 -0.00027 2.60995 R36 2.04219 -0.00003 0.00018 -0.00023 -0.00005 2.04214 R37 2.64274 0.00022 -0.00087 0.00123 0.00035 2.64309 R38 2.04115 0.00002 -0.00002 0.00009 0.00006 2.04122 R39 2.64080 0.00010 -0.00060 0.00070 0.00010 2.64091 R40 2.61240 -0.00013 0.00042 -0.00064 -0.00022 2.61218 R41 2.04134 0.00004 -0.00011 0.00022 0.00011 2.04145 R42 2.04046 -0.00002 0.00006 -0.00011 -0.00006 2.04041 R43 2.62854 0.00008 -0.00050 0.00058 0.00008 2.62862 R44 2.62679 0.00000 0.00018 -0.00012 0.00005 2.62684 R45 2.61224 0.00010 -0.00021 0.00045 0.00023 2.61247 R46 2.03734 -0.00000 0.00003 -0.00005 -0.00003 2.03732 R47 2.61161 0.00008 -0.00036 0.00046 0.00010 2.61171 R48 2.62309 -0.00006 0.00025 -0.00031 -0.00006 2.62303 R49 2.04011 0.00002 -0.00011 0.00016 0.00005 2.04016 R50 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D115 0.00472 -0.00001 0.00072 -0.00115 -0.00044 0.00428 D116 -3.14147 -0.00000 -0.00009 -0.00026 -0.00035 3.14137 D117 -0.00460 0.00001 -0.00014 0.00013 -0.00000 -0.00460 D118 3.13407 0.00001 -0.00042 0.00038 -0.00004 3.13403 D119 -3.14154 -0.00001 0.00068 -0.00077 -0.00009 3.14155 D120 -0.00287 -0.00000 0.00040 -0.00053 -0.00013 -0.00301 D121 3.12315 -0.00000 0.00116 -0.00200 -0.00084 3.12231 D122 0.00152 0.00001 -0.00078 0.00115 0.00037 0.00189 D123 -0.01558 -0.00001 0.00144 -0.00224 -0.00080 -0.01638 D124 -3.13722 0.00001 -0.00050 0.00091 0.00041 -3.13681 Item Value Threshold Converged? Maximum Force 0.000218 0.000002 NO RMS Force 0.000059 0.000001 NO Maximum Displacement 0.031087 0.000006 NO RMS Displacement 0.006539 0.000004 NO Predicted change in Energy=-5.660235D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.903867 8.097912 6.705170 2 9 0 -1.699978 11.031557 3.029632 3 9 0 2.322959 9.168683 -0.072078 4 8 0 1.177844 8.322101 4.495347 5 7 0 1.075071 11.289228 4.985121 6 7 0 2.358261 11.073975 5.340276 7 7 0 2.160017 13.025389 4.219723 8 7 0 -0.480095 7.326692 6.510540 9 7 0 3.573570 4.012407 12.029478 10 6 0 2.964973 12.142330 4.860437 11 6 0 0.977837 12.449150 4.316056 12 6 0 0.040199 10.317304 5.239743 13 6 0 0.061682 9.136340 4.239601 14 6 0 -1.257846 8.318617 4.394841 15 6 0 -1.258077 7.088325 3.486789 16 6 0 -1.428468 7.894158 5.823030 17 6 0 -2.170621 7.370624 8.070657 18 6 0 -0.876454 7.026965 7.793879 19 6 0 2.823373 4.523673 11.308435 20 6 0 0.070721 6.385130 8.710326 21 6 0 -0.197451 6.289636 10.079789 22 6 0 0.698535 5.678070 10.934604 23 6 0 1.891873 5.152363 10.428797 24 6 0 2.173303 5.245676 9.063105 25 6 0 1.267413 5.856828 8.216570 26 6 0 0.191793 9.630861 2.811516 27 6 0 1.221509 9.172599 1.996300 28 6 0 1.318598 9.627238 0.694350 29 6 0 0.424878 10.531297 0.152102 30 6 0 -0.604548 10.998660 0.957418 31 6 0 -0.699082 10.542362 2.256727 32 1 0 4.024744 12.292052 4.984431 33 1 0 0.041026 12.823830 3.938637 34 1 0 0.991415 7.858965 5.330131 35 1 0 -2.086115 8.972362 4.122936 36 1 0 -2.727158 7.224880 8.980121 37 1 0 -1.107208 6.707967 10.486181 38 1 0 0.485114 5.610848 11.991339 39 1 0 3.095052 4.838474 8.673764 40 1 0 1.478321 5.924267 7.159782 41 1 0 1.938169 8.467093 2.384837 42 1 0 0.536157 10.861551 -0.869709 43 1 0 -1.329165 11.711052 0.592056 44 1 0 -0.913842 10.835580 5.202838 45 1 0 0.187037 9.924646 6.243047 46 1 0 -0.404522 6.454963 3.721071 47 1 0 -2.170854 6.512786 3.628690 48 1 0 -1.195450 7.385548 2.441521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.854400 0.000000 3 F 8.625390 5.410631 0.000000 4 O 4.646929 4.215606 4.784283 0.000000 5 N 5.382845 3.404590 5.623984 3.009034 0.000000 6 N 6.197571 4.670137 5.738027 3.111286 1.348720 7 N 7.490020 4.504581 5.772373 4.812645 2.185680 8 N 2.550948 5.227892 7.387889 2.792956 4.521851 9 N 9.327208 12.572828 13.213587 9.004227 10.431567 10 C 7.362312 5.132975 5.795210 4.233352 2.077272 11 C 6.301489 3.291678 5.641501 4.135781 1.342580 12 C 3.967456 2.902234 5.894554 2.414374 1.442370 13 C 3.993976 2.856452 4.868777 1.405065 2.493529 14 C 2.845297 3.069091 5.787758 2.437766 3.823018 15 C 3.753114 3.994164 5.460517 2.910860 5.033505 16 C 1.731037 4.209521 7.102811 2.956136 4.300733 17 C 1.712061 6.247869 9.472561 4.990027 5.950673 18 C 2.538232 6.277977 8.757652 4.096075 5.464838 19 C 8.171078 11.460883 12.302138 7.972075 9.424097 20 C 3.975229 7.549499 9.484269 4.769028 6.239876 21 C 4.688561 8.628332 10.849045 6.099864 7.250577 22 C 6.059789 9.843844 11.660625 6.977439 8.186771 23 C 6.748392 10.110092 11.251002 6.764829 8.243901 24 C 6.282736 9.213117 9.943035 5.596404 7.372964 25 C 4.970550 7.904907 8.988006 4.464649 6.323783 26 C 5.205150 2.363963 3.615327 2.349561 2.873139 27 C 6.351939 3.613666 2.343373 2.640169 3.665326 28 C 7.503199 4.066626 1.344034 4.021290 4.607844 29 C 7.742390 3.611849 2.347271 4.930648 4.935107 30 C 6.836509 2.344167 3.602634 4.780987 4.373551 31 C 5.533991 1.355908 4.055004 3.669309 3.339096 32 H 8.279940 6.179201 6.182215 4.909638 3.115481 33 H 6.217749 2.658877 5.886693 4.676307 2.125883 34 H 4.137759 4.754075 5.715963 0.972685 3.448585 35 H 2.846281 2.363197 6.089057 3.348874 4.013020 36 H 2.443116 7.138222 10.546297 6.046994 6.850979 37 H 4.410893 8.639729 11.370928 6.611882 7.484114 38 H 6.753833 10.699108 12.710700 8.001291 9.037651 39 H 7.105373 9.654160 9.789617 5.768059 7.700561 40 H 4.912736 7.296858 7.971164 3.597097 5.802979 41 H 6.499760 4.497593 2.583936 2.247970 3.933302 42 H 8.766428 4.498229 2.587407 5.970293 5.895115 43 H 7.273557 2.557536 4.499191 5.745065 5.025665 44 H 3.702975 2.319319 6.409381 3.345634 2.051578 45 H 3.619973 3.887430 6.709281 2.569884 2.057442 46 H 4.225027 4.806402 5.402908 2.567020 5.211251 47 H 3.537606 4.582564 6.398737 3.903651 5.932145 48 H 4.648102 3.727439 4.677281 3.275341 5.183038 6 7 8 9 10 6 N 0.000000 7 N 2.258972 0.000000 8 N 4.844369 6.685296 0.000000 9 N 9.802457 12.009341 7.607587 0.000000 10 C 1.318987 1.355826 6.146682 10.856389 0.000000 11 C 2.201296 1.318667 5.760286 11.722344 2.083075 12 C 2.440506 3.587171 3.290804 9.916499 3.468270 13 C 3.200030 4.419063 2.953897 9.963445 4.224987 14 C 4.643498 5.819464 2.462721 10.008682 5.715747 15 C 5.691988 6.889796 3.131317 10.285117 6.727854 16 C 4.968260 6.463541 1.301575 8.866136 6.186750 17 C 6.456049 8.096943 2.300820 7.742456 7.710318 18 C 5.732525 7.614186 1.376189 6.843287 7.037655 19 C 8.873653 11.089141 6.464489 1.159350 9.982017 20 C 6.210906 8.283943 2.455401 5.377410 7.506243 21 C 7.203093 9.234089 3.727588 4.817434 8.455565 22 C 7.947766 10.060251 4.866155 3.498430 9.155265 23 C 7.821513 10.030406 5.070176 2.586462 9.000990 24 C 6.918290 9.164195 4.229272 3.504436 8.114986 25 C 6.056537 8.255895 2.850407 4.822709 7.324812 26 C 3.629159 4.168907 4.409468 11.312572 4.265687 27 C 4.011186 4.546252 5.165383 11.524949 4.479090 28 C 4.975798 4.968267 6.508138 12.848983 5.137365 29 C 5.563238 5.077081 7.177618 13.909790 5.587122 30 C 5.290875 4.732134 6.658528 13.742450 5.411379 31 C 4.374726 4.265351 5.336985 12.506100 4.771216 32 H 2.094636 2.144707 6.875854 10.880660 1.077453 33 H 3.224308 2.147035 6.091369 12.473241 3.140641 34 H 3.493517 5.412077 1.960107 8.145231 4.739489 35 H 5.064699 5.870778 3.314842 10.915430 6.008835 36 H 7.343399 8.954987 3.340433 7.701801 8.576332 37 H 7.586293 9.479086 4.072077 5.617606 8.818387 38 H 8.808580 10.871004 5.823651 3.477791 9.982971 39 H 7.108901 9.366875 4.863378 3.488866 8.240430 40 H 5.532124 7.715866 2.494735 5.635532 6.794220 41 H 3.963197 4.918749 4.916293 10.748855 4.548658 42 H 6.475268 5.763805 8.245973 14.917295 6.354064 43 H 6.045541 5.202100 7.414309 14.632859 6.069984 44 H 3.283654 3.900050 3.769683 10.644039 4.107316 45 H 2.617283 4.195366 2.695549 8.939014 3.814009 46 H 5.620504 7.070786 2.923484 9.530002 6.708039 47 H 6.651831 7.843454 3.438919 10.479673 7.719177 48 H 5.885247 6.799189 4.131841 11.227224 6.766627 11 12 13 14 15 11 C 0.000000 12 C 2.505420 0.000000 13 C 3.438008 1.547716 0.000000 14 C 4.697423 2.528543 1.560104 0.000000 15 C 5.867319 3.896752 2.550069 1.529110 0.000000 16 C 5.367423 2.892896 2.504159 1.499667 2.477180 17 C 7.056999 4.645936 4.772622 3.904289 4.682337 18 C 6.703263 4.264996 4.238213 3.656129 4.324399 19 C 10.729052 8.839754 8.880993 8.880075 9.187700 20 C 7.543528 5.244795 5.249440 4.911911 5.435580 21 C 8.517131 6.301161 6.502204 6.128607 6.725361 22 C 9.472629 7.374777 7.562292 7.319044 7.828608 23 C 9.562645 7.551927 7.584710 7.506965 7.865216 24 C 8.709400 6.699974 6.546938 6.558082 6.801840 25 C 7.665284 5.501218 5.293889 5.200284 5.501410 26 C 3.290024 2.527939 1.516874 2.516020 3.003765 27 C 4.021993 3.636725 2.525650 3.553799 3.565683 28 C 4.603917 4.771906 3.793365 4.695123 4.569797 29 C 4.617622 5.106649 4.334220 5.072312 5.080013 30 C 3.986015 4.383863 3.832079 4.407415 4.702715 31 C 3.269362 3.081488 2.547047 3.135090 3.708894 32 H 3.123307 4.454370 5.120463 6.636381 7.565044 33 H 1.077239 2.824101 3.699810 4.710853 5.898122 34 H 4.700886 2.637502 1.919725 2.478956 3.008656 35 H 4.638227 2.752696 2.157205 1.089653 2.154048 36 H 7.922973 5.586751 5.822701 4.937604 5.688018 37 H 8.682110 6.470623 6.803165 6.302484 7.011343 38 H 10.291507 8.242132 8.526302 8.250861 8.806193 39 H 9.021896 7.151378 6.880028 7.026258 7.135564 40 H 7.135220 5.005349 4.566370 4.567759 4.725864 41 H 4.528645 3.895647 2.721992 3.778449 3.651203 42 H 5.441297 6.153665 5.413551 6.115591 6.036189 43 H 4.442434 5.041694 4.676343 5.096555 5.454735 44 H 2.639780 1.086354 2.183321 2.665764 4.135848 45 H 3.272885 1.087364 2.156603 2.843041 4.210704 46 H 6.180226 4.173945 2.770559 2.157622 1.088390 47 H 6.754787 4.686001 3.498638 2.163700 1.088367 48 H 5.820405 4.236988 2.806910 2.165634 1.088507 16 17 18 19 20 16 C 0.000000 17 C 2.424192 0.000000 18 C 2.222833 1.367325 0.000000 19 C 7.715438 6.597599 5.683950 0.000000 20 C 3.586253 2.530610 1.465936 4.218090 0.000000 21 C 4.712736 3.016379 2.496013 3.708581 1.398736 22 C 5.963503 4.393061 3.763543 2.446900 2.416919 23 C 6.305172 5.194744 4.256826 1.427131 2.790960 24 C 5.521349 4.936602 3.752991 2.446504 2.417367 25 C 4.140956 3.759381 2.478720 3.709170 1.398202 26 C 3.835440 6.192595 5.722357 10.257008 6.733899 27 C 4.827075 7.186895 6.528178 10.530638 7.360193 28 C 6.070691 8.466218 7.872927 11.873058 8.736379 29 C 6.522946 8.912350 8.507089 12.896049 9.516266 30 C 5.830177 8.137161 7.911099 12.681469 9.047001 31 C 4.501501 6.784330 6.561214 11.426536 7.715187 32 H 7.055653 8.492807 7.722426 10.088807 8.025479 33 H 5.478322 7.190439 7.021986 11.443250 8.014159 34 H 2.469822 4.212769 3.201751 7.086632 3.800734 35 H 2.117863 4.261127 4.327085 9.773704 5.691209 36 H 3.478758 1.076151 2.207136 6.597420 2.933615 37 H 4.822368 2.721161 2.720937 4.571292 2.155320 38 H 6.850061 5.051880 4.634429 2.667539 3.396510 39 H 6.158418 5.873911 4.619150 2.667283 3.397066 40 H 3.757232 4.029444 2.676375 4.580627 2.144275 41 H 4.845995 7.100207 6.265285 9.796160 6.916194 42 H 7.580101 9.972129 9.579002 13.917875 10.584519 43 H 6.476236 8.687740 8.603015 13.555175 9.809762 44 H 3.049826 4.670096 4.606564 9.543859 5.751377 45 H 2.628527 3.927052 3.454366 7.859958 4.316152 46 H 2.745537 4.782932 4.139767 8.468605 5.012324 47 H 2.697119 4.524042 4.391884 9.374291 5.555535 48 H 3.427475 5.712998 5.373832 10.147089 6.473170 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404262 1.398666 0.000000 24 C 2.782800 2.421655 1.397507 0.000000 25 C 2.409301 2.782675 2.404199 1.382305 0.000000 26 C 8.008938 9.047977 8.998344 7.889144 6.679438 27 C 8.698719 9.611374 9.365826 8.140416 7.048986 28 C 10.075934 10.992870 10.729055 9.484971 8.414416 29 C 10.813785 11.827554 11.691684 10.507176 9.359282 30 C 10.274156 11.382044 11.406943 10.320632 9.090542 31 C 8.918386 10.045905 10.126592 9.090229 7.832053 32 H 8.934125 9.498051 9.228511 8.349541 7.711141 33 H 8.970301 10.021863 10.217594 9.393359 8.267034 34 H 5.141541 6.020979 5.842338 4.707572 3.523671 35 H 6.800600 8.062595 8.377390 7.512396 6.140890 36 H 2.912622 4.236507 5.265875 5.285703 4.290824 37 H 1.080654 2.126612 3.379007 3.863314 3.393287 38 H 2.140251 1.080166 2.151910 3.399690 3.862820 39 H 3.863075 3.399942 2.150885 1.080287 2.141573 40 H 3.386465 3.862377 3.384276 2.136849 1.079736 41 H 8.277347 9.078207 8.700280 7.418361 6.424368 42 H 11.888317 12.893279 12.731420 11.527320 10.399157 43 H 10.985881 12.143999 12.253692 11.217265 9.957277 44 H 6.705480 7.877360 8.214721 7.461846 6.215176 45 H 5.299218 6.348680 6.572797 5.812981 4.648564 46 H 6.364236 7.338620 7.208592 6.053502 4.833492 47 H 6.749873 7.893447 8.037285 7.071784 5.770667 48 H 7.780755 8.867644 8.849591 7.731295 6.461723 26 27 28 29 30 26 C 0.000000 27 C 1.391005 0.000000 28 C 2.398352 1.382460 0.000000 29 C 2.817374 2.425231 1.382060 0.000000 30 C 2.437768 2.783569 2.376656 1.388049 0.000000 31 C 1.390066 2.373340 2.710997 2.385971 1.380344 32 H 5.147331 5.149567 5.729682 6.277794 6.270570 33 H 3.389423 4.300895 4.730305 4.443073 3.554671 34 H 3.181577 3.590684 4.972354 5.854427 5.614749 35 H 2.709669 3.937391 4.876077 4.950039 4.039979 36 H 7.236071 8.255867 9.528561 9.939902 9.116505 37 H 8.314517 9.141959 10.501744 11.124672 10.462315 38 H 10.025752 10.636219 12.018654 12.821154 12.327340 39 H 8.109367 8.178223 9.474128 10.590410 10.544047 40 H 5.856741 6.105666 7.452471 8.452340 8.279923 41 H 2.141550 1.078101 2.141857 3.396482 3.861576 42 H 3.896742 3.396509 2.140566 1.079606 2.158333 43 H 3.400957 3.862846 3.370963 2.159178 1.079843 44 H 2.896929 4.196083 5.174006 5.233994 4.259795 45 H 3.444088 4.435151 5.670707 6.125700 5.451421 46 H 3.356964 3.606155 4.710999 5.481053 5.321933 47 H 3.996532 4.609493 5.521453 5.913791 5.450879 48 H 2.665102 3.038661 3.794498 4.214575 3.950482 31 32 33 34 35 31 C 0.000000 32 H 5.728552 0.000000 33 H 2.929450 4.152888 0.000000 34 H 4.416357 5.382644 5.243031 0.000000 35 H 2.805619 7.007503 4.403692 3.488289 0.000000 36 H 7.766776 9.339698 8.026684 5.249026 5.201623 37 H 9.088072 9.369534 9.032859 5.684528 6.824707 38 H 10.976558 10.308454 10.819904 7.048550 8.934359 39 H 9.386594 8.368472 9.773147 4.972779 8.040121 40 H 7.078689 7.194797 7.748907 2.706983 5.587353 41 H 3.358310 5.073657 4.999460 3.152923 4.412612 42 H 3.376729 6.963299 5.216885 6.903681 5.947424 43 H 2.129312 6.949450 3.783557 6.532459 4.532164 44 H 2.968445 5.153507 2.542266 3.536445 2.451936 45 H 4.130076 4.681529 3.706331 2.397390 3.250990 46 H 4.351770 7.435461 6.388138 2.551262 3.053939 47 H 4.503985 8.580407 6.694607 3.834976 2.510174 48 H 3.200939 7.602012 5.774525 3.653843 2.477583 36 37 38 39 40 36 H 0.000000 37 H 2.271487 0.000000 38 H 4.689480 2.450441 0.000000 39 H 6.299755 4.943566 4.291228 0.000000 40 H 4.763536 4.285332 4.942533 2.466760 0.000000 41 H 8.173503 8.831796 10.126914 7.352269 5.429321 42 H 10.995170 12.202834 13.891690 11.571659 9.472971 43 H 9.614560 11.089356 13.055564 11.494348 9.192599 44 H 5.531107 6.707331 8.679784 8.005238 5.802849 45 H 4.824194 5.479624 7.193092 6.343034 4.302424 46 H 5.800433 6.806210 8.360701 6.276084 3.956194 47 H 5.427188 6.942234 8.820519 7.482369 5.111892 48 H 6.717532 8.073627 9.857630 7.983535 5.616616 41 42 43 44 45 41 H 0.000000 42 H 4.276814 0.000000 43 H 4.940931 2.517506 0.000000 44 H 4.656697 6.243317 4.711502 0.000000 45 H 4.480704 7.182686 6.117500 1.767418 0.000000 46 H 3.364876 6.432585 6.186450 4.652401 4.330012 47 H 4.717049 6.817277 6.078780 4.769126 4.902581 48 H 3.315496 5.103460 4.706207 4.427967 4.775970 46 47 48 46 H 0.000000 47 H 1.769691 0.000000 48 H 1.768842 1.767059 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2386642 0.0704180 0.0657835 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4742547425 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4344118021 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= -0.007310 -0.000505 0.001978 Rot= 1.000000 0.000050 -0.000105 0.000151 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 4.00D-15 for 206. Iteration 1 A*A^-1 deviation from orthogonality is 4.27D-15 for 1362 9. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 206. Iteration 1 A^-1*A deviation from orthogonality is 2.88D-15 for 1362 9. Error on total polarization charges = 0.01045 SCF Done: E(RPW6B95D3) = -1797.55965211 A.U. after 8 cycles NFock= 8 Conv=0.93D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000054506 0.000041206 0.000047260 2 9 0.000025830 -0.000081286 -0.000092716 3 9 0.000021632 -0.000009758 -0.000005090 4 8 -0.000088834 -0.000090857 0.000004440 5 7 0.000102261 0.000054438 -0.000084811 6 7 0.000027142 -0.000059671 0.000027753 7 7 -0.000055776 0.000122954 -0.000078454 8 7 0.000023970 -0.000011924 -0.000048077 9 7 0.000309219 -0.000029591 -0.000140663 10 6 -0.000128118 -0.000100645 0.000078821 11 6 0.000084981 -0.000015910 -0.000048215 12 6 -0.000035083 -0.000042478 0.000102412 13 6 0.000126290 0.000042541 0.000025216 14 6 -0.000169148 -0.000030856 -0.000016847 15 6 0.000050616 0.000016349 -0.000025837 16 6 0.000115185 -0.000016245 0.000000785 17 6 0.000019991 0.000046003 -0.000024826 18 6 -0.000022298 -0.000008696 0.000009767 19 6 -0.000616896 0.000028280 0.000348997 20 6 -0.000017047 0.000027602 -0.000044801 21 6 -0.000027020 -0.000030947 0.000023128 22 6 -0.000008233 0.000003256 0.000141350 23 6 0.000301911 -0.000024957 -0.000273974 24 6 0.000008804 0.000005406 -0.000023416 25 6 0.000053081 0.000015026 -0.000030748 26 6 -0.000041002 0.000088566 0.000078232 27 6 -0.000008279 0.000017451 -0.000057770 28 6 0.000043790 -0.000041656 0.000014807 29 6 -0.000072925 0.000041931 0.000033109 30 6 0.000011754 0.000027626 -0.000056050 31 6 -0.000009520 0.000002267 0.000082947 32 1 -0.000008808 -0.000013620 -0.000008730 33 1 -0.000007337 0.000006364 0.000019626 34 1 0.000033474 0.000034636 0.000001576 35 1 -0.000009533 0.000013205 -0.000004848 36 1 -0.000017719 0.000015496 -0.000015480 37 1 0.000019564 -0.000041160 0.000020097 38 1 -0.000013644 0.000006367 -0.000010700 39 1 -0.000013853 0.000003841 -0.000021881 40 1 -0.000005475 -0.000015254 0.000020239 41 1 0.000003499 -0.000024849 -0.000015236 42 1 -0.000003964 0.000001580 -0.000012406 43 1 0.000009618 -0.000003526 0.000000336 44 1 0.000082475 -0.000045273 0.000054891 45 1 -0.000010674 0.000046583 0.000013920 46 1 -0.000019548 -0.000012056 -0.000002746 47 1 -0.000000161 0.000031041 -0.000004407 48 1 -0.000009682 0.000011200 -0.000000980 ------------------------------------------------------------------- Cartesian Forces: Max 0.000616896 RMS 0.000087483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000659755 RMS 0.000055002 Search for a local minimum. Step number 9 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -1.66D-06 DEPred=-5.66D-06 R= 2.93D-01 Trust test= 2.93D-01 RLast= 3.35D-02 DXMaxT set to 2.12D-01 ITU= 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00170 0.00342 0.00382 0.00747 0.00913 Eigenvalues --- 0.01075 0.01225 0.01352 0.01659 0.01732 Eigenvalues --- 0.01737 0.01844 0.01896 0.01915 0.02113 Eigenvalues --- 0.02123 0.02175 0.02184 0.02193 0.02225 Eigenvalues --- 0.02227 0.02231 0.02255 0.02256 0.02262 Eigenvalues --- 0.02268 0.02281 0.02296 0.02300 0.02316 Eigenvalues --- 0.02318 0.02332 0.02402 0.02498 0.02547 Eigenvalues --- 0.02595 0.03368 0.04513 0.04724 0.04971 Eigenvalues --- 0.05363 0.05462 0.05641 0.05697 0.05920 Eigenvalues --- 0.06511 0.07078 0.08068 0.09678 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 0.16158 0.17154 Eigenvalues --- 0.18778 0.19167 0.21094 0.22010 0.22398 Eigenvalues --- 0.22537 0.22986 0.23286 0.23535 0.23776 Eigenvalues --- 0.24079 0.24387 0.24614 0.24800 0.24998 Eigenvalues --- 0.25000 0.25012 0.25174 0.25782 0.26222 Eigenvalues --- 0.26618 0.28921 0.29511 0.30151 0.30910 Eigenvalues --- 0.31137 0.33589 0.34893 0.34933 0.34976 Eigenvalues --- 0.35046 0.35081 0.35136 0.35549 0.35845 Eigenvalues --- 0.35949 0.35956 0.35996 0.36016 0.36038 Eigenvalues --- 0.36220 0.36297 0.36365 0.36478 0.38112 Eigenvalues --- 0.38892 0.39623 0.41343 0.42187 0.42922 Eigenvalues --- 0.43484 0.44099 0.44564 0.46102 0.46824 Eigenvalues --- 0.47274 0.47363 0.47468 0.47824 0.47967 Eigenvalues --- 0.48463 0.48887 0.49088 0.50089 0.53057 Eigenvalues --- 0.53128 0.53743 0.54517 0.56588 0.60254 Eigenvalues --- 0.64335 0.67448 1.28835 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.67242915D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.06586 1.39131 -0.68456 -0.25143 -0.55437 RFO-DIIS coefs: 0.00088 0.02818 0.07626 -0.07214 Iteration 1 RMS(Cart)= 0.00466971 RMS(Int)= 0.00000944 Iteration 2 RMS(Cart)= 0.00001462 RMS(Int)= 0.00000056 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27119 0.00004 0.00014 -0.00009 0.00004 3.27123 R2 3.23533 -0.00004 -0.00020 0.00009 -0.00011 3.23521 R3 2.56229 -0.00010 0.00006 -0.00011 -0.00005 2.56224 R4 2.53986 0.00002 -0.00022 0.00004 -0.00017 2.53968 R5 2.65519 -0.00001 -0.00028 -0.00002 -0.00031 2.65488 R6 1.83811 -0.00002 -0.00013 0.00006 -0.00007 1.83804 R7 2.54871 -0.00008 0.00080 -0.00087 -0.00007 2.54865 R8 2.53711 0.00002 -0.00029 0.00046 0.00016 2.53727 R9 2.72568 0.00001 -0.00010 -0.00008 -0.00018 2.72550 R10 2.49252 -0.00005 0.00011 -0.00015 -0.00004 2.49249 R11 2.56214 0.00009 -0.00012 0.00017 0.00006 2.56220 R12 2.49192 -0.00008 0.00075 -0.00092 -0.00017 2.49175 R13 2.45962 0.00001 -0.00007 0.00011 0.00004 2.45966 R14 2.60062 0.00004 0.00004 0.00003 0.00007 2.60069 R15 2.19085 0.00013 0.00002 0.00004 0.00006 2.19092 R16 2.03609 -0.00002 0.00029 -0.00030 -0.00001 2.03608 R17 2.03569 0.00001 -0.00001 -0.00005 -0.00005 2.03563 R18 2.92476 0.00002 -0.00034 0.00045 0.00012 2.92487 R19 2.05291 -0.00009 -0.00008 -0.00005 -0.00013 2.05278 R20 2.05482 -0.00001 0.00006 -0.00004 0.00001 2.05483 R21 2.94817 0.00002 0.00022 0.00026 0.00048 2.94865 R22 2.86648 0.00003 0.00088 -0.00062 0.00026 2.86674 R23 2.88960 -0.00001 -0.00008 0.00003 -0.00005 2.88955 R24 2.83396 -0.00003 0.00015 -0.00007 0.00009 2.83405 R25 2.05915 0.00001 -0.00007 -0.00007 -0.00014 2.05900 R26 2.05676 -0.00000 0.00003 -0.00003 0.00000 2.05676 R27 2.05672 -0.00002 -0.00020 0.00009 -0.00012 2.05660 R28 2.05698 0.00000 0.00012 -0.00006 0.00007 2.05705 R29 2.58387 0.00002 0.00005 0.00000 0.00006 2.58393 R30 2.03363 -0.00001 0.00009 -0.00009 -0.00000 2.03363 R31 2.77022 0.00003 -0.00018 0.00026 0.00007 2.77029 R32 2.69689 -0.00007 -0.00023 0.00002 -0.00021 2.69668 R33 2.64323 0.00008 0.00027 -0.00004 0.00022 2.64345 R34 2.64222 0.00005 0.00040 -0.00014 0.00026 2.64248 R35 2.60995 -0.00001 -0.00034 0.00019 -0.00016 2.60979 R36 2.04214 -0.00003 -0.00003 -0.00004 -0.00008 2.04206 R37 2.64309 0.00003 0.00044 -0.00021 0.00023 2.64333 R38 2.04122 -0.00001 0.00008 -0.00006 0.00002 2.04124 R39 2.64091 0.00004 0.00020 -0.00011 0.00009 2.64099 R40 2.61218 0.00001 -0.00031 0.00020 -0.00011 2.61207 R41 2.04145 -0.00001 0.00014 -0.00009 0.00005 2.04150 R42 2.04041 -0.00002 -0.00002 -0.00005 -0.00007 2.04034 R43 2.62862 0.00006 0.00019 -0.00010 0.00009 2.62871 R44 2.62684 -0.00002 0.00005 0.00001 0.00007 2.62691 R45 2.61247 -0.00001 0.00029 -0.00019 0.00011 2.61258 R46 2.03732 0.00001 -0.00013 0.00014 0.00001 2.03733 R47 2.61171 0.00005 0.00006 0.00003 0.00008 2.61180 R48 2.62303 -0.00004 -0.00005 -0.00001 -0.00006 2.62298 R49 2.04016 0.00001 0.00005 -0.00001 0.00004 2.04020 R50 2.60847 0.00004 -0.00002 0.00004 0.00002 2.60850 R51 2.04061 -0.00001 0.00000 -0.00002 -0.00002 2.04059 A1 1.56220 -0.00002 0.00025 -0.00019 0.00005 1.56225 A2 1.85447 0.00003 -0.00054 0.00042 -0.00012 1.85435 A3 1.91561 0.00007 -0.00163 0.00158 -0.00005 1.91556 A4 2.12774 -0.00002 0.00149 -0.00144 0.00004 2.12778 A5 2.23721 -0.00005 0.00019 -0.00011 0.00008 2.23729 A6 1.78500 -0.00010 0.00306 -0.00301 0.00005 1.78504 A7 1.78556 -0.00010 0.00237 -0.00234 0.00004 1.78560 A8 1.95808 -0.00004 -0.00034 0.00027 -0.00007 1.95801 A9 2.01127 0.00011 -0.00340 0.00336 -0.00004 2.01124 A10 2.12131 -0.00006 0.00175 -0.00178 -0.00003 2.12128 A11 2.15057 -0.00005 0.00164 -0.00158 0.00006 2.15064 A12 1.92731 0.00002 -0.00040 0.00040 0.00000 1.92731 A13 2.13895 -0.00002 -0.00029 0.00048 0.00019 2.13914 A14 2.21686 -0.00000 0.00070 -0.00090 -0.00021 2.21665 A15 1.97157 -0.00010 -0.00059 0.00029 -0.00030 1.97127 A16 1.87824 0.00001 0.00066 -0.00059 0.00007 1.87831 A17 1.88528 0.00004 0.00070 -0.00036 0.00035 1.88563 A18 1.93293 0.00003 -0.00057 0.00042 -0.00014 1.93278 A19 1.89530 0.00007 0.00009 0.00020 0.00028 1.89558 A20 1.89887 -0.00004 -0.00026 0.00001 -0.00024 1.89862 A21 1.91303 -0.00000 -0.00029 0.00051 0.00022 1.91324 A22 1.92840 0.00001 -0.00037 0.00005 -0.00032 1.92808 A23 1.86727 0.00001 0.00147 -0.00167 -0.00020 1.86707 A24 1.90065 0.00002 -0.00075 0.00094 0.00018 1.90083 A25 1.93993 0.00002 -0.00063 0.00040 -0.00023 1.93970 A26 1.91464 -0.00005 0.00061 -0.00026 0.00034 1.91498 A27 1.94202 -0.00003 -0.00038 -0.00012 -0.00050 1.94152 A28 1.91702 -0.00004 -0.00075 0.00038 -0.00036 1.91665 A29 1.87928 0.00002 0.00057 -0.00004 0.00053 1.87981 A30 1.91537 0.00007 0.00031 0.00014 0.00045 1.91582 A31 1.91178 -0.00001 0.00000 -0.00011 -0.00011 1.91167 A32 1.89755 -0.00000 0.00026 -0.00026 0.00000 1.89755 A33 1.91799 0.00003 -0.00026 0.00029 0.00003 1.91802 A34 1.92642 -0.00002 -0.00027 0.00011 -0.00016 1.92626 A35 1.92896 -0.00001 0.00039 -0.00034 0.00006 1.92901 A36 1.89855 -0.00000 0.00006 -0.00001 0.00005 1.89860 A37 1.89703 0.00000 -0.00001 0.00002 0.00001 1.89704 A38 1.89426 0.00000 0.00010 -0.00008 0.00002 1.89427 A39 1.98577 0.00004 -0.00000 -0.00000 -0.00000 1.98577 A40 2.15193 -0.00009 0.00069 -0.00051 0.00018 2.15211 A41 2.14544 0.00005 -0.00068 0.00051 -0.00017 2.14528 A42 1.92910 0.00004 -0.00044 0.00041 -0.00003 1.92907 A43 2.10607 -0.00004 -0.00010 -0.00024 -0.00033 2.10573 A44 2.24787 0.00001 0.00055 -0.00017 0.00037 2.24824 A45 1.98956 -0.00000 0.00054 -0.00049 0.00005 1.98961 A46 2.08547 0.00002 -0.00053 0.00034 -0.00019 2.08528 A47 2.20812 -0.00002 -0.00001 0.00016 0.00014 2.20826 A48 2.11541 -0.00000 -0.00003 0.00012 0.00009 2.11551 A49 2.09170 0.00002 -0.00019 0.00017 -0.00002 2.09168 A50 2.07607 -0.00002 0.00022 -0.00029 -0.00007 2.07599 A51 2.10810 0.00003 -0.00015 0.00019 0.00003 2.10814 A52 2.09806 0.00002 0.00055 -0.00014 0.00040 2.09846 A53 2.07693 -0.00005 -0.00038 -0.00005 -0.00043 2.07650 A54 2.08991 -0.00003 -0.00010 0.00005 -0.00005 2.08986 A55 2.10004 -0.00000 -0.00024 0.00010 -0.00013 2.09990 A56 2.09321 0.00003 0.00034 -0.00015 0.00019 2.09340 A57 2.09389 -0.00016 -0.00021 -0.00000 -0.00021 2.09369 A58 2.09475 0.00013 -0.00007 0.00017 0.00010 2.09485 A59 2.09454 0.00003 0.00028 -0.00017 0.00011 2.09464 A60 2.08980 -0.00001 -0.00020 0.00010 -0.00009 2.08971 A61 2.09308 0.00003 0.00035 -0.00014 0.00021 2.09329 A62 2.10031 -0.00002 -0.00016 0.00004 -0.00012 2.10019 A63 2.10795 0.00000 -0.00004 0.00012 0.00008 2.10802 A64 2.08198 0.00001 0.00035 -0.00020 0.00015 2.08213 A65 2.09324 -0.00001 -0.00030 0.00007 -0.00023 2.09301 A66 2.10348 -0.00001 0.00054 -0.00079 -0.00025 2.10323 A67 2.13477 0.00005 -0.00025 0.00065 0.00040 2.13517 A68 2.04491 -0.00004 -0.00029 0.00014 -0.00015 2.04476 A69 2.08930 0.00003 0.00018 0.00001 0.00019 2.08948 A70 2.09032 -0.00000 -0.00025 0.00006 -0.00019 2.09013 A71 2.10357 -0.00003 0.00008 -0.00007 0.00001 2.10358 A72 2.06839 -0.00000 0.00018 -0.00006 0.00012 2.06851 A73 2.07450 0.00002 -0.00001 0.00010 0.00009 2.07459 A74 2.14029 -0.00002 -0.00017 -0.00004 -0.00021 2.14008 A75 2.06259 0.00001 0.00008 0.00003 0.00011 2.06270 A76 2.09994 -0.00000 -0.00011 -0.00001 -0.00012 2.09982 A77 2.12065 -0.00000 0.00003 -0.00002 0.00001 2.12066 A78 2.07785 0.00000 -0.00003 0.00004 0.00001 2.07786 A79 2.12174 -0.00001 -0.00003 0.00000 -0.00003 2.12172 A80 2.08359 0.00000 0.00006 -0.00004 0.00002 2.08361 A81 2.07392 0.00001 -0.00016 0.00031 0.00015 2.07407 A82 2.05766 -0.00003 -0.00007 -0.00014 -0.00021 2.05745 A83 2.15143 0.00002 0.00024 -0.00018 0.00005 2.15148 A84 3.13395 0.00066 0.00325 0.00403 0.00728 3.14124 A85 3.14422 -0.00018 -0.00209 0.00147 -0.00061 3.14360 D1 0.00084 -0.00001 0.00017 -0.00001 0.00016 0.00100 D2 3.13284 -0.00001 0.00228 -0.00060 0.00169 3.13453 D3 0.00529 0.00001 -0.00025 -0.00000 -0.00026 0.00504 D4 -3.11980 0.00000 -0.00051 -0.00021 -0.00072 -3.12052 D5 1.24686 -0.00003 0.00054 -0.00047 0.00007 1.24692 D6 -0.84775 -0.00005 0.00189 -0.00199 -0.00009 -0.84784 D7 -2.93114 -0.00000 0.00049 -0.00069 -0.00020 -2.93134 D8 0.00620 0.00001 -0.00039 0.00027 -0.00011 0.00609 D9 3.07587 0.00002 0.00026 0.00064 0.00089 3.07676 D10 -0.00794 -0.00001 0.00044 -0.00024 0.00020 -0.00774 D11 -3.13779 0.00001 0.00011 0.00130 0.00141 -3.13638 D12 -3.07185 -0.00002 -0.00031 -0.00058 -0.00089 -3.07273 D13 0.08149 0.00000 -0.00064 0.00096 0.00032 0.08181 D14 -1.35018 -0.00004 0.00259 -0.00008 0.00251 -1.34766 D15 2.79389 -0.00002 0.00323 -0.00038 0.00285 2.79674 D16 0.74647 0.00001 0.00281 0.00010 0.00292 0.74939 D17 1.70527 -0.00003 0.00330 0.00042 0.00371 1.70898 D18 -0.43384 -0.00001 0.00393 0.00011 0.00405 -0.42980 D19 -2.48127 0.00002 0.00352 0.00060 0.00412 -2.47715 D20 -0.00270 -0.00001 0.00023 -0.00024 -0.00000 -0.00270 D21 3.13033 0.00000 -0.00037 0.00048 0.00011 3.13044 D22 -0.00184 0.00001 0.00001 0.00011 0.00012 -0.00172 D23 -3.13470 -0.00001 0.00063 -0.00062 0.00000 -3.13470 D24 0.00576 0.00000 -0.00026 0.00007 -0.00019 0.00558 D25 3.13496 -0.00002 0.00008 -0.00154 -0.00146 3.13350 D26 -0.00676 0.00001 -0.00003 0.00002 -0.00001 -0.00677 D27 -3.13880 0.00001 -0.00215 0.00061 -0.00154 -3.14034 D28 0.01108 -0.00001 -0.00017 -0.00003 -0.00019 0.01089 D29 -3.13915 -0.00000 0.00010 0.00044 0.00054 -3.13861 D30 1.24422 0.00005 0.00254 -0.00064 0.00190 1.24612 D31 -2.92750 0.00007 0.00143 0.00032 0.00175 -2.92575 D32 -0.81628 0.00003 0.00129 0.00086 0.00215 -0.81413 D33 -2.93069 0.00001 0.00257 -0.00090 0.00167 -2.92902 D34 -0.81922 0.00003 0.00146 0.00006 0.00152 -0.81770 D35 1.29200 -0.00001 0.00132 0.00060 0.00192 1.29392 D36 -0.84669 0.00002 0.00197 -0.00050 0.00146 -0.84523 D37 1.26478 0.00004 0.00086 0.00045 0.00131 1.26610 D38 -2.90718 -0.00000 0.00072 0.00099 0.00171 -2.90547 D39 -0.98168 -0.00002 0.00071 0.00059 0.00129 -0.98039 D40 1.14275 0.00002 0.00033 0.00095 0.00128 1.14403 D41 -3.07686 0.00001 0.00057 0.00082 0.00139 -3.07547 D42 -3.08371 -0.00003 0.00177 -0.00066 0.00111 -3.08260 D43 -0.95928 0.00001 0.00140 -0.00030 0.00109 -0.95818 D44 1.10430 -0.00001 0.00163 -0.00043 0.00121 1.10550 D45 1.07283 -0.00003 0.00265 -0.00158 0.00106 1.07389 D46 -3.08593 0.00001 0.00227 -0.00122 0.00105 -3.08488 D47 -1.02235 -0.00001 0.00251 -0.00135 0.00116 -1.02119 D48 0.08811 -0.00004 -0.00139 -0.00021 -0.00161 0.08650 D49 -3.06007 -0.00006 -0.00178 -0.00002 -0.00180 -3.06187 D50 2.17607 -0.00002 -0.00119 -0.00040 -0.00160 2.17447 D51 -0.97210 -0.00005 -0.00158 -0.00021 -0.00179 -0.97389 D52 -2.00414 -0.00003 -0.00214 0.00085 -0.00129 -2.00543 D53 1.13087 -0.00005 -0.00253 0.00104 -0.00149 1.12939 D54 1.01774 0.00000 -0.00072 0.00130 0.00059 1.01833 D55 3.11166 0.00001 -0.00098 0.00154 0.00056 3.11223 D56 -1.07590 -0.00001 -0.00078 0.00130 0.00052 -1.07539 D57 -1.10765 0.00002 0.00027 0.00080 0.00107 -1.10658 D58 0.98628 0.00003 0.00001 0.00104 0.00105 0.98732 D59 3.08189 0.00001 0.00021 0.00080 0.00100 3.08289 D60 3.09357 -0.00000 -0.00024 0.00110 0.00086 3.09444 D61 -1.09569 -0.00000 -0.00051 0.00135 0.00084 -1.09485 D62 0.99993 -0.00002 -0.00031 0.00110 0.00080 1.00072 D63 2.29958 -0.00000 -0.00445 0.00106 -0.00338 2.29620 D64 -0.85247 0.00000 -0.00213 0.00042 -0.00171 -0.85418 D65 -1.84333 -0.00002 -0.00521 0.00126 -0.00395 -1.84728 D66 1.28781 -0.00001 -0.00290 0.00062 -0.00228 1.28552 D67 0.24735 0.00000 -0.00487 0.00105 -0.00382 0.24353 D68 -2.90470 0.00001 -0.00255 0.00040 -0.00215 -2.90685 D69 -0.01025 -0.00001 0.00029 0.00002 0.00031 -0.00994 D70 3.14070 -0.00001 0.00000 -0.00049 -0.00048 3.14022 D71 3.11313 0.00000 0.00056 0.00024 0.00081 3.11394 D72 -0.01910 0.00000 0.00027 -0.00026 0.00002 -0.01909 D73 2.93100 0.00005 0.00809 0.00109 0.00917 2.94017 D74 -0.20948 0.00005 0.00806 0.00136 0.00942 -0.20005 D75 -0.22042 0.00005 0.00840 0.00161 0.01001 -0.21041 D76 2.92229 0.00005 0.00837 0.00189 0.01026 2.93255 D77 3.13679 0.00000 0.00048 0.00038 0.00085 3.13764 D78 -0.01961 0.00001 0.00116 0.00032 0.00148 -0.01812 D79 -0.00591 0.00001 0.00050 0.00010 0.00060 -0.00531 D80 3.12088 0.00001 0.00119 0.00005 0.00123 3.12211 D81 -3.13980 -0.00000 -0.00052 -0.00028 -0.00080 -3.14060 D82 -0.00504 -0.00000 -0.00037 -0.00025 -0.00062 -0.00566 D83 0.00288 -0.00000 -0.00055 -0.00001 -0.00056 0.00233 D84 3.13765 -0.00001 -0.00039 0.00002 -0.00037 3.13727 D85 0.00508 -0.00001 -0.00014 -0.00008 -0.00022 0.00485 D86 3.13868 0.00000 0.00020 -0.00014 0.00006 3.13874 D87 -3.12189 -0.00001 -0.00083 -0.00002 -0.00085 -3.12274 D88 0.01171 -0.00001 -0.00049 -0.00008 -0.00057 0.01114 D89 3.13767 0.00001 0.00017 -0.00023 -0.00007 3.13760 D90 -0.00119 0.00001 -0.00018 -0.00003 -0.00021 -0.00140 D91 0.00403 0.00000 -0.00017 -0.00018 -0.00035 0.00369 D92 -3.13482 -0.00000 -0.00051 0.00002 -0.00049 -3.13531 D93 -3.14064 -0.00001 -0.00021 0.00033 0.00011 -3.14053 D94 0.00359 -0.00000 -0.00017 0.00016 -0.00000 0.00358 D95 -0.00179 -0.00000 0.00013 0.00013 0.00026 -0.00153 D96 -3.14074 0.00000 0.00018 -0.00004 0.00014 -3.14060 D97 0.00091 0.00000 0.00023 -0.00010 0.00013 0.00104 D98 -3.13381 0.00000 0.00008 -0.00013 -0.00006 -3.13386 D99 3.13986 -0.00000 0.00019 0.00006 0.00025 3.14010 D100 0.00514 0.00000 0.00003 0.00003 0.00006 0.00520 D101 3.13353 -0.00000 0.00003 -0.00000 0.00003 3.13356 D102 -0.00959 -0.00000 -0.00010 0.00021 0.00011 -0.00947 D103 -0.00181 0.00002 0.00040 -0.00019 0.00021 -0.00160 D104 3.13826 0.00002 0.00027 0.00003 0.00029 3.13855 D105 0.02910 -0.00004 -0.00070 0.00061 -0.00009 0.02901 D106 -3.13385 0.00001 -0.00045 0.00025 -0.00020 -3.13405 D107 -3.11887 -0.00006 -0.00107 0.00080 -0.00027 -3.11914 D108 0.00137 -0.00002 -0.00082 0.00043 -0.00039 0.00098 D109 3.14153 -0.00001 -0.00020 0.00018 -0.00002 3.14152 D110 -0.00102 -0.00001 0.00044 -0.00032 0.00012 -0.00090 D111 0.00148 -0.00001 -0.00008 -0.00003 -0.00010 0.00138 D112 -3.14107 -0.00001 0.00057 -0.00054 0.00003 -3.14104 D113 -3.13828 -0.00001 -0.00022 0.00008 -0.00014 -3.13841 D114 -0.00119 0.00001 0.00036 -0.00027 0.00009 -0.00110 D115 0.00428 -0.00000 -0.00087 0.00059 -0.00027 0.00401 D116 3.14137 0.00001 -0.00029 0.00024 -0.00005 3.14132 D117 -0.00460 0.00001 0.00044 -0.00035 0.00010 -0.00450 D118 3.13403 0.00002 0.00071 -0.00046 0.00025 3.13428 D119 3.14155 -0.00000 -0.00014 0.00001 -0.00013 3.14142 D120 -0.00301 0.00001 0.00013 -0.00010 0.00002 -0.00298 D121 3.12231 0.00004 0.00065 -0.00052 0.00013 3.12244 D122 0.00189 0.00000 0.00040 -0.00016 0.00024 0.00213 D123 -0.01638 0.00003 0.00038 -0.00041 -0.00003 -0.01641 D124 -3.13681 -0.00001 0.00014 -0.00005 0.00009 -3.13672 Item Value Threshold Converged? Maximum Force 0.000660 0.000002 NO RMS Force 0.000055 0.000001 NO Maximum Displacement 0.023548 0.000006 NO RMS Displacement 0.004670 0.000004 NO Predicted change in Energy=-5.688382D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.903047 8.103818 6.707368 2 9 0 -1.700683 11.030088 3.028633 3 9 0 2.325047 9.169638 -0.070943 4 8 0 1.176766 8.319281 4.494285 5 7 0 1.075842 11.287394 4.983854 6 7 0 2.360223 11.070977 5.333829 7 7 0 2.158297 13.025613 4.219601 8 7 0 -0.481828 7.325083 6.510429 9 7 0 3.578669 4.012492 12.023070 10 6 0 2.965411 12.140597 4.854940 11 6 0 0.976421 12.449396 4.318559 12 6 0 0.041593 10.315423 5.240283 13 6 0 0.061529 9.134831 4.239574 14 6 0 -1.258785 8.317913 4.394924 15 6 0 -1.258956 7.087451 3.487148 16 6 0 -1.429496 7.894385 5.823426 17 6 0 -2.170048 7.376605 8.072953 18 6 0 -0.877351 7.028443 7.794784 19 6 0 2.822867 4.524600 11.308452 20 6 0 0.069569 6.385720 8.710935 21 6 0 -0.201759 6.283320 10.079398 22 6 0 0.694462 5.671895 10.933932 23 6 0 1.891245 5.152986 10.428902 24 6 0 2.175688 5.252717 9.064240 25 6 0 1.269520 5.863726 8.217993 26 6 0 0.191964 9.630208 2.811669 27 6 0 1.222284 9.172543 1.996797 28 6 0 1.320171 9.627612 0.694997 29 6 0 0.426536 10.531782 0.152682 30 6 0 -0.603587 10.998449 0.957459 31 6 0 -0.698926 10.541515 2.256499 32 1 0 4.025649 12.289720 4.975559 33 1 0 0.038276 12.826096 3.946584 34 1 0 0.990101 7.855915 5.328846 35 1 0 -2.086879 8.971584 4.122611 36 1 0 -2.725832 7.234687 8.983480 37 1 0 -1.114406 6.695506 10.485480 38 1 0 0.478413 5.599359 11.989795 39 1 0 3.099952 4.850704 8.675395 40 1 0 1.482912 5.936078 7.162067 41 1 0 1.938784 8.467008 2.385596 42 1 0 0.538392 10.862456 -0.868954 43 1 0 -1.328217 11.710683 0.591842 44 1 0 -0.912542 10.833498 5.205059 45 1 0 0.189888 9.922620 6.243323 46 1 0 -0.406038 6.453566 3.722338 47 1 0 -2.172227 6.512665 3.628443 48 1 0 -1.195226 7.384366 2.441823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.851992 0.000000 3 F 8.626381 5.410652 0.000000 4 O 4.646400 4.216198 4.783615 0.000000 5 N 5.379332 3.405612 5.621066 3.009909 0.000000 6 N 6.196180 4.669749 5.729563 3.110825 1.348685 7 N 7.485337 4.504693 5.771059 4.815435 2.185680 8 N 2.550983 5.228343 7.388869 2.793600 4.522906 9 N 9.327822 12.570525 13.207304 9.000009 10.427794 10 C 7.359747 5.132355 5.788004 4.234593 2.077269 11 C 6.296089 3.293210 5.642990 4.138704 1.342666 12 C 3.964144 2.904767 5.893735 2.414480 1.442274 13 C 3.992707 2.857232 4.868807 1.404902 2.493253 14 C 2.845493 3.068863 5.789064 2.437577 3.822975 15 C 3.755776 3.993713 5.462654 2.909376 5.032984 16 C 1.731060 4.209162 7.103975 2.956308 4.300478 17 C 1.712001 6.246071 9.473325 4.989655 5.947487 18 C 2.538178 6.277518 8.758409 4.096212 5.463969 19 C 8.171099 11.460335 12.301009 7.971331 9.422739 20 C 3.975246 7.549338 9.484660 4.769138 6.239401 21 C 4.688471 8.630867 10.851037 6.102373 7.255177 22 C 6.059717 9.845848 11.661917 6.979278 8.190403 23 C 6.748515 10.109712 11.250264 6.764288 8.242839 24 C 6.283086 9.210473 9.940632 5.593402 7.367261 25 C 4.970946 7.902079 8.986081 4.461429 6.317700 26 C 5.204367 2.364076 3.615470 2.349374 2.871566 27 C 6.352166 3.613709 2.343426 2.639617 3.662861 28 C 7.503740 4.066737 1.343943 4.020806 4.605308 29 C 7.742419 3.611712 2.347294 4.930266 4.932826 30 C 6.835779 2.344010 3.602647 4.780872 4.372165 31 C 5.532699 1.355881 4.055052 3.669363 3.338353 32 H 8.278150 6.178032 6.172046 4.910412 3.115460 33 H 6.210734 2.663129 5.894025 4.680546 2.126047 34 H 4.137437 4.754648 5.715389 0.972647 3.449843 35 H 2.846071 2.362916 6.090173 3.348883 4.013417 36 H 2.442842 7.135559 10.546943 6.046444 6.846471 37 H 4.410975 8.645050 11.374939 6.616685 7.493364 38 H 6.753563 10.702509 12.712921 8.004270 9.043996 39 H 7.105763 9.649705 9.785300 5.762929 7.691259 40 H 4.913500 7.291741 7.967530 3.590326 5.791968 41 H 6.500227 4.497621 2.584080 2.247013 3.930672 42 H 8.766656 4.498082 2.587391 5.969891 5.892774 43 H 7.272498 2.557321 4.499171 5.745051 5.024783 44 H 3.697323 2.323068 6.409884 3.345399 2.051493 45 H 3.617959 3.890370 6.707894 2.569777 2.057616 46 H 4.227149 4.806442 5.406002 2.565553 5.210881 47 H 3.541983 4.581401 6.400815 3.902473 5.931705 48 H 4.650713 3.727079 4.679051 3.273073 5.182016 6 7 8 9 10 6 N 0.000000 7 N 2.258956 0.000000 8 N 4.846995 6.686868 0.000000 9 N 9.800651 12.006163 7.605926 0.000000 10 C 1.318967 1.355855 6.149250 10.854688 0.000000 11 C 2.201300 1.318579 5.761022 11.718044 2.083062 12 C 2.440421 3.587110 3.290801 9.911813 3.468207 13 C 3.198444 4.419844 2.954184 9.959489 4.224433 14 C 4.643072 5.819762 2.462668 10.006309 5.715624 15 C 5.690093 6.890274 3.130595 10.282021 6.726843 16 C 4.969146 6.463283 1.301596 8.864897 6.187366 17 C 6.455581 8.092848 2.300918 7.743928 7.708707 18 C 5.734132 7.613353 1.376227 6.843279 7.038723 19 C 8.874976 11.088764 6.464111 1.159384 9.983563 20 C 6.213178 8.283903 2.455335 5.377381 7.508209 21 C 7.211507 9.239351 3.728438 4.819352 8.463664 22 C 7.955250 10.064901 4.866629 3.501212 9.162721 23 C 7.823192 10.030205 5.069903 2.586406 9.002755 24 C 6.913911 9.159080 4.228362 3.501598 8.110780 25 C 6.051735 8.250436 2.849308 4.820565 7.320196 26 C 3.624700 4.168635 4.410036 11.308333 4.262513 27 C 4.004340 4.545672 5.166235 11.519758 4.474016 28 C 4.968276 4.967061 6.509077 12.843504 5.130988 29 C 5.556452 5.075236 7.178370 13.904790 5.580807 30 C 5.286023 4.730642 6.659123 13.738363 5.406719 31 C 4.371347 4.264767 5.337460 12.502474 4.768263 32 H 2.094598 2.144765 6.879012 10.880244 1.077447 33 H 3.224333 2.146820 6.091383 12.467703 3.140564 34 H 3.494836 5.414876 1.960739 8.141574 4.741828 35 H 5.064702 5.870782 3.314940 10.913674 6.008709 36 H 7.342004 8.948972 3.340615 7.705088 8.573392 37 H 7.599822 9.489050 4.074009 5.620293 8.831585 38 H 8.819393 10.878749 5.824400 3.482936 9.993953 39 H 7.099652 9.357882 4.861973 3.484063 8.231434 40 H 5.520807 7.705567 2.492824 5.632205 6.783560 41 H 3.956051 4.918601 4.917073 10.743037 4.543884 42 H 6.468157 5.761660 8.246766 14.912061 6.347206 43 H 6.041544 5.200525 7.414819 14.629171 6.065813 44 H 3.283894 3.899557 3.768087 10.638720 4.107263 45 H 2.618445 4.195075 2.696247 8.934143 3.814519 46 H 5.618681 7.072120 2.922111 9.525696 6.707591 47 H 6.650537 7.843558 3.438504 10.478236 7.718370 48 H 5.881837 6.799285 4.131101 11.223185 6.764301 11 12 13 14 15 11 C 0.000000 12 C 2.505458 0.000000 13 C 3.439420 1.547777 0.000000 14 C 4.697992 2.528964 1.560358 0.000000 15 C 5.868442 3.896756 2.549821 1.529083 0.000000 16 C 5.366674 2.892332 2.504087 1.499712 2.477584 17 C 7.051876 4.642416 4.771382 3.904402 4.684369 18 C 6.701295 4.263118 4.237674 3.656128 4.324909 19 C 10.727086 8.836956 8.879653 8.879525 9.187071 20 C 7.542117 5.242974 5.248880 4.911807 5.435564 21 C 8.520321 6.303500 6.504151 6.129447 6.724735 22 C 9.475083 7.376058 7.563528 7.319509 7.827787 23 C 9.560900 7.549420 7.583583 7.506554 7.864724 24 C 8.703558 6.693878 6.543537 6.556946 6.801984 25 C 7.659148 5.494740 5.290291 5.199155 5.501962 26 C 3.291491 2.527904 1.517012 2.516642 3.004505 27 C 4.023530 3.635988 2.525633 3.554871 3.567254 28 C 4.605521 4.771527 3.793552 4.696358 4.571697 29 C 4.618890 5.106729 4.334442 5.073277 5.081629 30 C 3.987313 4.384674 3.832458 4.408030 4.703694 31 C 3.270916 3.082605 2.547477 3.135396 3.709270 32 H 3.123290 4.454283 5.119497 6.636086 7.563466 33 H 1.077210 2.824384 3.702948 4.712440 5.901350 34 H 4.703290 2.637554 1.919475 2.478536 3.006767 35 H 4.638683 2.754176 2.157774 1.089578 2.153886 36 H 7.915893 5.582213 5.821046 4.937657 5.690613 37 H 8.689633 6.477053 6.807677 6.304595 7.010789 38 H 10.296547 8.245482 8.528732 8.251694 8.804992 39 H 9.012854 7.142598 6.874755 7.024426 7.135897 40 H 7.124983 4.994929 4.559968 4.565865 4.727423 41 H 4.530111 3.894253 2.721637 3.779428 3.652689 42 H 5.442475 6.153765 5.413792 6.116613 6.037942 43 H 4.443587 5.042929 4.676790 5.096974 5.455444 44 H 2.639164 1.086285 2.183219 2.665403 4.135709 45 H 3.272301 1.087371 2.156872 2.844348 4.211155 46 H 6.181962 4.173544 2.770439 2.157623 1.088390 47 H 6.755370 4.686149 3.498414 2.163513 1.088305 48 H 5.821745 4.237002 2.806326 2.165676 1.088541 16 17 18 19 20 16 C 0.000000 17 C 2.424229 0.000000 18 C 2.222830 1.367355 0.000000 19 C 7.715150 6.597846 5.683898 0.000000 20 C 3.586220 2.530762 1.465975 4.217998 0.000000 21 C 4.713403 3.015834 2.496216 3.708373 1.398856 22 C 5.963886 4.392796 3.763651 2.446764 2.416973 23 C 6.304998 5.195101 4.256882 1.427023 2.790977 24 C 5.520746 4.937506 3.753101 2.446524 2.417490 25 C 4.140315 3.760381 2.478855 3.709054 1.398339 26 C 3.835739 6.191844 5.722242 10.255935 6.733723 27 C 4.827910 7.187001 6.528575 10.529585 7.360352 28 C 6.071699 8.466575 7.873484 11.871994 8.736654 29 C 6.523654 8.912243 8.507363 12.894954 9.516352 30 C 5.830522 8.136450 7.911063 12.680472 9.046922 31 C 4.501555 6.783214 6.560954 11.425591 7.714983 32 H 7.056661 8.492303 7.724538 10.092042 8.028750 33 H 5.477104 7.183353 7.018532 11.439662 8.011146 34 H 2.469928 4.212648 3.202021 7.086069 3.800971 35 H 2.117849 4.260995 4.327079 9.773309 5.691193 36 H 3.478740 1.076149 2.207355 6.598342 2.934159 37 H 4.824037 2.720029 2.721559 4.570802 2.155637 38 H 6.850647 5.051197 4.634489 2.667545 3.396533 39 H 6.157404 5.875033 4.619195 2.667603 3.397169 40 H 3.756201 4.030998 2.676646 4.580421 2.144460 41 H 4.846843 7.100529 6.265733 9.794975 6.916332 42 H 7.580896 9.972187 9.579371 13.916769 10.584670 43 H 6.476408 8.686768 8.602850 13.554225 9.809623 44 H 3.047623 4.664359 4.602864 9.539752 5.747907 45 H 2.629155 3.924160 3.452867 7.856635 4.314307 46 H 2.745541 4.784515 4.139738 8.467340 5.011676 47 H 2.697915 4.527700 4.393305 9.374748 5.556392 48 H 3.427862 5.714889 5.374189 10.145956 6.472925 21 22 23 24 25 21 C 0.000000 22 C 1.381044 0.000000 23 C 2.404261 1.398789 0.000000 24 C 2.782973 2.421877 1.397554 0.000000 25 C 2.409471 2.782772 2.404125 1.382247 0.000000 26 C 8.011028 9.049415 8.997517 7.886205 6.676515 27 C 8.700802 9.612779 9.365082 8.137738 7.046544 28 C 10.078072 10.994317 10.728341 9.482396 8.412185 29 C 10.815909 11.829017 11.690916 10.504472 9.356848 30 C 10.276366 11.383635 11.406221 10.317835 9.087864 31 C 8.920603 10.047516 10.125878 9.087361 7.829169 32 H 8.944104 9.507609 9.231880 8.346202 7.707336 33 H 8.970894 10.021787 10.214233 9.386959 8.260477 34 H 5.144058 6.022819 5.841957 4.704830 3.520520 35 H 6.801747 8.063368 8.377140 7.511268 6.139735 36 H 2.911543 4.236153 5.266889 5.287686 4.292824 37 H 1.080613 2.126239 3.378832 3.863454 3.393590 38 H 2.140105 1.080178 2.152145 3.399966 3.862930 39 H 3.863277 3.400254 2.151078 1.080315 2.141474 40 H 3.386667 3.862436 3.384108 2.136629 1.079699 41 H 8.279192 9.079375 8.699413 7.415665 6.421982 42 H 11.890447 12.894744 12.730665 11.524680 10.396848 43 H 10.988126 12.145659 12.253003 11.214464 9.954563 44 H 6.705857 7.876839 8.210845 7.454901 6.207882 45 H 5.302204 6.350203 6.569863 5.805942 4.641071 46 H 6.362620 7.336839 7.207428 6.053368 4.833872 47 H 6.749087 7.892717 8.037835 7.073876 5.773276 48 H 7.780220 8.866758 8.848660 7.730678 6.461536 26 27 28 29 30 26 C 0.000000 27 C 1.391054 0.000000 28 C 2.398573 1.382516 0.000000 29 C 2.817458 2.425181 1.382104 0.000000 30 C 2.437844 2.783516 2.376747 1.388020 0.000000 31 C 1.390100 2.373304 2.711135 2.385960 1.380357 32 H 5.143206 5.142828 5.720983 6.269299 6.264371 33 H 3.394901 4.307202 4.737759 4.450653 3.561902 34 H 3.181402 3.590260 4.971962 5.854104 5.614658 35 H 2.710254 3.938277 4.877181 4.950940 4.040609 36 H 7.234868 8.255704 9.528650 9.939379 9.115199 37 H 8.319041 9.146232 10.506091 11.129161 10.467064 38 H 10.028349 10.638656 12.021141 12.823756 12.330180 39 H 8.104525 8.173592 9.469594 10.585765 10.539332 40 H 5.851419 6.101037 7.448281 8.447952 8.275158 41 H 2.141483 1.078108 2.141916 3.396481 3.861531 42 H 3.896849 3.396475 2.140552 1.079628 2.158331 43 H 3.401024 3.862785 3.371022 2.159128 1.079834 44 H 2.897613 4.196332 5.174923 5.235521 4.262015 45 H 3.444090 4.434122 5.669963 6.125601 5.452282 46 H 3.358270 3.608567 4.713720 5.483381 5.323490 47 H 3.996948 4.610848 5.523118 5.915047 5.451334 48 H 2.665499 3.039733 3.796152 4.216219 3.951578 31 32 33 34 35 31 C 0.000000 32 H 5.724607 0.000000 33 H 2.935841 4.152786 0.000000 34 H 4.416398 5.384978 5.245885 0.000000 35 H 2.805970 7.007178 4.405057 3.488198 0.000000 36 H 7.765033 9.338056 8.017136 5.248851 5.201262 37 H 9.092883 9.384808 9.037143 5.689145 6.827323 38 H 10.979439 10.321982 10.821861 7.051391 8.935615 39 H 9.381845 8.359705 9.764342 4.968114 8.038203 40 H 7.073546 7.184365 7.739421 2.699877 5.585338 41 H 3.358237 5.067153 5.005023 3.152167 4.413364 42 H 3.376746 6.953875 5.224500 6.903336 5.948375 43 H 2.129330 6.943785 3.790216 6.532461 4.532611 44 H 2.970672 5.153541 2.541311 3.535728 2.453057 45 H 4.131318 4.682249 3.705155 2.397473 3.253545 46 H 4.352676 7.434454 6.391935 2.548853 3.053827 47 H 4.503829 8.579205 6.696786 3.833538 2.509535 48 H 3.201288 7.598674 5.779122 3.651426 2.477771 36 37 38 39 40 36 H 0.000000 37 H 2.267909 0.000000 38 H 4.688220 2.449811 0.000000 39 H 6.302226 4.943734 4.291642 0.000000 40 H 4.766283 4.285774 4.942606 2.466377 0.000000 41 H 8.173698 8.835627 10.129005 7.347622 5.424768 42 H 10.994832 12.207308 13.894287 11.567080 9.468823 43 H 9.612880 11.094223 13.058542 11.489640 9.187838 44 H 5.524123 6.711674 8.681221 7.996071 5.792478 45 H 4.820256 5.487380 7.196927 6.333070 4.290514 46 H 5.802690 6.804440 8.358395 6.276456 3.958239 47 H 5.431778 6.940560 8.818856 7.485300 5.116541 48 H 6.720002 8.073504 9.856524 7.982819 5.616997 41 42 43 44 45 41 H 0.000000 42 H 4.276840 0.000000 43 H 4.940878 2.517468 0.000000 44 H 4.656147 6.244973 4.714235 0.000000 45 H 4.478783 7.182564 6.118909 1.767213 0.000000 46 H 3.367346 6.435078 6.187706 4.651753 4.329529 47 H 4.718531 6.818703 6.078872 4.768870 4.903568 48 H 3.316217 5.105271 4.707137 4.428532 4.776261 46 47 48 46 H 0.000000 47 H 1.769670 0.000000 48 H 1.768876 1.767048 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2386805 0.0704383 0.0657913 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6038488013 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5640025731 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= -0.005598 -0.000307 0.001182 Rot= 1.000000 0.000041 -0.000086 0.000123 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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 113. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 2235 2103. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2723 400. Error on total polarization charges = 0.01045 SCF Done: E(RPW6B95D3) = -1797.55965640 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 -0.000049224 0.000060379 0.000009314 2 9 0.000068322 -0.000087443 0.000000436 3 9 0.000064736 -0.000032667 -0.000036047 4 8 -0.000030113 -0.000129127 0.000072149 5 7 0.000105124 0.000209996 -0.000047214 6 7 0.000033075 -0.000078964 0.000037161 7 7 0.000031094 0.000147241 -0.000051788 8 7 -0.000037324 0.000035160 -0.000023080 9 7 0.000075502 0.000035118 0.000037471 10 6 -0.000130511 -0.000099131 0.000033574 11 6 0.000037583 -0.000076663 0.000024322 12 6 -0.000028436 -0.000127527 0.000028924 13 6 -0.000028603 0.000106447 -0.000044817 14 6 -0.000069167 -0.000047633 -0.000044620 15 6 0.000050780 0.000011160 -0.000008390 16 6 0.000147833 -0.000003234 -0.000022473 17 6 0.000015274 0.000020223 -0.000063261 18 6 0.000027974 -0.000042615 0.000040968 19 6 -0.000122534 -0.000112721 -0.000044428 20 6 0.000017054 0.000006796 -0.000022787 21 6 -0.000020287 -0.000015306 -0.000066201 22 6 0.000080974 -0.000027999 0.000034239 23 6 0.000007980 0.000055656 0.000003591 24 6 0.000044154 -0.000031635 0.000054716 25 6 -0.000063359 0.000058228 0.000020212 26 6 -0.000077236 0.000028280 0.000024324 27 6 -0.000000823 0.000016100 -0.000072618 28 6 -0.000057964 0.000018966 0.000122117 29 6 -0.000028754 0.000007006 -0.000016172 30 6 0.000026829 -0.000003537 -0.000046702 31 6 -0.000009455 0.000033611 0.000122693 32 1 -0.000005552 -0.000009446 -0.000014007 33 1 -0.000035402 -0.000029241 -0.000040051 34 1 0.000046342 0.000021255 0.000018708 35 1 -0.000006612 0.000070511 -0.000008053 36 1 -0.000003377 0.000005318 -0.000024846 37 1 0.000001297 -0.000009540 0.000001668 38 1 0.000010008 -0.000003421 -0.000018993 39 1 -0.000026334 0.000002582 0.000008984 40 1 -0.000015469 -0.000007971 0.000014868 41 1 0.000007438 -0.000016931 -0.000029362 42 1 -0.000008707 0.000003982 -0.000000106 43 1 0.000005934 0.000001998 0.000005522 44 1 0.000018935 0.000008887 0.000017105 45 1 0.000004428 0.000029503 0.000007856 46 1 -0.000031786 -0.000013112 -0.000011435 47 1 -0.000033039 -0.000003442 -0.000007821 48 1 -0.000008599 0.000014902 0.000024351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000209996 RMS 0.000052417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000187068 RMS 0.000040037 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= -4.29D-06 DEPred=-5.69D-06 R= 7.54D-01 TightC=F SS= 1.41D+00 RLast= 2.54D-02 DXNew= 3.5676D-01 7.6102D-02 Trust test= 7.54D-01 RLast= 2.54D-02 DXMaxT set to 2.12D-01 ITU= 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00186 0.00377 0.00400 0.00758 0.00868 Eigenvalues --- 0.01059 0.01220 0.01387 0.01673 0.01726 Eigenvalues --- 0.01801 0.01813 0.01848 0.01950 0.02109 Eigenvalues --- 0.02124 0.02184 0.02191 0.02210 0.02225 Eigenvalues --- 0.02227 0.02242 0.02255 0.02261 0.02267 Eigenvalues --- 0.02281 0.02291 0.02299 0.02311 0.02317 Eigenvalues --- 0.02324 0.02336 0.02464 0.02494 0.02559 Eigenvalues --- 0.02660 0.03540 0.04532 0.04931 0.05152 Eigenvalues --- 0.05452 0.05636 0.05696 0.05926 0.05970 Eigenvalues --- 0.07056 0.07449 0.08109 0.09664 0.12758 Eigenvalues --- 0.15808 0.15859 0.15971 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16014 0.16041 0.16104 0.16135 0.16947 Eigenvalues --- 0.18897 0.19384 0.20623 0.22010 0.22375 Eigenvalues --- 0.22406 0.22937 0.23425 0.23538 0.23812 Eigenvalues --- 0.24111 0.24524 0.24594 0.24994 0.24998 Eigenvalues --- 0.25001 0.25110 0.25452 0.26000 0.26649 Eigenvalues --- 0.28041 0.29132 0.29517 0.30097 0.31048 Eigenvalues --- 0.31128 0.33551 0.34869 0.34893 0.34976 Eigenvalues --- 0.35049 0.35107 0.35360 0.35572 0.35833 Eigenvalues --- 0.35949 0.35976 0.35996 0.36026 0.36037 Eigenvalues --- 0.36220 0.36312 0.36421 0.36481 0.38268 Eigenvalues --- 0.39011 0.39894 0.41254 0.42172 0.42920 Eigenvalues --- 0.43578 0.44075 0.45165 0.46101 0.46456 Eigenvalues --- 0.47290 0.47451 0.47496 0.47909 0.48190 Eigenvalues --- 0.48422 0.48883 0.49817 0.50074 0.53116 Eigenvalues --- 0.53399 0.53699 0.54552 0.56743 0.60232 Eigenvalues --- 0.64346 0.67565 1.28592 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-4.25142815D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.05208 0.05428 0.83922 -0.40354 -0.21345 RFO-DIIS coefs: -0.41572 0.04272 0.02569 0.06584 -0.04712 Iteration 1 RMS(Cart)= 0.00410072 RMS(Int)= 0.00000521 Iteration 2 RMS(Cart)= 0.00000933 RMS(Int)= 0.00000043 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27123 0.00000 0.00011 -0.00015 -0.00004 3.27119 R2 3.23521 -0.00002 -0.00019 0.00011 -0.00008 3.23513 R3 2.56224 -0.00008 -0.00001 -0.00001 -0.00003 2.56222 R4 2.53968 0.00008 -0.00011 0.00003 -0.00008 2.53961 R5 2.65488 0.00009 -0.00018 0.00007 -0.00011 2.65477 R6 1.83804 -0.00000 -0.00005 0.00002 -0.00003 1.83800 R7 2.54865 -0.00006 0.00062 -0.00065 -0.00004 2.54861 R8 2.53727 -0.00004 -0.00027 0.00033 0.00007 2.53734 R9 2.72550 0.00006 -0.00002 -0.00003 -0.00006 2.72544 R10 2.49249 -0.00003 0.00008 -0.00010 -0.00001 2.49247 R11 2.56220 0.00007 -0.00006 0.00009 0.00003 2.56222 R12 2.49175 0.00000 0.00062 -0.00068 -0.00006 2.49170 R13 2.45966 0.00000 -0.00003 0.00006 0.00003 2.45969 R14 2.60069 0.00004 0.00006 -0.00001 0.00005 2.60074 R15 2.19092 0.00006 0.00004 -0.00001 0.00003 2.19095 R16 2.03608 -0.00001 0.00023 -0.00023 -0.00000 2.03608 R17 2.03563 0.00004 -0.00001 0.00002 0.00001 2.03564 R18 2.92487 -0.00001 -0.00024 0.00030 0.00005 2.92493 R19 2.05278 -0.00001 -0.00009 0.00006 -0.00003 2.05275 R20 2.05483 -0.00000 0.00001 0.00001 0.00003 2.05486 R21 2.94865 -0.00007 0.00032 -0.00021 0.00011 2.94876 R22 2.86674 -0.00008 0.00068 -0.00062 0.00006 2.86680 R23 2.88955 0.00001 -0.00007 0.00005 -0.00002 2.88953 R24 2.83405 -0.00007 0.00020 -0.00023 -0.00003 2.83402 R25 2.05900 0.00005 -0.00010 0.00008 -0.00002 2.05899 R26 2.05676 -0.00001 0.00002 -0.00004 -0.00001 2.05675 R27 2.05660 0.00003 -0.00018 0.00015 -0.00003 2.05657 R28 2.05705 -0.00002 0.00010 -0.00009 0.00001 2.05706 R29 2.58393 0.00001 0.00003 0.00002 0.00005 2.58398 R30 2.03363 -0.00002 0.00008 -0.00010 -0.00002 2.03360 R31 2.77029 0.00004 -0.00014 0.00021 0.00007 2.77036 R32 2.69668 0.00000 -0.00023 0.00015 -0.00008 2.69660 R33 2.64345 -0.00001 0.00025 -0.00015 0.00010 2.64355 R34 2.64248 -0.00005 0.00037 -0.00028 0.00008 2.64256 R35 2.60979 0.00007 -0.00028 0.00022 -0.00005 2.60974 R36 2.04206 -0.00000 -0.00005 0.00001 -0.00004 2.04203 R37 2.64333 -0.00006 0.00039 -0.00032 0.00007 2.64340 R38 2.04124 -0.00002 0.00006 -0.00006 0.00000 2.04124 R39 2.64099 -0.00004 0.00019 -0.00019 -0.00000 2.64099 R40 2.61207 0.00007 -0.00026 0.00024 -0.00002 2.61205 R41 2.04150 -0.00003 0.00011 -0.00010 0.00001 2.04151 R42 2.04034 -0.00002 -0.00003 -0.00003 -0.00005 2.04028 R43 2.62871 0.00002 0.00017 -0.00014 0.00004 2.62875 R44 2.62691 -0.00012 0.00004 -0.00011 -0.00007 2.62684 R45 2.61258 -0.00006 0.00023 -0.00019 0.00004 2.61261 R46 2.03733 0.00001 -0.00009 0.00009 -0.00000 2.03733 R47 2.61180 0.00003 0.00006 -0.00002 0.00005 2.61185 R48 2.62298 -0.00002 -0.00005 0.00003 -0.00002 2.62296 R49 2.04020 0.00000 0.00005 -0.00003 0.00002 2.04022 R50 2.60850 0.00003 0.00001 -0.00000 0.00001 2.60850 R51 2.04059 -0.00001 -0.00000 -0.00000 -0.00001 2.04058 A1 1.56225 -0.00004 0.00023 -0.00025 -0.00002 1.56224 A2 1.85435 0.00006 -0.00055 0.00065 0.00010 1.85445 A3 1.91556 0.00009 -0.00125 0.00124 -0.00001 1.91554 A4 2.12778 -0.00001 0.00116 -0.00105 0.00011 2.12789 A5 2.23729 -0.00008 0.00013 -0.00020 -0.00008 2.23722 A6 1.78504 -0.00010 0.00237 -0.00234 0.00003 1.78507 A7 1.78560 -0.00011 0.00182 -0.00179 0.00003 1.78562 A8 1.95801 -0.00001 -0.00027 0.00025 -0.00002 1.95799 A9 2.01124 0.00011 -0.00263 0.00261 -0.00003 2.01121 A10 2.12128 -0.00005 0.00136 -0.00137 -0.00001 2.12127 A11 2.15064 -0.00006 0.00127 -0.00123 0.00004 2.15067 A12 1.92731 0.00002 -0.00031 0.00030 -0.00001 1.92730 A13 2.13914 -0.00004 -0.00023 0.00030 0.00006 2.13920 A14 2.21665 0.00002 0.00054 -0.00059 -0.00005 2.21659 A15 1.97127 -0.00002 -0.00058 0.00054 -0.00005 1.97122 A16 1.87831 -0.00003 0.00047 -0.00067 -0.00020 1.87811 A17 1.88563 0.00002 0.00060 -0.00022 0.00038 1.88601 A18 1.93278 -0.00001 -0.00040 0.00014 -0.00027 1.93251 A19 1.89558 0.00006 0.00019 0.00008 0.00027 1.89585 A20 1.89862 -0.00001 -0.00024 0.00012 -0.00013 1.89849 A21 1.91324 0.00001 -0.00017 0.00046 0.00029 1.91353 A22 1.92808 -0.00001 -0.00018 0.00010 -0.00008 1.92799 A23 1.86707 0.00007 0.00103 -0.00068 0.00034 1.86741 A24 1.90083 0.00003 -0.00051 0.00041 -0.00010 1.90073 A25 1.93970 -0.00005 -0.00064 0.00029 -0.00035 1.93936 A26 1.91498 -0.00006 0.00049 -0.00059 -0.00010 1.91488 A27 1.94152 0.00004 -0.00034 0.00021 -0.00013 1.94139 A28 1.91665 -0.00003 -0.00037 0.00007 -0.00030 1.91636 A29 1.87981 -0.00003 0.00044 -0.00038 0.00007 1.87988 A30 1.91582 0.00001 0.00030 0.00002 0.00032 1.91614 A31 1.91167 -0.00001 -0.00012 0.00012 0.00000 1.91167 A32 1.89755 0.00002 0.00009 -0.00005 0.00004 1.89759 A33 1.91802 0.00004 -0.00015 0.00022 0.00008 1.91810 A34 1.92626 -0.00000 -0.00027 0.00021 -0.00006 1.92620 A35 1.92901 -0.00003 0.00031 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2.08986 0.00001 -0.00012 0.00014 0.00002 2.08988 A55 2.09990 0.00000 -0.00023 0.00017 -0.00006 2.09985 A56 2.09340 -0.00001 0.00035 -0.00031 0.00004 2.09344 A57 2.09369 0.00000 -0.00019 0.00017 -0.00002 2.09367 A58 2.09485 0.00002 -0.00011 0.00016 0.00005 2.09491 A59 2.09464 -0.00002 0.00030 -0.00033 -0.00003 2.09461 A60 2.08971 0.00001 -0.00022 0.00021 -0.00001 2.08970 A61 2.09329 -0.00001 0.00036 -0.00029 0.00006 2.09335 A62 2.10019 -0.00000 -0.00014 0.00008 -0.00006 2.10013 A63 2.10802 0.00003 -0.00003 0.00012 0.00010 2.10812 A64 2.08213 -0.00002 0.00031 -0.00026 0.00005 2.08219 A65 2.09301 -0.00001 -0.00028 0.00013 -0.00015 2.09286 A66 2.10323 0.00016 0.00043 -0.00026 0.00017 2.10340 A67 2.13517 -0.00019 -0.00017 0.00001 -0.00016 2.13501 A68 2.04476 0.00002 -0.00026 0.00025 -0.00001 2.04475 A69 2.08948 -0.00002 0.00016 -0.00012 0.00003 2.08952 A70 2.09013 0.00004 -0.00018 0.00014 -0.00004 2.09008 A71 2.10358 -0.00002 0.00003 -0.00002 0.00001 2.10359 A72 2.06851 -0.00002 0.00012 -0.00008 0.00004 2.06855 A73 2.07459 0.00001 0.00001 0.00003 0.00004 2.07463 A74 2.14008 0.00001 -0.00013 0.00005 -0.00008 2.14000 A75 2.06270 -0.00002 0.00006 -0.00001 0.00005 2.06275 A76 2.09982 0.00002 -0.00006 0.00001 -0.00005 2.09977 A77 2.12066 -0.00000 0.00000 -0.00000 -0.00000 2.12066 A78 2.07786 -0.00001 -0.00003 0.00000 -0.00002 2.07784 A79 2.12172 0.00001 -0.00004 0.00005 0.00001 2.12172 A80 2.08361 0.00001 0.00007 -0.00005 0.00002 2.08362 A81 2.07407 -0.00010 -0.00014 0.00004 -0.00010 2.07397 A82 2.05745 0.00008 -0.00007 0.00014 0.00007 2.05752 A83 2.15148 0.00001 0.00021 -0.00017 0.00003 2.15151 A84 3.14124 0.00002 0.00195 -0.00203 -0.00007 3.14116 A85 3.14360 -0.00014 -0.00097 -0.00196 -0.00293 3.14067 D1 0.00100 -0.00003 0.00050 -0.00123 -0.00072 0.00027 D2 3.13453 -0.00004 0.00181 -0.00159 0.00023 3.13476 D3 0.00504 0.00002 -0.00051 0.00109 0.00058 0.00562 D4 -3.12052 0.00001 -0.00057 0.00045 -0.00011 -3.12063 D5 1.24692 -0.00001 0.00056 -0.00030 0.00026 1.24718 D6 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0.00001 -0.00021 0.00028 0.00008 0.00565 D25 3.13350 0.00003 -0.00019 0.00008 -0.00012 3.13338 D26 -0.00677 0.00002 -0.00035 0.00101 0.00066 -0.00611 D27 -3.14034 0.00003 -0.00166 0.00137 -0.00029 -3.14063 D28 0.01089 -0.00001 -0.00005 -0.00015 -0.00020 0.01069 D29 -3.13861 -0.00001 0.00024 -0.00020 0.00004 -3.13858 D30 1.24612 0.00008 0.00268 0.00024 0.00292 1.24903 D31 -2.92575 0.00010 0.00204 0.00090 0.00293 -2.92282 D32 -0.81413 0.00001 0.00191 0.00062 0.00253 -0.81160 D33 -2.92902 0.00001 0.00259 -0.00016 0.00244 -2.92658 D34 -0.81770 0.00004 0.00195 0.00050 0.00245 -0.81525 D35 1.29392 -0.00005 0.00182 0.00022 0.00204 1.29597 D36 -0.84523 0.00003 0.00217 0.00012 0.00229 -0.84294 D37 1.26610 0.00005 0.00153 0.00077 0.00230 1.26840 D38 -2.90547 -0.00004 0.00140 0.00049 0.00190 -2.90357 D39 -0.98039 -0.00002 0.00059 0.00046 0.00105 -0.97934 D40 1.14403 -0.00000 0.00050 0.00067 0.00116 1.14519 D41 -3.07547 -0.00002 0.00066 0.00043 0.00108 -3.07439 D42 -3.08260 -0.00006 0.00123 -0.00043 0.00081 -3.08179 D43 -0.95818 -0.00004 0.00114 -0.00022 0.00092 -0.95726 D44 1.10550 -0.00005 0.00130 -0.00046 0.00084 1.10634 D45 1.07389 0.00003 0.00204 -0.00068 0.00136 1.07525 D46 -3.08488 0.00004 0.00194 -0.00046 0.00147 -3.08340 D47 -1.02119 0.00003 0.00210 -0.00071 0.00139 -1.01980 D48 0.08650 -0.00001 -0.00025 -0.00051 -0.00076 0.08574 D49 -3.06187 -0.00001 -0.00051 -0.00023 -0.00073 -3.06260 D50 2.17447 0.00002 -0.00018 -0.00021 -0.00039 2.17408 D51 -0.97389 0.00002 -0.00044 0.00008 -0.00036 -0.97426 D52 -2.00543 -0.00001 -0.00091 0.00010 -0.00081 -2.00624 D53 1.12939 -0.00001 -0.00116 0.00038 -0.00078 1.12861 D54 1.01833 0.00001 -0.00022 0.00081 0.00059 1.01892 D55 3.11223 0.00002 -0.00043 0.00104 0.00061 3.11284 D56 -1.07539 0.00000 -0.00035 0.00092 0.00056 -1.07482 D57 -1.10658 0.00002 0.00027 0.00056 0.00084 -1.10574 D58 0.98732 0.00002 0.00006 0.00080 0.00085 0.98818 D59 3.08289 0.00001 0.00014 0.00067 0.00081 3.08370 D60 3.09444 -0.00001 0.00005 0.00055 0.00060 3.09503 D61 -1.09485 -0.00000 -0.00017 0.00078 0.00061 -1.09424 D62 1.00072 -0.00002 -0.00009 0.00065 0.00057 1.00129 D63 2.29620 -0.00002 -0.00323 0.00047 -0.00276 2.29344 D64 -0.85418 -0.00003 -0.00180 0.00008 -0.00172 -0.85591 D65 -1.84728 0.00001 -0.00370 0.00079 -0.00291 -1.85019 D66 1.28552 0.00000 -0.00227 0.00040 -0.00187 1.28365 D67 0.24353 0.00002 -0.00361 0.00092 -0.00270 0.24083 D68 -2.90685 0.00001 -0.00218 0.00053 -0.00166 -2.90851 D69 -0.00994 -0.00001 0.00042 -0.00077 -0.00035 -0.01029 D70 3.14022 -0.00001 0.00011 -0.00072 -0.00060 3.13961 D71 3.11394 -0.00000 0.00048 -0.00007 0.00041 3.11435 D72 -0.01909 -0.00000 0.00017 -0.00001 0.00016 -0.01893 D73 2.94017 0.00003 0.00639 0.00070 0.00709 2.94726 D74 -0.20005 0.00003 0.00641 0.00071 0.00712 -0.19294 D75 -0.21041 0.00003 0.00672 0.00063 0.00736 -0.20305 D76 2.93255 0.00002 0.00674 0.00065 0.00739 2.93993 D77 3.13764 -0.00000 0.00042 0.00006 0.00047 3.13811 D78 -0.01812 -0.00000 0.00099 -0.00008 0.00092 -0.01721 D79 -0.00531 0.00000 0.00041 0.00004 0.00045 -0.00486 D80 3.12211 0.00001 0.00098 -0.00009 0.00089 3.12300 D81 -3.14060 0.00001 -0.00046 0.00009 -0.00038 -3.14098 D82 -0.00566 -0.00000 -0.00034 -0.00003 -0.00037 -0.00602 D83 0.00233 0.00000 -0.00045 0.00010 -0.00035 0.00198 D84 3.13727 -0.00001 -0.00033 -0.00001 -0.00034 3.13693 D85 0.00485 -0.00001 -0.00009 -0.00017 -0.00026 0.00459 D86 3.13874 0.00000 0.00017 -0.00011 0.00005 3.13879 D87 -3.12274 -0.00001 -0.00067 -0.00003 -0.00070 -3.12344 D88 0.01114 -0.00000 -0.00041 0.00002 -0.00039 0.01076 D89 3.13760 0.00001 0.00007 0.00006 0.00014 3.13774 D90 -0.00140 0.00001 -0.00018 0.00016 -0.00002 -0.00142 D91 0.00369 0.00000 -0.00018 0.00001 -0.00017 0.00351 D92 -3.13531 -0.00000 -0.00044 0.00010 -0.00034 -3.13565 D93 -3.14053 -0.00001 -0.00012 0.00007 -0.00005 -3.14058 D94 0.00358 -0.00000 -0.00008 0.00002 -0.00006 0.00352 D95 -0.00153 -0.00000 0.00014 -0.00002 0.00012 -0.00142 D96 -3.14060 0.00000 0.00017 -0.00007 0.00010 -3.14051 D97 0.00104 -0.00000 0.00018 -0.00011 0.00007 0.00112 D98 -3.13386 0.00001 0.00006 0.00001 0.00006 -3.13380 D99 3.14010 -0.00001 0.00015 -0.00006 0.00009 3.14020 D100 0.00520 0.00000 0.00002 0.00006 0.00008 0.00528 D101 3.13356 0.00000 -0.00000 0.00016 0.00016 3.13372 D102 -0.00947 0.00000 0.00006 0.00007 0.00013 -0.00934 D103 -0.00160 0.00000 0.00024 -0.00010 0.00014 -0.00146 D104 3.13855 0.00001 0.00031 -0.00020 0.00011 3.13866 D105 0.02901 -0.00002 -0.00033 -0.00006 -0.00039 0.02862 D106 -3.13405 0.00000 -0.00036 0.00019 -0.00018 -3.13422 D107 -3.11914 -0.00002 -0.00058 0.00022 -0.00036 -3.11950 D108 0.00098 0.00000 -0.00061 0.00046 -0.00015 0.00084 D109 3.14152 -0.00000 -0.00014 0.00009 -0.00005 3.14147 D110 -0.00090 -0.00001 0.00039 -0.00042 -0.00003 -0.00093 D111 0.00138 -0.00000 -0.00020 0.00018 -0.00002 0.00136 D112 -3.14104 -0.00001 0.00032 -0.00033 -0.00000 -3.14104 D113 -3.13841 0.00000 -0.00014 0.00008 -0.00006 -3.13847 D114 -0.00110 0.00000 0.00032 -0.00028 0.00003 -0.00107 D115 0.00401 0.00001 -0.00067 0.00059 -0.00008 0.00393 D116 3.14132 0.00001 -0.00021 0.00023 0.00002 3.14134 D117 -0.00450 0.00000 0.00030 -0.00023 0.00007 -0.00444 D118 3.13428 0.00000 0.00051 -0.00037 0.00014 3.13442 D119 3.14142 0.00000 -0.00016 0.00013 -0.00002 3.14140 D120 -0.00298 0.00000 0.00005 -0.00000 0.00005 -0.00293 D121 3.12244 0.00001 0.00031 -0.00005 0.00026 3.12270 D122 0.00213 -0.00001 0.00034 -0.00029 0.00004 0.00217 D123 -0.01641 0.00001 0.00011 0.00008 0.00019 -0.01622 D124 -3.13672 -0.00001 0.00014 -0.00016 -0.00003 -3.13675 Item Value Threshold Converged? Maximum Force 0.000187 0.000002 NO RMS Force 0.000040 0.000001 NO Maximum Displacement 0.021434 0.000006 NO RMS Displacement 0.004101 0.000004 NO Predicted change in Energy=-1.283484D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900850 8.109997 6.709215 2 9 0 -1.699745 11.028821 3.030416 3 9 0 2.324858 9.170700 -0.072006 4 8 0 1.177680 8.317023 4.493686 5 7 0 1.076567 11.287264 4.981546 6 7 0 2.362408 11.071707 5.326580 7 7 0 2.154399 13.027836 4.216128 8 7 0 -0.481926 7.324424 6.510923 9 7 0 3.577144 4.011256 12.024199 10 6 0 2.964748 12.142713 4.847217 11 6 0 0.973532 12.450187 4.318341 12 6 0 0.044138 10.314067 5.240470 13 6 0 0.063086 9.133547 4.239613 14 6 0 -1.257842 8.317566 4.395258 15 6 0 -1.258498 7.086596 3.488186 16 6 0 -1.428763 7.895381 5.824117 17 6 0 -2.168868 7.381529 8.074624 18 6 0 -0.877239 7.029813 7.795838 19 6 0 2.820632 4.521720 11.309132 20 6 0 0.068893 6.385664 8.711864 21 6 0 -0.205349 6.277526 10.079357 22 6 0 0.690403 5.665311 10.933772 23 6 0 1.889617 5.151032 10.429672 24 6 0 2.176871 5.256183 9.066008 25 6 0 1.271179 5.868041 8.219880 26 6 0 0.193009 9.629524 2.811836 27 6 0 1.222961 9.172313 1.996211 28 6 0 1.320342 9.628181 0.694632 29 6 0 0.426450 10.532736 0.153318 30 6 0 -0.603364 10.998851 0.958791 31 6 0 -0.698142 10.541079 2.257581 32 1 0 4.025264 12.292727 4.964217 33 1 0 0.033680 12.826544 3.950341 34 1 0 0.990915 7.853375 5.328047 35 1 0 -2.085497 8.971544 4.122384 36 1 0 -2.724477 7.242210 8.985644 37 1 0 -1.120108 6.685404 10.484983 38 1 0 0.471961 5.588351 11.988828 39 1 0 3.102926 4.857702 8.677772 40 1 0 1.486862 5.944444 7.164733 41 1 0 1.939586 8.466515 2.384299 42 1 0 0.537873 10.864043 -0.868171 43 1 0 -1.328209 11.711231 0.593898 44 1 0 -0.910618 10.831079 5.207057 45 1 0 0.194700 9.921571 6.243310 46 1 0 -0.406357 6.452013 3.724283 47 1 0 -2.172411 6.512789 3.629189 48 1 0 -1.193781 7.382885 2.442737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.847242 0.000000 3 F 8.626591 5.410643 0.000000 4 O 4.646056 4.215992 4.784383 0.000000 5 N 5.375845 3.403176 5.619293 3.011738 0.000000 6 N 6.195586 4.666401 5.723633 3.112167 1.348666 7 N 7.480386 4.500712 5.770151 4.819003 2.185676 8 N 2.551007 5.226814 7.390651 2.794421 4.524600 9 N 9.328083 12.569006 13.210081 9.000315 10.430347 10 C 7.357654 5.128257 5.782825 4.237275 2.077273 11 C 6.290021 3.290204 5.644135 4.141916 1.342701 12 C 3.960819 2.904539 5.893333 2.414703 1.442243 13 C 3.991429 2.856886 4.868988 1.404844 2.493211 14 C 2.845515 3.067406 5.789648 2.437511 3.822605 15 C 3.757619 3.993169 5.464329 2.908598 5.032720 16 C 1.731040 4.206738 7.104954 2.956581 4.300172 17 C 1.711959 6.242344 9.474296 4.989754 5.945986 18 C 2.538217 6.275176 8.760124 4.096804 5.464749 19 C 8.171311 11.459203 12.304028 7.972071 9.426171 20 C 3.975336 7.547572 9.486947 4.769966 6.241503 21 C 4.688447 8.631084 10.854611 6.105083 7.261437 22 C 6.059741 9.845968 11.665605 6.981670 8.196614 23 C 6.748766 10.108458 11.253106 6.765078 8.245998 24 C 6.283468 9.207599 9.942265 5.592249 7.366644 25 C 4.971347 7.898771 8.987389 4.459907 6.316064 26 C 5.202931 2.363965 3.615500 2.349650 2.869916 27 C 6.351908 3.613643 2.343438 2.640256 3.661512 28 C 7.503236 4.066768 1.343903 4.021480 4.603217 29 C 7.740826 3.611717 2.347310 4.930774 4.929883 30 C 6.833103 2.344051 3.602660 4.781192 4.368970 31 C 5.529840 1.355867 4.055051 3.669509 3.335621 32 H 8.277156 6.173555 6.164574 4.912877 3.115457 33 H 6.202312 2.661360 5.898641 4.683988 2.126118 34 H 4.137549 4.754180 5.716233 0.972630 3.452390 35 H 2.845832 2.360845 6.089647 3.348819 4.012401 36 H 2.442599 7.131146 10.547790 6.046465 6.844209 37 H 4.411001 8.647071 11.379565 6.621001 7.502688 38 H 6.753433 10.703653 12.717318 8.007549 9.052357 39 H 7.106191 9.645776 9.786008 5.760213 7.688140 40 H 4.914176 7.286833 7.967519 3.585975 5.786223 41 H 6.500909 4.497512 2.584133 2.247746 3.930282 42 H 8.765065 4.498118 2.587393 5.970441 5.889693 43 H 7.269058 2.557409 4.499181 5.745301 5.021369 44 H 3.690771 2.323702 6.410434 3.345200 2.051308 45 H 3.616808 3.890709 6.707055 2.569437 2.057876 46 H 4.228619 4.806400 5.409492 2.565037 5.211471 47 H 3.545174 4.580010 6.402246 3.902015 5.931302 48 H 4.652484 3.727495 4.679854 3.271518 5.181139 6 7 8 9 10 6 N 0.000000 7 N 2.258941 0.000000 8 N 4.851292 6.689186 0.000000 9 N 9.807326 12.012031 7.605875 0.000000 10 C 1.318960 1.355870 6.153324 10.862996 0.000000 11 C 2.201302 1.318550 5.761877 11.720691 2.083073 12 C 2.440453 3.587063 3.290709 9.910930 3.468221 13 C 3.197631 4.420365 2.954457 9.959230 4.224204 14 C 4.643153 5.819118 2.462604 10.006105 5.715443 15 C 5.689619 6.890291 3.129947 10.281277 6.726596 16 C 4.970872 6.462723 1.301613 8.864906 6.188465 17 C 6.457679 8.090700 2.300912 7.744323 7.709672 18 C 5.738419 7.614554 1.376253 6.843409 7.042512 19 C 8.882749 11.095431 6.464120 1.159398 9.992830 20 C 6.219272 8.287305 2.455363 5.377472 7.514325 21 C 7.222633 9.247300 3.729103 4.819299 8.474976 22 C 7.966512 10.073570 4.867094 3.501172 9.174722 23 C 7.830675 10.036049 5.069955 2.586378 9.011288 24 C 6.916507 9.160810 4.227917 3.501642 8.114385 25 C 6.053107 8.250623 2.848677 4.820578 7.322195 26 C 3.620790 4.167447 4.410473 11.308622 4.259275 27 C 3.999675 4.545401 5.167587 11.521251 4.470496 28 C 4.962319 4.965303 6.510354 12.845314 5.125514 29 C 5.549871 5.071268 7.178967 13.905912 5.573838 30 C 5.280028 4.725704 6.659004 13.738500 5.399972 31 C 4.366610 4.261086 5.337091 12.502139 4.763214 32 H 2.094586 2.144798 6.884120 10.891599 1.077445 33 H 3.224354 2.146767 6.090629 12.468065 3.140569 34 H 3.498380 5.418959 1.961695 8.141800 4.746118 35 H 5.064053 5.868476 3.315051 10.913691 6.007218 36 H 7.343718 8.945680 3.340664 7.705992 8.573727 37 H 7.614243 9.499863 4.075387 5.620003 8.846054 38 H 8.833263 10.889969 5.825057 3.482908 10.008809 39 H 7.098783 9.357194 4.861184 3.484240 8.231867 40 H 5.516721 7.701580 2.491573 5.632131 6.780381 41 H 3.952572 4.920101 4.919056 10.745166 4.542175 42 H 6.461191 5.757191 8.247419 14.913452 6.339588 43 H 6.035556 5.194474 7.414275 14.628872 6.058579 44 H 3.284035 3.898976 3.765697 10.635949 4.107107 45 H 2.619573 4.195089 2.697149 8.932605 3.815195 46 H 5.619163 7.073955 2.920988 9.524399 6.708904 47 H 6.650523 7.842935 3.438151 10.478132 7.718163 48 H 5.879663 6.798581 4.130411 11.222032 6.762458 11 12 13 14 15 11 C 0.000000 12 C 2.505415 0.000000 13 C 3.440233 1.547805 0.000000 14 C 4.697181 2.528944 1.560418 0.000000 15 C 5.868494 3.896657 2.549753 1.529074 0.000000 16 C 5.365132 2.891388 2.503862 1.499697 2.477841 17 C 7.048094 4.640000 4.770587 3.904340 4.685208 18 C 6.700656 4.262061 4.237528 3.656106 4.324864 19 C 10.730495 8.836790 8.879815 8.879418 9.186136 20 C 7.543199 5.242474 5.248992 4.911777 5.435079 21 C 8.525304 6.306404 6.506269 6.130130 6.723634 22 C 9.480434 7.378501 7.565313 7.319992 7.826558 23 C 9.563746 7.549208 7.583764 7.506503 7.863922 24 C 8.702992 6.690701 6.541876 6.556312 6.801785 25 C 7.657365 5.490871 5.288246 5.198447 5.502097 26 C 3.291643 2.527652 1.517043 2.516631 3.005130 27 C 4.024793 3.635718 2.525800 3.555334 3.568451 28 C 4.606002 4.771140 3.793711 4.696741 4.573185 29 C 4.617720 5.106183 4.334463 5.073251 5.082940 30 C 3.984915 4.384172 3.832402 4.407599 4.704549 31 C 3.268932 3.082230 2.547364 3.134794 3.709695 32 H 3.123303 4.454299 5.119016 6.636026 7.563109 33 H 1.077214 2.824374 3.704426 4.711356 5.901722 34 H 4.706431 2.638004 1.919478 2.478402 3.005478 35 H 4.636487 2.754602 2.157868 1.089569 2.153872 36 H 7.910879 5.579235 5.820007 4.937515 5.691692 37 H 8.697329 6.482868 6.811608 6.306162 7.009656 38 H 10.304016 8.249592 8.531467 8.252463 8.803416 39 H 9.010260 7.137447 6.871735 7.023310 7.135950 40 H 7.119701 4.987770 4.555639 4.564548 4.728479 41 H 4.532485 3.894084 2.721833 3.780170 3.653831 42 H 5.441099 6.153190 5.413824 6.116602 6.039362 43 H 4.440219 5.042424 4.676686 5.096298 5.456099 44 H 2.638437 1.086267 2.183039 2.664082 4.134815 45 H 3.272000 1.087386 2.157105 2.845700 4.211838 46 H 6.183453 4.173396 2.770662 2.157666 1.088385 47 H 6.754597 4.686047 3.498348 2.163450 1.088289 48 H 5.821742 4.236931 2.805939 2.165656 1.088549 16 17 18 19 20 16 C 0.000000 17 C 2.424166 0.000000 18 C 2.222852 1.367381 0.000000 19 C 7.715202 6.598155 5.684014 0.000000 20 C 3.586265 2.530888 1.466014 4.218075 0.000000 21 C 4.713944 3.015491 2.496364 3.708337 1.398907 22 C 5.964281 4.392671 3.763774 2.446747 2.417035 23 C 6.305096 5.195447 4.257040 1.426980 2.791096 24 C 5.520491 4.938156 3.753223 2.446522 2.417585 25 C 4.139985 3.761072 2.478956 3.709025 1.398382 26 C 3.835523 6.191033 5.722255 10.256613 6.734119 27 C 4.828567 7.187386 6.529687 10.531432 7.361879 28 C 6.072214 8.466777 7.874516 11.874108 8.738194 29 C 6.523451 8.911390 8.507537 12.896380 9.517077 30 C 5.829597 8.134550 7.910340 12.680952 9.046742 31 C 4.500411 6.781134 6.559981 11.425630 7.714504 32 H 7.058506 8.494809 7.729869 10.104338 8.036860 33 H 5.474135 7.176986 7.015676 11.440674 8.009886 34 H 2.470363 4.213141 3.202850 7.086690 3.801909 35 H 2.117858 4.260904 4.327178 9.773453 5.691353 36 H 3.478615 1.076136 2.207496 6.599083 2.934543 37 H 4.825245 2.719249 2.721967 4.570578 2.155811 38 H 6.851190 5.050787 4.634579 2.667573 3.396567 39 H 6.156870 5.875823 4.619262 2.667701 3.397232 40 H 3.755566 4.032055 2.676806 4.580298 2.144510 41 H 4.848125 7.101858 6.267644 9.797464 6.918634 42 H 7.580720 9.971355 9.579609 13.918432 10.585503 43 H 6.475030 8.684141 8.601569 13.554269 9.808921 44 H 3.044267 4.658919 4.599187 9.537587 5.744982 45 H 2.629982 3.923262 3.452776 7.855983 4.314188 46 H 2.745528 4.784967 4.139220 8.465779 5.010611 47 H 2.698570 4.529528 4.393831 9.374239 5.556365 48 H 3.428060 5.715676 5.374062 10.144690 6.472305 21 22 23 24 25 21 C 0.000000 22 C 1.381015 0.000000 23 C 2.404286 1.398826 0.000000 24 C 2.782982 2.421882 1.397552 0.000000 25 C 2.409454 2.782734 2.404111 1.382238 0.000000 26 C 8.013204 9.051421 8.998155 7.885207 6.675188 27 C 8.703856 9.615751 9.366877 8.138062 7.046601 28 C 10.081056 10.997324 10.730328 9.483035 8.412516 29 C 10.818144 11.831301 11.692179 10.504382 9.356408 30 C 10.277842 11.385109 11.406556 10.316729 9.086392 31 C 8.921934 10.048754 10.125817 9.085731 7.827165 32 H 8.957979 9.522580 9.243160 8.351898 7.711091 33 H 8.972827 10.024114 10.214682 9.384759 8.257187 34 H 5.146776 6.025121 5.842679 4.703642 3.518920 35 H 6.802810 8.064230 8.377334 7.510733 6.139094 36 H 2.910813 4.235944 5.267647 5.289043 4.294182 37 H 1.080593 2.126018 3.378728 3.863449 3.393675 38 H 2.140044 1.080178 2.152200 3.399990 3.862894 39 H 3.863292 3.400299 2.151119 1.080320 2.141436 40 H 3.386673 3.862371 3.384012 2.136507 1.079671 41 H 8.282894 9.082989 8.701893 7.416722 6.422837 42 H 11.892724 12.897128 12.732123 11.524856 10.396655 43 H 10.989082 12.146644 12.252880 11.212934 9.952653 44 H 6.706084 7.876782 8.208529 7.450071 6.202345 45 H 5.306069 6.353102 6.569354 5.801937 4.636458 46 H 6.360646 7.334746 7.205990 6.052859 4.833791 47 H 6.747545 7.891188 8.037476 7.074908 5.774812 48 H 7.779253 8.865544 8.847578 7.729933 6.461126 26 27 28 29 30 26 C 0.000000 27 C 1.391074 0.000000 28 C 2.398631 1.382536 0.000000 29 C 2.817447 2.425167 1.382130 0.000000 30 C 2.437835 2.783513 2.376796 1.388009 0.000000 31 C 1.390065 2.373282 2.711174 2.385938 1.380360 32 H 5.139219 5.137991 5.713647 6.260494 6.256337 33 H 3.397428 4.311197 4.741799 4.453449 3.563096 34 H 3.181615 3.590901 4.972624 5.854521 5.614814 35 H 2.709625 3.937869 4.876515 4.949817 4.039184 36 H 7.233734 8.255891 9.528604 9.938103 9.112729 37 H 8.322818 9.150625 10.510314 11.132705 10.470013 38 H 10.031255 10.642424 12.024926 12.826859 12.332540 39 H 8.102290 8.172723 9.469192 10.584699 10.537218 40 H 5.848212 6.099377 7.447137 8.446114 8.272230 41 H 2.141473 1.078107 2.141940 3.396487 3.861527 42 H 3.896847 3.396465 2.140552 1.079638 2.158329 43 H 3.401009 3.862779 3.371064 2.159118 1.079830 44 H 2.898070 4.196808 5.175531 5.236128 4.262665 45 H 3.443879 4.433571 5.669300 6.124968 5.451933 46 H 3.359818 3.611225 4.716813 5.486134 5.325457 47 H 3.997164 4.611749 5.524185 5.915719 5.451393 48 H 2.665860 3.040079 3.797110 4.217600 3.952961 31 32 33 34 35 31 C 0.000000 32 H 5.718803 0.000000 33 H 2.936725 4.152788 0.000000 34 H 4.416381 5.389573 5.248504 0.000000 35 H 2.804583 7.005736 4.402447 3.488300 0.000000 36 H 7.762435 9.340161 8.009151 5.249350 5.200980 37 H 9.095847 9.401903 9.041371 5.693379 6.829428 38 H 10.981613 10.340203 10.825933 7.054478 8.936864 39 H 9.379112 8.361866 9.760703 4.965411 8.037101 40 H 7.069896 7.182372 7.733522 2.695069 5.583992 41 H 3.358196 5.064182 5.009473 3.153025 4.413308 42 H 3.376738 6.944047 5.227205 6.903802 5.947206 43 H 2.129339 6.935237 3.790037 6.532501 4.530959 44 H 2.971305 5.153477 2.540259 3.535136 2.452494 45 H 4.131221 4.683127 3.704390 2.397728 3.255791 46 H 4.353942 7.435768 6.393699 2.547203 3.053856 47 H 4.503543 8.579112 6.695781 3.832743 2.509238 48 H 3.202207 7.596239 5.780394 3.649557 2.477945 36 37 38 39 40 36 H 0.000000 37 H 2.265403 0.000000 38 H 4.687385 2.449440 0.000000 39 H 6.303910 4.943736 4.291727 0.000000 40 H 4.768153 4.285950 4.942541 2.466163 0.000000 41 H 8.174971 8.840541 10.133347 7.347428 5.423869 42 H 10.993555 12.210816 13.897471 11.566358 9.467343 43 H 9.609533 11.096658 13.060426 11.487160 9.184571 44 H 5.517951 6.714686 8.682750 7.989720 5.784428 45 H 4.818814 5.494842 7.201712 6.326702 4.282084 46 H 5.803448 6.802277 8.355839 6.276459 3.959621 47 H 5.434008 6.938232 8.816510 7.487101 5.119899 48 H 6.721045 8.072771 9.855095 7.982098 5.617135 41 42 43 44 45 41 H 0.000000 42 H 4.276856 0.000000 43 H 4.940871 2.517466 0.000000 44 H 4.656478 6.245607 4.714901 0.000000 45 H 4.478144 7.181864 6.118659 1.767131 0.000000 46 H 3.370048 6.438029 6.189387 4.650711 4.329503 47 H 4.719673 6.819479 6.078608 4.767538 4.904757 48 H 3.315969 5.106779 4.708595 4.428508 4.776731 46 47 48 46 H 0.000000 47 H 1.769656 0.000000 48 H 1.768875 1.767046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388558 0.0704153 0.0657804 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.7202095829 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6803579346 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= -0.006185 -0.000092 0.001305 Rot= 1.000000 0.000041 -0.000073 0.000148 Ang= 0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39378387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2553. 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 3.11D-15 for 3167. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2318 1263. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965718 A.U. after 8 cycles NFock= 8 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 -0.000065470 -0.000000008 -0.000020936 2 9 0.000057581 -0.000043151 -0.000001328 3 9 0.000080234 -0.000040849 -0.000049123 4 8 0.000009735 -0.000117069 0.000047911 5 7 0.000110300 0.000271643 -0.000021837 6 7 0.000035166 -0.000101866 0.000049523 7 7 0.000070235 0.000147020 -0.000058670 8 7 -0.000067660 0.000028427 -0.000031568 9 7 0.000008841 -0.000048501 0.000000387 10 6 -0.000142077 -0.000095147 0.000016079 11 6 0.000020608 -0.000088220 0.000054933 12 6 -0.000025298 -0.000136736 0.000004211 13 6 -0.000119901 0.000131031 -0.000065955 14 6 -0.000038315 -0.000049812 -0.000050834 15 6 0.000042844 0.000013409 0.000014117 16 6 0.000184589 0.000021881 -0.000012922 17 6 0.000020597 0.000048426 -0.000050953 18 6 0.000032769 -0.000069726 0.000040477 19 6 0.000006326 0.000049511 0.000024899 20 6 0.000025359 -0.000009091 -0.000017359 21 6 -0.000006230 0.000002409 -0.000085311 22 6 0.000100673 -0.000053965 0.000015290 23 6 -0.000056553 -0.000010573 -0.000015426 24 6 0.000030724 -0.000041353 0.000068821 25 6 -0.000094650 0.000069231 0.000029396 26 6 -0.000037350 -0.000038577 0.000014113 27 6 -0.000003071 0.000019460 -0.000051066 28 6 -0.000100058 0.000040231 0.000158168 29 6 -0.000006180 -0.000007079 -0.000031320 30 6 0.000021723 -0.000007924 -0.000036287 31 6 -0.000017171 0.000030258 0.000104684 32 1 -0.000005746 -0.000005429 -0.000012589 33 1 -0.000025960 -0.000033226 -0.000039108 34 1 0.000030224 0.000036266 0.000012956 35 1 0.000002296 0.000055932 0.000008725 36 1 0.000006956 0.000004686 -0.000018379 37 1 -0.000002032 0.000010246 -0.000002602 38 1 0.000014827 -0.000007936 -0.000019009 39 1 -0.000029946 -0.000000332 0.000014870 40 1 -0.000016464 -0.000000953 0.000009639 41 1 0.000014865 -0.000020315 -0.000025691 42 1 -0.000010619 0.000004334 0.000005855 43 1 0.000004917 0.000004188 0.000004704 44 1 0.000000881 0.000026473 0.000018448 45 1 0.000021965 0.000021966 -0.000007559 46 1 -0.000034677 -0.000013735 -0.000012534 47 1 -0.000042017 -0.000013147 -0.000008478 48 1 -0.000007791 0.000017694 0.000028636 ------------------------------------------------------------------- Cartesian Forces: Max 0.000271643 RMS 0.000056300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000129192 RMS 0.000034993 Search for a local minimum. Step number 11 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -7.80D-07 DEPred=-1.28D-06 R= 6.08D-01 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 3.5676D-01 5.7035D-02 Trust test= 6.08D-01 RLast= 1.90D-02 DXMaxT set to 2.12D-01 ITU= 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00187 0.00380 0.00395 0.00774 0.00839 Eigenvalues --- 0.01078 0.01205 0.01387 0.01673 0.01765 Eigenvalues --- 0.01836 0.01838 0.01865 0.02070 0.02119 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 0.02491 0.02556 0.02629 Eigenvalues --- 0.03377 0.03798 0.04542 0.04986 0.05112 Eigenvalues --- 0.05463 0.05638 0.05697 0.05927 0.06416 Eigenvalues --- 0.07044 0.07129 0.08127 0.09645 0.12743 Eigenvalues --- 0.15797 0.15869 0.15940 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16003 Eigenvalues --- 0.16012 0.16067 0.16111 0.16154 0.16988 Eigenvalues --- 0.18888 0.19490 0.20794 0.22002 0.22396 Eigenvalues --- 0.22437 0.22927 0.23425 0.23553 0.23804 Eigenvalues --- 0.24156 0.24560 0.24599 0.24993 0.25001 Eigenvalues --- 0.25004 0.25200 0.25385 0.26026 0.26714 Eigenvalues --- 0.28080 0.29125 0.29529 0.30100 0.31027 Eigenvalues --- 0.31143 0.33522 0.34846 0.34890 0.34976 Eigenvalues --- 0.35051 0.35106 0.35380 0.35500 0.35832 Eigenvalues --- 0.35950 0.35983 0.35995 0.36015 0.36041 Eigenvalues --- 0.36226 0.36309 0.36410 0.36484 0.37825 Eigenvalues --- 0.39094 0.40114 0.41283 0.42161 0.42919 Eigenvalues --- 0.43620 0.44135 0.45084 0.46096 0.46529 Eigenvalues --- 0.47285 0.47485 0.47508 0.47904 0.48115 Eigenvalues --- 0.48376 0.48878 0.49953 0.50205 0.53111 Eigenvalues --- 0.53260 0.53610 0.54580 0.56825 0.60186 Eigenvalues --- 0.64296 0.66657 1.28490 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.88401942D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.96705 0.07638 -0.13502 0.13015 -0.04167 RFO-DIIS coefs: -0.04328 -0.04518 0.05730 0.00292 0.03136 Iteration 1 RMS(Cart)= 0.00191061 RMS(Int)= 0.00000106 Iteration 2 RMS(Cart)= 0.00000154 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27119 -0.00000 0.00020 -0.00010 0.00010 3.27130 R2 3.23513 -0.00002 -0.00009 0.00004 -0.00005 3.23509 R3 2.56222 -0.00006 -0.00010 0.00002 -0.00008 2.56214 R4 2.53961 0.00010 0.00006 0.00006 0.00012 2.53973 R5 2.65477 0.00009 0.00004 0.00011 0.00015 2.65492 R6 1.83800 -0.00001 -0.00002 -0.00001 -0.00003 1.83797 R7 2.54861 -0.00005 0.00015 -0.00017 -0.00003 2.54858 R8 2.53734 -0.00006 -0.00013 0.00003 -0.00009 2.53725 R9 2.72544 0.00009 0.00010 0.00009 0.00019 2.72563 R10 2.49247 -0.00002 -0.00002 -0.00002 -0.00004 2.49243 R11 2.56222 0.00005 0.00009 0.00001 0.00010 2.56232 R12 2.49170 0.00003 0.00019 -0.00012 0.00007 2.49176 R13 2.45969 -0.00001 -0.00003 0.00000 -0.00003 2.45966 R14 2.60074 0.00004 0.00006 0.00000 0.00006 2.60080 R15 2.19095 0.00003 0.00005 -0.00003 0.00002 2.19097 R16 2.03608 -0.00001 0.00005 -0.00006 -0.00001 2.03606 R17 2.03564 0.00003 0.00000 0.00005 0.00005 2.03569 R18 2.92493 0.00002 -0.00001 0.00009 0.00008 2.92501 R19 2.05275 0.00001 -0.00007 0.00009 0.00002 2.05277 R20 2.05486 -0.00001 -0.00007 0.00003 -0.00003 2.05483 R21 2.94876 -0.00006 0.00019 -0.00035 -0.00016 2.94861 R22 2.86680 -0.00011 0.00016 -0.00035 -0.00019 2.86660 R23 2.88953 -0.00000 -0.00001 0.00001 -0.00000 2.88953 R24 2.83402 -0.00007 0.00010 -0.00022 -0.00012 2.83389 R25 2.05899 0.00003 -0.00006 0.00012 0.00005 2.05904 R26 2.05675 -0.00002 0.00000 -0.00003 -0.00003 2.05672 R27 2.05657 0.00004 -0.00006 0.00013 0.00007 2.05663 R28 2.05706 -0.00002 0.00003 -0.00007 -0.00004 2.05702 R29 2.58398 0.00001 -0.00003 0.00002 -0.00002 2.58396 R30 2.03360 -0.00002 0.00004 -0.00006 -0.00002 2.03358 R31 2.77036 0.00003 -0.00006 0.00009 0.00003 2.77039 R32 2.69660 0.00003 -0.00012 0.00015 0.00003 2.69663 R33 2.64355 -0.00003 0.00009 -0.00013 -0.00004 2.64351 R34 2.64256 -0.00009 0.00014 -0.00025 -0.00011 2.64245 R35 2.60974 0.00008 -0.00004 0.00015 0.00011 2.60985 R36 2.04203 0.00000 -0.00002 0.00003 0.00001 2.04204 R37 2.64340 -0.00009 0.00014 -0.00025 -0.00011 2.64329 R38 2.04124 -0.00002 0.00000 -0.00004 -0.00004 2.04120 R39 2.64099 -0.00005 0.00011 -0.00015 -0.00004 2.64095 R40 2.61205 0.00008 -0.00007 0.00016 0.00009 2.61214 R41 2.04151 -0.00003 0.00002 -0.00007 -0.00005 2.04146 R42 2.04028 -0.00001 -0.00000 -0.00001 -0.00001 2.04027 R43 2.62875 -0.00000 0.00010 -0.00009 0.00001 2.62876 R44 2.62684 -0.00008 -0.00003 -0.00011 -0.00014 2.62670 R45 2.61261 -0.00008 0.00003 -0.00013 -0.00010 2.61252 R46 2.03733 0.00001 -0.00001 0.00003 0.00002 2.03735 R47 2.61185 0.00001 0.00007 -0.00003 0.00004 2.61189 R48 2.62296 -0.00001 -0.00006 0.00002 -0.00003 2.62292 R49 2.04022 -0.00001 0.00002 -0.00003 -0.00001 2.04021 R50 2.60850 0.00002 0.00005 -0.00001 0.00004 2.60855 R51 2.04058 -0.00000 -0.00001 0.00001 -0.00001 2.04058 A1 1.56224 -0.00004 0.00004 -0.00015 -0.00011 1.56213 A2 1.85445 0.00002 -0.00024 0.00036 0.00012 1.85457 A3 1.91554 0.00009 -0.00023 0.00038 0.00015 1.91569 A4 2.12789 -0.00006 0.00008 -0.00031 -0.00023 2.12766 A5 2.23722 -0.00003 0.00015 -0.00011 0.00004 2.23725 A6 1.78507 -0.00010 0.00049 -0.00069 -0.00020 1.78488 A7 1.78562 -0.00011 0.00033 -0.00053 -0.00020 1.78542 A8 1.95799 0.00000 -0.00014 0.00012 -0.00002 1.95797 A9 2.01121 0.00011 -0.00055 0.00076 0.00022 2.01142 A10 2.12127 -0.00005 0.00031 -0.00037 -0.00006 2.12121 A11 2.15067 -0.00006 0.00024 -0.00039 -0.00015 2.15052 A12 1.92730 0.00002 -0.00005 0.00008 0.00003 1.92733 A13 2.13920 -0.00004 -0.00021 -0.00002 -0.00023 2.13897 A14 2.21659 0.00002 0.00026 -0.00005 0.00021 2.21680 A15 1.97122 0.00003 -0.00031 0.00044 0.00013 1.97135 A16 1.87811 -0.00003 0.00027 -0.00034 -0.00007 1.87803 A17 1.88601 -0.00002 -0.00006 -0.00011 -0.00018 1.88583 A18 1.93251 -0.00001 0.00004 -0.00003 0.00001 1.93252 A19 1.89585 0.00002 0.00021 -0.00004 0.00017 1.89601 A20 1.89849 0.00000 -0.00015 0.00008 -0.00007 1.89843 A21 1.91353 -0.00000 0.00001 0.00014 0.00015 1.91369 A22 1.92799 -0.00001 0.00007 -0.00003 0.00004 1.92804 A23 1.86741 0.00004 0.00010 0.00013 0.00023 1.86764 A24 1.90073 0.00004 -0.00001 -0.00005 -0.00005 1.90067 A25 1.93936 -0.00003 -0.00021 0.00017 -0.00003 1.93932 A26 1.91488 -0.00004 0.00003 -0.00037 -0.00033 1.91455 A27 1.94139 0.00005 -0.00010 0.00036 0.00026 1.94165 A28 1.91636 -0.00002 0.00012 -0.00019 -0.00007 1.91629 A29 1.87988 -0.00003 0.00008 -0.00036 -0.00028 1.87960 A30 1.91614 -0.00002 0.00017 -0.00006 0.00011 1.91625 A31 1.91167 -0.00001 -0.00017 0.00019 0.00001 1.91168 A32 1.89759 0.00002 -0.00012 0.00006 -0.00006 1.89753 A33 1.91810 0.00005 0.00007 0.00014 0.00021 1.91831 A34 1.92620 0.00001 -0.00016 0.00015 -0.00001 1.92619 A35 1.92899 -0.00004 0.00005 -0.00022 -0.00017 1.92882 A36 1.89860 -0.00002 0.00003 -0.00004 -0.00001 1.89859 A37 1.89704 0.00000 0.00008 -0.00002 0.00007 1.89710 A38 1.89428 0.00000 -0.00007 -0.00002 -0.00009 1.89419 A39 1.98581 0.00003 -0.00001 0.00008 0.00007 1.98588 A40 2.15218 -0.00013 -0.00028 -0.00026 -0.00053 2.15164 A41 2.14518 0.00010 0.00027 0.00018 0.00045 2.14563 A42 1.92914 0.00007 -0.00010 0.00025 0.00014 1.92928 A43 2.10544 -0.00004 0.00013 -0.00013 -0.00000 2.10543 A44 2.24849 -0.00003 -0.00003 -0.00011 -0.00015 2.24834 A45 1.98954 -0.00006 0.00020 -0.00029 -0.00008 1.98946 A46 2.08524 0.00009 -0.00003 0.00026 0.00023 2.08547 A47 2.20837 -0.00003 -0.00018 0.00003 -0.00015 2.20822 A48 2.11561 0.00000 -0.00012 0.00009 -0.00003 2.11557 A49 2.09172 0.00005 -0.00004 0.00015 0.00011 2.09183 A50 2.07585 -0.00005 0.00016 -0.00023 -0.00007 2.07578 A51 2.10820 0.00003 -0.00009 0.00013 0.00005 2.10824 A52 2.09870 -0.00002 0.00005 -0.00015 -0.00010 2.09860 A53 2.07621 -0.00001 0.00004 0.00001 0.00005 2.07626 A54 2.08988 0.00001 -0.00011 0.00012 0.00001 2.08989 A55 2.09985 0.00001 -0.00009 0.00012 0.00003 2.09988 A56 2.09344 -0.00002 0.00020 -0.00024 -0.00004 2.09340 A57 2.09367 0.00001 -0.00012 0.00014 0.00002 2.09369 A58 2.09491 0.00002 -0.00011 0.00013 0.00002 2.09493 A59 2.09461 -0.00004 0.00023 -0.00027 -0.00004 2.09457 A60 2.08970 0.00002 -0.00016 0.00017 0.00001 2.08971 A61 2.09335 -0.00002 0.00019 -0.00022 -0.00003 2.09332 A62 2.10013 -0.00000 -0.00003 0.00005 0.00001 2.10015 A63 2.10812 0.00003 -0.00003 0.00008 0.00005 2.10817 A64 2.08219 -0.00002 0.00008 -0.00016 -0.00008 2.08210 A65 2.09286 -0.00000 -0.00005 0.00008 0.00003 2.09289 A66 2.10340 0.00009 0.00018 0.00013 0.00032 2.10372 A67 2.13501 -0.00011 -0.00005 -0.00031 -0.00035 2.13466 A68 2.04475 0.00003 -0.00014 0.00018 0.00004 2.04479 A69 2.08952 -0.00002 0.00007 -0.00014 -0.00007 2.08945 A70 2.09008 0.00004 0.00003 0.00015 0.00018 2.09026 A71 2.10359 -0.00002 -0.00010 -0.00001 -0.00011 2.10348 A72 2.06855 -0.00003 -0.00001 -0.00008 -0.00008 2.06847 A73 2.07463 0.00000 0.00003 -0.00003 0.00000 2.07463 A74 2.14000 0.00003 -0.00002 0.00010 0.00008 2.14008 A75 2.06275 -0.00002 -0.00001 -0.00004 -0.00005 2.06270 A76 2.09977 0.00002 0.00002 0.00004 0.00007 2.09983 A77 2.12066 -0.00000 -0.00001 -0.00001 -0.00002 2.12064 A78 2.07784 -0.00001 -0.00002 -0.00001 -0.00003 2.07780 A79 2.12172 0.00001 -0.00002 0.00004 0.00002 2.12175 A80 2.08362 0.00000 0.00004 -0.00003 0.00001 2.08363 A81 2.07397 -0.00005 -0.00007 -0.00010 -0.00018 2.07379 A82 2.05752 0.00006 -0.00005 0.00020 0.00015 2.05767 A83 2.15151 -0.00001 0.00012 -0.00009 0.00003 2.15154 A84 3.14116 0.00003 0.00146 -0.00089 0.00057 3.14173 A85 3.14067 0.00005 -0.00025 0.00173 0.00149 3.14216 D1 0.00027 0.00001 0.00030 -0.00030 -0.00000 0.00027 D2 3.13476 -0.00002 0.00002 -0.00093 -0.00091 3.13385 D3 0.00562 -0.00001 -0.00022 0.00020 -0.00002 0.00560 D4 -3.12063 0.00000 0.00013 0.00018 0.00031 -3.12032 D5 1.24718 -0.00001 -0.00142 -0.00023 -0.00165 1.24553 D6 -0.84759 -0.00005 -0.00147 -0.00024 -0.00171 -0.84930 D7 -2.93113 -0.00002 -0.00161 0.00014 -0.00147 -2.93260 D8 0.00615 0.00001 -0.00001 0.00024 0.00023 0.00638 D9 3.07712 -0.00001 -0.00006 -0.00042 -0.00048 3.07664 D10 -0.00783 -0.00001 0.00002 -0.00030 -0.00029 -0.00812 D11 -3.13628 -0.00003 0.00028 -0.00120 -0.00092 -3.13720 D12 -3.07315 0.00001 0.00007 0.00042 0.00050 -3.07265 D13 0.08158 -0.00001 0.00034 -0.00048 -0.00014 0.08144 D14 -1.34599 -0.00003 -0.00185 0.00008 -0.00177 -1.34776 D15 2.79892 -0.00002 -0.00189 0.00008 -0.00181 2.79711 D16 0.75163 0.00001 -0.00182 0.00022 -0.00160 0.75003 D17 1.71101 -0.00005 -0.00193 -0.00069 -0.00262 1.70839 D18 -0.42726 -0.00003 -0.00197 -0.00069 -0.00266 -0.42992 D19 -2.47456 -0.00001 -0.00190 -0.00055 -0.00245 -2.47701 D20 -0.00272 -0.00000 0.00001 -0.00011 -0.00010 -0.00282 D21 3.13054 0.00000 -0.00005 0.00012 0.00007 3.13061 D22 -0.00175 -0.00000 -0.00000 -0.00006 -0.00006 -0.00181 D23 -3.13485 -0.00001 0.00006 -0.00030 -0.00024 -3.13509 D24 0.00565 0.00001 -0.00001 0.00021 0.00020 0.00586 D25 3.13338 0.00003 -0.00029 0.00116 0.00087 3.13425 D26 -0.00611 -0.00000 -0.00029 0.00031 0.00002 -0.00610 D27 -3.14063 0.00002 -0.00001 0.00094 0.00093 -3.13970 D28 0.01069 -0.00001 0.00012 -0.00015 -0.00003 0.01066 D29 -3.13858 -0.00000 -0.00002 -0.00015 -0.00016 -3.13874 D30 1.24903 0.00003 0.00107 0.00020 0.00126 1.25030 D31 -2.92282 0.00004 0.00116 0.00022 0.00138 -2.92144 D32 -0.81160 -0.00000 0.00107 -0.00016 0.00091 -0.81069 D33 -2.92658 0.00001 0.00123 0.00004 0.00127 -2.92532 D34 -0.81525 0.00002 0.00132 0.00006 0.00138 -0.81387 D35 1.29597 -0.00003 0.00123 -0.00032 0.00091 1.29688 D36 -0.84294 0.00002 0.00120 0.00009 0.00129 -0.84165 D37 1.26840 0.00003 0.00129 0.00011 0.00140 1.26980 D38 -2.90357 -0.00002 0.00120 -0.00026 0.00093 -2.90264 D39 -0.97934 -0.00001 -0.00115 0.00013 -0.00102 -0.98036 D40 1.14519 -0.00002 -0.00091 0.00016 -0.00075 1.14444 D41 -3.07439 -0.00002 -0.00093 -0.00009 -0.00102 -3.07541 D42 -3.08179 -0.00003 -0.00120 -0.00000 -0.00120 -3.08300 D43 -0.95726 -0.00003 -0.00096 0.00003 -0.00093 -0.95819 D44 1.10634 -0.00003 -0.00099 -0.00021 -0.00120 1.10514 D45 1.07525 0.00000 -0.00096 0.00004 -0.00092 1.07433 D46 -3.08340 -0.00000 -0.00072 0.00007 -0.00065 -3.08405 D47 -1.01980 -0.00000 -0.00075 -0.00017 -0.00092 -1.02072 D48 0.08574 -0.00000 0.00039 -0.00027 0.00011 0.08585 D49 -3.06260 0.00000 0.00012 -0.00000 0.00012 -3.06248 D50 2.17408 0.00001 0.00034 0.00008 0.00042 2.17450 D51 -0.97426 0.00001 0.00008 0.00035 0.00043 -0.97383 D52 -2.00624 0.00001 0.00022 -0.00011 0.00011 -2.00612 D53 1.12861 0.00002 -0.00004 0.00016 0.00012 1.12873 D54 1.01892 0.00001 0.00049 0.00042 0.00091 1.01983 D55 3.11284 0.00002 0.00046 0.00056 0.00102 3.11386 D56 -1.07482 0.00000 0.00031 0.00049 0.00080 -1.07402 D57 -1.10574 0.00001 0.00028 0.00047 0.00074 -1.10500 D58 0.98818 0.00002 0.00026 0.00060 0.00086 0.98904 D59 3.08370 0.00000 0.00010 0.00054 0.00063 3.08434 D60 3.09503 -0.00000 0.00042 0.00032 0.00074 3.09577 D61 -1.09424 0.00001 0.00040 0.00045 0.00085 -1.09338 D62 1.00129 -0.00001 0.00024 0.00039 0.00063 1.00192 D63 2.29344 -0.00001 0.00130 0.00056 0.00186 2.29529 D64 -0.85591 -0.00003 0.00099 -0.00013 0.00086 -0.85504 D65 -1.85019 0.00003 0.00137 0.00084 0.00221 -1.84798 D66 1.28365 0.00001 0.00107 0.00015 0.00122 1.28487 D67 0.24083 0.00003 0.00119 0.00107 0.00226 0.24310 D68 -2.90851 0.00000 0.00089 0.00038 0.00127 -2.90724 D69 -0.01029 0.00001 0.00010 -0.00007 0.00003 -0.01026 D70 3.13961 0.00001 0.00025 -0.00008 0.00017 3.13979 D71 3.11435 -0.00000 -0.00028 -0.00005 -0.00033 3.11403 D72 -0.01893 -0.00001 -0.00013 -0.00006 -0.00018 -0.01911 D73 2.94726 0.00001 -0.00205 0.00055 -0.00150 2.94576 D74 -0.19294 0.00000 -0.00212 0.00042 -0.00170 -0.19464 D75 -0.20305 0.00001 -0.00221 0.00055 -0.00165 -0.20471 D76 2.93993 0.00001 -0.00228 0.00042 -0.00185 2.93808 D77 3.13811 -0.00001 -0.00022 -0.00018 -0.00040 3.13772 D78 -0.01721 -0.00001 -0.00024 -0.00028 -0.00052 -0.01773 D79 -0.00486 -0.00000 -0.00015 -0.00005 -0.00020 -0.00506 D80 3.12300 -0.00000 -0.00017 -0.00015 -0.00032 3.12268 D81 -3.14098 0.00001 0.00017 0.00029 0.00047 -3.14051 D82 -0.00602 0.00000 0.00012 0.00009 0.00021 -0.00581 D83 0.00198 0.00001 0.00010 0.00017 0.00027 0.00225 D84 3.13693 -0.00000 0.00005 -0.00003 0.00001 3.13695 D85 0.00459 -0.00000 0.00009 -0.00009 0.00000 0.00459 D86 3.13879 0.00000 0.00007 -0.00005 0.00002 3.13881 D87 -3.12344 -0.00000 0.00011 0.00001 0.00012 -3.12332 D88 0.01076 0.00000 0.00009 0.00005 0.00014 0.01090 D89 3.13774 0.00000 0.00004 0.00002 0.00006 3.13780 D90 -0.00142 0.00000 0.00002 0.00011 0.00013 -0.00129 D91 0.00351 -0.00000 0.00006 -0.00002 0.00004 0.00355 D92 -3.13565 0.00000 0.00004 0.00007 0.00011 -3.13554 D93 -3.14058 0.00000 -0.00009 0.00010 0.00001 -3.14056 D94 0.00352 0.00000 0.00000 0.00007 0.00007 0.00359 D95 -0.00142 0.00000 -0.00006 0.00001 -0.00006 -0.00147 D96 -3.14051 0.00000 0.00002 -0.00002 0.00000 -3.14050 D97 0.00112 -0.00000 0.00000 -0.00015 -0.00014 0.00097 D98 -3.13380 0.00000 0.00006 0.00005 0.00011 -3.13368 D99 3.14020 -0.00000 -0.00009 -0.00012 -0.00020 3.13999 D100 0.00528 0.00000 -0.00003 0.00009 0.00006 0.00534 D101 3.13372 0.00000 -0.00017 0.00020 0.00003 3.13376 D102 -0.00934 0.00001 0.00007 0.00004 0.00011 -0.00923 D103 -0.00146 -0.00000 0.00008 -0.00005 0.00003 -0.00143 D104 3.13866 0.00000 0.00032 -0.00022 0.00010 3.13877 D105 0.02862 -0.00001 0.00036 -0.00041 -0.00005 0.02858 D106 -3.13422 0.00000 0.00009 0.00007 0.00016 -3.13406 D107 -3.11950 0.00000 0.00010 -0.00014 -0.00004 -3.11954 D108 0.00084 0.00001 -0.00016 0.00034 0.00017 0.00101 D109 3.14147 -0.00000 -0.00006 -0.00002 -0.00009 3.14138 D110 -0.00093 -0.00001 0.00005 -0.00029 -0.00025 -0.00118 D111 0.00136 -0.00000 -0.00031 0.00014 -0.00017 0.00119 D112 -3.14104 -0.00001 -0.00019 -0.00013 -0.00032 -3.14136 D113 -3.13847 0.00000 0.00001 0.00009 0.00010 -3.13837 D114 -0.00107 -0.00000 0.00015 -0.00013 0.00002 -0.00105 D115 0.00393 0.00001 -0.00010 0.00036 0.00026 0.00419 D116 3.14134 0.00001 0.00004 0.00014 0.00018 3.14151 D117 -0.00444 -0.00000 0.00002 -0.00008 -0.00006 -0.00450 D118 3.13442 -0.00001 0.00008 -0.00018 -0.00010 3.13432 D119 3.14140 0.00000 -0.00012 0.00014 0.00003 3.14142 D120 -0.00293 -0.00000 -0.00006 0.00004 -0.00001 -0.00295 D121 3.12270 0.00000 -0.00015 0.00020 0.00005 3.12275 D122 0.00217 -0.00001 0.00011 -0.00027 -0.00016 0.00201 D123 -0.01622 0.00000 -0.00021 0.00030 0.00009 -0.01613 D124 -3.13675 -0.00000 0.00006 -0.00017 -0.00012 -3.13686 Item Value Threshold Converged? Maximum Force 0.000129 0.000002 NO RMS Force 0.000035 0.000001 NO Maximum Displacement 0.010301 0.000006 NO RMS Displacement 0.001910 0.000004 NO Predicted change in Energy=-9.186087D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900391 8.108450 6.708755 2 9 0 -1.698625 11.028855 3.031893 3 9 0 2.324043 9.170185 -0.072590 4 8 0 1.178616 8.317402 4.494475 5 7 0 1.076593 11.289054 4.980493 6 7 0 2.362447 11.075243 5.326512 7 7 0 2.153095 13.029039 4.211841 8 7 0 -0.480530 7.325181 6.511553 9 7 0 3.574990 4.007400 12.025292 10 6 0 2.963883 12.145852 4.845189 11 6 0 0.972749 12.450355 4.314678 12 6 0 0.045108 10.315010 5.240545 13 6 0 0.064100 9.134076 4.240110 14 6 0 -1.256926 8.318428 4.395846 15 6 0 -1.258720 7.087920 3.488150 16 6 0 -1.427413 7.895800 5.824556 17 6 0 -2.168624 7.379596 8.074041 18 6 0 -0.876487 7.029203 7.795988 19 6 0 2.819213 4.519624 11.310686 20 6 0 0.069299 6.385010 8.712366 21 6 0 -0.205296 6.277261 10.079796 22 6 0 0.689881 5.664585 10.934578 23 6 0 1.888842 5.149459 10.430897 24 6 0 2.176533 5.254343 9.067329 25 6 0 1.271442 5.866743 8.220869 26 6 0 0.193713 9.629541 2.812235 27 6 0 1.223181 9.172092 1.996123 28 6 0 1.319876 9.627846 0.694509 29 6 0 0.425666 10.532272 0.153451 30 6 0 -0.603622 10.998604 0.959441 31 6 0 -0.697588 10.541096 2.258407 32 1 0 4.024219 12.297060 4.962220 33 1 0 0.032668 12.824460 3.944890 34 1 0 0.992517 7.855136 5.329730 35 1 0 -2.084340 8.973056 4.123690 36 1 0 -2.724768 7.238796 8.984491 37 1 0 -1.119861 6.685923 10.485088 38 1 0 0.471149 5.587917 11.989576 39 1 0 3.102401 4.855204 8.679400 40 1 0 1.487394 5.942861 7.165766 41 1 0 1.939961 8.466166 2.383728 42 1 0 0.536473 10.863373 -0.868167 43 1 0 -1.328649 11.710957 0.594865 44 1 0 -0.910073 10.831297 5.207743 45 1 0 0.196829 9.923200 6.243458 46 1 0 -0.407337 6.452205 3.723872 47 1 0 -2.173321 6.515026 3.628665 48 1 0 -1.193668 7.384849 2.442927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846888 0.000000 3 F 8.626043 5.410576 0.000000 4 O 4.645965 4.215405 4.785115 0.000000 5 N 5.377688 3.400968 5.619554 3.012861 0.000000 6 N 6.197574 4.664734 5.725472 3.114390 1.348653 7 N 7.482279 4.497640 5.768563 4.819648 2.185688 8 N 2.551102 5.225801 7.390575 2.793899 4.525601 9 N 9.328168 12.569530 13.212795 9.001774 10.435212 10 C 7.359565 5.125886 5.783471 4.238774 2.077083 11 C 6.291658 3.286707 5.642130 4.141981 1.342652 12 C 3.962387 2.903158 5.893519 2.414932 1.442342 13 C 3.991781 2.856077 4.869089 1.404921 2.493439 14 C 2.845104 3.066248 5.789278 2.437538 3.822531 15 C 3.756176 3.991573 5.463597 2.909454 5.032921 16 C 1.731095 4.205777 7.104492 2.956053 4.300775 17 C 1.711934 6.241895 9.474063 4.989668 5.948557 18 C 2.538313 6.274530 8.760235 4.096693 5.466979 19 C 8.171371 11.459466 12.306579 7.973419 9.430442 20 C 3.975394 7.547094 9.487703 4.770254 6.244290 21 C 4.688359 8.630216 10.855299 6.105178 7.263897 22 C 6.059712 9.845445 11.666939 6.982208 8.199714 23 C 6.748830 10.108535 11.255171 6.766194 8.249925 24 C 6.283626 9.208058 9.944531 5.593672 7.370877 25 C 4.971512 7.898999 8.989003 4.460983 6.319768 26 C 5.202890 2.363742 3.615457 2.349824 2.869634 27 C 6.351698 3.613494 2.343390 2.640879 3.661896 28 C 7.502691 4.066637 1.343966 4.022059 4.603092 29 C 7.740127 3.611736 2.347383 4.931234 4.929174 30 C 6.832478 2.344143 3.602697 4.781389 4.367648 31 C 5.529530 1.355827 4.055021 3.669462 3.334203 32 H 8.279194 6.171341 6.165814 4.914664 3.115270 33 H 6.203430 2.656151 5.894427 4.682821 2.125965 34 H 4.137706 4.753399 5.717288 0.972612 3.452655 35 H 2.845355 2.359472 6.089454 3.348767 4.011166 36 H 2.442564 7.130985 10.547582 6.046490 6.847404 37 H 4.410732 8.645585 11.379657 6.620586 7.504251 38 H 6.753327 10.702888 12.718557 8.007942 9.055206 39 H 7.106374 9.646666 9.788883 5.762062 7.692869 40 H 4.914396 7.287452 7.969278 3.587420 5.790160 41 H 6.500986 4.497422 2.583923 2.248784 3.931576 42 H 8.764210 4.498168 2.587516 5.970950 5.888953 43 H 7.268292 2.557587 4.499242 5.745393 5.019654 44 H 3.691653 2.322750 6.410984 3.345301 2.051347 45 H 3.619749 3.889649 6.707051 2.569326 2.057820 46 H 4.227054 4.805412 5.409342 2.566717 5.213085 47 H 3.543245 4.577787 6.401206 3.903033 5.931334 48 H 4.651213 3.725674 4.678626 3.272039 5.180362 6 7 8 9 10 6 N 0.000000 7 N 2.259123 0.000000 8 N 4.852814 6.690191 0.000000 9 N 9.813170 12.019225 7.606328 0.000000 10 C 1.318939 1.355923 6.154642 10.870222 0.000000 11 C 2.201364 1.318585 5.762438 11.726411 2.082973 12 C 2.440370 3.587171 3.291023 9.913566 3.468073 13 C 3.198562 4.419891 2.954349 9.960834 4.224412 14 C 4.643924 5.818243 2.462833 10.007039 5.715445 15 C 5.691324 6.889202 3.130948 10.282857 6.727154 16 C 4.971916 6.463052 1.301598 8.865258 6.189150 17 C 6.460443 8.093828 2.300868 7.744236 7.712672 18 C 5.741032 7.617251 1.376285 6.843533 7.045264 19 C 8.887919 11.101687 6.464606 1.159411 9.999146 20 C 6.222605 8.290961 2.455567 5.377581 7.518042 21 C 7.225486 9.251022 3.729109 4.819521 8.478512 22 C 7.970138 10.078262 4.867298 3.501396 9.179246 23 C 7.835429 10.041626 5.070399 2.586405 9.016948 24 C 6.921788 9.166363 4.228516 3.501441 8.120300 25 C 6.057728 8.255187 2.849248 4.820489 7.327126 26 C 3.621471 4.165892 4.410174 11.310257 4.258939 27 C 4.001425 4.544248 5.167477 11.523423 4.471070 28 C 4.963604 4.963264 6.510125 12.847630 5.125549 29 C 5.550360 5.068371 7.178584 13.908012 5.573024 30 C 5.279655 4.722316 6.658464 13.740116 5.398362 31 C 4.366051 4.258188 5.336522 12.503445 4.761623 32 H 2.094524 2.144753 6.885694 10.899874 1.077438 33 H 3.224362 2.146934 6.090419 12.473231 3.140552 34 H 3.499401 5.419030 1.961486 8.142775 4.746715 35 H 5.063584 5.866398 3.315054 10.914260 6.005976 36 H 7.347033 8.949785 3.340583 7.705540 8.577516 37 H 7.616003 9.502683 4.075092 5.620350 8.848516 38 H 8.836525 10.894604 5.825162 3.483266 10.013116 39 H 7.104806 9.363324 4.861866 3.483835 8.238562 40 H 5.521767 7.706020 2.492294 5.631968 6.785439 41 H 3.955472 4.920085 4.919305 10.747729 4.543930 42 H 6.461666 5.754134 8.247022 14.915705 6.338731 43 H 6.034634 5.190607 7.413604 14.630281 6.056420 44 H 3.283748 3.899345 3.765273 10.637685 4.106949 45 H 2.618759 4.195317 2.698220 8.935226 3.814699 46 H 5.622512 7.074509 2.922090 9.526257 6.711191 47 H 6.652177 7.841578 3.439903 10.480201 7.718614 48 H 5.880479 6.796085 4.131082 11.223590 6.761897 11 12 13 14 15 11 C 0.000000 12 C 2.505484 0.000000 13 C 3.439318 1.547848 0.000000 14 C 4.695835 2.528863 1.560335 0.000000 15 C 5.866712 3.896789 2.549912 1.529073 0.000000 16 C 5.365118 2.891707 2.503679 1.499632 2.477886 17 C 7.050790 4.641764 4.770984 3.904065 4.684378 18 C 6.702842 4.263350 4.237861 3.656201 4.325161 19 C 10.735458 8.839048 8.881265 8.880363 9.187913 20 C 7.546144 5.243951 5.249615 4.912161 5.436004 21 C 8.528275 6.307494 6.506605 6.130219 6.724334 22 C 9.484185 7.379986 7.566034 7.320380 7.827657 23 C 9.568200 7.551293 7.585031 7.507334 7.865526 24 C 8.707433 6.693101 6.543451 6.557440 6.803690 25 C 7.661038 5.493024 5.289574 5.199444 5.503783 26 C 3.289563 2.527576 1.516942 2.516187 3.004374 27 C 4.023111 3.635985 2.525944 3.555044 3.567877 28 C 4.603550 4.771128 3.793688 4.696209 4.572178 29 C 4.614558 5.105932 4.334335 5.072487 5.081430 30 C 3.981224 4.383606 3.832115 4.406703 4.702869 31 C 3.265509 3.081535 2.546962 3.133967 3.708309 32 H 3.123184 4.454134 5.119419 6.636323 7.564222 33 H 1.077242 2.824220 3.702307 4.708581 5.897812 34 H 4.706035 2.637521 1.919615 2.479269 3.008007 35 H 4.633992 2.753680 2.157608 1.089596 2.153902 36 H 7.914490 5.581438 5.820569 4.937189 5.690503 37 H 8.699521 6.483260 6.811385 6.305769 7.009851 38 H 10.307702 8.250839 8.532007 8.252677 8.804356 39 H 9.015128 7.140185 6.873668 7.024706 7.138170 40 H 7.123275 4.990226 4.557311 4.565859 4.730450 41 H 4.531869 3.894881 2.722337 3.780282 3.653884 42 H 5.437898 6.152927 5.413696 6.115788 6.037737 43 H 4.436231 5.041648 4.676310 5.095277 5.454215 44 H 2.638927 1.086278 2.183090 2.663455 4.134178 45 H 3.272425 1.087368 2.157252 2.846466 4.212974 46 H 6.183163 4.174478 2.771496 2.157809 1.088371 47 H 6.752519 4.686093 3.498477 2.163471 1.088323 48 H 5.818606 4.236399 2.805645 2.165517 1.088527 16 17 18 19 20 16 C 0.000000 17 C 2.424055 0.000000 18 C 2.222848 1.367372 0.000000 19 C 7.715569 6.598017 5.684126 0.000000 20 C 3.586373 2.530802 1.466030 4.218170 0.000000 21 C 4.713842 3.015436 2.496336 3.708373 1.398885 22 C 5.964358 4.392605 3.763833 2.446722 2.417098 23 C 6.305419 5.195316 4.257138 1.426994 2.791177 24 C 5.520987 4.937987 3.753315 2.446528 2.417611 25 C 4.140436 3.760896 2.478999 3.709082 1.398327 26 C 3.835100 6.191082 5.722314 10.258078 6.734538 27 C 4.828195 7.187383 6.529855 10.533463 7.362552 28 C 6.071653 8.466508 7.874513 11.876243 8.738761 29 C 6.522754 8.910974 8.507377 12.898251 9.517447 30 C 5.828840 8.134125 7.910056 12.682321 9.046873 31 C 4.499739 6.780902 6.559740 11.426712 7.714580 32 H 7.059391 8.498011 7.732883 10.111556 8.040977 33 H 5.473270 7.179285 7.017302 11.445090 8.012283 34 H 2.470338 4.213098 3.202775 7.087615 3.802082 35 H 2.117777 4.260457 4.327037 9.773986 5.691405 36 H 3.478502 1.076123 2.207400 6.598546 2.934249 37 H 4.824826 2.719233 2.721824 4.570642 2.155735 38 H 6.851155 5.050735 4.634609 2.667499 3.396608 39 H 6.157481 5.875604 4.619333 2.667672 3.397220 40 H 3.756183 4.031828 2.676799 4.580361 2.144403 41 H 4.848074 7.102167 6.268158 9.799942 6.919700 42 H 7.579966 9.970825 9.579400 13.920435 10.585868 43 H 6.474168 8.683566 8.601130 13.555399 9.808862 44 H 3.043887 4.659813 4.599572 9.538905 5.745522 45 H 2.631348 3.926362 3.455079 7.858265 4.316312 46 H 2.745432 4.783948 4.139464 8.467894 5.011663 47 H 2.699047 4.528673 4.394626 9.376592 5.557901 48 H 3.427991 5.714894 5.374230 10.146422 6.473069 21 22 23 24 25 21 C 0.000000 22 C 1.381074 0.000000 23 C 2.404292 1.398770 0.000000 24 C 2.782906 2.421787 1.397528 0.000000 25 C 2.409334 2.782677 2.404142 1.382287 0.000000 26 C 8.013391 9.052044 8.999366 7.886706 6.676337 27 C 8.704388 9.616807 9.368569 8.139999 7.048058 28 C 10.081477 10.998333 10.732051 9.485014 8.413937 29 C 10.818297 11.832027 11.693649 10.506154 9.357656 30 C 10.277677 11.385441 11.407601 10.318123 9.087366 31 C 8.921702 10.048948 10.126645 9.086899 7.828002 32 H 8.961940 9.527675 9.249565 8.358572 7.716577 33 H 8.975496 10.027536 10.218576 9.388409 8.260048 34 H 5.146608 6.025315 5.843456 4.704855 3.519971 35 H 6.802450 8.064148 8.377763 7.511553 6.139815 36 H 2.910667 4.235659 5.267145 5.288447 4.293640 37 H 1.080599 2.126109 3.378750 3.863376 3.393533 38 H 2.140100 1.080159 2.152110 3.399873 3.862818 39 H 3.863187 3.400173 2.151059 1.080292 2.141465 40 H 3.386532 3.862306 3.384040 2.136566 1.079664 41 H 8.283894 9.084525 8.704027 7.419050 6.424651 42 H 11.892878 12.897896 12.733678 11.526713 10.397937 43 H 10.988671 12.146717 12.253694 11.214134 9.953454 44 H 6.706181 7.877271 8.209662 7.451575 6.203607 45 H 5.307736 6.354959 6.571617 5.804455 4.638943 46 H 6.361541 7.336110 7.207896 6.055063 4.835706 47 H 6.748833 7.892879 8.039670 7.077402 5.777111 48 H 7.779808 8.866521 8.849096 7.731754 6.462665 26 27 28 29 30 26 C 0.000000 27 C 1.391079 0.000000 28 C 2.398543 1.382484 0.000000 29 C 2.817420 2.425193 1.382151 0.000000 30 C 2.437812 2.783535 2.376765 1.387991 0.000000 31 C 1.389991 2.373250 2.711081 2.385920 1.380383 32 H 5.139150 5.138966 5.714152 6.260057 6.255009 33 H 3.393575 4.307529 4.737111 4.447874 3.556898 34 H 3.181884 3.591729 4.973423 5.855104 5.615023 35 H 2.709319 3.937746 4.876137 4.949149 4.038297 36 H 7.233944 8.255981 9.528406 9.937781 9.112456 37 H 8.322441 9.150595 10.510121 11.132195 10.469177 38 H 10.031713 10.643352 12.025801 12.827414 12.332662 39 H 8.104220 8.175156 9.471747 10.587058 10.539153 40 H 5.849654 6.101061 7.448781 8.447633 8.273534 41 H 2.141598 1.078120 2.141837 3.396471 3.861561 42 H 3.896818 3.396493 2.140609 1.079635 2.158299 43 H 3.400972 3.862796 3.371048 2.159112 1.079827 44 H 2.898451 4.197408 5.175929 5.236361 4.262625 45 H 3.443768 4.433669 5.669154 6.124665 5.451427 46 H 3.359734 3.611300 4.716461 5.485321 5.324505 47 H 3.996200 4.611010 5.522802 5.913553 5.448962 48 H 2.664556 3.038920 3.795511 4.215473 3.950711 31 32 33 34 35 31 C 0.000000 32 H 5.717471 0.000000 33 H 2.931084 4.152781 0.000000 34 H 4.416317 5.390451 5.247216 0.000000 35 H 2.803767 7.004757 4.398523 3.488743 0.000000 36 H 7.762400 9.344171 8.012533 5.249321 5.200500 37 H 9.094995 9.404705 9.043459 5.692707 6.828512 38 H 10.981601 10.345078 10.829441 7.054477 8.936546 39 H 9.380747 8.369492 9.764624 4.967040 8.038251 40 H 7.071073 7.187972 7.736064 2.696799 5.585122 41 H 3.358229 5.066410 5.006968 3.154352 4.413547 42 H 3.376720 6.943576 5.221609 6.904448 5.946477 43 H 2.129363 6.933289 3.783614 6.532543 4.529876 44 H 2.971186 5.153249 2.540917 3.534440 2.450946 45 H 4.130667 4.682489 3.705088 2.396854 3.255752 46 H 4.353258 7.438718 6.391251 2.550802 3.053994 47 H 4.501625 8.580198 6.691439 3.835629 2.508960 48 H 3.200318 7.596249 5.774874 3.651604 2.478035 36 37 38 39 40 36 H 0.000000 37 H 2.265653 0.000000 38 H 4.687197 2.449574 0.000000 39 H 6.303213 4.943636 4.291576 0.000000 40 H 4.767549 4.285769 4.942457 2.466238 0.000000 41 H 8.175342 8.841030 10.134794 7.350224 5.425843 42 H 10.993095 12.210280 13.898067 11.568843 9.468884 43 H 9.609121 11.095542 13.060257 11.488919 9.185737 44 H 5.519331 6.714053 8.682976 7.991623 5.786062 45 H 4.822345 5.495912 7.203318 6.329356 4.284776 46 H 5.802011 6.802672 8.357068 6.279007 3.961827 47 H 5.432570 6.938985 8.818026 7.489871 5.122430 48 H 6.719945 8.072812 9.855916 7.984291 5.618953 41 42 43 44 45 41 H 0.000000 42 H 4.276822 0.000000 43 H 4.940902 2.517447 0.000000 44 H 4.657424 6.245815 4.714621 0.000000 45 H 4.478725 7.181539 6.117987 1.767082 0.000000 46 H 3.370732 6.437081 6.188212 4.650921 4.331413 47 H 4.719735 6.817082 6.075781 4.766496 4.906160 48 H 3.315476 5.104593 4.706247 4.427487 4.777106 46 47 48 46 H 0.000000 47 H 1.769664 0.000000 48 H 1.768887 1.766999 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389356 0.0703864 0.0657624 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6788211052 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6389679091 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= 0.000523 -0.000069 -0.000251 Rot= 1.000000 -0.000008 0.000011 -0.000007 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.11D-15 for 3255. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2388 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 401. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 2982 2433. Error on total polarization charges = 0.01045 SCF Done: E(RPW6B95D3) = -1797.55965809 A.U. after 7 cycles NFock= 7 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 -0.000028821 -0.000014791 -0.000007186 2 9 -0.000001789 0.000005898 -0.000027373 3 9 0.000039209 -0.000020733 -0.000028666 4 8 0.000021187 -0.000026941 -0.000020645 5 7 0.000028529 0.000122157 -0.000006746 6 7 0.000019313 -0.000043401 0.000018155 7 7 0.000052443 0.000046972 -0.000028394 8 7 -0.000051540 0.000019070 -0.000014662 9 7 -0.000002523 0.000019133 0.000005779 10 6 -0.000041705 -0.000037017 0.000002191 11 6 -0.000004803 -0.000050184 0.000034100 12 6 -0.000015788 -0.000066070 -0.000001582 13 6 -0.000080303 0.000075030 -0.000035844 14 6 -0.000008363 -0.000021795 -0.000024135 15 6 0.000013453 0.000013561 0.000020732 16 6 0.000104376 -0.000002943 -0.000004849 17 6 0.000006309 0.000031640 -0.000013587 18 6 0.000015263 -0.000034416 0.000027960 19 6 0.000006887 -0.000064643 -0.000013728 20 6 0.000008421 -0.000000967 -0.000013816 21 6 -0.000002331 -0.000008332 -0.000036259 22 6 0.000037302 -0.000016117 -0.000008785 23 6 -0.000025777 0.000027810 0.000009488 24 6 0.000009662 -0.000014455 0.000029640 25 6 -0.000049812 0.000028179 0.000019567 26 6 0.000025513 -0.000039641 0.000014164 27 6 -0.000002460 0.000005742 -0.000004950 28 6 -0.000064276 0.000022365 0.000080231 29 6 0.000011299 -0.000007774 -0.000018888 30 6 0.000005356 -0.000000255 -0.000010082 31 6 -0.000014168 0.000013647 0.000031180 32 1 0.000002376 -0.000000249 -0.000002877 33 1 0.000008408 -0.000005332 0.000001582 34 1 -0.000002583 0.000009920 0.000000320 35 1 0.000000169 0.000013179 0.000013479 36 1 0.000002902 0.000011940 -0.000003729 37 1 -0.000000127 0.000001491 0.000002722 38 1 0.000005269 -0.000002379 -0.000006314 39 1 -0.000012921 -0.000001775 0.000003543 40 1 -0.000004522 -0.000001084 -0.000002268 41 1 0.000008912 -0.000011628 -0.000008175 42 1 -0.000005509 0.000002239 0.000005520 43 1 0.000002674 0.000004860 0.000001470 44 1 0.000009333 0.000013026 0.000017709 45 1 0.000019451 0.000002635 -0.000004038 46 1 -0.000015024 -0.000002561 -0.000002115 47 1 -0.000022412 -0.000003773 -0.000001413 48 1 -0.000006462 0.000008761 0.000011574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000122157 RMS 0.000027420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060522 RMS 0.000016481 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= -9.08D-07 DEPred=-9.19D-07 R= 9.89D-01 Trust test= 9.89D-01 RLast= 1.02D-02 DXMaxT set to 2.12D-01 ITU= 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00242 0.00370 0.00416 0.00696 0.00784 Eigenvalues --- 0.01089 0.01200 0.01346 0.01663 0.01696 Eigenvalues --- 0.01800 0.01843 0.01890 0.02109 0.02120 Eigenvalues --- 0.02150 0.02187 0.02192 0.02225 0.02227 Eigenvalues --- 0.02237 0.02256 0.02257 0.02263 0.02269 Eigenvalues --- 0.02281 0.02296 0.02300 0.02315 0.02317 Eigenvalues --- 0.02324 0.02412 0.02486 0.02554 0.02620 Eigenvalues --- 0.03654 0.03831 0.04558 0.05011 0.05179 Eigenvalues --- 0.05472 0.05624 0.05696 0.05938 0.06942 Eigenvalues --- 0.07051 0.07770 0.08391 0.09607 0.12753 Eigenvalues --- 0.15751 0.15860 0.15879 0.15995 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16009 0.16019 0.16103 0.16175 0.17023 Eigenvalues --- 0.18842 0.19451 0.20971 0.22011 0.22388 Eigenvalues --- 0.22542 0.22920 0.23428 0.23549 0.23761 Eigenvalues --- 0.23955 0.24416 0.24603 0.24984 0.25000 Eigenvalues --- 0.25006 0.25169 0.25454 0.26154 0.26769 Eigenvalues --- 0.29096 0.29420 0.30080 0.30723 0.31060 Eigenvalues --- 0.31509 0.33455 0.34818 0.34910 0.34981 Eigenvalues --- 0.35049 0.35111 0.35297 0.35422 0.35832 Eigenvalues --- 0.35950 0.35958 0.35995 0.36009 0.36044 Eigenvalues --- 0.36234 0.36294 0.36459 0.36477 0.37414 Eigenvalues --- 0.39070 0.39911 0.41310 0.42159 0.42918 Eigenvalues --- 0.43553 0.44417 0.45106 0.46095 0.46799 Eigenvalues --- 0.47224 0.47307 0.47545 0.47819 0.48305 Eigenvalues --- 0.48358 0.48931 0.49283 0.50085 0.52893 Eigenvalues --- 0.53128 0.53727 0.54558 0.56646 0.60195 Eigenvalues --- 0.64289 0.66843 1.28572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-6.89220968D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.14350 0.20900 -0.27259 -0.09257 -0.07727 RFO-DIIS coefs: -0.02560 0.02417 0.10001 -0.00389 -0.00476 Iteration 1 RMS(Cart)= 0.00142346 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000121 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 3.27130 0.00001 0.00014 -0.00006 0.00008 3.27137 R2 3.23509 -0.00001 -0.00009 0.00003 -0.00006 3.23503 R3 2.56214 -0.00001 -0.00010 0.00005 -0.00005 2.56209 R4 2.53973 0.00005 0.00004 0.00004 0.00008 2.53981 R5 2.65492 0.00002 0.00002 0.00002 0.00004 2.65496 R6 1.83797 -0.00000 -0.00004 0.00000 -0.00004 1.83793 R7 2.54858 -0.00000 -0.00004 0.00004 0.00000 2.54858 R8 2.53725 -0.00004 -0.00000 -0.00007 -0.00007 2.53717 R9 2.72563 0.00005 0.00008 0.00005 0.00013 2.72576 R10 2.49243 -0.00001 -0.00005 0.00002 -0.00003 2.49241 R11 2.56232 0.00001 0.00011 -0.00005 0.00006 2.56238 R12 2.49176 0.00003 -0.00002 0.00008 0.00006 2.49183 R13 2.45966 -0.00002 -0.00000 -0.00003 -0.00004 2.45963 R14 2.60080 0.00002 0.00006 0.00001 0.00007 2.60087 R15 2.19097 -0.00001 0.00006 -0.00004 0.00001 2.19098 R16 2.03606 -0.00000 -0.00001 0.00001 -0.00000 2.03606 R17 2.03569 -0.00000 -0.00000 0.00002 0.00001 2.03571 R18 2.92501 0.00002 0.00013 -0.00007 0.00007 2.92508 R19 2.05277 -0.00000 -0.00006 0.00006 0.00000 2.05277 R20 2.05483 -0.00000 -0.00005 0.00003 -0.00002 2.05481 R21 2.94861 -0.00001 0.00013 -0.00013 0.00001 2.94861 R22 2.86660 -0.00004 0.00002 -0.00015 -0.00012 2.86648 R23 2.88953 -0.00002 -0.00001 -0.00004 -0.00005 2.88948 R24 2.83389 -0.00002 -0.00000 -0.00005 -0.00006 2.83384 R25 2.05904 0.00000 -0.00006 0.00006 -0.00000 2.05903 R26 2.05672 -0.00001 -0.00001 -0.00002 -0.00002 2.05670 R27 2.05663 0.00002 -0.00003 0.00008 0.00005 2.05668 R28 2.05702 -0.00001 0.00002 -0.00004 -0.00002 2.05699 R29 2.58396 0.00000 -0.00000 0.00000 0.00000 2.58396 R30 2.03358 -0.00001 0.00000 -0.00002 -0.00002 2.03356 R31 2.77039 0.00000 0.00002 -0.00000 0.00002 2.77041 R32 2.69663 0.00002 -0.00011 0.00012 0.00002 2.69664 R33 2.64351 -0.00002 0.00009 -0.00010 -0.00001 2.64350 R34 2.64245 -0.00004 0.00009 -0.00016 -0.00007 2.64239 R35 2.60985 0.00003 -0.00001 0.00006 0.00005 2.60990 R36 2.04204 0.00000 -0.00003 0.00003 -0.00000 2.04203 R37 2.64329 -0.00004 0.00008 -0.00014 -0.00006 2.64323 R38 2.04120 -0.00001 -0.00001 -0.00001 -0.00002 2.04118 R39 2.64095 -0.00002 0.00005 -0.00009 -0.00004 2.64090 R40 2.61214 0.00003 -0.00002 0.00007 0.00006 2.61220 R41 2.04146 -0.00001 -0.00000 -0.00003 -0.00003 2.04142 R42 2.04027 0.00000 -0.00003 0.00002 -0.00001 2.04026 R43 2.62876 -0.00001 0.00007 -0.00007 0.00000 2.62876 R44 2.62670 0.00003 -0.00007 0.00006 -0.00001 2.62669 R45 2.61252 -0.00004 -0.00000 -0.00008 -0.00008 2.61243 R46 2.03735 0.00001 0.00002 0.00001 0.00003 2.03738 R47 2.61189 -0.00001 0.00008 -0.00006 0.00001 2.61190 R48 2.62292 -0.00000 -0.00006 0.00002 -0.00003 2.62289 R49 2.04021 -0.00001 0.00002 -0.00002 -0.00001 2.04021 R50 2.60855 0.00001 0.00005 -0.00000 0.00004 2.60859 R51 2.04058 0.00000 -0.00002 0.00001 -0.00000 2.04057 A1 1.56213 -0.00001 -0.00004 -0.00000 -0.00004 1.56209 A2 1.85457 -0.00001 -0.00004 0.00000 -0.00003 1.85453 A3 1.91569 0.00002 0.00009 -0.00004 0.00006 1.91574 A4 2.12766 -0.00005 -0.00020 0.00001 -0.00019 2.12747 A5 2.23725 0.00003 0.00011 -0.00000 0.00010 2.23736 A6 1.78488 -0.00003 -0.00013 0.00006 -0.00006 1.78482 A7 1.78542 -0.00004 -0.00013 0.00004 -0.00009 1.78533 A8 1.95797 0.00001 -0.00010 0.00012 0.00002 1.95799 A9 2.01142 0.00003 0.00015 -0.00007 0.00008 2.01150 A10 2.12121 -0.00001 -0.00007 0.00008 0.00001 2.12122 A11 2.15052 -0.00002 -0.00008 -0.00001 -0.00008 2.15044 A12 1.92733 0.00001 0.00002 0.00000 0.00002 1.92735 A13 2.13897 -0.00001 -0.00008 -0.00004 -0.00013 2.13885 A14 2.21680 0.00000 0.00006 0.00005 0.00011 2.21691 A15 1.97135 0.00003 -0.00008 0.00015 0.00007 1.97142 A16 1.87803 -0.00001 0.00011 -0.00007 0.00005 1.87808 A17 1.88583 -0.00002 -0.00009 -0.00012 -0.00021 1.88562 A18 1.93252 0.00001 0.00005 0.00006 0.00011 1.93263 A19 1.89601 -0.00001 0.00017 -0.00014 0.00003 1.89604 A20 1.89843 0.00000 -0.00018 0.00012 -0.00006 1.89837 A21 1.91369 -0.00001 0.00017 -0.00018 -0.00002 1.91367 A22 1.92804 -0.00000 -0.00006 -0.00011 -0.00017 1.92787 A23 1.86764 -0.00003 0.00003 -0.00021 -0.00018 1.86745 A24 1.90067 0.00000 0.00004 0.00009 0.00013 1.90080 A25 1.93932 0.00004 -0.00010 0.00026 0.00016 1.93948 A26 1.91455 0.00000 -0.00008 0.00016 0.00008 1.91463 A27 1.94165 0.00002 -0.00008 0.00020 0.00012 1.94177 A28 1.91629 -0.00001 -0.00014 0.00007 -0.00007 1.91622 A29 1.87960 -0.00000 0.00009 -0.00012 -0.00002 1.87958 A30 1.91625 -0.00001 0.00028 -0.00022 0.00006 1.91631 A31 1.91168 -0.00000 -0.00009 0.00009 -0.00000 1.91168 A32 1.89753 0.00000 -0.00008 -0.00002 -0.00010 1.89743 A33 1.91831 0.00001 0.00015 0.00001 0.00015 1.91847 A34 1.92619 0.00000 -0.00012 0.00010 -0.00002 1.92617 A35 1.92882 -0.00001 -0.00004 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D42 -3.08300 0.00003 -0.00055 0.00044 -0.00011 -3.08311 D43 -0.95819 0.00002 -0.00034 0.00034 0.00000 -0.95819 D44 1.10514 0.00002 -0.00045 0.00029 -0.00017 1.10498 D45 1.07433 -0.00002 -0.00040 -0.00003 -0.00043 1.07390 D46 -3.08405 -0.00003 -0.00019 -0.00013 -0.00032 -3.08437 D47 -1.02072 -0.00003 -0.00031 -0.00018 -0.00049 -1.02121 D48 0.08585 -0.00001 -0.00015 -0.00014 -0.00030 0.08555 D49 -3.06248 -0.00001 -0.00035 0.00011 -0.00024 -3.06272 D50 2.17450 -0.00002 0.00001 -0.00035 -0.00034 2.17416 D51 -0.97383 -0.00002 -0.00019 -0.00009 -0.00029 -0.97412 D52 -2.00612 0.00001 -0.00006 0.00003 -0.00003 -2.00616 D53 1.12873 0.00001 -0.00026 0.00028 0.00003 1.12876 D54 1.01983 -0.00000 0.00076 0.00003 0.00080 1.02062 D55 3.11386 0.00000 0.00080 0.00008 0.00088 3.11474 D56 -1.07402 -0.00001 0.00061 0.00010 0.00071 -1.07331 D57 -1.10500 0.00000 0.00080 -0.00004 0.00076 -1.10424 D58 0.98904 0.00001 0.00083 0.00001 0.00084 0.98988 D59 3.08434 0.00000 0.00064 0.00003 0.00068 3.08501 D60 3.09577 0.00001 0.00077 0.00007 0.00084 3.09661 D61 -1.09338 0.00001 0.00081 0.00011 0.00092 -1.09246 D62 1.00192 0.00000 0.00062 0.00014 0.00076 1.00268 D63 2.29529 0.00001 0.00029 0.00098 0.00127 2.29656 D64 -0.85504 -0.00000 0.00061 0.00000 0.00062 -0.85443 D65 -1.84798 0.00002 0.00029 0.00113 0.00141 -1.84656 D66 1.28487 0.00001 0.00061 0.00015 0.00076 1.28563 D67 0.24310 0.00001 0.00030 0.00109 0.00139 0.24449 D68 -2.90724 0.00001 0.00062 0.00011 0.00074 -2.90650 D69 -0.01026 0.00001 -0.00035 0.00075 0.00040 -0.00986 D70 3.13979 0.00000 -0.00027 0.00041 0.00014 3.13993 D71 3.11403 0.00000 -0.00010 0.00023 0.00013 3.11416 D72 -0.01911 -0.00000 -0.00003 -0.00010 -0.00013 -0.01924 D73 2.94576 0.00001 0.00108 0.00025 0.00133 2.94709 D74 -0.19464 0.00001 0.00103 0.00027 0.00130 -0.19334 D75 -0.20471 0.00001 0.00100 0.00060 0.00160 -0.20311 D76 2.93808 0.00001 0.00095 0.00062 0.00157 2.93965 D77 3.13772 0.00000 -0.00001 -0.00002 -0.00003 3.13769 D78 -0.01773 -0.00000 0.00012 -0.00012 -0.00000 -0.01773 D79 -0.00506 -0.00000 0.00004 -0.00004 -0.00000 -0.00506 D80 3.12268 -0.00000 0.00017 -0.00015 0.00002 3.12271 D81 -3.14051 -0.00000 0.00003 0.00004 0.00008 -3.14043 D82 -0.00581 0.00000 -0.00003 0.00004 0.00000 -0.00581 D83 0.00225 0.00000 -0.00001 0.00007 0.00005 0.00230 D84 3.13695 0.00000 -0.00008 0.00006 -0.00002 3.13692 D85 0.00459 -0.00000 -0.00005 -0.00002 -0.00007 0.00453 D86 3.13881 -0.00000 0.00006 -0.00005 0.00001 3.13883 D87 -3.12332 -0.00000 -0.00017 0.00008 -0.00009 -3.12341 D88 0.01090 0.00000 -0.00007 0.00006 -0.00001 0.01088 D89 3.13780 0.00000 0.00007 0.00002 0.00009 3.13789 D90 -0.00129 0.00000 0.00003 0.00006 0.00009 -0.00121 D91 0.00355 0.00000 -0.00003 0.00005 0.00001 0.00356 D92 -3.13554 0.00000 -0.00008 0.00009 0.00001 -3.13553 D93 -3.14056 -0.00000 -0.00004 0.00000 -0.00004 -3.14060 D94 0.00359 -0.00000 0.00000 -0.00002 -0.00002 0.00358 D95 -0.00147 -0.00000 0.00000 -0.00004 -0.00004 -0.00151 D96 -3.14050 -0.00000 0.00005 -0.00006 -0.00001 -3.14052 D97 0.00097 0.00000 -0.00001 -0.00003 -0.00003 0.00094 D98 -3.13368 -0.00000 0.00006 -0.00002 0.00004 -3.13364 D99 3.13999 -0.00000 -0.00005 -0.00000 -0.00006 3.13994 D100 0.00534 -0.00000 0.00002 0.00000 0.00002 0.00536 D101 3.13376 -0.00000 -0.00007 0.00009 0.00002 3.13378 D102 -0.00923 -0.00000 0.00012 -0.00002 0.00010 -0.00913 D103 -0.00143 0.00000 0.00012 -0.00015 -0.00003 -0.00146 D104 3.13877 0.00000 0.00031 -0.00027 0.00004 3.13881 D105 0.02858 -0.00000 0.00026 -0.00028 -0.00001 0.02856 D106 -3.13406 0.00000 0.00007 0.00003 0.00010 -3.13396 D107 -3.11954 -0.00001 0.00007 -0.00003 0.00004 -3.11950 D108 0.00101 0.00000 -0.00013 0.00028 0.00015 0.00116 D109 3.14138 -0.00000 -0.00005 0.00001 -0.00005 3.14133 D110 -0.00118 -0.00000 -0.00007 -0.00006 -0.00013 -0.00130 D111 0.00119 -0.00000 -0.00025 0.00012 -0.00013 0.00107 D112 -3.14136 -0.00000 -0.00026 0.00006 -0.00020 -3.14157 D113 -3.13837 0.00000 -0.00000 0.00009 0.00009 -3.13828 D114 -0.00105 0.00000 0.00007 -0.00005 0.00003 -0.00102 D115 0.00419 0.00000 0.00001 0.00015 0.00017 0.00435 D116 3.14151 0.00000 0.00008 0.00002 0.00010 -3.14157 D117 -0.00450 0.00000 -0.00001 -0.00003 -0.00004 -0.00454 D118 3.13432 0.00000 0.00003 -0.00010 -0.00007 3.13425 D119 3.14142 0.00000 -0.00009 0.00010 0.00002 3.14144 D120 -0.00295 0.00000 -0.00005 0.00004 -0.00001 -0.00296 D121 3.12275 0.00001 -0.00012 0.00012 -0.00000 3.12274 D122 0.00201 -0.00000 0.00007 -0.00019 -0.00012 0.00190 D123 -0.01613 0.00001 -0.00016 0.00018 0.00003 -0.01611 D124 -3.13686 -0.00000 0.00004 -0.00012 -0.00009 -3.13695 Item Value Threshold Converged? Maximum Force 0.000061 0.000002 NO RMS Force 0.000016 0.000001 NO Maximum Displacement 0.007871 0.000006 NO RMS Displacement 0.001424 0.000004 NO Predicted change in Energy=-3.045403D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900833 8.106940 6.708227 2 9 0 -1.698707 11.029362 3.031951 3 9 0 2.323525 9.170165 -0.072749 4 8 0 1.178097 8.316976 4.493755 5 7 0 1.077305 11.288639 4.980684 6 7 0 2.363067 11.074159 5.326634 7 7 0 2.154644 13.027938 4.211619 8 7 0 -0.480385 7.325278 6.511498 9 7 0 3.575804 4.009665 12.026386 10 6 0 2.964983 12.144385 4.845101 11 6 0 0.973996 12.449835 4.314681 12 6 0 0.045507 10.314817 5.240695 13 6 0 0.063776 9.134116 4.239918 14 6 0 -1.257351 8.318657 4.395831 15 6 0 -1.259904 7.088500 3.487707 16 6 0 -1.427352 7.895663 5.824460 17 6 0 -2.168818 7.378610 8.073621 18 6 0 -0.876473 7.028786 7.795813 19 6 0 2.819434 4.520609 11.311480 20 6 0 0.069387 6.385006 8.712420 21 6 0 -0.206285 6.275452 10.079486 22 6 0 0.688959 5.663149 10.934507 23 6 0 1.889058 5.150140 10.431465 24 6 0 2.177858 5.256848 9.068295 25 6 0 1.272705 5.868913 8.221611 26 6 0 0.193334 9.629661 2.812133 27 6 0 1.222689 9.172101 1.995942 28 6 0 1.319387 9.627932 0.694400 29 6 0 0.425239 10.532439 0.153358 30 6 0 -0.603898 10.998918 0.959427 31 6 0 -0.697816 10.541433 2.258430 32 1 0 4.025400 12.295095 4.962012 33 1 0 0.034050 12.824087 3.944676 34 1 0 0.992448 7.855268 5.329397 35 1 0 -2.084730 8.973590 4.124317 36 1 0 -2.725089 7.237464 8.983926 37 1 0 -1.121792 6.682383 10.484390 38 1 0 0.469336 5.585097 11.989207 39 1 0 3.104604 4.859369 8.680805 40 1 0 1.489552 5.946375 7.166796 41 1 0 1.939387 8.465962 2.383353 42 1 0 0.535996 10.863533 -0.868266 43 1 0 -1.328840 11.711387 0.594916 44 1 0 -0.909518 10.831435 5.208510 45 1 0 0.197553 9.922740 6.243443 46 1 0 -0.409103 6.451956 3.723235 47 1 0 -2.175028 6.516293 3.627804 48 1 0 -1.194516 7.385887 2.442648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.847748 0.000000 3 F 8.625891 5.410556 0.000000 4 O 4.646038 4.215437 4.784652 0.000000 5 N 5.378959 3.401621 5.619446 3.012978 0.000000 6 N 6.198534 4.665360 5.725390 3.114466 1.348653 7 N 7.483790 4.498248 5.767733 4.819378 2.185699 8 N 2.551131 5.226069 7.390387 2.793799 4.525265 9 N 9.328307 12.569665 13.213176 9.002358 10.433977 10 C 7.360706 5.126479 5.782967 4.238569 2.077020 11 C 6.293179 3.287321 5.641542 4.141768 1.342613 12 C 3.963495 2.903688 5.893409 2.414963 1.442408 13 C 3.992060 2.856131 4.868969 1.404942 2.493580 14 C 2.844825 3.066413 5.789295 2.437416 3.822756 15 C 3.755211 3.991322 5.463619 2.909490 5.033159 16 C 1.731135 4.206163 7.104259 2.955782 4.300878 17 C 1.711903 6.242390 9.473866 4.989770 5.949109 18 C 2.538365 6.274955 8.760123 4.096862 5.467042 19 C 8.171485 11.459846 12.307110 7.974194 9.429751 20 C 3.975432 7.547445 9.487751 4.770626 6.243986 21 C 4.688318 8.631033 10.855743 6.106122 7.264807 22 C 6.059718 9.846197 11.667504 6.983219 8.200302 23 C 6.748943 10.108913 11.255570 6.766884 8.249311 24 C 6.283793 9.207992 9.944544 5.593775 7.369008 25 C 4.971672 7.898867 8.988820 4.460816 6.317849 26 C 5.203085 2.363747 3.615438 2.349628 2.869883 27 C 6.351664 3.613486 2.343357 2.640511 3.661906 28 C 7.502652 4.066576 1.344009 4.021650 4.603127 29 C 7.740291 3.611700 2.347425 4.930935 4.929514 30 C 6.832872 2.344117 3.602711 4.781191 4.368168 31 C 5.529985 1.355799 4.055030 3.669323 3.334673 32 H 8.280255 6.171921 6.165256 4.914451 3.115215 33 H 6.205016 2.656417 5.893432 4.682347 2.125864 34 H 4.137892 4.753467 5.716983 0.972593 3.452077 35 H 2.844942 2.359762 6.089886 3.348681 4.011394 36 H 2.442475 7.131477 10.547378 6.046639 6.848077 37 H 4.410642 8.646844 11.380353 6.621864 7.506290 38 H 6.753257 10.703871 12.719335 8.009201 9.056456 39 H 7.106550 9.646251 9.788654 5.761758 7.690016 40 H 4.914653 7.286885 7.968647 3.586349 5.786952 41 H 6.500859 4.497490 2.583776 2.248457 3.931516 42 H 8.764351 4.498120 2.587586 5.970638 5.889308 43 H 7.268821 2.557557 4.499261 5.745233 5.020280 44 H 3.692880 2.323661 6.411246 3.345372 2.051440 45 H 3.621208 3.890256 6.706743 2.569309 2.057718 46 H 4.225857 4.805580 5.409751 2.567334 5.213836 47 H 3.542027 4.577086 6.401102 3.903303 5.931546 48 H 4.650441 3.725103 4.678405 3.271584 5.180181 6 7 8 9 10 6 N 0.000000 7 N 2.259192 0.000000 8 N 4.852137 6.689780 0.000000 9 N 9.811446 12.017467 7.606573 0.000000 10 C 1.318924 1.355955 6.153961 10.868193 0.000000 11 C 2.201375 1.318619 5.762145 11.725027 2.082948 12 C 2.440301 3.587266 3.290722 9.912797 3.468018 13 C 3.198665 4.419771 2.954333 9.961096 4.224330 14 C 4.643987 5.818331 2.463032 10.007606 5.715430 15 C 5.691489 6.889130 3.131617 10.284568 6.727121 16 C 4.971714 6.463141 1.301579 8.865464 6.188973 17 C 6.460727 8.094583 2.300842 7.744341 7.713096 18 C 5.740776 7.617345 1.376321 6.843655 7.045058 19 C 8.886825 11.100658 6.464890 1.159418 9.997860 20 C 6.221950 8.290599 2.455691 5.377693 7.517384 21 C 7.226254 9.252130 3.729317 4.819586 8.479392 22 C 7.970565 10.078967 4.867551 3.501440 9.179737 23 C 7.834410 10.040753 5.070663 2.586420 9.015794 24 C 6.919208 9.163933 4.228696 3.501431 8.117456 25 C 6.055111 8.252847 2.849353 4.820517 7.324355 26 C 3.621744 4.165764 4.410145 11.310522 4.258971 27 C 4.001474 4.543703 5.167346 11.523789 4.470768 28 C 4.963712 4.962713 6.509994 12.847966 5.125314 29 C 5.550804 5.068318 7.178579 13.908323 5.573251 30 C 5.280250 4.722629 6.658556 13.740347 5.398839 31 C 4.366541 4.258425 5.336621 12.503631 4.761976 32 H 2.094514 2.144732 6.884918 10.897517 1.077435 33 H 3.224341 2.147029 6.090166 12.472052 3.140561 34 H 3.498551 5.418176 1.961502 8.143221 4.745731 35 H 5.063680 5.866656 3.315040 10.914435 6.006086 36 H 7.347472 8.950770 3.340555 7.705615 8.578150 37 H 7.618030 9.505196 4.075363 5.620372 8.850806 38 H 8.837754 10.896192 5.825417 3.483320 10.014527 39 H 7.100983 9.359570 4.861969 3.483811 8.234293 40 H 5.517553 7.702203 2.492276 5.631954 6.781039 41 H 3.955389 4.919402 4.919151 10.748234 4.543440 42 H 6.462147 5.754120 8.247012 14.916031 6.339016 43 H 6.035345 5.191195 7.413755 14.630466 6.057101 44 H 3.283698 3.899679 3.764980 10.636640 4.107025 45 H 2.618350 4.195327 2.697825 8.934174 3.814412 46 H 5.623217 7.074945 2.922701 9.528199 6.711690 47 H 6.652403 7.841455 3.441215 10.482911 7.718610 48 H 5.880231 6.795503 4.131489 11.225100 6.761399 11 12 13 14 15 11 C 0.000000 12 C 2.505572 0.000000 13 C 3.439197 1.547883 0.000000 14 C 4.695969 2.529010 1.560339 0.000000 15 C 5.866694 3.896946 2.549999 1.529046 0.000000 16 C 5.365295 2.891782 2.503598 1.499602 2.477895 17 C 7.051541 4.642200 4.771116 3.903921 4.684110 18 C 6.703006 4.263412 4.238027 3.656325 4.325548 19 C 10.734685 8.838663 8.881728 8.880965 9.189477 20 C 7.545898 5.243745 5.249848 4.912451 5.436869 21 C 8.529305 6.308231 6.507338 6.130527 6.724783 22 C 9.484854 7.380485 7.566769 7.320802 7.828443 23 C 9.567546 7.550939 7.585445 7.507881 7.866955 24 C 8.705469 6.691824 6.543377 6.557992 6.805595 25 C 7.659103 5.491625 5.289324 5.199906 5.505574 26 C 3.289447 2.527687 1.516878 2.516210 3.004296 27 C 4.022678 3.635929 2.525857 3.555058 3.567917 28 C 4.603136 4.771098 3.793562 4.696208 4.572092 29 C 4.614559 5.106129 4.334275 5.072526 5.081172 30 C 3.981537 4.383944 3.832087 4.406775 4.702543 31 C 3.265750 3.081848 2.546931 3.134054 3.708074 32 H 3.123148 4.454067 5.119343 6.636270 7.564169 33 H 1.077249 2.824222 3.701883 4.708520 5.897465 34 H 4.705320 2.637034 1.919596 2.479490 3.008795 35 H 4.634255 2.753743 2.157593 1.089593 2.153874 36 H 7.915421 5.581943 5.820710 4.936988 5.690113 37 H 8.701789 6.484868 6.812488 6.306054 7.009820 38 H 10.309105 8.251806 8.532965 8.253069 8.804884 39 H 9.012086 7.138231 6.873251 7.025263 7.140463 40 H 7.120066 4.987827 4.556440 4.566338 4.732827 41 H 4.531363 3.894798 2.722349 3.780331 3.654103 42 H 5.437935 6.153135 5.413633 6.115816 6.037436 43 H 4.436779 5.042072 4.676295 5.095359 5.453813 44 H 2.639274 1.086279 2.183200 2.663736 4.134428 45 H 3.272491 1.087358 2.157298 2.846664 4.213214 46 H 6.183633 4.175051 2.772104 2.157888 1.088359 47 H 6.752412 4.686254 3.498560 2.163449 1.088347 48 H 5.818120 4.236196 2.805314 2.165394 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424013 0.000000 18 C 2.222876 1.367373 0.000000 19 C 7.715800 6.598072 5.684241 0.000000 20 C 3.586450 2.530785 1.466039 4.218276 0.000000 21 C 4.713951 3.015292 2.496362 3.708404 1.398881 22 C 5.964519 4.392536 3.763900 2.446718 2.417151 23 C 6.305630 5.195370 4.257245 1.427002 2.791275 24 C 5.521174 4.938101 3.753387 2.446538 2.417651 25 C 4.140575 3.761006 2.479027 3.709122 1.398291 26 C 3.835033 6.191142 5.722421 10.258543 6.734725 27 C 4.827998 7.187288 6.529839 10.534003 7.362682 28 C 6.071478 8.466400 7.874480 11.876754 8.738862 29 C 6.522736 8.911023 8.507477 12.898758 9.517635 30 C 5.828963 8.134331 7.910273 12.682771 9.047120 31 C 4.499877 6.781131 6.559971 11.427121 7.714821 32 H 7.059131 8.498369 7.732581 10.110031 8.040196 33 H 5.473449 7.180113 7.017537 11.444471 8.012140 34 H 2.470254 4.213261 3.202991 7.088240 3.802441 35 H 2.117677 4.260051 4.326897 9.774210 5.691368 36 H 3.478444 1.076112 2.207383 6.598526 2.934195 37 H 4.824973 2.718971 2.721878 4.570624 2.155741 38 H 6.851295 5.050579 4.634650 2.667473 3.396637 39 H 6.157631 5.875731 4.619367 2.667683 3.397220 40 H 3.756318 4.032034 2.676817 4.580371 2.144346 41 H 4.847824 7.102030 6.268116 9.800600 6.919853 42 H 7.579945 9.970860 9.579490 13.920955 10.586051 43 H 6.474379 8.683866 8.601413 13.555818 9.809140 44 H 3.044061 4.660118 4.599497 9.538231 5.745117 45 H 2.631521 3.927067 3.455192 7.857625 4.315997 46 H 2.745226 4.783423 4.139693 8.469652 5.012524 47 H 2.699440 4.528677 4.395588 9.379034 5.559492 48 H 3.427935 5.714646 5.374482 10.147798 6.473736 21 22 23 24 25 21 C 0.000000 22 C 1.381101 0.000000 23 C 2.404305 1.398737 0.000000 24 C 2.782841 2.421703 1.397506 0.000000 25 C 2.409229 2.782607 2.404159 1.382317 0.000000 26 C 8.014039 9.052724 8.999767 7.886659 6.676130 27 C 8.704954 9.617462 9.369006 8.140008 7.047873 28 C 10.081996 10.998943 10.732455 9.485013 8.413757 29 C 10.818909 11.832697 11.694076 10.506172 9.357531 30 C 10.278360 11.386138 11.408003 10.318104 9.087238 31 C 8.922394 10.049633 10.127016 9.086837 7.827830 32 H 8.962801 9.528130 9.248203 8.355351 7.713504 33 H 8.976540 10.028244 10.218070 9.386719 8.258383 34 H 5.147439 6.026172 5.844033 4.704928 3.519809 35 H 6.802392 8.064184 8.377940 7.511774 6.139968 36 H 2.910342 4.235441 5.267129 5.288559 4.293765 37 H 1.080598 2.126091 3.378726 3.863310 3.393452 38 H 2.140114 1.080147 2.152059 3.399782 3.862736 39 H 3.863106 3.400084 2.151025 1.080275 2.141469 40 H 3.386432 3.862229 3.384030 2.136566 1.079657 41 H 8.284486 9.085240 8.704558 7.419147 6.424515 42 H 11.893475 12.898560 12.734110 11.526746 10.397829 43 H 10.989385 12.147421 12.254082 11.214105 9.953342 44 H 6.706559 7.877396 8.209044 7.450225 6.202218 45 H 5.308579 6.355445 6.571030 5.802753 4.637091 46 H 6.361934 7.336920 7.209481 6.057253 4.837748 47 H 6.749678 7.894187 8.041951 7.080450 5.780054 48 H 7.780165 8.867186 8.850322 7.733364 6.464117 26 27 28 29 30 26 C 0.000000 27 C 1.391079 0.000000 28 C 2.398498 1.382441 0.000000 29 C 2.817424 2.425193 1.382158 0.000000 30 C 2.437819 2.783530 2.376734 1.387975 0.000000 31 C 1.389987 2.373248 2.711048 2.385930 1.380406 32 H 5.139188 5.138662 5.713910 6.260293 6.255490 33 H 3.392990 4.306672 4.736221 4.447333 3.556674 34 H 3.181771 3.591516 4.973170 5.854943 5.614934 35 H 2.709581 3.938072 4.876526 4.949594 4.038730 36 H 7.234005 8.255889 9.528293 9.937825 9.112660 37 H 8.323432 9.151450 10.510923 11.133125 10.470224 38 H 10.032614 10.644223 12.026627 12.828307 12.333585 39 H 8.103856 8.174880 9.471476 10.586788 10.538819 40 H 5.848919 6.100349 7.448136 8.447074 8.272976 41 H 2.141670 1.078135 2.141759 3.396446 3.861570 42 H 3.896819 3.396495 2.140640 1.079632 2.158275 43 H 3.400977 3.862790 3.371022 2.159094 1.079825 44 H 2.898821 4.197653 5.176256 5.236940 4.263350 45 H 3.443806 4.433467 5.668977 6.124762 5.451725 46 H 3.360185 3.611853 4.716815 5.485481 5.324607 47 H 3.995937 4.610941 5.522508 5.912918 5.448175 48 H 2.664051 3.038583 3.795108 4.214884 3.950033 31 32 33 34 35 31 C 0.000000 32 H 5.717819 0.000000 33 H 2.930796 4.152792 0.000000 34 H 4.416256 5.389419 5.246441 0.000000 35 H 2.804139 7.004843 4.398616 3.488823 0.000000 36 H 7.762625 9.344759 8.013566 5.249509 5.199999 37 H 9.096067 9.407060 9.045681 5.693823 6.828426 38 H 10.982510 10.346552 10.830832 7.055522 8.936533 39 H 9.380359 8.364646 9.761964 4.966744 8.038506 40 H 7.070445 7.183164 7.733270 2.695741 5.585356 41 H 3.358276 5.065885 5.006125 3.154175 4.413860 42 H 3.376724 6.943878 5.221123 6.904276 5.946930 43 H 2.129380 6.933983 3.783710 6.532483 4.530295 44 H 2.971850 5.153297 2.541310 3.534071 2.451160 45 H 4.130956 4.682153 3.705250 2.396201 3.255825 46 H 4.353485 7.439198 6.391359 2.552134 3.054052 47 H 4.501010 8.580208 6.690941 3.836819 2.508583 48 H 3.199705 7.595725 5.774035 3.651911 2.478163 36 37 38 39 40 36 H 0.000000 37 H 2.264965 0.000000 38 H 4.686830 2.449530 0.000000 39 H 6.303375 4.943553 4.291485 0.000000 40 H 4.767816 4.285703 4.942369 2.466211 0.000000 41 H 8.175214 8.841876 10.135722 7.350044 5.425127 42 H 10.993123 12.211186 13.898954 11.568599 9.468365 43 H 9.609422 11.096641 13.061191 11.488567 9.185221 44 H 5.519665 6.715252 8.683499 7.989717 5.783963 45 H 4.823151 5.497837 7.204361 6.326879 4.281742 46 H 5.801352 6.802516 8.357594 6.281717 3.964671 47 H 5.432375 6.938995 8.818891 7.493512 5.126248 48 H 6.719599 8.072783 9.856370 7.986259 5.620854 41 42 43 44 45 41 H 0.000000 42 H 4.276783 0.000000 43 H 4.940910 2.517413 0.000000 44 H 4.657599 6.246418 4.715441 0.000000 45 H 4.478446 7.181646 6.118413 1.767037 0.000000 46 H 3.371485 6.437166 6.188207 4.651483 4.331953 47 H 4.719988 6.816362 6.074820 4.766613 4.906586 48 H 3.315332 5.104003 4.705539 4.427530 4.776978 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768900 1.766973 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389312 0.0703912 0.0657552 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6507806234 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6109280273 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= 0.000691 -0.000534 0.000554 Rot= 1.000000 0.000018 0.000004 -0.000017 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39378387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3298. Iteration 1 A*A^-1 deviation from orthogonality is 3.12D-15 for 1302 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2352. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 3087 1616. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965837 A.U. after 7 cycles NFock= 7 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 0.000001505 0.000020924 0.000009891 2 9 -0.000001139 0.000004512 0.000002076 3 9 0.000015982 -0.000010125 -0.000017051 4 8 0.000033017 -0.000014890 -0.000003536 5 7 -0.000004382 0.000034201 -0.000004720 6 7 0.000015655 -0.000021052 0.000011883 7 7 0.000028383 0.000002964 -0.000000436 8 7 -0.000028802 0.000034499 0.000001082 9 7 -0.000038064 -0.000014226 -0.000010616 10 6 -0.000013586 -0.000002384 -0.000012153 11 6 -0.000003223 -0.000034101 -0.000000054 12 6 -0.000006145 -0.000033014 -0.000008179 13 6 -0.000050779 0.000032560 -0.000022209 14 6 0.000026129 0.000013351 -0.000004072 15 6 -0.000008264 0.000009869 0.000010843 16 6 0.000031670 -0.000046536 0.000001897 17 6 -0.000011679 -0.000012120 -0.000009424 18 6 0.000010247 -0.000000603 0.000017608 19 6 0.000060806 0.000010111 0.000002520 20 6 0.000001628 0.000003803 -0.000008288 21 6 0.000004007 -0.000006700 -0.000004521 22 6 -0.000002127 -0.000001427 -0.000021073 23 6 -0.000029729 -0.000011592 0.000005960 24 6 -0.000009514 -0.000006092 0.000004059 25 6 -0.000015787 0.000006541 0.000009381 26 6 0.000017097 -0.000006928 0.000003089 27 6 0.000007458 -0.000008963 0.000005847 28 6 -0.000042934 0.000016559 0.000028028 29 6 0.000022252 -0.000006735 -0.000015288 30 6 0.000001870 -0.000001115 0.000006272 31 6 -0.000012347 0.000008852 0.000001544 32 1 0.000005270 -0.000001947 -0.000000098 33 1 0.000015946 0.000011325 0.000010356 34 1 -0.000004925 -0.000004922 0.000002133 35 1 -0.000004131 0.000014637 0.000004583 36 1 -0.000000179 0.000008306 0.000002951 37 1 -0.000000099 -0.000000021 0.000004082 38 1 -0.000000812 -0.000002135 0.000000954 39 1 -0.000003586 -0.000005797 -0.000003095 40 1 0.000002099 -0.000001408 -0.000005367 41 1 -0.000002373 0.000001767 -0.000004716 42 1 -0.000002225 0.000001232 0.000003911 43 1 0.000000574 0.000005164 0.000001906 44 1 0.000001119 0.000014401 -0.000000074 45 1 0.000011001 -0.000008467 -0.000001303 46 1 -0.000004127 0.000003837 0.000001942 47 1 -0.000008543 0.000002713 0.000002342 48 1 -0.000004212 0.000001170 -0.000000870 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060806 RMS 0.000015197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039425 RMS 0.000008095 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= -2.76D-07 DEPred=-3.05D-07 R= 9.07D-01 Trust test= 9.07D-01 RLast= 5.65D-03 DXMaxT set to 2.12D-01 ITU= 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00218 0.00351 0.00421 0.00518 0.00788 Eigenvalues --- 0.01085 0.01209 0.01364 0.01673 0.01729 Eigenvalues --- 0.01838 0.01875 0.01929 0.02118 0.02121 Eigenvalues --- 0.02183 0.02191 0.02224 0.02227 0.02235 Eigenvalues --- 0.02246 0.02255 0.02261 0.02264 0.02281 Eigenvalues --- 0.02293 0.02299 0.02314 0.02317 0.02322 Eigenvalues --- 0.02382 0.02470 0.02554 0.02624 0.02938 Eigenvalues --- 0.03740 0.04555 0.04939 0.05087 0.05342 Eigenvalues --- 0.05474 0.05664 0.05706 0.05964 0.07058 Eigenvalues --- 0.07160 0.07852 0.08172 0.09644 0.12782 Eigenvalues --- 0.15688 0.15860 0.15922 0.15984 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16011 0.16096 0.16157 0.16252 0.16976 Eigenvalues --- 0.18941 0.19661 0.20911 0.22012 0.22299 Eigenvalues --- 0.22467 0.22954 0.23263 0.23538 0.23795 Eigenvalues --- 0.23859 0.24390 0.24600 0.24990 0.25007 Eigenvalues --- 0.25015 0.25271 0.25522 0.26241 0.26349 Eigenvalues --- 0.29166 0.29485 0.30118 0.30811 0.31079 Eigenvalues --- 0.31813 0.33442 0.34551 0.34892 0.34984 Eigenvalues --- 0.35050 0.35067 0.35135 0.35425 0.35832 Eigenvalues --- 0.35941 0.35952 0.35995 0.36016 0.36040 Eigenvalues --- 0.36246 0.36337 0.36463 0.36505 0.37119 Eigenvalues --- 0.38939 0.40213 0.41236 0.42159 0.42920 Eigenvalues --- 0.43384 0.44146 0.45129 0.46105 0.46502 Eigenvalues --- 0.47270 0.47327 0.47560 0.47831 0.48403 Eigenvalues --- 0.48439 0.48985 0.49348 0.50050 0.52936 Eigenvalues --- 0.53205 0.53838 0.54509 0.56460 0.60203 Eigenvalues --- 0.64252 0.66988 1.28776 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.92639609D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.16691 0.05621 -0.01904 -0.14703 -0.04168 RFO-DIIS coefs: -0.16243 0.04644 0.04549 0.08041 -0.02528 Iteration 1 RMS(Cart)= 0.00149507 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000127 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27137 0.00001 0.00005 -0.00001 0.00004 3.27141 R2 3.23503 -0.00000 -0.00003 -0.00000 -0.00003 3.23500 R3 2.56209 0.00000 -0.00004 0.00002 -0.00002 2.56207 R4 2.53981 0.00003 0.00002 0.00004 0.00006 2.53987 R5 2.65496 0.00003 0.00001 0.00006 0.00007 2.65503 R6 1.83793 0.00000 -0.00004 0.00003 -0.00001 1.83792 R7 2.54858 0.00001 -0.00009 0.00011 0.00002 2.54860 R8 2.53717 -0.00001 0.00003 -0.00008 -0.00005 2.53712 R9 2.72576 0.00001 0.00004 0.00001 0.00005 2.72581 R10 2.49241 0.00000 -0.00004 0.00003 -0.00001 2.49240 R11 2.56238 -0.00001 0.00006 -0.00005 0.00001 2.56239 R12 2.49183 0.00001 -0.00008 0.00012 0.00004 2.49187 R13 2.45963 -0.00003 -0.00001 -0.00003 -0.00005 2.45958 R14 2.60087 0.00000 0.00003 0.00000 0.00003 2.60090 R15 2.19098 -0.00002 0.00002 -0.00002 -0.00001 2.19098 R16 2.03606 -0.00000 -0.00003 0.00003 0.00000 2.03606 R17 2.03571 -0.00001 0.00001 -0.00001 0.00000 2.03571 R18 2.92508 -0.00002 0.00008 -0.00012 -0.00004 2.92503 R19 2.05277 0.00001 -0.00000 0.00002 0.00002 2.05279 R20 2.05481 0.00000 -0.00000 -0.00000 -0.00001 2.05480 R21 2.94861 -0.00002 -0.00006 0.00002 -0.00004 2.94857 R22 2.86648 -0.00001 -0.00009 0.00001 -0.00008 2.86641 R23 2.88948 -0.00001 -0.00001 -0.00003 -0.00004 2.88944 R24 2.83384 0.00001 -0.00010 0.00010 -0.00000 2.83383 R25 2.05903 0.00001 -0.00000 0.00002 0.00002 2.05905 R26 2.05670 -0.00000 -0.00001 0.00000 -0.00001 2.05669 R27 2.05668 0.00000 0.00002 0.00000 0.00003 2.05671 R28 2.05699 0.00000 -0.00002 0.00001 -0.00001 2.05699 R29 2.58396 0.00000 0.00001 -0.00001 0.00001 2.58397 R30 2.03356 0.00000 -0.00002 0.00001 -0.00001 2.03355 R31 2.77041 -0.00001 0.00004 -0.00005 -0.00001 2.77040 R32 2.69664 0.00001 -0.00001 0.00003 0.00003 2.69667 R33 2.64350 -0.00001 0.00000 -0.00001 -0.00001 2.64349 R34 2.64239 -0.00001 -0.00003 -0.00001 -0.00005 2.64234 R35 2.60990 -0.00001 0.00004 -0.00003 0.00001 2.60992 R36 2.04203 0.00000 -0.00001 0.00001 0.00000 2.04204 R37 2.64323 -0.00001 -0.00004 -0.00000 -0.00004 2.64319 R38 2.04118 0.00000 -0.00002 0.00001 -0.00001 2.04118 R39 2.64090 -0.00001 -0.00003 -0.00000 -0.00003 2.64087 R40 2.61220 -0.00000 0.00004 -0.00002 0.00002 2.61222 R41 2.04142 0.00000 -0.00002 0.00001 -0.00001 2.04141 R42 2.04026 0.00001 -0.00002 0.00002 0.00000 2.04026 R43 2.62876 -0.00000 0.00001 -0.00001 -0.00000 2.62876 R44 2.62669 0.00001 -0.00004 0.00004 -0.00000 2.62669 R45 2.61243 -0.00001 -0.00005 0.00000 -0.00004 2.61239 R46 2.03738 -0.00000 0.00002 -0.00002 0.00000 2.03738 R47 2.61190 -0.00001 0.00003 -0.00003 -0.00001 2.61189 R48 2.62289 0.00001 -0.00002 0.00002 -0.00000 2.62289 R49 2.04021 -0.00000 0.00000 -0.00001 -0.00001 2.04020 R50 2.60859 0.00000 0.00002 -0.00000 0.00002 2.60861 R51 2.04057 0.00000 -0.00001 0.00001 0.00000 2.04058 A1 1.56209 0.00000 -0.00008 0.00007 -0.00001 1.56208 A2 1.85453 -0.00000 0.00011 -0.00012 -0.00002 1.85451 A3 1.91574 0.00000 0.00018 -0.00016 0.00002 1.91576 A4 2.12747 -0.00002 -0.00024 0.00014 -0.00010 2.12737 A5 2.23736 0.00002 0.00005 0.00001 0.00006 2.23741 A6 1.78482 -0.00001 -0.00032 0.00029 -0.00003 1.78479 A7 1.78533 -0.00001 -0.00027 0.00023 -0.00004 1.78530 A8 1.95799 0.00001 -0.00002 0.00006 0.00003 1.95802 A9 2.01150 0.00001 0.00036 -0.00033 0.00003 2.01153 A10 2.12122 -0.00000 -0.00017 0.00019 0.00002 2.12124 A11 2.15044 -0.00001 -0.00019 0.00014 -0.00005 2.15039 A12 1.92735 0.00000 0.00005 -0.00004 0.00001 1.92736 A13 2.13885 0.00001 -0.00003 -0.00001 -0.00003 2.13881 A14 2.21691 -0.00001 -0.00002 0.00004 0.00002 2.21693 A15 1.97142 0.00000 0.00008 -0.00010 -0.00001 1.97141 A16 1.87808 -0.00000 -0.00002 0.00001 -0.00001 1.87807 A17 1.88562 -0.00000 -0.00010 0.00001 -0.00008 1.88554 A18 1.93263 0.00001 0.00002 0.00005 0.00007 1.93270 A19 1.89604 -0.00001 0.00006 -0.00006 0.00000 1.89605 A20 1.89837 0.00000 -0.00007 0.00010 0.00003 1.89840 A21 1.91367 -0.00000 0.00010 -0.00012 -0.00002 1.91365 A22 1.92787 0.00000 -0.00019 0.00013 -0.00006 1.92781 A23 1.86745 -0.00001 -0.00001 -0.00003 -0.00005 1.86741 A24 1.90080 -0.00001 0.00004 -0.00001 0.00003 1.90083 A25 1.93948 0.00001 0.00008 -0.00004 0.00004 1.93952 A26 1.91463 0.00001 -0.00002 0.00007 0.00005 1.91469 A27 1.94177 0.00000 0.00003 0.00003 0.00006 1.94183 A28 1.91622 0.00001 -0.00030 0.00035 0.00005 1.91627 A29 1.87958 -0.00000 0.00006 -0.00009 -0.00003 1.87955 A30 1.91631 -0.00001 0.00012 -0.00013 -0.00002 1.91630 A31 1.91168 0.00000 0.00006 -0.00006 0.00000 1.91168 A32 1.89743 -0.00000 0.00003 -0.00010 -0.00007 1.89736 A33 1.91847 -0.00001 0.00011 -0.00006 0.00005 1.91851 A34 1.92617 -0.00000 -0.00001 -0.00001 -0.00001 1.92616 A35 1.92869 0.00001 -0.00010 0.00006 -0.00003 1.92866 A36 1.89859 0.00000 -0.00000 -0.00000 -0.00000 1.89859 A37 1.89716 0.00000 0.00003 -0.00001 0.00002 1.89717 A38 1.89414 -0.00000 -0.00004 0.00001 -0.00002 1.89411 A39 1.98589 -0.00001 0.00007 -0.00008 -0.00001 1.98588 A40 2.15127 -0.00002 -0.00022 0.00001 -0.00020 2.15106 A41 2.14599 0.00002 0.00015 0.00007 0.00022 2.14621 A42 1.92937 -0.00000 0.00010 -0.00007 0.00003 1.92941 A43 2.10535 0.00000 -0.00008 0.00004 -0.00004 2.10531 A44 2.24833 0.00000 -0.00002 0.00004 0.00001 2.24834 A45 1.98938 -0.00001 -0.00007 0.00002 -0.00005 1.98934 A46 2.08559 -0.00001 0.00008 -0.00005 0.00003 2.08562 A47 2.20818 0.00001 -0.00002 0.00003 0.00001 2.20820 A48 2.11560 0.00001 0.00003 0.00000 0.00003 2.11564 A49 2.09190 -0.00000 0.00005 -0.00002 0.00003 2.09193 A50 2.07568 -0.00000 -0.00008 0.00002 -0.00006 2.07562 A51 2.10829 0.00000 0.00004 -0.00002 0.00003 2.10832 A52 2.09861 0.00000 0.00000 0.00002 0.00003 2.09864 A53 2.07620 -0.00000 -0.00004 -0.00001 -0.00005 2.07615 A54 2.08991 0.00001 0.00001 0.00001 0.00003 2.08994 A55 2.09988 -0.00000 0.00001 -0.00001 -0.00001 2.09987 A56 2.09338 -0.00000 -0.00002 0.00000 -0.00002 2.09336 A57 2.09371 0.00001 0.00001 0.00002 0.00003 2.09374 A58 2.09496 -0.00000 0.00003 -0.00001 0.00002 2.09498 A59 2.09452 -0.00001 -0.00004 -0.00001 -0.00005 2.09447 A60 2.08973 0.00000 0.00001 0.00001 0.00002 2.08975 A61 2.09332 -0.00000 -0.00001 0.00000 -0.00001 2.09332 A62 2.10013 -0.00000 -0.00000 -0.00001 -0.00001 2.10012 A63 2.10823 0.00000 0.00005 -0.00001 0.00004 2.10827 A64 2.08207 0.00000 -0.00004 0.00004 0.00000 2.08207 A65 2.09286 -0.00001 -0.00000 -0.00003 -0.00004 2.09282 A66 2.10368 -0.00001 0.00002 -0.00001 0.00001 2.10369 A67 2.13470 0.00000 -0.00003 -0.00000 -0.00003 2.13467 A68 2.04479 0.00000 0.00001 0.00001 0.00002 2.04481 A69 2.08944 -0.00001 -0.00000 -0.00003 -0.00003 2.08941 A70 2.09036 0.00001 0.00005 0.00001 0.00007 2.09043 A71 2.10339 -0.00000 -0.00005 0.00001 -0.00004 2.10335 A72 2.06843 -0.00000 -0.00002 -0.00001 -0.00003 2.06840 A73 2.07463 -0.00001 0.00002 -0.00004 -0.00002 2.07461 A74 2.14013 0.00001 0.00000 0.00005 0.00005 2.14018 A75 2.06267 -0.00001 -0.00000 -0.00003 -0.00003 2.06264 A76 2.09988 0.00000 0.00000 0.00003 0.00003 2.09991 A77 2.12063 0.00000 -0.00000 -0.00000 -0.00000 2.12063 A78 2.07781 0.00000 -0.00001 0.00002 0.00001 2.07782 A79 2.12174 -0.00000 0.00001 -0.00001 0.00000 2.12174 A80 2.08363 -0.00000 -0.00000 -0.00001 -0.00001 2.08362 A81 2.07384 0.00001 -0.00001 0.00002 0.00001 2.07384 A82 2.05764 0.00000 0.00001 -0.00000 0.00001 2.05765 A83 2.15153 -0.00001 -0.00000 -0.00002 -0.00002 2.15151 A84 3.14182 -0.00003 0.00010 -0.00033 -0.00023 3.14158 A85 3.14088 0.00004 -0.00046 0.00080 0.00034 3.14123 D1 0.00079 -0.00001 -0.00031 -0.00005 -0.00036 0.00042 D2 3.13376 -0.00001 -0.00013 -0.00025 -0.00038 3.13338 D3 0.00510 0.00001 0.00024 0.00012 0.00036 0.00546 D4 -3.12057 0.00000 0.00011 -0.00010 0.00001 -3.12056 D5 1.24455 -0.00001 -0.00078 0.00029 -0.00049 1.24406 D6 -0.85032 0.00001 -0.00077 0.00029 -0.00048 -0.85080 D7 -2.93351 0.00000 -0.00064 0.00015 -0.00048 -2.93400 D8 0.00643 -0.00000 0.00010 -0.00006 0.00004 0.00647 D9 3.07629 -0.00000 -0.00005 -0.00014 -0.00020 3.07610 D10 -0.00815 0.00000 -0.00010 0.00004 -0.00006 -0.00821 D11 -3.13758 0.00001 -0.00012 0.00002 -0.00011 -3.13769 D12 -3.07224 0.00000 0.00008 0.00012 0.00021 -3.07204 D13 0.08150 0.00001 0.00006 0.00010 0.00016 0.08166 D14 -1.34797 0.00001 -0.00020 0.00009 -0.00010 -1.34807 D15 2.79669 -0.00000 -0.00027 0.00009 -0.00017 2.79652 D16 0.74976 -0.00000 -0.00013 -0.00004 -0.00016 0.74960 D17 1.70771 0.00001 -0.00038 -0.00001 -0.00039 1.70732 D18 -0.43082 -0.00000 -0.00045 -0.00001 -0.00046 -0.43129 D19 -2.47775 -0.00000 -0.00031 -0.00014 -0.00045 -2.47820 D20 -0.00288 0.00000 -0.00008 0.00007 -0.00001 -0.00289 D21 3.13059 -0.00000 0.00008 -0.00018 -0.00010 3.13049 D22 -0.00177 -0.00000 0.00002 -0.00004 -0.00002 -0.00180 D23 -3.13509 0.00000 -0.00014 0.00021 0.00006 -3.13502 D24 0.00585 0.00000 0.00005 -0.00000 0.00005 0.00590 D25 3.13461 -0.00001 0.00007 0.00003 0.00010 3.13471 D26 -0.00647 0.00001 0.00030 -0.00003 0.00027 -0.00621 D27 -3.13948 0.00000 0.00012 0.00017 0.00029 -3.13919 D28 0.01064 0.00000 -0.00011 0.00013 0.00002 0.01066 D29 -3.13852 -0.00000 -0.00005 0.00006 0.00002 -3.13851 D30 1.25027 -0.00001 0.00016 -0.00021 -0.00005 1.25022 D31 -2.92161 -0.00001 0.00002 -0.00013 -0.00011 -2.92172 D32 -0.81058 -0.00000 0.00007 -0.00007 -0.00000 -0.81058 D33 -2.92516 -0.00000 0.00021 -0.00023 -0.00002 -2.92518 D34 -0.81385 -0.00001 0.00007 -0.00015 -0.00008 -0.81393 D35 1.29718 0.00000 0.00012 -0.00009 0.00003 1.29721 D36 -0.84148 0.00000 0.00018 -0.00012 0.00007 -0.84142 D37 1.26983 -0.00000 0.00004 -0.00004 0.00000 1.26983 D38 -2.90233 0.00001 0.00009 0.00002 0.00011 -2.90222 D39 -0.98052 0.00000 -0.00011 0.00013 0.00002 -0.98049 D40 1.14440 -0.00000 -0.00014 0.00022 0.00008 1.14448 D41 -3.07562 0.00000 -0.00024 0.00024 0.00000 -3.07561 D42 -3.08311 0.00001 -0.00014 0.00021 0.00007 -3.08304 D43 -0.95819 0.00001 -0.00017 0.00029 0.00012 -0.95807 D44 1.10498 0.00001 -0.00027 0.00032 0.00005 1.10502 D45 1.07390 0.00000 -0.00025 0.00022 -0.00003 1.07386 D46 -3.08437 -0.00000 -0.00028 0.00030 0.00002 -3.08435 D47 -1.02121 -0.00000 -0.00038 0.00033 -0.00005 -1.02126 D48 0.08555 -0.00000 -0.00023 0.00001 -0.00022 0.08533 D49 -3.06272 -0.00000 -0.00020 0.00000 -0.00020 -3.06292 D50 2.17416 -0.00000 -0.00007 -0.00018 -0.00025 2.17390 D51 -0.97412 -0.00001 -0.00004 -0.00019 -0.00023 -0.97434 D52 -2.00616 -0.00000 0.00001 -0.00017 -0.00016 -2.00631 D53 1.12876 -0.00001 0.00004 -0.00017 -0.00013 1.12862 D54 1.02062 0.00000 0.00042 -0.00001 0.00041 1.02103 D55 3.11474 -0.00000 0.00048 -0.00005 0.00043 3.11517 D56 -1.07331 0.00000 0.00037 0.00000 0.00038 -1.07294 D57 -1.10424 -0.00000 0.00069 -0.00038 0.00032 -1.10392 D58 0.98988 -0.00000 0.00076 -0.00042 0.00034 0.99022 D59 3.08501 -0.00000 0.00065 -0.00036 0.00028 3.08530 D60 3.09661 0.00000 0.00055 -0.00014 0.00041 3.09702 D61 -1.09246 0.00000 0.00061 -0.00018 0.00043 -1.09203 D62 1.00268 0.00000 0.00050 -0.00013 0.00038 1.00305 D63 2.29656 0.00001 0.00050 0.00043 0.00093 2.29749 D64 -0.85443 0.00001 0.00070 0.00021 0.00091 -0.85352 D65 -1.84656 0.00001 0.00042 0.00061 0.00103 -1.84554 D66 1.28563 0.00001 0.00062 0.00039 0.00100 1.28664 D67 0.24449 0.00000 0.00058 0.00040 0.00098 0.24546 D68 -2.90650 0.00001 0.00078 0.00018 0.00096 -2.90555 D69 -0.00986 -0.00001 -0.00012 -0.00017 -0.00029 -0.01015 D70 3.13993 -0.00001 -0.00020 -0.00009 -0.00029 3.13964 D71 3.11416 0.00000 0.00002 0.00007 0.00009 3.11425 D72 -0.01924 0.00000 -0.00006 0.00015 0.00009 -0.01915 D73 2.94709 0.00001 0.00104 0.00024 0.00127 2.94836 D74 -0.19334 0.00001 0.00101 0.00025 0.00126 -0.19207 D75 -0.20311 0.00001 0.00111 0.00016 0.00127 -0.20184 D76 2.93965 0.00001 0.00109 0.00017 0.00126 2.94091 D77 3.13769 0.00000 0.00000 0.00002 0.00002 3.13771 D78 -0.01773 0.00000 0.00004 -0.00000 0.00004 -0.01769 D79 -0.00506 0.00000 0.00003 0.00000 0.00003 -0.00503 D80 3.12271 0.00000 0.00006 -0.00001 0.00005 3.12275 D81 -3.14043 -0.00000 0.00004 -0.00004 0.00000 -3.14043 D82 -0.00581 0.00000 -0.00002 0.00004 0.00002 -0.00579 D83 0.00230 -0.00000 0.00002 -0.00003 -0.00001 0.00230 D84 3.13692 0.00000 -0.00004 0.00005 0.00001 3.13694 D85 0.00453 0.00000 -0.00006 0.00003 -0.00003 0.00450 D86 3.13883 -0.00000 0.00001 -0.00002 -0.00001 3.13881 D87 -3.12341 0.00000 -0.00010 0.00005 -0.00005 -3.12346 D88 0.01088 -0.00000 -0.00003 -0.00000 -0.00003 0.01085 D89 3.13789 -0.00000 0.00004 -0.00005 -0.00000 3.13788 D90 -0.00121 -0.00000 0.00005 -0.00004 0.00001 -0.00120 D91 0.00356 -0.00000 -0.00002 0.00000 -0.00002 0.00354 D92 -3.13553 -0.00000 -0.00002 0.00001 -0.00001 -3.13554 D93 -3.14060 0.00000 0.00001 0.00002 0.00002 -3.14058 D94 0.00358 0.00000 0.00001 -0.00001 -0.00001 0.00357 D95 -0.00151 0.00000 0.00000 0.00001 0.00002 -0.00149 D96 -3.14052 -0.00000 0.00000 -0.00002 -0.00001 -3.14053 D97 0.00094 -0.00000 -0.00004 0.00002 -0.00002 0.00092 D98 -3.13364 -0.00000 0.00003 -0.00006 -0.00004 -3.13368 D99 3.13994 0.00000 -0.00004 0.00005 0.00001 3.13995 D100 0.00536 -0.00000 0.00003 -0.00003 -0.00001 0.00535 D101 3.13378 -0.00000 0.00003 -0.00003 0.00000 3.13378 D102 -0.00913 -0.00000 0.00008 -0.00007 0.00001 -0.00912 D103 -0.00146 0.00000 -0.00000 -0.00002 -0.00002 -0.00149 D104 3.13881 -0.00000 0.00005 -0.00006 -0.00001 3.13880 D105 0.02856 -0.00000 0.00004 -0.00006 -0.00002 0.02854 D106 -3.13396 0.00000 0.00006 -0.00000 0.00005 -3.13391 D107 -3.11950 -0.00000 0.00007 -0.00006 0.00001 -3.11949 D108 0.00116 -0.00000 0.00008 -0.00001 0.00008 0.00124 D109 3.14133 -0.00000 -0.00001 -0.00001 -0.00002 3.14130 D110 -0.00130 0.00000 -0.00011 0.00007 -0.00004 -0.00134 D111 0.00107 0.00000 -0.00007 0.00003 -0.00004 0.00103 D112 -3.14157 0.00000 -0.00016 0.00011 -0.00005 3.14156 D113 -3.13828 -0.00000 0.00004 -0.00000 0.00004 -3.13824 D114 -0.00102 0.00000 -0.00001 0.00004 0.00002 -0.00100 D115 0.00435 -0.00000 0.00014 -0.00008 0.00005 0.00441 D116 -3.14157 -0.00000 0.00008 -0.00004 0.00004 -3.14153 D117 -0.00454 0.00000 -0.00005 0.00005 -0.00000 -0.00454 D118 3.13425 0.00000 -0.00007 0.00005 -0.00002 3.13423 D119 3.14144 0.00000 0.00000 0.00001 0.00001 3.14145 D120 -0.00296 0.00000 -0.00002 0.00001 -0.00000 -0.00296 D121 3.12274 0.00000 -0.00004 0.00005 0.00001 3.12275 D122 0.00190 -0.00000 -0.00006 -0.00001 -0.00007 0.00183 D123 -0.01611 0.00000 -0.00002 0.00004 0.00002 -0.01608 D124 -3.13695 -0.00000 -0.00004 -0.00001 -0.00005 -3.13700 Item Value Threshold Converged? Maximum Force 0.000039 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.008979 0.000006 NO RMS Displacement 0.001495 0.000004 NO Predicted change in Energy=-1.197646D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901243 8.105952 6.707785 2 9 0 -1.698744 11.029603 3.032498 3 9 0 2.322714 9.170601 -0.073313 4 8 0 1.177845 8.316315 4.493015 5 7 0 1.078201 11.287843 4.980739 6 7 0 2.363926 11.072729 5.326466 7 7 0 2.156235 13.026633 4.211488 8 7 0 -0.480329 7.325627 6.511590 9 7 0 3.575976 4.011375 12.027424 10 6 0 2.966248 12.142677 4.844833 11 6 0 0.975325 12.449046 4.314735 12 6 0 0.046088 10.314317 5.240761 13 6 0 0.063686 9.133894 4.239679 14 6 0 -1.257593 8.318760 4.395775 15 6 0 -1.260804 7.088802 3.487422 16 6 0 -1.427413 7.895521 5.824352 17 6 0 -2.169349 7.377397 8.073104 18 6 0 -0.876652 7.028534 7.795713 19 6 0 2.819801 4.522163 11.312206 20 6 0 0.069314 6.385199 8.712516 21 6 0 -0.207424 6.273769 10.079210 22 6 0 0.687958 5.661914 10.934419 23 6 0 1.889274 5.151218 10.431986 24 6 0 2.179134 5.259792 9.069204 25 6 0 1.273841 5.871410 8.222326 26 6 0 0.193068 9.629705 2.812015 27 6 0 1.222227 9.172199 1.995550 28 6 0 1.318722 9.628313 0.694116 29 6 0 0.424580 10.533004 0.153383 30 6 0 -0.604348 10.999438 0.959744 31 6 0 -0.698062 10.541727 2.258692 32 1 0 4.026741 12.292952 4.961614 33 1 0 0.035486 12.823664 3.944828 34 1 0 0.992459 7.854805 5.328816 35 1 0 -2.084862 8.974009 4.124647 36 1 0 -2.725857 7.235727 8.983177 37 1 0 -1.123914 6.678853 10.483742 38 1 0 0.467476 5.582429 11.988829 39 1 0 3.106822 4.864120 8.682140 40 1 0 1.491584 5.950309 7.167801 41 1 0 1.938934 8.465880 2.382618 42 1 0 0.535169 10.864284 -0.868194 43 1 0 -1.329282 11.712059 0.595513 44 1 0 -0.908754 10.831321 5.209022 45 1 0 0.198350 9.921932 6.243354 46 1 0 -0.410378 6.451714 3.722802 47 1 0 -2.176272 6.517084 3.627382 48 1 0 -1.195264 7.386394 2.442434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.847831 0.000000 3 F 8.625919 5.410552 0.000000 4 O 4.646333 4.215425 4.784547 0.000000 5 N 5.379878 3.402021 5.619160 3.012936 0.000000 6 N 6.199339 4.665772 5.725155 3.114362 1.348662 7 N 7.484830 4.498778 5.766820 4.819088 2.185702 8 N 2.551122 5.225711 7.390665 2.793859 4.524564 9 N 9.328370 12.569283 13.214240 9.002825 10.432720 10 C 7.361602 5.126952 5.782346 4.238302 2.077000 11 C 6.294198 3.287795 5.640800 4.141529 1.342586 12 C 3.964314 2.903876 5.893259 2.414955 1.442437 13 C 3.992369 2.856073 4.868928 1.404979 2.493573 14 C 2.844690 3.066237 5.789385 2.437379 3.822770 15 C 3.754513 3.991072 5.463911 2.909469 5.033178 16 C 1.731158 4.206012 7.104346 2.955824 4.300888 17 C 1.711887 6.242418 9.474087 4.990221 5.949865 18 C 2.538383 6.274759 8.760478 4.097212 5.466923 19 C 8.171572 11.459388 12.307929 7.974520 9.428419 20 C 3.975443 7.547126 9.488260 4.770978 6.243391 21 C 4.688290 8.631230 10.856655 6.107089 7.265548 22 C 6.059713 9.846257 11.668482 6.984090 8.200590 23 C 6.749013 10.108496 11.256315 6.767226 8.248158 24 C 6.283880 9.207088 9.944882 5.593426 7.366479 25 C 4.971754 7.897944 8.989017 4.460329 6.315371 26 C 5.203230 2.363742 3.615424 2.349583 2.869885 27 C 6.351775 3.613487 2.343345 2.640424 3.661700 28 C 7.502659 4.066540 1.344041 4.021545 4.602937 29 C 7.740275 3.611706 2.347433 4.930875 4.929540 30 C 6.832859 2.344126 3.602713 4.781147 4.368358 31 C 5.530048 1.355789 4.055037 3.669290 3.334867 32 H 8.281126 6.172416 6.164680 4.914208 3.115205 33 H 6.206054 2.656794 5.892516 4.682061 2.125821 34 H 4.138301 4.753418 5.716984 0.972586 3.451704 35 H 2.844750 2.359521 6.090011 3.348659 4.011445 36 H 2.442430 7.131552 10.547598 6.047158 6.849089 37 H 4.410597 8.647572 11.381541 6.623307 7.508339 38 H 6.753211 10.704207 12.720541 8.010367 9.057486 39 H 7.106645 9.644952 9.788696 5.760848 7.686345 40 H 4.914808 7.285475 7.968362 3.584814 5.783027 41 H 6.501071 4.497524 2.583703 2.248422 3.931230 42 H 8.764289 4.498121 2.587607 5.970573 5.889337 43 H 7.268764 2.557567 4.499268 5.745197 5.020572 44 H 3.693770 2.323931 6.411196 3.345417 2.051467 45 H 3.622285 3.890436 6.706542 2.569261 2.057681 46 H 4.225048 4.805567 5.410419 2.567570 5.214059 47 H 3.541040 4.576543 6.401341 3.903415 5.931552 48 H 4.649876 3.724868 4.678520 3.271282 5.180052 6 7 8 9 10 6 N 0.000000 7 N 2.259215 0.000000 8 N 4.851297 6.689052 0.000000 9 N 9.809925 12.015799 7.606727 0.000000 10 C 1.318920 1.355960 6.153124 10.866437 0.000000 11 C 2.201377 1.318641 5.761469 11.723619 2.082940 12 C 2.440268 3.587309 3.290044 9.911911 3.467996 13 C 3.198638 4.419612 2.954211 9.961193 4.224198 14 C 4.643913 5.818269 2.463154 10.007948 5.715315 15 C 5.691434 6.888996 3.132223 10.285749 6.726974 16 C 4.971599 6.463140 1.301555 8.865585 6.188865 17 C 6.461430 8.095469 2.300824 7.744386 7.713882 18 C 5.740561 7.617235 1.376338 6.843721 7.044858 19 C 8.885203 11.098943 6.464996 1.159414 9.996029 20 C 6.221215 8.289942 2.455725 5.377763 7.516631 21 C 7.227063 9.253012 3.729449 4.819552 8.480269 22 C 7.970880 10.079322 4.867674 3.501369 9.180084 23 C 7.833002 10.039324 5.070757 2.586432 9.014247 24 C 6.916103 9.160882 4.228688 3.501540 8.114121 25 C 6.052108 8.250010 2.849294 4.820615 7.321235 26 C 3.621795 4.165533 4.410113 11.310768 4.258861 27 C 4.001311 4.543063 5.167509 11.524441 4.470320 28 C 4.963613 4.962047 6.510143 12.848699 5.124921 29 C 5.550960 5.068040 7.178644 13.908839 5.573224 30 C 5.280557 4.722730 6.658473 13.740513 5.399080 31 C 4.366803 4.258542 5.336464 12.503641 4.762177 32 H 2.094521 2.144708 6.884071 10.895567 1.077435 33 H 3.224334 2.147063 6.089561 12.470761 3.140561 34 H 3.497994 5.417620 1.961654 8.143578 4.745095 35 H 5.063665 5.866703 3.314995 10.914519 6.006066 36 H 7.348470 8.952008 3.340542 7.705647 8.579284 37 H 7.620281 9.507622 4.075600 5.620263 8.853253 38 H 8.838947 10.897482 5.825565 3.483170 10.015856 39 H 7.096426 9.355051 4.861888 3.483993 8.229342 40 H 5.512775 7.697787 2.492098 5.632059 6.776152 41 H 3.955062 4.918583 4.919494 10.749177 4.542764 42 H 6.462322 5.753848 8.247093 14.916629 6.339014 43 H 6.035764 5.191552 7.413601 14.630472 6.057535 44 H 3.283672 3.899824 3.764323 10.635557 4.107058 45 H 2.618155 4.195351 2.696916 8.933001 3.814293 46 H 5.623369 7.075018 2.923346 9.529586 6.711751 47 H 6.652382 7.841302 3.442183 10.484639 7.718483 48 H 5.880012 6.795174 4.131932 11.226198 6.761060 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439033 1.547860 0.000000 14 C 4.695929 2.528998 1.560317 0.000000 15 C 5.866594 3.896936 2.550013 1.529023 0.000000 16 C 5.365323 2.891774 2.503624 1.499601 2.477861 17 C 7.052371 4.642825 4.771464 3.903871 4.683718 18 C 6.702908 4.263284 4.238178 3.656416 4.325804 19 C 10.733227 8.837702 8.881716 8.881233 9.190551 20 C 7.545301 5.243242 5.249917 4.912595 5.437451 21 C 8.530071 6.308794 6.507990 6.130764 6.724995 22 C 9.485144 7.380690 7.567292 7.321056 7.828885 23 C 9.566313 7.550082 7.585456 7.508125 7.867922 24 C 8.702845 6.689924 6.542790 6.558149 6.806963 25 C 7.656610 5.489674 5.288644 5.200016 5.506885 26 C 3.289190 2.527668 1.516836 2.516206 3.004348 27 C 4.022103 3.635813 2.525827 3.555129 3.568146 28 C 4.602536 4.770973 3.793492 4.696234 4.572267 29 C 4.614259 5.106124 4.334232 5.072521 5.081226 30 C 3.981545 4.384013 3.832036 4.406708 4.702463 31 C 3.265793 3.081917 2.546873 3.133972 3.707984 32 H 3.123133 4.454046 5.119242 6.636156 7.564030 33 H 1.077251 2.824249 3.701640 4.708457 5.897307 34 H 4.704859 2.636772 1.919611 2.479627 3.009100 35 H 4.634303 2.753740 2.157558 1.089604 2.153864 36 H 7.916552 5.582748 5.821114 4.936904 5.689578 37 H 8.703941 6.486475 6.813659 6.306387 7.009658 38 H 10.310191 8.252559 8.533772 8.253353 8.805114 39 H 9.008252 7.135532 6.872198 7.025353 7.142161 40 H 7.116185 4.984727 4.554998 4.566362 4.734659 41 H 4.530698 3.894684 2.722402 3.780506 3.654484 42 H 5.437643 6.153129 5.413586 6.115804 6.037480 43 H 4.437001 5.042188 4.676242 5.095254 5.453653 44 H 2.639420 1.086289 2.183237 2.663836 4.134524 45 H 3.272548 1.087355 2.157278 2.846660 4.213183 46 H 6.183732 4.175196 2.772362 2.157899 1.088352 47 H 6.752273 4.686241 3.498573 2.163431 1.088362 48 H 5.817853 4.236074 2.805139 2.165348 1.088511 16 17 18 19 20 16 C 0.000000 17 C 2.424006 0.000000 18 C 2.222897 1.367376 0.000000 19 C 7.715887 6.598164 5.684310 0.000000 20 C 3.586468 2.530793 1.466035 4.218350 0.000000 21 C 4.714050 3.015229 2.496376 3.708436 1.398876 22 C 5.964611 4.392517 3.763924 2.446735 2.417171 23 C 6.305704 5.195442 4.257299 1.427017 2.791334 24 C 5.521170 4.938195 3.753405 2.446550 2.417666 25 C 4.140541 3.761093 2.479023 3.709154 1.398267 26 C 3.835040 6.191362 5.722555 10.258653 6.734838 27 C 4.828066 7.187542 6.530121 10.534475 7.363030 28 C 6.071503 8.466565 7.874719 11.877283 8.739196 29 C 6.522736 8.911133 8.507627 12.899094 9.517839 30 C 5.828906 8.134390 7.910291 12.682798 9.047126 31 C 4.499810 6.781228 6.559956 11.427013 7.714754 32 H 7.059003 8.499152 7.732365 10.108011 8.039405 33 H 5.473508 7.180932 7.017467 11.443146 8.011606 34 H 2.470424 4.213794 3.203416 7.088486 3.802809 35 H 2.117634 4.259885 4.326820 9.774235 5.691305 36 H 3.478428 1.076107 2.207388 6.598646 2.934219 37 H 4.825175 2.718838 2.721933 4.570618 2.155753 38 H 6.851407 5.050510 4.634665 2.667474 3.396645 39 H 6.157568 5.875838 4.619362 2.667688 3.397214 40 H 3.756229 4.032194 2.676824 4.580377 2.144324 41 H 4.848003 7.102423 6.268579 9.801345 6.920427 42 H 7.579937 9.970938 9.579640 13.921357 10.586275 43 H 6.474284 8.683857 8.601347 13.555700 9.809039 44 H 3.044103 4.660650 4.599260 9.537109 5.744483 45 H 2.631542 3.927931 3.455025 7.856384 4.315308 46 H 2.745077 4.782885 4.139896 8.470907 5.013160 47 H 2.699547 4.528204 4.396087 9.380670 5.560453 48 H 3.427896 5.714312 5.374679 10.148765 6.474216 21 22 23 24 25 21 C 0.000000 22 C 1.381108 0.000000 23 C 2.404312 1.398717 0.000000 24 C 2.782790 2.421638 1.397491 0.000000 25 C 2.409161 2.782552 2.404170 1.382330 0.000000 26 C 8.014663 9.053271 8.999884 7.886255 6.675651 27 C 8.705766 9.618260 9.369455 8.139974 7.047738 28 C 10.082761 10.999727 10.732941 9.485061 8.413696 29 C 10.819545 11.833326 11.694384 10.506050 9.357325 30 C 10.278821 11.386543 11.408032 10.317687 9.086768 31 C 8.922819 10.049968 10.126926 9.086263 7.827208 32 H 8.963733 9.528512 9.246518 8.351724 7.710182 33 H 8.977237 10.028498 10.216956 9.384382 8.256171 34 H 5.148362 6.026962 5.844314 4.704550 3.519294 35 H 6.802418 8.064211 8.377948 7.511705 6.139868 36 H 2.910182 4.235371 5.267226 5.288729 4.293931 37 H 1.080599 2.126065 3.378706 3.863260 3.393405 38 H 2.140113 1.080144 2.152025 3.399717 3.862678 39 H 3.863048 3.400020 2.151001 1.080269 2.141468 40 H 3.386378 3.862175 3.384022 2.136556 1.079657 41 H 8.285513 9.086278 8.705272 7.419375 6.424625 42 H 11.894113 12.899212 12.734472 11.526701 10.397691 43 H 10.989726 12.147695 12.253977 11.213571 9.952774 44 H 6.706853 7.877336 8.208038 7.448355 6.200358 45 H 5.309193 6.355593 6.569899 5.800386 4.634624 46 H 6.362136 7.337407 7.210606 6.058899 4.839324 47 H 6.749937 7.894803 8.043438 7.082639 5.782186 48 H 7.780367 8.867591 8.851177 7.734539 6.465200 26 27 28 29 30 26 C 0.000000 27 C 1.391078 0.000000 28 C 2.398457 1.382419 0.000000 29 C 2.817423 2.425203 1.382154 0.000000 30 C 2.437816 2.783536 2.376708 1.387974 0.000000 31 C 1.389987 2.373260 2.711023 2.385944 1.380416 32 H 5.139135 5.138282 5.713599 6.260357 6.255808 33 H 3.392561 4.305955 4.735409 4.446749 3.556391 34 H 3.181758 3.591516 4.973151 5.854942 5.614918 35 H 2.709595 3.938169 4.876581 4.949616 4.038675 36 H 7.234259 8.256163 9.528464 9.937935 9.112728 37 H 8.324504 9.152626 10.512021 11.134121 10.471101 38 H 10.033426 10.645267 12.027649 12.829178 12.334241 39 H 8.103032 8.174456 9.471186 10.586329 10.538041 40 H 5.847818 6.099615 7.447563 8.446399 8.272038 41 H 2.141710 1.078136 2.141717 3.396433 3.861576 42 H 3.896813 3.396503 2.140652 1.079627 2.158268 43 H 3.400975 3.862797 3.371002 2.159094 1.079826 44 H 2.898885 4.197639 5.176220 5.237008 4.263483 45 H 3.443764 4.433313 5.668817 6.124731 5.451778 46 H 3.360552 3.612455 4.717362 5.485876 5.324839 47 H 3.995874 4.611106 5.522570 5.912758 5.447819 48 H 2.663926 3.038596 3.795121 4.214831 3.949891 31 32 33 34 35 31 C 0.000000 32 H 5.718072 0.000000 33 H 2.930595 4.152786 0.000000 34 H 4.416228 5.388771 5.246025 0.000000 35 H 2.804058 7.004826 4.398642 3.488917 0.000000 36 H 7.762750 9.345913 8.014675 5.250094 5.199790 37 H 9.096956 9.409637 9.047670 5.695188 6.828562 38 H 10.983108 10.348006 10.831807 7.056562 8.936588 39 H 9.379395 8.359193 9.758565 4.965835 8.038378 40 H 7.069302 7.177980 7.729864 2.694086 5.585205 41 H 3.358311 5.065238 5.005387 3.154253 4.414045 42 H 3.376732 6.943978 5.220539 6.904275 5.946945 43 H 2.129385 6.934499 3.783671 6.532461 4.530188 44 H 2.971986 5.153318 2.541497 3.533922 2.451266 45 H 4.131009 4.682005 3.705374 2.395829 3.255846 46 H 4.353687 7.439270 6.391388 2.552625 3.054071 47 H 4.500685 8.580105 6.690710 3.837347 2.508408 48 H 3.199546 7.595388 5.773720 3.651951 2.478255 36 37 38 39 40 36 H 0.000000 37 H 2.264515 0.000000 38 H 4.686652 2.449480 0.000000 39 H 6.303594 4.943496 4.291422 0.000000 40 H 4.768093 4.285683 4.942311 2.466176 0.000000 41 H 8.175631 8.843230 10.136999 7.349872 5.424591 42 H 10.993190 12.212160 13.899841 11.568243 9.467792 43 H 9.609416 11.097406 13.061713 11.487682 9.184227 44 H 5.520363 6.716544 8.683931 7.987170 5.781239 45 H 4.824242 5.499713 7.205150 6.323634 4.277949 46 H 5.800661 6.802282 8.357839 6.283803 3.966974 47 H 5.431670 6.938538 8.819114 7.496263 5.129227 48 H 6.719133 8.072692 9.856604 7.987725 5.622330 41 42 43 44 45 41 H 0.000000 42 H 4.276760 0.000000 43 H 4.940918 2.517407 0.000000 44 H 4.657596 6.246483 4.715613 0.000000 45 H 4.478281 7.181614 6.118523 1.767063 0.000000 46 H 3.372273 6.437552 6.188340 4.651686 4.331990 47 H 4.720398 6.816176 6.074322 4.766637 4.906641 48 H 3.315429 5.103957 4.705365 4.427597 4.776830 46 47 48 46 H 0.000000 47 H 1.769678 0.000000 48 H 1.768903 1.766968 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389432 0.0703985 0.0657496 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6623519784 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6224990877 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= -0.000144 -0.000473 0.000618 Rot= 1.000000 0.000019 -0.000005 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39378387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3029. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3061 1645. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3029. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 3558 3309. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965849 A.U. after 7 cycles NFock= 7 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 -0.000005767 -0.000009312 -0.000000137 2 9 0.000002356 0.000010822 0.000007771 3 9 0.000000102 -0.000003583 -0.000006436 4 8 0.000027201 -0.000009905 -0.000003751 5 7 -0.000005727 -0.000009127 0.000000143 6 7 0.000011199 -0.000009705 0.000008236 7 7 0.000010382 -0.000016249 0.000003633 8 7 -0.000015626 0.000010726 -0.000001791 9 7 -0.000021717 -0.000007636 -0.000011181 10 6 -0.000002520 0.000013184 -0.000009752 11 6 0.000002919 -0.000013765 -0.000009944 12 6 0.000001959 -0.000001447 -0.000002957 13 6 -0.000031721 -0.000001915 -0.000003859 14 6 0.000031640 0.000032392 0.000006432 15 6 -0.000020695 0.000001516 0.000003788 16 6 0.000008513 -0.000012124 0.000017667 17 6 -0.000001542 0.000009429 0.000005310 18 6 -0.000002769 -0.000003211 0.000001506 19 6 0.000024462 -0.000000235 0.000002545 20 6 -0.000004223 0.000002511 -0.000006227 21 6 0.000002067 -0.000005749 0.000012203 22 6 -0.000018357 0.000007501 -0.000012858 23 6 -0.000006198 -0.000010423 0.000001063 24 6 -0.000011574 0.000000855 -0.000010495 25 6 0.000007837 -0.000007277 -0.000000583 26 6 0.000011169 0.000001139 -0.000003296 27 6 0.000006240 -0.000010380 0.000011797 28 6 -0.000017097 0.000009082 -0.000005993 29 6 0.000017217 -0.000003617 -0.000006134 30 6 -0.000001961 0.000001645 0.000012941 31 6 -0.000008705 0.000002036 -0.000016435 32 1 0.000006669 -0.000006154 -0.000000924 33 1 0.000016583 0.000016807 0.000012326 34 1 -0.000009065 -0.000000004 0.000000321 35 1 -0.000001298 0.000005722 0.000003502 36 1 0.000000331 0.000010504 0.000006480 37 1 0.000000401 -0.000001351 0.000003458 38 1 -0.000003600 -0.000001236 0.000003260 39 1 0.000000234 -0.000006932 -0.000006587 40 1 0.000002926 -0.000004842 -0.000001401 41 1 -0.000006046 0.000003713 -0.000000387 42 1 -0.000000200 0.000000838 0.000001644 43 1 0.000000840 0.000004778 0.000001730 44 1 0.000000643 0.000008099 -0.000003877 45 1 0.000005068 -0.000006640 -0.000002217 46 1 0.000000931 0.000004350 0.000002589 47 1 -0.000000072 0.000006183 0.000002256 48 1 -0.000003406 -0.000001014 -0.000005379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032392 RMS 0.000009518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020194 RMS 0.000005553 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= -1.18D-07 DEPred=-1.20D-07 R= 9.89D-01 Trust test= 9.89D-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 0.00319 0.00420 0.00466 0.00788 Eigenvalues --- 0.01095 0.01227 0.01361 0.01673 0.01744 Eigenvalues --- 0.01845 0.01882 0.01928 0.02119 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 --- 0.02395 0.02505 0.02558 0.02746 0.03627 Eigenvalues --- 0.03734 0.04557 0.04975 0.05145 0.05399 Eigenvalues --- 0.05531 0.05667 0.05698 0.06031 0.06962 Eigenvalues --- 0.07231 0.07784 0.08098 0.09675 0.12724 Eigenvalues --- 0.15642 0.15854 0.15947 0.15970 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16008 Eigenvalues --- 0.16012 0.16095 0.16168 0.16459 0.16885 Eigenvalues --- 0.18973 0.19913 0.21079 0.22015 0.22351 Eigenvalues --- 0.22560 0.22960 0.23240 0.23558 0.23844 Eigenvalues --- 0.23955 0.24348 0.24599 0.24990 0.25015 Eigenvalues --- 0.25122 0.25232 0.25605 0.25829 0.26230 Eigenvalues --- 0.29427 0.29601 0.30054 0.30940 0.31167 Eigenvalues --- 0.31954 0.33525 0.34551 0.34895 0.34985 Eigenvalues --- 0.35054 0.35110 0.35191 0.35463 0.35832 Eigenvalues --- 0.35950 0.35990 0.36001 0.36016 0.36037 Eigenvalues --- 0.36263 0.36344 0.36452 0.36491 0.37287 Eigenvalues --- 0.38946 0.40543 0.41206 0.42159 0.42923 Eigenvalues --- 0.43314 0.43985 0.45162 0.46102 0.46706 Eigenvalues --- 0.47287 0.47483 0.47699 0.47870 0.48427 Eigenvalues --- 0.48481 0.48979 0.50035 0.50711 0.53104 Eigenvalues --- 0.53545 0.53932 0.54502 0.56436 0.60235 Eigenvalues --- 0.64265 0.66712 1.28669 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.31868667D-07. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.66063 -0.26107 -0.49955 -0.00697 0.14321 RFO-DIIS coefs: -0.00393 -0.07870 0.03856 0.00783 0.00000 Iteration 1 RMS(Cart)= 0.00170840 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000174 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 3.27141 0.00001 0.00001 0.00002 0.00003 3.27145 R2 3.23500 0.00000 -0.00002 -0.00000 -0.00002 3.23497 R3 2.56207 0.00001 -0.00002 0.00000 -0.00001 2.56206 R4 2.53987 0.00001 0.00006 -0.00001 0.00005 2.53992 R5 2.65503 0.00002 0.00004 0.00005 0.00009 2.65512 R6 1.83792 0.00000 -0.00001 0.00000 -0.00001 1.83791 R7 2.54860 0.00001 -0.00000 0.00002 0.00002 2.54862 R8 2.53712 0.00000 -0.00004 0.00002 -0.00003 2.53709 R9 2.72581 -0.00001 0.00006 -0.00003 0.00002 2.72583 R10 2.49240 0.00001 -0.00001 0.00001 0.00000 2.49240 R11 2.56239 -0.00002 0.00000 -0.00002 -0.00002 2.56237 R12 2.49187 -0.00001 0.00003 -0.00001 0.00002 2.49189 R13 2.45958 -0.00002 -0.00004 -0.00001 -0.00005 2.45953 R14 2.60090 -0.00000 0.00003 -0.00001 0.00002 2.60092 R15 2.19098 -0.00002 -0.00001 -0.00000 -0.00001 2.19096 R16 2.03606 0.00000 -0.00001 0.00001 -0.00000 2.03606 R17 2.03571 -0.00001 -0.00000 -0.00001 -0.00001 2.03570 R18 2.92503 -0.00001 -0.00002 -0.00004 -0.00005 2.92498 R19 2.05279 0.00001 0.00002 0.00001 0.00002 2.05281 R20 2.05480 0.00000 -0.00000 -0.00000 -0.00000 2.05480 R21 2.94857 -0.00002 -0.00003 -0.00007 -0.00009 2.94848 R22 2.86641 0.00001 -0.00010 0.00007 -0.00003 2.86638 R23 2.88944 0.00000 -0.00005 0.00003 -0.00001 2.88942 R24 2.83383 0.00002 -0.00002 0.00005 0.00004 2.83387 R25 2.05905 0.00000 0.00001 0.00001 0.00002 2.05907 R26 2.05669 0.00000 -0.00001 0.00001 -0.00000 2.05669 R27 2.05671 -0.00000 0.00004 -0.00003 0.00001 2.05671 R28 2.05699 0.00000 -0.00001 0.00002 0.00001 2.05699 R29 2.58397 0.00000 0.00001 0.00000 0.00001 2.58398 R30 2.03355 0.00000 -0.00001 0.00001 -0.00000 2.03355 R31 2.77040 -0.00001 0.00000 -0.00001 -0.00001 2.77040 R32 2.69667 0.00000 0.00004 -0.00002 0.00002 2.69669 R33 2.64349 0.00001 -0.00002 0.00003 0.00001 2.64350 R34 2.64234 0.00001 -0.00006 0.00006 -0.00000 2.64234 R35 2.60992 -0.00002 0.00002 -0.00004 -0.00002 2.60989 R36 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64319 0.00001 -0.00006 0.00005 -0.00000 2.64319 R38 2.04118 0.00000 -0.00001 0.00001 0.00001 2.04118 R39 2.64087 0.00000 -0.00004 0.00003 -0.00001 2.64086 R40 2.61222 -0.00001 0.00004 -0.00004 -0.00000 2.61222 R41 2.04141 0.00001 -0.00002 0.00002 0.00001 2.04142 R42 2.04026 0.00000 -0.00000 -0.00000 -0.00001 2.04025 R43 2.62876 -0.00000 -0.00002 0.00002 -0.00000 2.62875 R44 2.62669 0.00001 0.00003 -0.00003 0.00000 2.62670 R45 2.61239 0.00001 -0.00005 0.00005 -0.00001 2.61239 R46 2.03738 -0.00001 0.00001 -0.00003 -0.00001 2.03737 R47 2.61189 -0.00001 -0.00002 0.00000 -0.00002 2.61187 R48 2.62289 0.00001 0.00000 0.00001 0.00002 2.62291 R49 2.04020 -0.00000 -0.00001 0.00000 -0.00001 2.04019 R50 2.60861 -0.00001 0.00002 -0.00002 0.00000 2.60861 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 0.00000 -0.00001 0.00001 -0.00000 1.56208 A2 1.85451 -0.00001 -0.00004 -0.00005 -0.00009 1.85443 A3 1.91576 -0.00000 0.00005 -0.00004 0.00002 1.91578 A4 2.12737 -0.00001 -0.00012 0.00006 -0.00006 2.12731 A5 2.23741 0.00001 0.00005 -0.00002 0.00004 2.23745 A6 1.78479 -0.00000 -0.00009 0.00005 -0.00004 1.78475 A7 1.78530 0.00001 -0.00008 0.00006 -0.00002 1.78527 A8 1.95802 0.00001 0.00005 -0.00002 0.00003 1.95805 A9 2.01153 0.00000 0.00010 -0.00006 0.00004 2.01157 A10 2.12124 -0.00000 -0.00002 0.00002 -0.00000 2.12124 A11 2.15039 -0.00000 -0.00008 0.00004 -0.00004 2.15035 A12 1.92736 0.00000 0.00002 -0.00001 0.00001 1.92737 A13 2.13881 0.00001 -0.00001 0.00006 0.00005 2.13887 A14 2.21693 -0.00001 -0.00001 -0.00005 -0.00006 2.21687 A15 1.97141 0.00000 0.00002 -0.00004 -0.00002 1.97139 A16 1.87807 0.00000 -0.00001 -0.00002 -0.00003 1.87805 A17 1.88554 -0.00000 -0.00011 0.00009 -0.00003 1.88551 A18 1.93270 0.00000 0.00010 -0.00006 0.00004 1.93274 A19 1.89605 -0.00001 -0.00004 0.00001 -0.00003 1.89602 A20 1.89840 0.00000 0.00003 0.00002 0.00006 1.89846 A21 1.91365 -0.00000 -0.00007 0.00006 -0.00001 1.91364 A22 1.92781 -0.00000 -0.00013 0.00009 -0.00004 1.92777 A23 1.86741 -0.00000 -0.00019 0.00022 0.00003 1.86744 A24 1.90083 -0.00001 0.00010 -0.00013 -0.00003 1.90080 A25 1.93952 0.00000 0.00013 -0.00013 0.00000 1.93952 A26 1.91469 0.00001 0.00014 -0.00010 0.00004 1.91473 A27 1.94183 -0.00001 0.00006 -0.00005 0.00001 1.94184 A28 1.91627 0.00001 0.00001 0.00011 0.00012 1.91639 A29 1.87955 0.00000 0.00001 -0.00001 -0.00000 1.87955 A30 1.91630 -0.00001 -0.00005 -0.00003 -0.00008 1.91622 A31 1.91168 0.00000 0.00002 -0.00002 -0.00000 1.91168 A32 1.89736 -0.00000 -0.00006 0.00001 -0.00005 1.89732 A33 1.91851 -0.00001 0.00006 -0.00008 -0.00002 1.91850 A34 1.92616 0.00000 0.00000 -0.00000 -0.00000 1.92615 A35 1.92866 0.00001 -0.00005 0.00009 0.00004 1.92870 A36 1.89859 0.00000 -0.00000 0.00000 -0.00000 1.89859 A37 1.89717 -0.00000 0.00002 -0.00002 -0.00001 1.89717 A38 1.89411 -0.00000 -0.00002 0.00001 -0.00001 1.89411 A39 1.98588 -0.00000 -0.00002 0.00000 -0.00001 1.98587 A40 2.15106 0.00000 -0.00017 0.00005 -0.00012 2.15094 A41 2.14621 0.00000 0.00019 -0.00005 0.00013 2.14634 A42 1.92941 -0.00001 0.00005 -0.00003 0.00002 1.92943 A43 2.10531 0.00000 -0.00007 0.00001 -0.00005 2.10526 A44 2.24834 0.00000 0.00002 0.00002 0.00003 2.24837 A45 1.98934 0.00000 -0.00008 0.00004 -0.00004 1.98930 A46 2.08562 -0.00001 0.00005 -0.00004 0.00000 2.08563 A47 2.20820 0.00001 0.00003 0.00000 0.00003 2.20823 A48 2.11564 -0.00000 0.00005 -0.00004 0.00001 2.11564 A49 2.09193 0.00000 0.00004 0.00000 0.00004 2.09197 A50 2.07562 0.00000 -0.00008 0.00004 -0.00005 2.07557 A51 2.10832 -0.00000 0.00004 -0.00002 0.00002 2.10834 A52 2.09864 0.00000 0.00002 0.00003 0.00006 2.09870 A53 2.07615 -0.00000 -0.00006 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0.00004 3.08533 D60 3.09702 0.00000 0.00045 -0.00031 0.00015 3.09717 D61 -1.09203 -0.00000 0.00049 -0.00036 0.00013 -1.09190 D62 1.00305 0.00000 0.00043 -0.00029 0.00014 1.00320 D63 2.29749 0.00001 0.00089 0.00028 0.00117 2.29866 D64 -0.85352 0.00001 0.00068 0.00014 0.00082 -0.85270 D65 -1.84554 0.00001 0.00095 0.00026 0.00121 -1.84433 D66 1.28664 0.00000 0.00074 0.00012 0.00086 1.28750 D67 0.24546 0.00000 0.00091 0.00022 0.00113 0.24659 D68 -2.90555 0.00000 0.00069 0.00009 0.00078 -2.90477 D69 -0.01015 0.00000 0.00006 0.00013 0.00020 -0.00995 D70 3.13964 0.00000 -0.00012 0.00012 0.00000 3.13964 D71 3.11425 0.00000 0.00021 0.00010 0.00031 3.11455 D72 -0.01915 0.00000 0.00003 0.00009 0.00011 -0.01903 D73 2.94836 0.00000 0.00155 0.00013 0.00168 2.95004 D74 -0.19207 0.00000 0.00159 0.00010 0.00169 -0.19039 D75 -0.20184 0.00001 0.00174 0.00014 0.00188 -0.19996 D76 2.94091 0.00001 0.00178 0.00011 0.00189 2.94280 D77 3.13771 0.00000 0.00008 0.00002 0.00010 3.13781 D78 -0.01769 0.00000 0.00011 0.00006 0.00017 -0.01752 D79 -0.00503 0.00000 0.00005 0.00004 0.00009 -0.00494 D80 3.12275 0.00000 0.00007 0.00009 0.00016 3.12291 D81 -3.14043 -0.00000 -0.00006 -0.00003 -0.00009 -3.14052 D82 -0.00579 -0.00000 -0.00003 -0.00001 -0.00003 -0.00582 D83 0.00230 -0.00000 -0.00002 -0.00006 -0.00008 0.00221 D84 3.13694 0.00000 0.00001 -0.00004 -0.00003 3.13691 D85 0.00450 0.00000 -0.00004 -0.00000 -0.00004 0.00446 D86 3.13881 -0.00000 -0.00002 0.00002 -0.00000 3.13881 D87 -3.12346 0.00000 -0.00006 -0.00005 -0.00011 -3.12357 D88 0.01085 -0.00000 -0.00005 -0.00003 -0.00007 0.01078 D89 3.13788 -0.00000 -0.00001 0.00001 0.00000 3.13789 D90 -0.00120 -0.00000 0.00001 -0.00002 -0.00002 -0.00122 D91 0.00354 -0.00000 -0.00003 -0.00000 -0.00003 0.00351 D92 -3.13554 -0.00000 -0.00001 -0.00004 -0.00005 -3.13560 D93 -3.14058 0.00000 0.00004 -0.00003 0.00001 -3.14057 D94 0.00357 0.00000 -0.00000 -0.00002 -0.00002 0.00355 D95 -0.00149 0.00000 0.00002 0.00001 0.00003 -0.00147 D96 -3.14053 -0.00000 -0.00002 0.00002 0.00000 -3.14053 D97 0.00092 0.00000 -0.00001 0.00003 0.00002 0.00094 D98 -3.13368 -0.00000 -0.00004 0.00001 -0.00003 -3.13371 D99 3.13995 0.00000 0.00003 0.00002 0.00005 3.14000 D100 0.00535 -0.00000 -0.00000 -0.00000 -0.00001 0.00535 D101 3.13378 -0.00000 0.00002 -0.00003 -0.00000 3.13378 D102 -0.00912 -0.00000 0.00004 -0.00005 -0.00001 -0.00912 D103 -0.00149 -0.00000 -0.00007 0.00006 -0.00001 -0.00150 D104 3.13880 -0.00000 -0.00005 0.00004 -0.00002 3.13878 D105 0.02854 0.00000 -0.00002 0.00011 0.00009 0.02863 D106 -3.13391 -0.00000 0.00004 -0.00005 -0.00000 -3.13392 D107 -3.11949 0.00000 0.00007 0.00003 0.00010 -3.11939 D108 0.00124 -0.00000 0.00014 -0.00013 0.00001 0.00125 D109 3.14130 0.00000 -0.00001 0.00001 0.00000 3.14131 D110 -0.00134 0.00000 -0.00004 0.00006 0.00002 -0.00132 D111 0.00103 0.00000 -0.00002 0.00003 0.00001 0.00103 D112 3.14156 0.00000 -0.00006 0.00008 0.00002 3.14159 D113 -3.13824 -0.00000 0.00006 -0.00006 0.00000 -3.13824 D114 -0.00100 -0.00000 0.00000 0.00001 0.00001 -0.00098 D115 0.00441 -0.00000 0.00009 -0.00011 -0.00002 0.00439 D116 -3.14153 -0.00000 0.00004 -0.00004 -0.00001 -3.14154 D117 -0.00454 0.00000 -0.00003 0.00004 0.00001 -0.00453 D118 3.13423 -0.00000 -0.00006 0.00005 -0.00001 3.13422 D119 3.14145 -0.00000 0.00003 -0.00003 -0.00000 3.14145 D120 -0.00296 -0.00000 -0.00001 -0.00002 -0.00002 -0.00299 D121 3.12275 -0.00000 -0.00002 -0.00007 -0.00010 3.12265 D122 0.00183 0.00000 -0.00009 0.00009 -0.00000 0.00183 D123 -0.01608 -0.00000 0.00001 -0.00009 -0.00008 -0.01616 D124 -3.13700 0.00000 -0.00006 0.00007 0.00001 -3.13698 Item Value Threshold Converged? Maximum Force 0.000020 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.010602 0.000006 NO RMS Displacement 0.001708 0.000004 NO Predicted change in Energy=-6.409768D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901870 8.104677 6.707273 2 9 0 -1.698545 11.030074 3.033107 3 9 0 2.321565 9.170558 -0.074139 4 8 0 1.177552 8.315709 4.492438 5 7 0 1.079134 11.286964 4.980852 6 7 0 2.364741 11.070981 5.326517 7 7 0 2.158215 13.025232 4.211889 8 7 0 -0.480422 7.325921 6.511636 9 7 0 3.576539 4.013568 12.028225 10 6 0 2.967681 12.140655 4.845045 11 6 0 0.976950 12.448340 4.315072 12 6 0 0.046483 10.313933 5.240662 13 6 0 0.063550 9.133681 4.239413 14 6 0 -1.257869 8.318908 4.395721 15 6 0 -1.261649 7.089071 3.487218 16 6 0 -1.427603 7.895426 5.824257 17 6 0 -2.169888 7.376422 8.072688 18 6 0 -0.876927 7.028277 7.795585 19 6 0 2.820325 4.523978 11.312789 20 6 0 0.069196 6.385387 8.712532 21 6 0 -0.208760 6.271697 10.078799 22 6 0 0.686822 5.660388 10.934170 23 6 0 1.889580 5.152468 10.432381 24 6 0 2.180636 5.263249 9.070039 25 6 0 1.275134 5.874307 8.222982 26 6 0 0.192765 9.629671 2.811812 27 6 0 1.221609 9.172046 1.995016 28 6 0 1.317865 9.628387 0.693647 29 6 0 0.423848 10.533410 0.153288 30 6 0 -0.604763 10.999957 0.960002 31 6 0 -0.698272 10.542029 2.258890 32 1 0 4.028264 12.290293 4.961837 33 1 0 0.037332 12.823737 3.945404 34 1 0 0.992235 7.854392 5.328356 35 1 0 -2.085036 8.974423 4.124881 36 1 0 -2.726540 7.234484 8.982631 37 1 0 -1.126420 6.674514 10.482940 38 1 0 0.465353 5.579171 11.988244 39 1 0 3.109431 4.869731 8.683426 40 1 0 1.493907 5.954886 7.168800 41 1 0 1.938248 8.465487 2.381749 42 1 0 0.534261 10.864853 -0.868251 43 1 0 -1.329600 11.712847 0.596097 44 1 0 -0.908079 10.831482 5.208949 45 1 0 0.198528 9.921292 6.243185 46 1 0 -0.411416 6.451658 3.722416 47 1 0 -2.177301 6.517659 3.627244 48 1 0 -1.196147 7.386734 2.442243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848241 0.000000 3 F 8.626002 5.410551 0.000000 4 O 4.646688 4.215372 4.784679 0.000000 5 N 5.381066 3.402236 5.619230 3.012738 0.000000 6 N 6.200213 4.666016 5.725431 3.113942 1.348673 7 N 7.486205 4.499420 5.766735 4.818715 2.185703 8 N 2.551107 5.225394 7.390956 2.793871 4.523867 9 N 9.328423 12.568613 13.215019 9.002869 10.430953 10 C 7.362652 5.127396 5.782501 4.237819 2.076979 11 C 6.295655 3.288342 5.640657 4.141296 1.342571 12 C 3.965419 2.903667 5.893251 2.414965 1.442448 13 C 3.992856 2.855952 4.868955 1.405027 2.493545 14 C 2.844628 3.066160 5.789413 2.437342 3.822737 15 C 3.753737 3.991065 5.463997 2.909434 5.033141 16 C 1.731175 4.205943 7.104456 2.955878 4.300883 17 C 1.711874 6.242493 9.474326 4.990572 5.950457 18 C 2.538396 6.274602 8.760837 4.097457 5.466746 19 C 8.171639 11.458735 12.308598 7.974529 9.426725 20 C 3.975456 7.546781 9.488726 4.771142 6.242665 21 C 4.688266 8.631535 10.857628 6.107969 7.266405 22 C 6.059696 9.846335 11.669470 6.984803 8.200869 23 C 6.749071 10.107926 11.256936 6.767275 8.246698 24 C 6.283967 9.205915 9.944994 5.592685 7.363416 25 C 4.971850 7.896804 8.989021 4.459477 6.312423 26 C 5.203555 2.363716 3.615423 2.349639 2.870019 27 C 6.351986 3.613475 2.343354 2.640524 3.661747 28 C 7.502770 4.066514 1.344067 4.021644 4.603043 29 C 7.740405 3.611729 2.347428 4.930972 4.929769 30 C 6.833043 2.344148 3.602713 4.781206 4.368652 31 C 5.530338 1.355782 4.055043 3.669326 3.335144 32 H 8.282070 6.172884 6.164951 4.913675 3.115188 33 H 6.207765 2.657590 5.892382 4.682057 2.125835 34 H 4.138612 4.753254 5.717199 0.972582 3.451211 35 H 2.844719 2.359459 6.090021 3.348653 4.011547 36 H 2.442382 7.131628 10.547835 6.047547 6.849816 37 H 4.410584 8.648598 11.382914 6.624796 7.510801 38 H 6.753149 10.704638 12.721818 8.011428 9.058651 39 H 7.106743 9.643266 9.788400 5.759454 7.681929 40 H 4.915024 7.283766 7.967793 3.582804 5.778426 41 H 6.501314 4.497515 2.583687 2.248577 3.931177 42 H 8.764367 4.498146 2.587606 5.970673 5.889574 43 H 7.268934 2.557600 4.499273 5.745244 5.020902 44 H 3.695354 2.323481 6.410951 3.345499 2.051465 45 H 3.623249 3.890101 6.706673 2.569338 2.057671 46 H 4.224240 4.805595 5.410677 2.567574 5.213980 47 H 3.539804 4.576472 6.401398 3.903406 5.931517 48 H 4.649238 3.724977 4.678515 3.271198 5.180081 6 7 8 9 10 6 N 0.000000 7 N 2.259236 0.000000 8 N 4.850251 6.688302 0.000000 9 N 9.807570 12.013195 7.606798 0.000000 10 C 1.318922 1.355950 6.152122 10.863624 0.000000 11 C 2.201386 1.318650 5.760902 11.721602 2.082919 12 C 2.440249 3.587328 3.289562 9.910949 3.467971 13 C 3.198501 4.419564 2.954132 9.961036 4.224057 14 C 4.643662 5.818325 2.463238 10.008125 5.715148 15 C 5.691163 6.889022 3.132653 10.286670 6.726769 16 C 4.971295 6.463183 1.301528 8.865634 6.188647 17 C 6.461740 8.096129 2.300811 7.744448 7.714286 18 C 5.740049 7.616983 1.376348 6.843762 7.044367 19 C 8.882919 11.096508 6.465051 1.159408 9.993357 20 C 6.220082 8.288988 2.455734 5.377806 7.515436 21 C 7.227740 9.253834 3.729590 4.819533 8.480957 22 C 7.970929 10.079434 4.867779 3.501348 9.180067 23 C 7.830991 10.037285 5.070804 2.586434 9.011958 24 C 6.912135 9.156992 4.228625 3.501587 8.109792 25 C 6.048320 8.246480 2.849187 4.820652 7.317260 26 C 3.621961 4.165699 4.410118 11.310739 4.259019 27 C 4.001451 4.542995 5.167682 11.524794 4.470355 28 C 4.963922 4.962134 6.510313 12.849143 5.125182 29 C 5.551428 5.068476 7.178738 13.909060 5.573770 30 C 5.281047 4.723405 6.658426 13.740396 5.399732 31 C 4.367171 4.259111 5.336352 12.503389 4.762670 32 H 2.094521 2.144678 6.882957 10.892294 1.077435 33 H 3.224354 2.147035 6.089301 12.469044 3.140526 34 H 3.497174 5.416973 1.961670 8.143635 4.744263 35 H 5.063596 5.867010 3.314957 10.914502 6.006132 36 H 7.348947 8.952853 3.340543 7.705760 8.579877 37 H 7.622718 9.510338 4.075893 5.620174 8.855858 38 H 8.840037 10.898683 5.825707 3.483129 10.016986 39 H 7.090762 9.349420 4.861747 3.484091 8.223114 40 H 5.506976 7.692491 2.491902 5.632059 6.770198 41 H 3.955017 4.918239 4.919811 10.749795 4.542513 42 H 6.462841 5.754328 8.247202 14.916925 6.339635 43 H 6.036309 5.192413 7.413489 14.630197 6.058317 44 H 3.283677 3.899849 3.764152 10.634767 4.107052 45 H 2.618119 4.195352 2.696106 8.931901 3.814260 46 H 5.623018 7.074918 2.923840 9.530715 6.711429 47 H 6.652099 7.841365 3.442732 10.485878 7.718288 48 H 5.879851 6.795296 4.132301 11.227102 6.760968 11 12 13 14 15 11 C 0.000000 12 C 2.505629 0.000000 13 C 3.439038 1.547832 0.000000 14 C 4.696076 2.528910 1.560268 0.000000 15 C 5.866722 3.896859 2.549976 1.529016 0.000000 16 C 5.365495 2.891832 2.503706 1.499621 2.477802 17 C 7.053128 4.643452 4.771813 3.903863 4.683376 18 C 6.702828 4.263315 4.238347 3.656490 4.325938 19 C 10.731336 8.836770 8.881543 8.881384 9.191397 20 C 7.544605 5.242888 5.249947 4.912683 5.437851 21 C 8.530965 6.309707 6.508727 6.130993 6.725000 22 C 9.485406 7.381162 7.567827 7.321261 7.829098 23 C 9.564732 7.549284 7.585334 7.508264 7.868670 24 C 8.699661 6.687911 6.541960 6.558171 6.808145 25 C 7.653664 5.487632 5.287748 5.200010 5.508029 26 C 3.289321 2.527633 1.516822 2.516189 3.004353 27 C 4.022017 3.635800 2.525845 3.555143 3.568195 28 C 4.602508 4.770926 3.793481 4.696222 4.572314 29 C 4.614469 5.106070 4.334221 5.072517 5.081285 30 C 3.981975 4.383925 3.831992 4.406670 4.702483 31 C 3.266233 3.081826 2.546819 3.133922 3.707978 32 H 3.123107 4.454023 5.119086 6.635931 7.563754 33 H 1.077247 2.824338 3.701842 4.708908 5.897768 34 H 4.704395 2.636566 1.919592 2.479627 3.009236 35 H 4.634655 2.753657 2.157522 1.089615 2.153864 36 H 7.917464 5.583458 5.821483 4.936873 5.689167 37 H 8.706539 6.488648 6.815068 6.306785 7.009299 38 H 10.311390 8.253683 8.534657 8.253608 8.805100 39 H 9.003627 7.132574 6.870802 7.025279 7.143696 40 H 7.111677 4.981370 4.553237 4.566271 4.736403 41 H 4.530447 3.894729 2.722480 3.780573 3.654575 42 H 5.437853 6.153069 5.413572 6.115797 6.037543 43 H 4.437556 5.042078 4.676186 5.095205 5.453669 44 H 2.639428 1.086302 2.183252 2.663968 4.134611 45 H 3.272542 1.087353 2.157232 2.846374 4.212950 46 H 6.183768 4.175154 2.772387 2.157879 1.088352 47 H 6.752435 4.686153 3.498534 2.163426 1.088365 48 H 5.818049 4.236009 2.805081 2.165371 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424004 0.000000 18 C 2.222909 1.367383 0.000000 19 C 7.715927 6.598250 5.684356 0.000000 20 C 3.586468 2.530819 1.466032 4.218399 0.000000 21 C 4.714149 3.015115 2.496383 3.708451 1.398882 22 C 5.964679 4.392452 3.763927 2.446756 2.417180 23 C 6.305737 5.195517 4.257337 1.427026 2.791374 24 C 5.521127 4.938346 3.753432 2.446559 2.417681 25 C 4.140482 3.761265 2.479049 3.709165 1.398266 26 C 3.835104 6.191614 5.722717 10.258596 6.734920 27 C 4.828164 7.187810 6.530406 10.534767 7.363324 28 C 6.071566 8.466760 7.874974 11.877649 8.739493 29 C 6.522785 8.911282 8.507801 12.899257 9.518011 30 C 5.828907 8.134490 7.910342 12.682654 9.047110 31 C 4.499809 6.781370 6.559982 11.426747 7.714673 32 H 7.058690 8.499447 7.731742 10.104917 8.038025 33 H 5.473972 7.181889 7.017629 11.441564 8.011171 34 H 2.470469 4.214123 3.203662 7.088512 3.802975 35 H 2.117625 4.259811 4.326786 9.774203 5.691253 36 H 3.478420 1.076106 2.207412 6.598802 2.934290 37 H 4.825418 2.718605 2.721997 4.570585 2.155791 38 H 6.851500 5.050364 4.634653 2.667502 3.396647 39 H 6.157463 5.876028 4.619376 2.667710 3.397218 40 H 3.756156 4.032514 2.676917 4.580341 2.144350 41 H 4.848174 7.102791 6.269004 9.801889 6.920909 42 H 7.579979 9.971057 9.579813 13.921585 10.586468 43 H 6.474255 8.683899 8.601322 13.555412 9.808924 44 H 3.044493 4.661610 4.599568 9.536376 5.744382 45 H 2.631337 3.928466 3.454864 7.855298 4.314745 46 H 2.744966 4.782497 4.140036 8.471945 5.013645 47 H 2.699473 4.527638 4.396223 9.381824 5.560971 48 H 3.427879 5.714034 5.374817 10.149581 6.474589 21 22 23 24 25 21 C 0.000000 22 C 1.381096 0.000000 23 C 2.404314 1.398715 0.000000 24 C 2.782765 2.421608 1.397484 0.000000 25 C 2.409132 2.782519 2.404171 1.382328 0.000000 26 C 8.015380 9.053839 8.999867 7.885600 6.674957 27 C 8.706637 9.619055 9.369756 8.139679 7.047376 28 C 10.083602 11.000525 10.733297 9.484870 8.413432 29 C 10.820266 11.833973 11.694557 10.505682 9.356917 30 C 10.279383 11.386976 11.407929 10.317023 9.086098 31 C 8.923359 10.050343 10.126713 9.085449 7.826389 32 H 8.964327 9.528359 9.243882 8.346879 7.705820 33 H 8.978213 10.028871 10.215677 9.381717 8.253751 34 H 5.149177 6.027610 5.844372 4.703882 3.518470 35 H 6.802520 8.064270 8.377916 7.511548 6.139699 36 H 2.909941 4.235248 5.267365 5.289025 4.294246 37 H 1.080597 2.126007 3.378674 3.863234 3.393406 38 H 2.140094 1.080147 2.152025 3.399695 3.862648 39 H 3.863026 3.400004 2.151005 1.080272 2.141454 40 H 3.386375 3.862140 3.383991 2.136508 1.079655 41 H 8.286552 9.087275 8.705811 7.419320 6.424480 42 H 11.894834 12.899879 12.734697 11.526410 10.397354 43 H 10.990179 12.148003 12.253742 11.212795 9.952014 44 H 6.707915 7.877949 8.207457 7.446704 6.198742 45 H 5.310119 6.356027 6.568920 5.798036 4.632145 46 H 6.362158 7.337685 7.211526 6.060373 4.840752 47 H 6.749683 7.894890 8.044449 7.084432 5.783945 48 H 7.780438 8.867844 8.851890 7.735601 6.466190 26 27 28 29 30 26 C 0.000000 27 C 1.391077 0.000000 28 C 2.398432 1.382416 0.000000 29 C 2.817427 2.425221 1.382144 0.000000 30 C 2.437813 2.783549 2.376688 1.387982 0.000000 31 C 1.389988 2.373273 2.711003 2.385956 1.380417 32 H 5.139316 5.138366 5.713970 6.261038 6.256563 33 H 3.392823 4.305969 4.735394 4.446925 3.556836 34 H 3.181786 3.591655 4.973291 5.855044 5.614935 35 H 2.709590 3.938182 4.876553 4.949595 4.038620 36 H 7.234519 8.256439 9.528654 9.938066 9.112810 37 H 8.325828 9.154002 10.513332 11.135354 10.472246 38 H 10.034329 10.646374 12.028751 12.830136 12.334998 39 H 8.101841 8.173654 9.470538 10.585503 10.536896 40 H 5.846397 6.098550 7.446691 8.445432 8.270812 41 H 2.141726 1.078128 2.141705 3.396432 3.861581 42 H 3.896814 3.396519 2.140656 1.079624 2.158272 43 H 3.400972 3.862811 3.370988 2.159104 1.079828 44 H 2.898703 4.197459 5.175927 5.236658 4.263090 45 H 3.443748 4.433396 5.668869 6.124729 5.451680 46 H 3.360654 3.612643 4.717570 5.486077 5.324973 47 H 3.995842 4.611130 5.522572 5.912749 5.447756 48 H 2.663911 3.038568 3.795110 4.214887 3.949956 31 32 33 34 35 31 C 0.000000 32 H 5.718610 0.000000 33 H 2.931149 4.152738 0.000000 34 H 4.416201 5.387859 5.245835 0.000000 35 H 2.804001 7.004850 4.399304 3.488899 0.000000 36 H 7.762887 9.346409 8.015759 5.250457 5.199678 37 H 9.098131 9.412242 9.050228 5.696538 6.828868 38 H 10.983820 10.349100 10.833014 7.057502 8.936705 39 H 9.378072 8.352198 9.754632 4.964596 8.038116 40 H 7.067867 7.171543 7.726124 2.692031 5.584969 41 H 3.358327 5.064994 5.005282 3.154501 4.414107 42 H 3.376739 6.944773 5.220675 6.904387 5.946916 43 H 2.129383 6.935404 3.784236 6.532448 4.530118 44 H 2.971641 5.153317 2.541540 3.533910 2.451347 45 H 4.130880 4.681975 3.705397 2.395612 3.255524 46 H 4.353772 7.438855 6.391751 2.552830 3.054067 47 H 4.500608 8.579829 6.691221 3.837525 2.508355 48 H 3.199591 7.595243 5.774250 3.652036 2.478336 36 37 38 39 40 36 H 0.000000 37 H 2.263819 0.000000 38 H 4.686358 2.449379 0.000000 39 H 6.303978 4.943473 4.291420 0.000000 40 H 4.768598 4.285732 4.942279 2.466084 0.000000 41 H 8.176018 8.844720 10.138293 7.349304 5.423690 42 H 10.993283 12.213367 13.900815 11.567520 9.466937 43 H 9.609430 11.098457 13.062345 11.486432 9.182959 44 H 5.521401 6.718857 8.685155 7.984664 5.778559 45 H 4.824886 5.502052 7.206311 6.320317 4.274008 46 H 5.800213 6.801880 8.357863 6.285736 3.969206 47 H 5.430992 6.937545 8.818770 7.498678 5.131968 48 H 6.718776 8.072479 9.856672 7.989097 5.623781 41 42 43 44 45 41 H 0.000000 42 H 4.276755 0.000000 43 H 4.940924 2.517416 0.000000 44 H 4.657529 6.246105 4.715177 0.000000 45 H 4.478469 7.181612 6.118370 1.767108 0.000000 46 H 3.372509 6.437765 6.188461 4.651808 4.331820 47 H 4.720491 6.816167 6.074243 4.766738 4.906366 48 H 3.315388 5.104018 4.705457 4.427633 4.776637 46 47 48 46 H 0.000000 47 H 1.769679 0.000000 48 H 1.768901 1.766969 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389353 0.0704084 0.0657457 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6657126956 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6258601709 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= -0.000330 -0.000570 0.000686 Rot= 1.000000 0.000022 -0.000010 0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1116. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 2683 2666. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1116. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 1999 89. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965855 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 0.000001313 0.000007712 0.000003407 2 9 -0.000003646 0.000014183 -0.000003913 3 9 -0.000011963 0.000001328 0.000004193 4 8 0.000006979 0.000005126 -0.000015470 5 7 -0.000007045 -0.000032221 0.000005331 6 7 0.000004266 0.000006132 -0.000003290 7 7 0.000000567 -0.000022203 0.000007266 8 7 0.000000689 0.000003981 0.000002266 9 7 -0.000006751 -0.000010713 -0.000004130 10 6 0.000018434 0.000014444 -0.000004646 11 6 0.000004945 0.000001404 -0.000009836 12 6 0.000008025 0.000019845 0.000006946 13 6 -0.000010672 -0.000018188 0.000012974 14 6 0.000016516 0.000026967 0.000006891 15 6 -0.000021652 -0.000006404 -0.000004299 16 6 -0.000015531 -0.000008843 0.000005835 17 6 -0.000001947 -0.000006616 0.000003068 18 6 -0.000004211 0.000010808 -0.000000260 19 6 -0.000001187 0.000003184 -0.000005267 20 6 -0.000004207 0.000001432 -0.000002260 21 6 -0.000000007 -0.000001866 0.000012478 22 6 -0.000015708 0.000005487 -0.000002106 23 6 0.000003601 -0.000011476 0.000000384 24 6 -0.000008294 -0.000000855 -0.000010924 25 6 0.000010023 -0.000007745 -0.000005803 26 6 0.000010953 -0.000001041 -0.000002502 27 6 -0.000003050 -0.000005765 0.000011605 28 6 0.000008469 -0.000000728 -0.000022872 29 6 0.000003564 -0.000001581 0.000004264 30 6 -0.000004495 0.000004586 0.000011672 31 6 0.000002051 0.000004431 -0.000017595 32 1 0.000008277 -0.000008693 -0.000001004 33 1 0.000010308 0.000009443 0.000005713 34 1 -0.000006492 0.000001913 -0.000000535 35 1 0.000002834 0.000000248 0.000004016 36 1 -0.000000121 0.000005764 0.000003881 37 1 0.000000529 0.000000133 0.000000977 38 1 -0.000002429 -0.000001610 0.000001610 39 1 -0.000001235 -0.000006793 -0.000005365 40 1 -0.000000642 -0.000004971 0.000000764 41 1 -0.000003622 -0.000000856 0.000003863 42 1 0.000001171 0.000000739 -0.000000046 43 1 0.000002227 0.000004276 0.000001488 44 1 0.000007971 -0.000003738 0.000002068 45 1 0.000002835 -0.000001131 -0.000000891 46 1 0.000001095 0.000003790 0.000001759 47 1 0.000001440 0.000006350 0.000001447 48 1 -0.000004176 0.000000334 -0.000003151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032221 RMS 0.000008318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036011 RMS 0.000005624 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= -6.31D-08 DEPred=-6.41D-08 R= 9.84D-01 Trust test= 9.84D-01 RLast= 4.64D-03 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00213 0.00315 0.00388 0.00495 0.00788 Eigenvalues --- 0.01079 0.01221 0.01360 0.01678 0.01757 Eigenvalues --- 0.01843 0.01884 0.01934 0.02119 0.02122 Eigenvalues --- 0.02183 0.02192 0.02224 0.02227 0.02235 Eigenvalues --- 0.02246 0.02256 0.02261 0.02269 0.02281 Eigenvalues --- 0.02298 0.02303 0.02317 0.02318 0.02331 Eigenvalues --- 0.02394 0.02506 0.02563 0.02698 0.03654 Eigenvalues --- 0.03899 0.04560 0.04962 0.05250 0.05469 Eigenvalues --- 0.05640 0.05696 0.05851 0.05965 0.06930 Eigenvalues --- 0.07323 0.07917 0.08181 0.09650 0.12730 Eigenvalues --- 0.15627 0.15840 0.15934 0.15965 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16007 Eigenvalues --- 0.16023 0.16092 0.16172 0.16257 0.16846 Eigenvalues --- 0.18983 0.19628 0.21155 0.22017 0.22367 Eigenvalues --- 0.22519 0.22958 0.23448 0.23573 0.23856 Eigenvalues --- 0.24052 0.24337 0.24604 0.24990 0.25018 Eigenvalues --- 0.25069 0.25255 0.25680 0.25866 0.26445 Eigenvalues --- 0.29676 0.29696 0.30246 0.30960 0.31252 Eigenvalues --- 0.33421 0.33882 0.34675 0.34979 0.35032 Eigenvalues --- 0.35104 0.35182 0.35299 0.35829 0.35932 Eigenvalues --- 0.35950 0.35994 0.36013 0.36032 0.36080 Eigenvalues --- 0.36286 0.36406 0.36488 0.36570 0.37204 Eigenvalues --- 0.39019 0.40636 0.41322 0.42161 0.42921 Eigenvalues --- 0.43496 0.43992 0.45704 0.46100 0.46713 Eigenvalues --- 0.47282 0.47518 0.47725 0.47877 0.48405 Eigenvalues --- 0.48817 0.49576 0.50107 0.50725 0.53135 Eigenvalues --- 0.53385 0.53777 0.54569 0.56776 0.60296 Eigenvalues --- 0.64329 0.66849 1.28532 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-4.41681550D-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: 1.18636 0.07424 -0.37769 0.17945 -0.06236 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00061052 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27145 0.00000 0.00002 0.00000 0.00002 3.27147 R2 3.23497 0.00000 -0.00001 0.00001 -0.00000 3.23497 R3 2.56206 0.00001 -0.00001 0.00001 0.00000 2.56206 R4 2.53992 -0.00001 0.00002 -0.00002 -0.00000 2.53992 R5 2.65512 -0.00001 0.00004 -0.00002 0.00002 2.65514 R6 1.83791 -0.00000 -0.00000 -0.00000 -0.00001 1.83791 R7 2.54862 0.00001 0.00001 0.00001 0.00002 2.54864 R8 2.53709 0.00001 -0.00002 0.00002 0.00000 2.53710 R9 2.72583 -0.00001 0.00002 -0.00002 -0.00001 2.72583 R10 2.49240 0.00001 -0.00000 0.00001 0.00001 2.49241 R11 2.56237 -0.00001 -0.00000 -0.00002 -0.00002 2.56236 R12 2.49189 -0.00001 0.00001 -0.00001 -0.00000 2.49189 R13 2.45953 -0.00000 -0.00002 0.00000 -0.00002 2.45952 R14 2.60092 -0.00000 0.00001 -0.00001 0.00000 2.60092 R15 2.19096 -0.00000 -0.00000 0.00000 -0.00000 2.19096 R16 2.03606 0.00000 -0.00000 0.00000 0.00000 2.03606 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92498 0.00000 -0.00002 0.00004 0.00001 2.92499 R19 2.05281 -0.00001 0.00001 -0.00002 -0.00001 2.05281 R20 2.05480 -0.00000 -0.00000 -0.00000 -0.00000 2.05480 R21 2.94848 -0.00000 -0.00004 -0.00001 -0.00005 2.94843 R22 2.86638 0.00002 -0.00002 0.00005 0.00003 2.86641 R23 2.88942 0.00001 -0.00001 0.00004 0.00004 2.88946 R24 2.83387 0.00001 0.00001 0.00002 0.00003 2.83390 R25 2.05907 -0.00001 0.00001 -0.00002 -0.00000 2.05907 R26 2.05669 0.00000 -0.00000 0.00001 0.00001 2.05670 R27 2.05671 -0.00001 0.00001 -0.00002 -0.00001 2.05670 R28 2.05699 0.00000 -0.00000 0.00001 0.00001 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 0.00000 2.58398 R30 2.03355 0.00000 -0.00000 0.00000 0.00000 2.03355 R31 2.77040 0.00000 -0.00000 0.00000 0.00000 2.77040 R32 2.69669 -0.00001 0.00001 -0.00002 -0.00001 2.69668 R33 2.64350 0.00001 -0.00000 0.00002 0.00001 2.64352 R34 2.64234 0.00001 -0.00001 0.00003 0.00002 2.64236 R35 2.60989 -0.00001 -0.00000 -0.00002 -0.00002 2.60988 R36 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64319 0.00001 -0.00001 0.00002 0.00001 2.64320 R38 2.04118 0.00000 -0.00000 0.00001 0.00001 2.04119 R39 2.64086 0.00001 -0.00001 0.00001 0.00001 2.64087 R40 2.61222 -0.00001 0.00000 -0.00002 -0.00001 2.61221 R41 2.04142 0.00000 -0.00000 0.00001 0.00001 2.04143 R42 2.04025 -0.00000 0.00000 -0.00001 -0.00001 2.04024 R43 2.62875 -0.00000 -0.00000 -0.00000 -0.00001 2.62875 R44 2.62670 0.00002 -0.00001 0.00003 0.00003 2.62672 R45 2.61239 0.00001 -0.00001 0.00002 0.00002 2.61240 R46 2.03737 -0.00000 -0.00000 0.00000 -0.00000 2.03736 R47 2.61187 -0.00000 -0.00000 -0.00001 -0.00001 2.61186 R48 2.62291 0.00000 0.00000 0.00000 0.00001 2.62291 R49 2.04019 0.00000 -0.00000 0.00000 -0.00000 2.04019 R50 2.60861 -0.00001 0.00000 -0.00002 -0.00001 2.60860 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 0.00000 -0.00001 0.00000 -0.00000 1.56207 A2 1.85443 -0.00001 -0.00001 -0.00006 -0.00007 1.85436 A3 1.91578 -0.00001 0.00001 -0.00003 -0.00002 1.91576 A4 2.12731 0.00001 -0.00003 0.00005 0.00002 2.12733 A5 2.23745 -0.00000 0.00001 -0.00001 0.00000 2.23745 A6 1.78475 0.00001 -0.00002 0.00004 0.00002 1.78477 A7 1.78527 0.00001 -0.00002 0.00004 0.00002 1.78530 A8 1.95805 0.00000 0.00001 -0.00001 0.00000 1.95806 A9 2.01157 -0.00001 0.00002 -0.00004 -0.00002 2.01155 A10 2.12124 0.00000 -0.00000 0.00000 0.00000 2.12124 A11 2.15035 0.00001 -0.00002 0.00004 0.00002 2.15037 A12 1.92737 -0.00000 0.00000 -0.00001 -0.00000 1.92737 A13 2.13887 0.00001 0.00000 0.00004 0.00004 2.13891 A14 2.21687 -0.00001 -0.00001 -0.00003 -0.00004 2.21683 A15 1.97139 -0.00000 -0.00001 0.00002 0.00002 1.97141 A16 1.87805 0.00000 -0.00002 0.00004 0.00002 1.87806 A17 1.88551 0.00000 -0.00001 -0.00000 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-0.00000 2.08996 A55 2.09985 -0.00000 -0.00000 -0.00000 -0.00000 2.09985 A56 2.09335 0.00000 -0.00001 0.00001 0.00001 2.09336 A57 2.09376 -0.00000 0.00001 -0.00001 0.00000 2.09376 A58 2.09499 -0.00000 0.00000 -0.00001 -0.00000 2.09498 A59 2.09444 0.00000 -0.00001 0.00002 0.00000 2.09444 A60 2.08976 -0.00000 0.00001 -0.00000 0.00000 2.08976 A61 2.09333 0.00000 -0.00000 0.00001 0.00001 2.09334 A62 2.10010 -0.00000 -0.00001 -0.00000 -0.00001 2.10009 A63 2.10829 -0.00000 0.00001 -0.00001 -0.00000 2.10829 A64 2.08212 0.00001 0.00001 0.00003 0.00003 2.08215 A65 2.09275 -0.00000 -0.00002 -0.00002 -0.00003 2.09272 A66 2.10373 -0.00003 0.00004 -0.00010 -0.00006 2.10367 A67 2.13461 0.00004 -0.00005 0.00012 0.00007 2.13468 A68 2.04483 -0.00001 0.00001 -0.00002 -0.00001 2.04482 A69 2.08938 0.00000 -0.00002 0.00002 0.00000 2.08938 A70 2.09046 -0.00001 0.00002 -0.00004 -0.00002 2.09045 A71 2.10334 0.00000 -0.00001 0.00002 0.00001 2.10336 A72 2.06838 0.00000 -0.00001 0.00001 0.00000 2.06838 A73 2.07458 0.00000 -0.00001 0.00001 -0.00000 2.07458 A74 2.14022 -0.00000 0.00002 -0.00002 0.00000 2.14022 A75 2.06261 0.00000 -0.00001 0.00001 -0.00000 2.06261 A76 2.09994 -0.00000 0.00001 -0.00001 -0.00000 2.09994 A77 2.12063 -0.00000 -0.00000 0.00000 0.00000 2.12063 A78 2.07782 0.00000 0.00000 0.00000 0.00000 2.07783 A79 2.12174 -0.00000 0.00000 -0.00000 -0.00000 2.12174 A80 2.08361 -0.00000 -0.00000 0.00000 -0.00000 2.08361 A81 2.07381 0.00002 -0.00002 0.00005 0.00003 2.07384 A82 2.05769 -0.00002 0.00002 -0.00005 -0.00003 2.05766 A83 2.15150 -0.00000 -0.00000 0.00000 0.00000 2.15150 A84 3.14148 -0.00000 -0.00005 -0.00007 -0.00012 3.14136 A85 3.14136 0.00001 0.00036 -0.00020 0.00016 3.14152 D1 0.00059 -0.00000 -0.00012 0.00004 -0.00008 0.00051 D2 3.13322 -0.00000 -0.00018 -0.00003 -0.00020 3.13302 D3 0.00526 0.00000 0.00011 -0.00003 0.00009 0.00535 D4 -3.12086 -0.00000 -0.00000 -0.00004 -0.00004 -3.12090 D5 1.24374 -0.00000 -0.00018 0.00001 -0.00017 1.24357 D6 -0.85105 0.00000 -0.00016 -0.00001 -0.00017 -0.85122 D7 -2.93430 0.00000 -0.00017 0.00002 -0.00015 -2.93445 D8 0.00646 -0.00000 0.00002 -0.00003 -0.00001 0.00645 D9 3.07601 0.00000 -0.00006 0.00006 -0.00000 3.07600 D10 -0.00820 0.00000 -0.00003 0.00005 0.00002 -0.00818 D11 -3.13748 0.00000 -0.00000 0.00015 0.00015 -3.13733 D12 -3.07194 -0.00000 0.00005 -0.00005 0.00001 -3.07193 D13 0.08197 0.00000 0.00008 0.00005 0.00013 0.08210 D14 -1.34792 0.00000 -0.00009 0.00006 -0.00002 -1.34794 D15 2.79664 0.00000 -0.00009 0.00003 -0.00005 2.79659 D16 0.74968 -0.00000 -0.00010 0.00004 -0.00006 0.74962 D17 1.70737 0.00000 -0.00018 0.00017 -0.00001 1.70736 D18 -0.43126 0.00000 -0.00018 0.00014 -0.00004 -0.43130 D19 -2.47822 0.00000 -0.00019 0.00014 -0.00005 -2.47826 D20 -0.00288 -0.00000 -0.00000 0.00000 0.00000 -0.00287 D21 3.13046 0.00000 -0.00002 0.00006 0.00004 3.13050 D22 -0.00180 0.00000 -0.00002 0.00002 0.00001 -0.00179 D23 -3.13499 -0.00000 0.00001 -0.00003 -0.00002 -3.13501 D24 0.00590 -0.00000 0.00003 -0.00004 -0.00002 0.00588 D25 3.13449 -0.00000 -0.00000 -0.00015 -0.00015 3.13434 D26 -0.00629 0.00000 0.00010 -0.00005 0.00005 -0.00624 D27 -3.13896 0.00000 0.00015 0.00002 0.00017 -3.13879 D28 0.01058 0.00000 -0.00001 0.00003 0.00002 0.01060 D29 -3.13840 0.00000 -0.00001 0.00000 -0.00001 -3.13841 D30 1.24988 -0.00000 0.00001 0.00006 0.00006 1.24995 D31 -2.92213 -0.00000 0.00000 0.00005 0.00005 -2.92208 D32 -0.81096 0.00001 -0.00003 0.00018 0.00015 -0.81081 D33 -2.92553 -0.00000 -0.00001 0.00011 0.00010 -2.92543 D34 -0.81436 -0.00000 -0.00002 0.00010 0.00009 -0.81427 D35 1.29681 0.00001 -0.00004 0.00023 0.00019 1.29700 D36 -0.84169 -0.00000 0.00003 0.00007 0.00009 -0.84160 D37 1.26948 -0.00000 0.00002 0.00006 0.00008 1.26956 D38 -2.90254 0.00001 -0.00001 0.00019 0.00018 -2.90236 D39 -0.98053 0.00001 -0.00005 0.00004 -0.00001 -0.98054 D40 1.14443 0.00000 -0.00003 0.00000 -0.00003 1.14440 D41 -3.07565 0.00000 -0.00005 0.00004 -0.00001 -3.07566 D42 -3.08303 0.00001 -0.00004 0.00007 0.00002 -3.08301 D43 -0.95807 0.00000 -0.00003 0.00003 0.00000 -0.95807 D44 1.10503 0.00000 -0.00004 0.00006 0.00002 1.10505 D45 1.07387 -0.00000 -0.00001 -0.00009 -0.00010 1.07377 D46 -3.08436 -0.00001 0.00000 -0.00012 -0.00012 -3.08448 D47 -1.02126 -0.00001 -0.00001 -0.00009 -0.00010 -1.02136 D48 0.08531 0.00000 -0.00002 0.00006 0.00004 0.08535 D49 -3.06292 0.00000 -0.00002 0.00003 0.00001 -3.06291 D50 2.17390 -0.00000 -0.00000 -0.00001 -0.00001 2.17389 D51 -0.97434 -0.00000 0.00000 -0.00004 -0.00004 -0.97437 D52 -2.00633 0.00000 -0.00003 0.00012 0.00009 -2.00624 D53 1.12862 0.00000 -0.00003 0.00009 0.00006 1.12868 D54 1.02118 0.00000 0.00010 -0.00029 -0.00019 1.02098 D55 3.11530 0.00000 0.00010 -0.00031 -0.00021 3.11509 D56 -1.07280 0.00000 0.00009 -0.00026 -0.00017 -1.07297 D57 -1.10388 -0.00001 0.00005 -0.00031 -0.00026 -1.10414 D58 0.99024 -0.00001 0.00005 -0.00033 -0.00028 0.98996 D59 3.08533 -0.00000 0.00004 -0.00028 -0.00024 3.08509 D60 3.09717 0.00000 0.00008 -0.00026 -0.00018 3.09699 D61 -1.09190 -0.00000 0.00008 -0.00028 -0.00020 -1.09209 D62 1.00320 0.00000 0.00008 -0.00023 -0.00016 1.00304 D63 2.29866 0.00001 0.00043 0.00023 0.00066 2.29932 D64 -0.85270 0.00001 0.00037 0.00016 0.00053 -0.85217 D65 -1.84433 0.00000 0.00047 0.00022 0.00068 -1.84364 D66 1.28750 0.00000 0.00041 0.00014 0.00055 1.28805 D67 0.24659 -0.00000 0.00044 0.00017 0.00061 0.24720 D68 -2.90477 -0.00000 0.00039 0.00009 0.00048 -2.90429 D69 -0.00995 -0.00000 -0.00008 0.00000 -0.00008 -0.01003 D70 3.13964 -0.00000 -0.00008 0.00003 -0.00005 3.13959 D71 3.11455 0.00000 0.00005 0.00002 0.00006 3.11462 D72 -0.01903 0.00000 0.00005 0.00005 0.00010 -0.01894 D73 2.95004 0.00000 0.00039 -0.00005 0.00034 2.95038 D74 -0.19039 0.00000 0.00038 -0.00007 0.00032 -0.19007 D75 -0.19996 -0.00000 0.00039 -0.00008 0.00031 -0.19965 D76 2.94280 -0.00000 0.00038 -0.00009 0.00029 2.94309 D77 3.13781 0.00000 0.00000 0.00000 0.00000 3.13781 D78 -0.01752 0.00000 0.00001 0.00001 0.00002 -0.01750 D79 -0.00494 0.00000 0.00001 0.00001 0.00003 -0.00492 D80 3.12291 0.00000 0.00002 0.00003 0.00005 3.12296 D81 -3.14052 -0.00000 0.00000 0.00000 0.00001 -3.14051 D82 -0.00582 -0.00000 0.00001 -0.00002 -0.00000 -0.00583 D83 0.00221 -0.00000 -0.00001 -0.00001 -0.00002 0.00220 D84 3.13691 -0.00000 0.00000 -0.00003 -0.00003 3.13688 D85 0.00446 -0.00000 -0.00001 -0.00001 -0.00002 0.00444 D86 3.13881 0.00000 -0.00000 0.00001 0.00000 3.13881 D87 -3.12357 -0.00000 -0.00001 -0.00002 -0.00004 -3.12361 D88 0.01078 -0.00000 -0.00001 -0.00001 -0.00002 0.01076 D89 3.13789 -0.00000 -0.00001 0.00002 0.00001 3.13790 D90 -0.00122 -0.00000 -0.00000 0.00000 -0.00000 -0.00122 D91 0.00351 -0.00000 -0.00001 0.00000 -0.00001 0.00350 D92 -3.13560 -0.00000 -0.00001 -0.00001 -0.00002 -3.13562 D93 -3.14057 0.00000 0.00001 -0.00002 -0.00001 -3.14057 D94 0.00355 0.00000 0.00000 -0.00001 -0.00001 0.00354 D95 -0.00147 0.00000 0.00001 -0.00000 0.00001 -0.00146 D96 -3.14053 0.00000 -0.00000 0.00001 0.00001 -3.14052 D97 0.00094 -0.00000 -0.00000 0.00001 0.00000 0.00094 D98 -3.13371 0.00000 -0.00001 0.00002 0.00001 -3.13370 D99 3.14000 0.00000 0.00001 -0.00001 0.00000 3.14000 D100 0.00535 0.00000 -0.00000 0.00001 0.00001 0.00536 D101 3.13378 -0.00000 -0.00000 -0.00002 -0.00002 3.13376 D102 -0.00912 -0.00000 -0.00000 -0.00003 -0.00003 -0.00916 D103 -0.00150 -0.00000 -0.00000 0.00001 0.00001 -0.00150 D104 3.13878 -0.00000 -0.00000 -0.00000 -0.00001 3.13877 D105 0.02863 0.00000 0.00001 0.00006 0.00007 0.02870 D106 -3.13392 -0.00000 0.00001 -0.00002 -0.00000 -3.13392 D107 -3.11939 0.00000 0.00001 0.00003 0.00004 -3.11935 D108 0.00125 -0.00000 0.00001 -0.00004 -0.00003 0.00121 D109 3.14131 0.00000 -0.00001 0.00002 0.00001 3.14132 D110 -0.00132 0.00000 -0.00001 0.00003 0.00002 -0.00130 D111 0.00103 0.00000 -0.00000 0.00003 0.00003 0.00106 D112 3.14159 0.00000 -0.00001 0.00004 0.00004 -3.14156 D113 -3.13824 -0.00000 0.00001 -0.00002 -0.00002 -3.13826 D114 -0.00098 -0.00000 0.00001 -0.00002 -0.00001 -0.00099 D115 0.00439 -0.00000 0.00001 -0.00003 -0.00002 0.00437 D116 -3.14154 -0.00000 0.00001 -0.00002 -0.00002 -3.14155 D117 -0.00453 -0.00000 0.00000 -0.00000 0.00000 -0.00453 D118 3.13422 0.00000 -0.00000 0.00000 0.00000 3.13422 D119 3.14145 -0.00000 0.00000 -0.00001 -0.00001 3.14144 D120 -0.00299 -0.00000 -0.00000 -0.00000 -0.00001 -0.00299 D121 3.12265 -0.00000 -0.00001 -0.00003 -0.00004 3.12261 D122 0.00183 0.00000 -0.00001 0.00004 0.00003 0.00186 D123 -0.01616 -0.00000 -0.00001 -0.00004 -0.00004 -0.01621 D124 -3.13698 0.00000 -0.00001 0.00003 0.00003 -3.13696 Item Value Threshold Converged? Maximum Force 0.000036 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.003536 0.000006 NO RMS Displacement 0.000611 0.000004 NO Predicted change in Energy=-2.152967D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902229 8.103951 6.707138 2 9 0 -1.698312 11.030616 3.033102 3 9 0 2.321213 9.170029 -0.074264 4 8 0 1.177373 8.315519 4.492203 5 7 0 1.079463 11.286781 4.980877 6 7 0 2.365120 11.070630 5.326287 7 7 0 2.158615 13.024992 4.211889 8 7 0 -0.480441 7.326183 6.511733 9 7 0 3.576677 4.014227 12.028512 10 6 0 2.968104 12.140280 4.844807 11 6 0 0.977297 12.448240 4.315237 12 6 0 0.046744 10.313850 5.240776 13 6 0 0.063455 9.133693 4.239398 14 6 0 -1.258039 8.319111 4.395812 15 6 0 -1.262133 7.089343 3.487186 16 6 0 -1.427733 7.895430 5.824310 17 6 0 -2.170209 7.375624 8.072494 18 6 0 -0.877046 7.028103 7.795552 19 6 0 2.820551 4.524587 11.312950 20 6 0 0.069180 6.385408 8.712531 21 6 0 -0.209179 6.270969 10.078662 22 6 0 0.686480 5.659862 10.934082 23 6 0 1.889727 5.152882 10.432492 24 6 0 2.181179 5.264398 9.070291 25 6 0 1.275602 5.875254 8.223179 26 6 0 0.192658 9.629703 2.811785 27 6 0 1.221356 9.171824 1.994953 28 6 0 1.317663 9.628118 0.693562 29 6 0 0.423853 10.533352 0.153231 30 6 0 -0.604620 11.000154 0.959981 31 6 0 -0.698200 10.542260 2.258869 32 1 0 4.028732 12.289767 4.961395 33 1 0 0.037659 12.823883 3.945873 34 1 0 0.992107 7.854309 5.328187 35 1 0 -2.085158 8.974759 4.125154 36 1 0 -2.726950 7.233307 8.982324 37 1 0 -1.127233 6.673021 10.482665 38 1 0 0.464689 5.578064 11.988047 39 1 0 3.110345 4.871602 8.683823 40 1 0 1.494710 5.956372 7.169112 41 1 0 1.937847 8.465117 2.381686 42 1 0 0.534310 10.864756 -0.868315 43 1 0 -1.329296 11.713220 0.596096 44 1 0 -0.907765 10.831507 5.209338 45 1 0 0.198968 9.921060 6.243211 46 1 0 -0.411833 6.451910 3.722109 47 1 0 -2.177744 6.517929 3.627432 48 1 0 -1.196913 7.387055 2.442204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849054 0.000000 3 F 8.626023 5.410553 0.000000 4 O 4.646918 4.215483 4.784473 0.000000 5 N 5.381844 3.402276 5.619345 3.012770 0.000000 6 N 6.201040 4.666025 5.725397 3.114013 1.348682 7 N 7.486992 4.499218 5.767000 4.818770 2.185701 8 N 2.551109 5.225601 7.390831 2.793857 4.523621 9 N 9.328402 12.568717 13.214980 9.002985 10.430498 10 C 7.363493 5.127287 5.782570 4.237905 2.077003 11 C 6.296408 3.288224 5.640967 4.141344 1.342573 12 C 3.966145 2.903929 5.893317 2.414955 1.442446 13 C 3.993168 2.856097 4.868929 1.405038 2.493562 14 C 2.844623 3.066444 5.789360 2.437322 3.822732 15 C 3.753324 3.991250 5.463840 2.909426 5.033157 16 C 1.731186 4.206358 7.104391 2.955937 4.301008 17 C 1.711873 6.243166 9.474303 4.990811 5.951101 18 C 2.538397 6.274992 8.760748 4.097584 5.466869 19 C 8.171631 11.458814 12.308458 7.974572 9.426229 20 C 3.975457 7.547046 9.488600 4.771225 6.242545 21 C 4.688231 8.632014 10.857686 6.108292 7.266799 22 C 6.059659 9.846712 11.669504 6.985077 8.201055 23 C 6.749067 10.108054 11.256801 6.767330 8.246293 24 C 6.283994 9.205834 9.944670 5.592482 7.362484 25 C 4.971895 7.896761 8.988683 4.459230 6.311546 26 C 5.203846 2.363749 3.615429 2.349584 2.870068 27 C 6.352085 3.613492 2.343363 2.640350 3.661819 28 C 7.502911 4.066516 1.344066 4.021476 4.603148 29 C 7.740704 3.611718 2.347420 4.930847 4.929873 30 C 6.833507 2.344125 3.602710 4.781146 4.368741 31 C 5.530840 1.355785 4.055044 3.669323 3.335225 32 H 8.282927 6.172748 6.164921 4.913759 3.115212 33 H 6.208484 2.657547 5.892943 4.682176 2.125858 34 H 4.138801 4.753388 5.717003 0.972579 3.451104 35 H 2.844741 2.359825 6.090103 3.348646 4.011550 36 H 2.442379 7.132384 10.547826 6.047819 6.850621 37 H 4.410530 8.649321 11.383127 6.625304 7.511721 38 H 6.753091 10.705136 12.721959 8.011820 9.059129 39 H 7.106786 9.642992 9.787916 5.759047 7.680547 40 H 4.915138 7.283538 7.967258 3.582195 5.777029 41 H 6.501254 4.497531 2.583711 2.248329 3.931209 42 H 8.764664 4.498129 2.587593 5.970536 5.889681 43 H 7.269510 2.557561 4.499268 5.745208 5.020983 44 H 3.696059 2.323923 6.411182 3.345486 2.051473 45 H 3.624160 3.890449 6.706598 2.569253 2.057657 46 H 4.223945 4.805654 5.410191 2.567424 5.213870 47 H 3.539058 4.576836 6.401313 3.903329 5.931539 48 H 4.648839 3.725064 4.678549 3.271357 5.180213 6 7 8 9 10 6 N 0.000000 7 N 2.259216 0.000000 8 N 4.850091 6.688073 0.000000 9 N 9.807167 12.012676 7.606847 0.000000 10 C 1.318925 1.355941 6.151962 10.863182 0.000000 11 C 2.201382 1.318649 5.760648 11.721091 2.082930 12 C 2.440266 3.587325 3.289287 9.910552 3.467994 13 C 3.198549 4.419577 2.954051 9.961022 4.224106 14 C 4.643698 5.818305 2.463267 10.008228 5.715175 15 C 5.691213 6.889023 3.132893 10.287112 6.726813 16 C 4.971485 6.463297 1.301520 8.865664 6.188826 17 C 6.462502 8.096811 2.300812 7.744403 7.715061 18 C 5.740290 7.617122 1.376350 6.843760 7.044603 19 C 8.882468 11.095951 6.465074 1.159407 9.992869 20 C 6.220072 8.288883 2.455739 5.377803 7.515424 21 C 7.228335 9.254312 3.729617 4.819492 8.481579 22 C 7.971299 10.079693 4.867803 3.501304 9.180463 23 C 7.830649 10.036848 5.070827 2.586430 9.011595 24 C 6.911131 9.155949 4.228641 3.501631 8.108743 25 C 6.047394 8.245539 2.849199 4.820677 7.316319 26 C 3.621959 4.165725 4.410088 11.310756 4.259023 27 C 4.001431 4.543145 5.167572 11.524785 4.470406 28 C 4.963884 4.962316 6.510237 12.849125 5.125207 29 C 5.551369 5.068567 7.178734 13.909048 5.573717 30 C 5.280999 4.723382 6.658486 13.740408 5.399640 31 C 4.367169 4.259065 5.336424 12.503429 4.762618 32 H 2.094527 2.144680 6.882830 10.891881 1.077437 33 H 3.224363 2.147012 6.089069 12.468510 3.140526 34 H 3.497127 5.416902 1.961656 8.143745 4.744236 35 H 5.063632 5.866986 3.314917 10.914501 6.006154 36 H 7.349887 8.953737 3.340546 7.705677 8.580855 37 H 7.623892 9.511413 4.075937 5.620107 8.857096 38 H 8.840756 10.899301 5.825737 3.483059 10.017766 39 H 7.089172 9.347821 4.861758 3.484179 8.221433 40 H 5.505384 7.690990 2.491938 5.632076 6.768604 41 H 3.954989 4.918419 4.919611 10.749765 4.542600 42 H 6.462766 5.754430 8.247201 14.916900 6.339565 43 H 6.036252 5.192324 7.413596 14.630216 6.058182 44 H 3.283692 3.899868 3.763792 10.634221 4.107083 45 H 2.618105 4.195340 2.695753 8.931366 3.814261 46 H 5.622939 7.074779 2.924220 9.531361 6.711333 47 H 6.652129 7.841395 3.442863 10.486184 7.718328 48 H 5.880029 6.795417 4.132565 11.227663 6.761140 11 12 13 14 15 11 C 0.000000 12 C 2.505628 0.000000 13 C 3.439053 1.547840 0.000000 14 C 4.696055 2.528914 1.560243 0.000000 15 C 5.866728 3.896881 2.549976 1.529035 0.000000 16 C 5.365590 2.891946 2.503774 1.499636 2.477771 17 C 7.053737 4.643994 4.772074 3.903871 4.683120 18 C 6.702915 4.263379 4.238429 3.656513 4.325975 19 C 10.730790 8.836338 8.881474 8.881447 9.191783 20 C 7.544455 5.242732 5.249954 4.912716 5.438028 21 C 8.531323 6.309954 6.508957 6.131050 6.725028 22 C 9.485555 7.381233 7.567989 7.321321 7.829226 23 C 9.564287 7.548913 7.585284 7.508325 7.869014 24 C 8.698704 6.687149 6.541691 6.558220 6.808663 25 C 7.652787 5.486889 5.287460 5.200049 5.508516 26 C 3.289405 2.527715 1.516838 2.516210 3.004332 27 C 4.022213 3.635836 2.525811 3.555087 3.568081 28 C 4.602768 4.771018 3.793474 4.696211 4.572205 29 C 4.614694 5.106222 4.334246 5.072585 5.081240 30 C 3.982105 4.384118 3.832046 4.406800 4.702503 31 C 3.266298 3.082026 2.546895 3.134061 3.708021 32 H 3.123121 4.454046 5.119131 6.635958 7.563792 33 H 1.077245 2.824380 3.701936 4.708955 5.897865 34 H 4.704306 2.636417 1.919552 2.479621 3.009328 35 H 4.634634 2.753685 2.157510 1.089613 2.153873 36 H 7.918249 5.584112 5.821785 4.936878 5.688845 37 H 8.707432 6.489319 6.815499 6.306862 7.009155 38 H 10.311842 8.253969 8.534931 8.253675 8.805142 39 H 9.002216 7.131500 6.870362 7.025321 7.144367 40 H 7.110322 4.980231 4.552701 4.566328 4.737129 41 H 4.530624 3.894673 2.722394 3.780438 3.654416 42 H 5.438095 6.153228 5.413596 6.115870 6.037495 43 H 4.437639 5.042299 4.676255 5.095380 5.453728 44 H 2.639451 1.086298 2.183260 2.663954 4.134631 45 H 3.272540 1.087351 2.157215 2.846400 4.212969 46 H 6.183645 4.175072 2.772264 2.157865 1.088357 47 H 6.752478 4.686176 3.498528 2.163451 1.088360 48 H 5.818165 4.236132 2.805205 2.165421 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222905 1.367384 0.000000 19 C 7.715936 6.598231 5.684356 0.000000 20 C 3.586466 2.530818 1.466032 4.218397 0.000000 21 C 4.714155 3.015064 2.496375 3.708447 1.398890 22 C 5.964683 4.392403 3.763917 2.446763 2.417182 23 C 6.305748 5.195503 4.257339 1.427023 2.791375 24 C 5.521138 4.938365 3.753445 2.446556 2.417684 25 C 4.140496 3.761307 2.479076 3.709158 1.398276 26 C 3.835189 6.191855 5.722807 10.258549 6.734946 27 C 4.828129 7.187875 6.530374 10.534672 7.363252 28 C 6.071572 8.466854 7.874966 11.877546 8.739436 29 C 6.522893 8.911516 8.507889 12.899177 9.518027 30 C 5.829110 8.134871 7.910527 12.682616 9.047205 31 C 4.500033 6.781787 6.560194 11.426740 7.714794 32 H 7.058883 8.500271 7.732025 10.104454 8.038067 33 H 5.474080 7.182423 7.017676 11.441007 8.010991 34 H 2.470517 4.214332 3.203784 7.088557 3.803057 35 H 2.117614 4.259807 4.326757 9.774171 5.691216 36 H 3.478423 1.076107 2.207416 6.598769 2.934291 37 H 4.825439 2.718525 2.721995 4.570573 2.155807 38 H 6.851504 5.050293 4.634639 2.667519 3.396651 39 H 6.157476 5.876062 4.619395 2.667717 3.397222 40 H 3.756210 4.032618 2.676987 4.580312 2.144376 41 H 4.848024 7.102705 6.268858 9.801756 6.920744 42 H 7.580089 9.971285 9.579897 13.921490 10.586478 43 H 6.474522 8.684377 8.601571 13.555392 9.809069 44 H 3.044520 4.662033 4.599492 9.535809 5.744090 45 H 2.631504 3.929188 3.454963 7.854736 4.314536 46 H 2.745005 4.782361 4.140212 8.472529 5.013991 47 H 2.699314 4.527060 4.396057 9.382087 5.560977 48 H 3.427880 5.713807 5.374895 10.150067 6.474819 21 22 23 24 25 21 C 0.000000 22 C 1.381087 0.000000 23 C 2.404312 1.398722 0.000000 24 C 2.782769 2.421618 1.397487 0.000000 25 C 2.409145 2.782527 2.404170 1.382322 0.000000 26 C 8.015613 9.054016 8.999841 7.885366 6.674716 27 C 8.706764 9.619148 9.369668 8.139389 7.047065 28 C 10.083739 11.000623 10.733207 9.484582 8.413138 29 C 10.820481 11.834130 11.694505 10.505429 9.356678 30 C 10.279684 11.387202 11.407928 10.316817 9.085917 31 C 8.923689 10.050596 10.126741 9.085270 7.826228 32 H 8.965056 9.528866 9.243559 8.345795 7.704865 33 H 8.978458 10.028920 10.215216 9.380840 8.252957 34 H 5.149472 6.027857 5.844429 4.703708 3.518239 35 H 6.802502 8.064244 8.377885 7.511510 6.139662 36 H 2.909850 4.235162 5.267339 5.289052 4.294302 37 H 1.080597 2.125988 3.378667 3.863238 3.393424 38 H 2.140086 1.080150 2.152038 3.399709 3.862658 39 H 3.863035 3.400021 2.151016 1.080276 2.141446 40 H 3.386397 3.862144 3.383974 2.136481 1.079651 41 H 8.286582 9.087291 8.705670 7.418979 6.424095 42 H 11.895039 12.900026 12.734634 11.526148 10.397111 43 H 10.990533 12.148270 12.253768 11.212614 9.951871 44 H 6.707968 7.877831 8.206953 7.445887 6.197965 45 H 5.310408 6.356080 6.568429 5.797072 4.631194 46 H 6.362356 7.337996 7.212065 6.061101 4.841446 47 H 6.749415 7.894758 8.044658 7.084933 5.784421 48 H 7.780536 8.868052 8.852320 7.736194 6.466725 26 27 28 29 30 26 C 0.000000 27 C 1.391074 0.000000 28 C 2.398439 1.382424 0.000000 29 C 2.817436 2.425224 1.382138 0.000000 30 C 2.437821 2.783549 2.376686 1.387986 0.000000 31 C 1.390002 2.373277 2.711005 2.385957 1.380411 32 H 5.139283 5.138357 5.713901 6.260878 6.256386 33 H 3.393077 4.306364 4.735911 4.447450 3.557255 34 H 3.181733 3.591497 4.973142 5.854943 5.614901 35 H 2.709675 3.938226 4.876669 4.949800 4.038879 36 H 7.234803 8.256532 9.528777 9.938347 9.113255 37 H 8.326252 9.154297 10.513641 11.135764 10.472761 38 H 10.034618 10.646576 12.028960 12.830410 12.335344 39 H 8.101435 8.173198 9.470080 10.585068 10.536501 40 H 5.845938 6.098014 7.446194 8.445003 8.270444 41 H 2.141712 1.078126 2.141719 3.396438 3.861580 42 H 3.896822 3.396521 2.140649 1.079623 2.158277 43 H 3.400981 3.862812 3.370985 2.159108 1.079829 44 H 2.898883 4.197616 5.176187 5.237015 4.263494 45 H 3.443778 4.433320 5.668853 6.124813 5.451854 46 H 3.360427 3.612244 4.717155 5.485748 5.324758 47 H 3.995900 4.611076 5.522566 5.912867 5.447968 48 H 2.664013 3.038660 3.795156 4.214910 3.949973 31 32 33 34 35 31 C 0.000000 32 H 5.718506 0.000000 33 H 2.931429 4.152737 0.000000 34 H 4.416213 5.387849 5.245802 0.000000 35 H 2.804235 7.004872 4.399347 3.488876 0.000000 36 H 7.763366 9.347454 8.016448 5.250690 5.199678 37 H 9.098676 9.413620 9.050952 5.696989 6.828877 38 H 10.984191 10.350034 10.833319 7.057846 8.936685 39 H 9.377709 8.350394 9.753376 4.964248 8.038073 40 H 7.067511 7.169880 7.724958 2.691427 5.584962 41 H 3.358326 5.065042 5.005621 3.154264 4.414067 42 H 3.376739 6.944578 5.221231 6.904275 5.947137 43 H 2.129376 6.935178 3.784593 6.532442 4.530425 44 H 2.972011 5.153348 2.541601 3.533744 2.451371 45 H 4.131075 4.681978 3.705424 2.395370 3.255592 46 H 4.353625 7.438752 6.391726 2.552892 3.054052 47 H 4.500806 8.579855 6.691373 3.837504 2.508448 48 H 3.199633 7.595411 5.774452 3.652264 2.478327 36 37 38 39 40 36 H 0.000000 37 H 2.263634 0.000000 38 H 4.686231 2.449351 0.000000 39 H 6.304028 4.943482 4.291443 0.000000 40 H 4.768723 4.285768 4.942286 2.466040 0.000000 41 H 8.175947 8.844896 10.138414 7.348811 5.423064 42 H 10.993559 12.213768 13.901079 11.567074 9.466512 43 H 9.609989 11.099040 13.062736 11.486056 9.182639 44 H 5.521947 6.719311 8.685228 7.983590 5.777503 45 H 4.825739 5.502866 7.206619 6.318997 4.272586 46 H 5.800018 6.801897 8.358087 6.286630 3.970176 47 H 5.430310 6.936992 8.818485 7.499425 5.132813 48 H 6.718468 8.072404 9.856798 7.989854 5.624530 41 42 43 44 45 41 H 0.000000 42 H 4.276762 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657566 6.246484 4.715624 0.000000 45 H 4.478263 7.181700 6.118606 1.767106 0.000000 46 H 3.372052 6.437422 6.188302 4.651738 4.331747 47 H 4.720330 6.816296 6.074530 4.766784 4.906359 48 H 3.315509 5.104026 4.705460 4.427741 4.776747 46 47 48 46 H 0.000000 47 H 1.769679 0.000000 48 H 1.768898 1.766967 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389217 0.0704105 0.0657437 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6430277202 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6031757648 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= 0.000042 -0.000264 0.000287 Rot= 1.000000 0.000010 -0.000000 -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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1113. Iteration 1 A*A^-1 deviation from orthogonality is 3.29D-15 for 2938 2486. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1623. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2977 2429. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965857 A.U. after 6 cycles NFock= 6 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 0.000002094 0.000001798 -0.000000266 2 9 0.000000468 0.000002119 0.000007093 3 9 -0.000010418 0.000000754 0.000004609 4 8 0.000001770 0.000003384 -0.000003538 5 7 0.000001863 -0.000022447 0.000003145 6 7 0.000001559 -0.000001390 -0.000004031 7 7 0.000000032 -0.000010991 0.000004466 8 7 0.000002079 -0.000001445 0.000003231 9 7 0.000001718 -0.000008146 -0.000004268 10 6 0.000009897 0.000003577 -0.000004609 11 6 0.000007953 0.000004796 -0.000006438 12 6 0.000009112 0.000015084 0.000001434 13 6 0.000003200 -0.000016574 0.000007273 14 6 0.000007022 0.000018052 0.000004129 15 6 -0.000012538 -0.000003397 -0.000004198 16 6 -0.000015102 0.000005460 0.000001435 17 6 0.000001785 0.000001144 0.000005056 18 6 -0.000003561 0.000004206 -0.000000566 19 6 -0.000014712 -0.000003596 -0.000000292 20 6 -0.000002488 -0.000001365 -0.000000976 21 6 -0.000000095 0.000000190 0.000004723 22 6 -0.000006880 0.000000137 0.000001425 23 6 0.000006267 -0.000006587 -0.000004096 24 6 -0.000005497 -0.000002495 -0.000004916 25 6 0.000000242 -0.000004155 -0.000003999 26 6 -0.000001096 0.000006671 -0.000001727 27 6 -0.000002827 -0.000002095 0.000002101 28 6 0.000009848 -0.000003407 -0.000016262 29 6 -0.000001134 -0.000000499 0.000004156 30 6 -0.000001266 0.000003738 0.000005470 31 6 0.000006312 0.000004639 -0.000005110 32 1 0.000006745 -0.000008276 -0.000000196 33 1 0.000009382 0.000004744 0.000002117 34 1 -0.000001995 -0.000001116 0.000002274 35 1 0.000001284 0.000005410 -0.000000144 36 1 0.000000183 0.000005818 0.000002328 37 1 0.000000768 0.000001178 -0.000000225 38 1 -0.000000656 -0.000001713 -0.000000326 39 1 -0.000003567 -0.000005947 -0.000003188 40 1 -0.000002957 -0.000003114 -0.000000903 41 1 -0.000003346 -0.000001250 0.000000855 42 1 0.000000934 0.000001052 -0.000000485 43 1 0.000002755 0.000003978 0.000001902 44 1 0.000003602 0.000000847 -0.000001771 45 1 -0.000000021 -0.000000923 0.000000170 46 1 -0.000002019 0.000003204 0.000000822 47 1 -0.000002031 0.000005919 0.000002039 48 1 -0.000004666 0.000003029 0.000000277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022447 RMS 0.000005558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010202 RMS 0.000002576 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= -2.01D-08 DEPred=-2.15D-08 R= 9.35D-01 Trust test= 9.35D-01 RLast= 1.86D-03 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00242 0.00266 0.00370 0.00509 0.00803 Eigenvalues --- 0.01070 0.01227 0.01373 0.01676 0.01752 Eigenvalues --- 0.01845 0.01895 0.01934 0.02118 0.02122 Eigenvalues --- 0.02183 0.02192 0.02219 0.02227 0.02236 Eigenvalues --- 0.02244 0.02256 0.02261 0.02268 0.02282 Eigenvalues --- 0.02297 0.02301 0.02315 0.02317 0.02336 Eigenvalues --- 0.02410 0.02504 0.02577 0.02662 0.03765 Eigenvalues --- 0.04229 0.04561 0.05002 0.05289 0.05478 Eigenvalues --- 0.05608 0.05697 0.05944 0.06218 0.07031 Eigenvalues --- 0.07451 0.08095 0.08668 0.09616 0.12734 Eigenvalues --- 0.15488 0.15721 0.15871 0.15974 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16003 0.16013 Eigenvalues --- 0.16022 0.16054 0.16130 0.16193 0.16855 Eigenvalues --- 0.19040 0.19481 0.21074 0.22023 0.22362 Eigenvalues --- 0.22566 0.22954 0.23451 0.23572 0.23858 Eigenvalues --- 0.23992 0.24553 0.24636 0.24989 0.25017 Eigenvalues --- 0.25033 0.25263 0.25736 0.25919 0.26567 Eigenvalues --- 0.29582 0.29724 0.30355 0.30980 0.31312 Eigenvalues --- 0.33357 0.34230 0.34798 0.34982 0.35016 Eigenvalues --- 0.35084 0.35116 0.35361 0.35833 0.35950 Eigenvalues --- 0.35965 0.35994 0.36023 0.36039 0.36161 Eigenvalues --- 0.36313 0.36439 0.36497 0.36809 0.38066 Eigenvalues --- 0.39547 0.40149 0.41322 0.42172 0.42922 Eigenvalues --- 0.43484 0.44263 0.46046 0.46109 0.46832 Eigenvalues --- 0.47208 0.47364 0.47617 0.47842 0.48275 Eigenvalues --- 0.48834 0.49332 0.50103 0.51901 0.52756 Eigenvalues --- 0.53401 0.53789 0.54604 0.56820 0.60316 Eigenvalues --- 0.64445 0.67430 1.28667 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-5.68975979D-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: 1.62253 -0.56721 -0.23796 0.18264 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00031117 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 3.27147 -0.00000 0.00001 -0.00001 -0.00000 3.27146 R2 3.23497 0.00000 0.00000 0.00001 0.00001 3.23498 R3 2.56206 0.00000 0.00001 0.00000 0.00001 2.56207 R4 2.53992 -0.00001 -0.00001 -0.00001 -0.00002 2.53990 R5 2.65514 -0.00000 0.00001 -0.00000 0.00000 2.65514 R6 1.83791 0.00000 -0.00000 0.00001 0.00001 1.83791 R7 2.54864 -0.00000 0.00001 -0.00001 0.00000 2.54864 R8 2.53710 0.00001 0.00001 0.00000 0.00001 2.53711 R9 2.72583 -0.00001 -0.00001 -0.00001 -0.00003 2.72580 R10 2.49241 0.00000 0.00001 -0.00000 0.00001 2.49241 R11 2.56236 -0.00000 -0.00001 0.00000 -0.00001 2.56234 R12 2.49189 -0.00001 -0.00001 -0.00000 -0.00001 2.49188 R13 2.45952 0.00000 -0.00000 0.00001 0.00000 2.45952 R14 2.60092 -0.00000 -0.00000 0.00000 -0.00000 2.60092 R15 2.19096 0.00000 -0.00000 0.00000 0.00000 2.19096 R16 2.03606 0.00000 0.00000 -0.00000 0.00000 2.03606 R17 2.03570 -0.00000 -0.00000 -0.00000 -0.00000 2.03569 R18 2.92499 -0.00000 0.00001 -0.00002 -0.00001 2.92498 R19 2.05281 -0.00000 -0.00001 0.00000 -0.00000 2.05280 R20 2.05480 -0.00000 -0.00000 0.00000 -0.00000 2.05479 R21 2.94843 -0.00000 -0.00003 -0.00000 -0.00003 2.94840 R22 2.86641 0.00000 0.00003 -0.00002 0.00001 2.86642 R23 2.88946 0.00001 0.00003 0.00000 0.00003 2.88949 R24 2.83390 0.00001 0.00002 -0.00000 0.00002 2.83392 R25 2.05907 -0.00000 -0.00000 0.00000 0.00000 2.05907 R26 2.05670 0.00000 0.00001 -0.00000 0.00001 2.05670 R27 2.05670 -0.00000 -0.00001 0.00000 -0.00001 2.05669 R28 2.05700 0.00000 0.00001 -0.00001 0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 0.00000 0.00000 -0.00000 0.00000 2.03355 R31 2.77040 0.00000 0.00000 -0.00000 0.00000 2.77040 R32 2.69668 -0.00000 -0.00001 0.00000 -0.00001 2.69668 R33 2.64352 0.00000 0.00001 -0.00001 0.00001 2.64352 R34 2.64236 0.00000 0.00002 -0.00001 0.00000 2.64236 R35 2.60988 -0.00000 -0.00001 0.00001 -0.00000 2.60987 R36 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R37 2.64320 0.00000 0.00002 -0.00001 0.00001 2.64321 R38 2.04119 0.00000 0.00001 -0.00000 0.00000 2.04119 R39 2.64087 0.00000 0.00001 -0.00000 0.00000 2.64087 R40 2.61221 -0.00000 -0.00001 0.00001 -0.00000 2.61221 R41 2.04143 0.00000 0.00001 -0.00000 0.00000 2.04143 R42 2.04024 -0.00000 -0.00000 0.00000 -0.00000 2.04024 R43 2.62875 -0.00000 -0.00000 -0.00000 -0.00000 2.62874 R44 2.62672 -0.00000 0.00002 -0.00001 0.00000 2.62673 R45 2.61240 0.00001 0.00002 -0.00000 0.00001 2.61242 R46 2.03736 -0.00000 -0.00000 0.00000 -0.00000 2.03736 R47 2.61186 0.00000 -0.00001 0.00000 -0.00000 2.61186 R48 2.62291 0.00000 0.00001 0.00000 0.00001 2.62292 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60860 -0.00000 -0.00001 -0.00000 -0.00001 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56207 0.00000 -0.00000 0.00001 0.00001 1.56208 A2 1.85436 -0.00000 -0.00004 0.00002 -0.00002 1.85434 A3 1.91576 -0.00000 -0.00001 0.00000 -0.00001 1.91575 A4 2.12733 0.00000 0.00002 -0.00001 0.00002 2.12735 A5 2.23745 -0.00000 -0.00001 0.00000 -0.00000 2.23745 A6 1.78477 0.00000 0.00001 -0.00000 0.00001 1.78478 A7 1.78530 0.00000 0.00002 -0.00000 0.00002 1.78531 A8 1.95806 0.00000 -0.00000 0.00001 0.00001 1.95807 A9 2.01155 -0.00000 -0.00002 0.00000 -0.00001 2.01153 A10 2.12124 -0.00000 -0.00000 -0.00001 -0.00001 2.12123 A11 2.15037 0.00000 0.00002 0.00001 0.00002 2.15039 A12 1.92737 -0.00000 -0.00000 0.00000 -0.00000 1.92737 A13 2.13891 0.00000 0.00003 0.00000 0.00004 2.13894 A14 2.21683 -0.00000 -0.00003 -0.00000 -0.00004 2.21680 A15 1.97141 -0.00001 0.00001 -0.00004 -0.00003 1.97137 A16 1.87806 0.00000 0.00001 0.00000 0.00001 1.87808 A17 1.88550 0.00000 0.00000 0.00003 0.00003 1.88553 A18 1.93275 -0.00000 -0.00001 -0.00001 -0.00001 1.93273 A19 1.89599 0.00000 -0.00002 0.00001 -0.00001 1.89598 A20 1.89846 -0.00000 0.00000 0.00001 0.00001 1.89847 A21 1.91361 -0.00000 -0.00001 0.00001 -0.00001 1.91361 A22 1.92776 0.00000 0.00000 0.00005 0.00006 1.92782 A23 1.86736 0.00000 -0.00005 0.00004 -0.00000 1.86735 A24 1.90082 0.00000 0.00001 0.00000 0.00001 1.90083 A25 1.93959 -0.00001 0.00004 -0.00008 -0.00004 1.93955 A26 1.91476 -0.00000 0.00001 -0.00002 -0.00001 1.91475 A27 1.94185 -0.00000 -0.00001 0.00001 0.00000 1.94185 A28 1.91648 0.00001 0.00005 0.00001 0.00006 1.91654 A29 1.87956 -0.00000 0.00002 -0.00002 -0.00000 1.87956 A30 1.91615 -0.00000 -0.00004 -0.00001 -0.00005 1.91610 A31 1.91167 0.00000 -0.00001 -0.00001 -0.00001 1.91166 A32 1.89729 -0.00000 -0.00001 0.00001 0.00000 1.89729 A33 1.91845 -0.00000 -0.00004 -0.00000 -0.00004 1.91841 A34 1.92617 0.00000 0.00001 -0.00000 0.00001 1.92618 A35 1.92874 0.00000 0.00003 -0.00002 0.00002 1.92876 A36 1.89859 0.00000 0.00000 0.00001 0.00001 1.89859 A37 1.89715 0.00000 -0.00001 0.00001 -0.00001 1.89715 A38 1.89411 -0.00000 0.00000 0.00000 0.00001 1.89412 A39 1.98587 -0.00000 0.00000 -0.00001 -0.00001 1.98586 A40 2.15090 0.00001 0.00001 0.00001 0.00002 2.15092 A41 2.14638 -0.00000 -0.00001 0.00000 -0.00001 2.14637 A42 1.92943 -0.00000 -0.00000 -0.00000 -0.00001 1.92943 A43 2.10525 0.00000 0.00000 0.00000 0.00001 2.10526 A44 2.24838 0.00000 0.00000 -0.00000 0.00000 2.24838 A45 1.98930 0.00000 0.00001 -0.00001 -0.00000 1.98930 A46 2.08563 -0.00000 -0.00000 0.00000 0.00000 2.08563 A47 2.20823 -0.00000 -0.00000 0.00000 -0.00000 2.20823 A48 2.11562 -0.00000 -0.00002 0.00001 -0.00001 2.11561 A49 2.09200 0.00000 0.00001 -0.00001 0.00001 2.09200 A50 2.07557 0.00000 0.00001 -0.00000 0.00000 2.07557 A51 2.10834 0.00000 -0.00000 0.00000 0.00000 2.10835 A52 2.09871 -0.00000 0.00001 -0.00002 -0.00001 2.09870 A53 2.07605 0.00000 -0.00001 0.00001 0.00001 2.07606 A54 2.08996 -0.00000 -0.00000 -0.00000 -0.00000 2.08995 A55 2.09985 0.00000 -0.00000 0.00001 0.00001 2.09985 A56 2.09336 0.00000 0.00001 -0.00001 -0.00000 2.09336 A57 2.09376 -0.00000 -0.00000 -0.00000 -0.00000 2.09376 A58 2.09498 0.00000 -0.00001 0.00001 0.00000 2.09498 A59 2.09444 0.00000 0.00001 -0.00001 0.00000 2.09444 A60 2.08976 0.00000 -0.00000 0.00001 0.00000 2.08976 A61 2.09334 0.00000 0.00001 -0.00001 -0.00000 2.09333 A62 2.10009 -0.00000 -0.00001 0.00000 -0.00000 2.10008 A63 2.10829 -0.00000 -0.00001 -0.00000 -0.00001 2.10829 A64 2.08215 0.00000 0.00002 -0.00001 0.00001 2.08217 A65 2.09272 -0.00000 -0.00002 0.00001 -0.00000 2.09271 A66 2.10367 0.00001 -0.00004 0.00004 -0.00000 2.10367 A67 2.13468 -0.00001 0.00005 -0.00005 -0.00000 2.13468 A68 2.04482 0.00000 -0.00001 0.00001 0.00001 2.04482 A69 2.08938 -0.00000 0.00001 -0.00001 -0.00000 2.08938 A70 2.09045 -0.00000 -0.00002 0.00000 -0.00002 2.09043 A71 2.10336 0.00000 0.00002 0.00000 0.00002 2.10338 A72 2.06838 0.00000 0.00001 -0.00000 0.00000 2.06839 A73 2.07458 0.00000 -0.00000 0.00001 0.00001 2.07458 A74 2.14022 -0.00000 -0.00001 -0.00001 -0.00001 2.14021 A75 2.06261 0.00000 0.00000 0.00001 0.00001 2.06262 A76 2.09994 -0.00000 -0.00001 -0.00001 -0.00001 2.09993 A77 2.12063 -0.00000 0.00000 -0.00000 0.00000 2.12063 A78 2.07783 -0.00000 0.00000 -0.00001 -0.00001 2.07782 A79 2.12174 0.00000 -0.00000 0.00000 0.00000 2.12174 A80 2.08361 0.00000 -0.00000 0.00000 0.00000 2.08361 A81 2.07384 -0.00001 0.00001 -0.00002 -0.00001 2.07383 A82 2.05766 0.00000 -0.00002 0.00003 0.00001 2.05767 A83 2.15150 0.00000 0.00000 -0.00000 0.00000 2.15150 A84 3.14136 0.00001 -0.00004 0.00013 0.00009 3.14145 A85 3.14152 -0.00000 0.00004 -0.00008 -0.00004 3.14148 D1 0.00051 0.00000 0.00003 -0.00001 0.00001 0.00052 D2 3.13302 0.00000 -0.00006 0.00002 -0.00005 3.13298 D3 0.00535 -0.00000 -0.00002 0.00003 0.00001 0.00536 D4 -3.12090 -0.00000 -0.00005 0.00000 -0.00005 -3.12095 D5 1.24357 0.00000 -0.00003 0.00001 -0.00003 1.24354 D6 -0.85122 -0.00000 -0.00003 -0.00003 -0.00007 -0.85129 D7 -2.93445 -0.00000 -0.00002 -0.00006 -0.00008 -2.93454 D8 0.00645 0.00000 -0.00002 0.00004 0.00003 0.00648 D9 3.07600 0.00000 0.00003 0.00002 0.00005 3.07605 D10 -0.00818 -0.00000 0.00002 -0.00006 -0.00004 -0.00822 D11 -3.13733 0.00000 0.00012 -0.00004 0.00008 -3.13725 D12 -3.07193 -0.00000 -0.00003 -0.00004 -0.00006 -3.07200 D13 0.08210 0.00000 0.00007 -0.00002 0.00005 0.08216 D14 -1.34794 -0.00000 0.00001 0.00000 0.00002 -1.34793 D15 2.79659 0.00000 0.00001 0.00004 0.00004 2.79663 D16 0.74962 -0.00000 -0.00000 0.00001 0.00001 0.74963 D17 1.70736 0.00000 0.00007 -0.00003 0.00004 1.70740 D18 -0.43130 0.00000 0.00006 0.00001 0.00007 -0.43123 D19 -2.47826 -0.00000 0.00005 -0.00002 0.00003 -2.47823 D20 -0.00287 -0.00000 0.00000 -0.00001 -0.00001 -0.00288 D21 3.13050 -0.00000 0.00004 -0.00007 -0.00003 3.13047 D22 -0.00179 -0.00000 0.00001 -0.00002 -0.00001 -0.00181 D23 -3.13501 0.00000 -0.00003 0.00003 0.00001 -3.13500 D24 0.00588 0.00000 -0.00002 0.00005 0.00003 0.00591 D25 3.13434 -0.00000 -0.00012 0.00003 -0.00009 3.13425 D26 -0.00624 -0.00000 -0.00002 -0.00001 -0.00003 -0.00627 D27 -3.13879 -0.00000 0.00007 -0.00004 0.00003 -3.13876 D28 0.01060 0.00000 0.00000 0.00003 0.00004 0.01064 D29 -3.13841 0.00000 -0.00000 0.00003 0.00003 -3.13838 D30 1.24995 -0.00000 0.00003 -0.00020 -0.00017 1.24977 D31 -2.92208 0.00000 0.00003 -0.00013 -0.00010 -2.92219 D32 -0.81081 -0.00000 0.00007 -0.00021 -0.00014 -0.81095 D33 -2.92543 -0.00000 0.00005 -0.00024 -0.00019 -2.92562 D34 -0.81427 0.00000 0.00004 -0.00016 -0.00012 -0.81439 D35 1.29700 -0.00000 0.00009 -0.00024 -0.00016 1.29684 D36 -0.84160 -0.00000 0.00003 -0.00022 -0.00019 -0.84179 D37 1.26956 0.00000 0.00003 -0.00015 -0.00012 1.26944 D38 -2.90236 -0.00000 0.00007 -0.00023 -0.00015 -2.90251 D39 -0.98054 -0.00000 -0.00001 -0.00005 -0.00006 -0.98060 D40 1.14440 -0.00000 -0.00003 -0.00005 -0.00008 1.14432 D41 -3.07566 0.00000 -0.00001 -0.00003 -0.00004 -3.07571 D42 -3.08301 -0.00000 0.00000 -0.00009 -0.00009 -3.08310 D43 -0.95807 -0.00000 -0.00002 -0.00009 -0.00011 -0.95818 D44 1.10505 -0.00000 0.00000 -0.00008 -0.00007 1.10498 D45 1.07377 0.00000 -0.00006 0.00002 -0.00003 1.07373 D46 -3.08448 0.00000 -0.00008 0.00003 -0.00005 -3.08454 D47 -1.02136 0.00000 -0.00006 0.00004 -0.00002 -1.02138 D48 0.08535 0.00000 0.00006 0.00001 0.00007 0.08543 D49 -3.06291 0.00000 0.00004 0.00003 0.00007 -3.06284 D50 2.17389 0.00000 0.00004 -0.00000 0.00004 2.17393 D51 -0.97437 0.00000 0.00002 0.00001 0.00003 -0.97434 D52 -2.00624 -0.00000 0.00008 -0.00007 0.00001 -2.00623 D53 1.12868 -0.00000 0.00006 -0.00005 0.00001 1.12869 D54 1.02098 0.00000 -0.00019 -0.00008 -0.00027 1.02071 D55 3.11509 0.00000 -0.00020 -0.00008 -0.00028 3.11480 D56 -1.07297 0.00000 -0.00017 -0.00008 -0.00025 -1.07322 D57 -1.10414 -0.00000 -0.00022 -0.00010 -0.00031 -1.10446 D58 0.98996 -0.00000 -0.00023 -0.00009 -0.00032 0.98964 D59 3.08509 -0.00000 -0.00020 -0.00009 -0.00029 3.08480 D60 3.09699 -0.00000 -0.00018 -0.00010 -0.00028 3.09671 D61 -1.09209 -0.00000 -0.00019 -0.00010 -0.00029 -1.09238 D62 1.00304 -0.00000 -0.00016 -0.00010 -0.00026 1.00278 D63 2.29932 0.00000 0.00031 0.00010 0.00040 2.29972 D64 -0.85217 0.00000 0.00021 0.00012 0.00033 -0.85184 D65 -1.84364 0.00000 0.00030 0.00011 0.00041 -1.84323 D66 1.28805 0.00000 0.00021 0.00014 0.00034 1.28839 D67 0.24720 0.00000 0.00026 0.00010 0.00037 0.24757 D68 -2.90429 -0.00000 0.00017 0.00013 0.00030 -2.90399 D69 -0.01003 0.00000 0.00001 -0.00004 -0.00003 -0.01006 D70 3.13959 0.00000 0.00002 -0.00004 -0.00002 3.13957 D71 3.11462 0.00000 0.00004 -0.00001 0.00003 3.11465 D72 -0.01894 0.00000 0.00005 -0.00001 0.00004 -0.01890 D73 2.95038 -0.00000 0.00007 -0.00023 -0.00015 2.95023 D74 -0.19007 -0.00000 0.00006 -0.00019 -0.00013 -0.19020 D75 -0.19965 -0.00000 0.00007 -0.00022 -0.00016 -0.19981 D76 2.94309 -0.00000 0.00005 -0.00019 -0.00014 2.94295 D77 3.13781 0.00000 0.00000 0.00001 0.00002 3.13782 D78 -0.01750 0.00000 0.00002 -0.00001 0.00001 -0.01749 D79 -0.00492 -0.00000 0.00002 -0.00002 -0.00000 -0.00492 D80 3.12296 -0.00000 0.00003 -0.00004 -0.00001 3.12295 D81 -3.14051 -0.00000 -0.00000 -0.00002 -0.00002 -3.14053 D82 -0.00583 -0.00000 -0.00001 -0.00001 -0.00002 -0.00584 D83 0.00220 -0.00000 -0.00001 0.00002 0.00000 0.00220 D84 3.13688 0.00000 -0.00002 0.00003 0.00001 3.13689 D85 0.00444 0.00000 -0.00001 0.00001 0.00001 0.00445 D86 3.13881 -0.00000 0.00000 -0.00001 -0.00001 3.13881 D87 -3.12361 0.00000 -0.00002 0.00004 0.00001 -3.12360 D88 0.01076 -0.00000 -0.00001 0.00001 0.00000 0.01076 D89 3.13790 -0.00000 0.00001 -0.00002 -0.00001 3.13789 D90 -0.00122 -0.00000 -0.00000 -0.00000 -0.00000 -0.00122 D91 0.00350 0.00000 -0.00000 0.00000 0.00000 0.00350 D92 -3.13562 0.00000 -0.00001 0.00002 0.00001 -3.13561 D93 -3.14057 0.00000 -0.00001 0.00002 0.00001 -3.14056 D94 0.00354 0.00000 -0.00000 0.00001 0.00000 0.00355 D95 -0.00146 0.00000 0.00000 -0.00000 0.00000 -0.00146 D96 -3.14052 -0.00000 0.00001 -0.00001 -0.00001 -3.14053 D97 0.00094 0.00000 0.00000 -0.00000 -0.00000 0.00094 D98 -3.13370 -0.00000 0.00001 -0.00002 -0.00000 -3.13370 D99 3.14000 0.00000 0.00000 0.00001 0.00001 3.14001 D100 0.00536 0.00000 0.00001 -0.00000 0.00000 0.00536 D101 3.13376 -0.00000 -0.00001 -0.00000 -0.00001 3.13375 D102 -0.00916 -0.00000 -0.00002 -0.00000 -0.00002 -0.00918 D103 -0.00150 -0.00000 0.00001 -0.00002 -0.00001 -0.00151 D104 3.13877 -0.00000 -0.00000 -0.00002 -0.00002 3.13875 D105 0.02870 -0.00000 0.00005 -0.00009 -0.00004 0.02866 D106 -3.13392 -0.00000 -0.00001 0.00002 0.00000 -3.13392 D107 -3.11935 -0.00000 0.00003 -0.00008 -0.00005 -3.11940 D108 0.00121 -0.00000 -0.00003 0.00003 -0.00000 0.00121 D109 3.14132 0.00000 0.00001 -0.00000 0.00001 3.14133 D110 -0.00130 0.00000 0.00002 -0.00001 0.00001 -0.00129 D111 0.00106 0.00000 0.00003 -0.00000 0.00002 0.00108 D112 -3.14156 0.00000 0.00003 -0.00001 0.00002 -3.14154 D113 -3.13826 -0.00000 -0.00002 0.00001 -0.00000 -3.13826 D114 -0.00099 -0.00000 -0.00001 -0.00000 -0.00001 -0.00100 D115 0.00437 -0.00000 -0.00003 0.00002 -0.00000 0.00436 D116 -3.14155 -0.00000 -0.00002 0.00001 -0.00001 -3.14156 D117 -0.00453 -0.00000 0.00000 -0.00001 -0.00001 -0.00454 D118 3.13422 0.00000 0.00000 0.00001 0.00001 3.13423 D119 3.14144 -0.00000 -0.00001 0.00001 0.00000 3.14144 D120 -0.00299 0.00000 -0.00001 0.00002 0.00002 -0.00298 D121 3.12261 0.00000 -0.00003 0.00009 0.00005 3.12266 D122 0.00186 0.00000 0.00003 -0.00002 0.00001 0.00186 D123 -0.01621 0.00000 -0.00003 0.00007 0.00004 -0.01617 D124 -3.13696 -0.00000 0.00003 -0.00003 -0.00001 -3.13696 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001539 0.000006 NO RMS Displacement 0.000311 0.000004 NO Predicted change in Energy=-6.161746D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902529 8.103331 6.706940 2 9 0 -1.698287 11.030721 3.033231 3 9 0 2.321022 9.169984 -0.074336 4 8 0 1.177312 8.315464 4.492173 5 7 0 1.079641 11.286572 4.980929 6 7 0 2.365248 11.070243 5.326415 7 7 0 2.159090 13.024653 4.212065 8 7 0 -0.480518 7.326241 6.511712 9 7 0 3.577032 4.014981 12.028572 10 6 0 2.968419 12.139826 4.845012 11 6 0 0.977690 12.448058 4.315288 12 6 0 0.046760 10.313818 5.240770 13 6 0 0.063399 9.133659 4.239402 14 6 0 -1.258138 8.319170 4.395796 15 6 0 -1.262357 7.089455 3.487071 16 6 0 -1.427881 7.895327 5.824250 17 6 0 -2.170464 7.375038 8.072296 18 6 0 -0.877174 7.027917 7.795458 19 6 0 2.820755 4.525162 11.313040 20 6 0 0.069135 6.385395 8.712474 21 6 0 -0.209270 6.270904 10.078593 22 6 0 0.686465 5.659983 10.934063 23 6 0 1.889845 5.153250 10.432532 24 6 0 2.181343 5.264823 9.070343 25 6 0 1.275688 5.875488 8.223180 26 6 0 0.192604 9.629720 2.811801 27 6 0 1.221242 9.171793 1.994926 28 6 0 1.317544 9.628124 0.693539 29 6 0 0.423783 10.533449 0.153282 30 6 0 -0.604629 11.000309 0.960084 31 6 0 -0.698204 10.542368 2.258950 32 1 0 4.029056 12.289164 4.961707 33 1 0 0.038143 12.823909 3.945913 34 1 0 0.992059 7.854292 5.328186 35 1 0 -2.085216 8.974895 4.125197 36 1 0 -2.727255 7.232492 8.982061 37 1 0 -1.127425 6.672782 10.482541 38 1 0 0.464643 5.578147 11.988019 39 1 0 3.110615 4.872221 8.683927 40 1 0 1.494843 5.956647 7.169127 41 1 0 1.937692 8.465032 2.381635 42 1 0 0.534239 10.864885 -0.868255 43 1 0 -1.329263 11.713440 0.596247 44 1 0 -0.907673 10.831606 5.209224 45 1 0 0.198825 9.921000 6.243218 46 1 0 -0.411929 6.452103 3.721765 47 1 0 -2.177873 6.517941 3.627503 48 1 0 -1.197405 7.387230 2.442091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849325 0.000000 3 F 8.626061 5.410559 0.000000 4 O 4.647074 4.215472 4.784483 0.000000 5 N 5.382361 3.402333 5.619312 3.012624 0.000000 6 N 6.201443 4.666109 5.725473 3.113834 1.348683 7 N 7.487576 4.499418 5.766968 4.818590 2.185701 8 N 2.551102 5.225511 7.390808 2.793832 4.523451 9 N 9.328403 12.568443 13.214840 9.002784 10.429874 10 C 7.363973 5.127456 5.782652 4.237724 2.077017 11 C 6.297043 3.288369 5.640842 4.141192 1.342580 12 C 3.966637 2.903854 5.893300 2.414946 1.442432 13 C 3.993375 2.856086 4.868934 1.405040 2.493520 14 C 2.844643 3.066402 5.789331 2.437359 3.822704 15 C 3.753087 3.991188 5.463774 2.909521 5.033126 16 C 1.731183 4.206376 7.104389 2.956006 4.301092 17 C 1.711879 6.243329 9.474328 4.990921 5.951456 18 C 2.538396 6.274988 8.760740 4.097607 5.466885 19 C 8.171624 11.458590 12.308389 7.974430 9.425698 20 C 3.975457 7.546962 9.488569 4.771180 6.242362 21 C 4.688228 8.631927 10.857671 6.108267 7.266663 22 C 6.059653 9.846574 11.669478 6.985016 8.200786 23 C 6.749064 10.107869 11.256746 6.767212 8.245850 24 C 6.283993 9.205642 9.944594 5.592328 7.361964 25 C 4.971898 7.896615 8.988615 4.459100 6.311137 26 C 5.204019 2.363747 3.615426 2.349589 2.870036 27 C 6.352179 3.613494 2.343365 2.640355 3.661769 28 C 7.502999 4.066530 1.344058 4.021487 4.603124 29 C 7.740818 3.611726 2.347416 4.930846 4.929859 30 C 6.833679 2.344131 3.602713 4.781146 4.368741 31 C 5.531055 1.355790 4.055044 3.669326 3.335227 32 H 8.283351 6.172938 6.165095 4.913573 3.115223 33 H 6.209241 2.657762 5.892801 4.682113 2.125884 34 H 4.138937 4.753364 5.717029 0.972581 3.450913 35 H 2.844823 2.359772 6.090080 3.348673 4.011538 36 H 2.442388 7.132594 10.547857 6.047938 6.851063 37 H 4.410514 8.649263 11.383122 6.625309 7.511720 38 H 6.753088 10.705001 12.721943 8.011773 9.058898 39 H 7.106789 9.642771 9.787819 5.758853 7.679905 40 H 4.915156 7.283402 7.967174 3.582028 5.776564 41 H 6.501295 4.497519 2.583736 2.248315 3.931115 42 H 8.764766 4.498140 2.587584 5.970534 5.889672 43 H 7.269706 2.557572 4.499270 5.745207 5.021003 44 H 3.696767 2.323718 6.411042 3.345489 2.051470 45 H 3.624549 3.890313 6.706656 2.569308 2.057668 46 H 4.223851 4.805470 5.409832 2.567359 5.213671 47 H 3.538576 4.576936 6.401328 3.903333 5.931525 48 H 4.648568 3.724964 4.678669 3.271656 5.180299 6 7 8 9 10 6 N 0.000000 7 N 2.259202 0.000000 8 N 4.849831 6.687884 0.000000 9 N 9.806327 12.011766 7.606833 0.000000 10 C 1.318928 1.355933 6.151720 10.862184 0.000000 11 C 2.201379 1.318644 5.760525 11.720415 2.082934 12 C 2.440267 3.587311 3.289214 9.910218 3.468000 13 C 3.198510 4.419559 2.953980 9.960806 4.224091 14 C 4.643639 5.818313 2.463270 10.008206 5.715155 15 C 5.691167 6.889012 3.133017 10.287338 6.726791 16 C 4.971494 6.463395 1.301522 8.865656 6.188871 17 C 6.462746 8.097195 2.300809 7.744406 7.715354 18 C 5.740198 7.617115 1.376349 6.843755 7.044525 19 C 8.881738 11.095179 6.465076 1.159407 9.992012 20 C 6.219753 8.288626 2.455741 5.377798 7.515090 21 C 7.228070 9.254102 3.729605 4.819512 8.481293 22 C 7.970881 10.079297 4.867797 3.501337 9.179990 23 C 7.830022 10.036219 5.070832 2.586427 9.010879 24 C 6.910407 9.155235 4.228658 3.501595 8.107933 25 C 6.046806 8.244998 2.849222 4.820651 7.315687 26 C 3.621985 4.165738 4.410039 11.310549 4.259076 27 C 4.001460 4.543104 5.167534 11.524605 4.470440 28 C 4.963962 4.962321 6.510209 12.848954 5.125306 29 C 5.551462 5.068639 7.178689 13.908843 5.573863 30 C 5.281089 4.723504 6.658434 13.740179 5.399800 31 C 4.367234 4.259169 5.336370 12.503198 4.762742 32 H 2.094526 2.144687 6.882541 10.890684 1.077437 33 H 3.224368 2.146986 6.089063 12.467973 3.140521 34 H 3.496854 5.416670 1.961646 8.143561 4.743970 35 H 5.063599 5.867044 3.314901 10.914446 6.006176 36 H 7.350215 8.954236 3.340544 7.705689 8.581247 37 H 7.623783 9.511378 4.075902 5.620145 8.856988 38 H 8.840384 10.898947 5.825727 3.483117 10.017338 39 H 7.088295 9.346929 4.861787 3.484115 8.220436 40 H 5.504730 7.690393 2.491994 5.632032 6.767912 41 H 3.954954 4.918296 4.919565 10.749595 4.542548 42 H 6.462871 5.754510 8.247160 14.916700 6.339726 43 H 6.036357 5.192497 7.413543 14.629972 6.058373 44 H 3.283701 3.899848 3.763844 10.634024 4.107089 45 H 2.618144 4.195340 2.695621 8.931051 3.814291 46 H 5.622707 7.074528 2.924488 9.531758 6.711083 47 H 6.652045 7.841444 3.442822 10.486263 7.718305 48 H 5.880171 6.795543 4.132731 11.227998 6.761308 11 12 13 14 15 11 C 0.000000 12 C 2.505620 0.000000 13 C 3.439030 1.547834 0.000000 14 C 4.696075 2.528905 1.560228 0.000000 15 C 5.866718 3.896892 2.549981 1.529051 0.000000 16 C 5.365733 2.892077 2.503822 1.499645 2.477748 17 C 7.054185 4.644357 4.772208 3.903893 4.683002 18 C 6.702987 4.263476 4.238438 3.656524 4.326009 19 C 10.730224 8.836066 8.881307 8.881449 9.192019 20 C 7.544309 5.242683 5.249891 4.912723 5.438144 21 C 8.531224 6.309931 6.508907 6.131044 6.725116 22 C 9.485302 7.381123 7.567900 7.321317 7.829367 23 C 9.563834 7.548696 7.585144 7.508330 7.869224 24 C 8.698172 6.686885 6.541527 6.558236 6.808912 25 C 7.652391 5.486693 5.287325 5.200070 5.508731 26 C 3.289356 2.527677 1.516844 2.516194 3.004305 27 C 4.022102 3.635814 2.525813 3.555063 3.568039 28 C 4.602672 4.770994 3.793484 4.696191 4.572150 29 C 4.614632 5.106165 4.334243 5.072555 5.081173 30 C 3.982098 4.384045 3.832045 4.406778 4.702451 31 C 3.266313 3.081957 2.546899 3.134047 3.707986 32 H 3.123130 4.454049 5.119119 6.635927 7.563768 33 H 1.077243 2.824410 3.701989 4.709078 5.897949 34 H 4.704131 2.636379 1.919541 2.479687 3.009497 35 H 4.634694 2.753641 2.157497 1.089613 2.153877 36 H 7.918807 5.584530 5.821941 4.936901 5.688699 37 H 8.707487 6.489377 6.815480 6.306833 7.009167 38 H 10.311629 8.253882 8.534853 8.253667 8.805265 39 H 9.001537 7.131165 6.870166 7.025349 7.144671 40 H 7.109870 4.980004 4.552551 4.566375 4.737398 41 H 4.530465 3.894649 2.722377 3.780404 3.654383 42 H 5.438033 6.153170 5.413594 6.115841 6.037425 43 H 4.437676 5.042220 4.676255 5.095361 5.453676 44 H 2.639438 1.086297 2.183245 2.663987 4.134647 45 H 3.272547 1.087351 2.157204 2.846326 4.212962 46 H 6.183429 4.174999 2.772116 2.157853 1.088360 47 H 6.752548 4.686182 3.498528 2.163472 1.088355 48 H 5.818237 4.236209 2.805346 2.165448 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424014 0.000000 18 C 2.222913 1.367382 0.000000 19 C 7.715941 6.598219 5.684351 0.000000 20 C 3.586473 2.530815 1.466033 4.218392 0.000000 21 C 4.714149 3.015066 2.496371 3.708441 1.398893 22 C 5.964680 4.392398 3.763914 2.446761 2.417184 23 C 6.305755 5.195494 4.257338 1.427020 2.791373 24 C 5.521157 4.938353 3.753446 2.446556 2.417680 25 C 4.140519 3.761300 2.479083 3.709158 1.398278 26 C 3.835223 6.191970 5.722817 10.258400 6.734896 27 C 4.828141 7.187937 6.530370 10.534557 7.363207 28 C 6.071584 8.466915 7.874968 11.877444 8.739401 29 C 6.522900 8.911592 8.507885 12.899039 9.517977 30 C 5.829131 8.134986 7.910532 12.682448 9.047150 31 C 4.500069 6.781927 6.560208 11.426566 7.714740 32 H 7.058891 8.500497 7.731879 10.103423 8.037643 33 H 5.474330 7.182979 7.017858 11.440573 8.010963 34 H 2.470601 4.214425 3.203804 7.088422 3.803006 35 H 2.117625 4.259859 4.326766 9.774138 5.691208 36 H 3.478432 1.076107 2.207414 6.598751 2.934288 37 H 4.825408 2.718525 2.721977 4.570572 2.155803 38 H 6.851497 5.050296 4.634638 2.667516 3.396656 39 H 6.157505 5.876052 4.619400 2.667716 3.397221 40 H 3.756260 4.032620 2.677008 4.580307 2.144385 41 H 4.848014 7.102722 6.268832 9.801652 6.920687 42 H 7.580093 9.971354 9.579892 13.921358 10.586431 43 H 6.474545 8.684508 8.601579 13.555208 9.809012 44 H 3.044767 4.662584 4.599738 9.535670 5.744189 45 H 2.631550 3.929502 3.455018 7.854469 4.314458 46 H 2.745087 4.782403 4.140410 8.472946 5.014284 47 H 2.699144 4.526683 4.395878 9.382161 5.560894 48 H 3.427869 5.713686 5.374960 10.150408 6.474990 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404310 1.398726 0.000000 24 C 2.782769 2.421624 1.397490 0.000000 25 C 2.409152 2.782537 2.404174 1.382320 0.000000 26 C 8.015573 9.053941 8.999719 7.885224 6.674605 27 C 8.706734 9.619094 9.369574 8.139272 7.046967 28 C 10.083716 11.000578 10.733126 9.484482 8.413056 29 C 10.820437 11.834057 11.694394 10.505304 9.356580 30 C 10.279630 11.387109 11.407794 10.316673 9.085810 31 C 8.923637 10.050502 10.126601 9.085118 7.826114 32 H 8.964674 9.528273 9.242695 8.344837 7.704121 33 H 8.978466 10.028779 10.214893 9.380452 8.252702 34 H 5.149435 6.027789 5.844314 4.703562 3.518111 35 H 6.802475 8.064211 8.377861 7.511500 6.139663 36 H 2.909859 4.235160 5.267326 5.289031 4.294288 37 H 1.080596 2.125989 3.378667 3.863237 3.393426 38 H 2.140088 1.080151 2.152040 3.399715 3.862670 39 H 3.863036 3.400027 2.151017 1.080278 2.141446 40 H 3.386408 3.862154 3.383975 2.136476 1.079650 41 H 8.286544 9.087238 8.705581 7.418863 6.423989 42 H 11.894997 12.899957 12.734529 11.526031 10.397020 43 H 10.990472 12.148166 12.253622 11.212464 9.951762 44 H 6.708094 7.877864 8.206874 7.445760 6.197911 45 H 5.310353 6.355949 6.568207 5.796810 4.630988 46 H 6.362639 7.338335 7.212460 6.061517 4.841826 47 H 6.749296 7.894704 8.044696 7.085025 5.784469 48 H 7.780666 8.868254 8.852622 7.736555 6.467035 26 27 28 29 30 26 C 0.000000 27 C 1.391072 0.000000 28 C 2.398442 1.382432 0.000000 29 C 2.817427 2.425221 1.382136 0.000000 30 C 2.437816 2.783554 2.376696 1.387991 0.000000 31 C 1.390003 2.373280 2.711013 2.385953 1.380405 32 H 5.139368 5.138444 5.714078 6.261108 6.256610 33 H 3.393068 4.306278 4.735804 4.447356 3.557225 34 H 3.181739 3.591512 4.973164 5.854950 5.614903 35 H 2.709662 3.938210 4.876655 4.949776 4.038859 36 H 7.234941 8.256608 9.528853 9.938445 9.113402 37 H 8.326236 9.154284 10.513633 11.135735 10.472726 38 H 10.034551 10.646532 12.028924 12.830342 12.335255 39 H 8.101262 8.173053 9.469953 10.584917 10.536330 40 H 5.845817 6.097900 7.446100 8.444902 8.270339 41 H 2.141699 1.078126 2.141736 3.396443 3.861584 42 H 3.896814 3.396518 2.140642 1.079624 2.158282 43 H 3.400978 3.862817 3.370994 2.159113 1.079829 44 H 2.898754 4.197496 5.176038 5.236814 4.263272 45 H 3.443764 4.433356 5.668884 6.124788 5.451784 46 H 3.360170 3.611916 4.716815 5.485424 5.324490 47 H 3.995960 4.611098 5.522619 5.912963 5.448104 48 H 2.664127 3.038829 3.795262 4.214925 3.949945 31 32 33 34 35 31 C 0.000000 32 H 5.718669 0.000000 33 H 2.931464 4.152732 0.000000 34 H 4.416214 5.387555 5.245734 0.000000 35 H 2.804221 7.004888 4.399512 3.488918 0.000000 36 H 7.763540 9.347775 8.017116 5.250784 5.199741 37 H 9.098648 9.413429 9.051101 5.696978 6.828829 38 H 10.984102 10.349485 10.833210 7.057789 8.936646 39 H 9.377527 8.349221 9.752856 4.964074 8.038072 40 H 7.067399 7.169080 7.724660 2.691266 5.584993 41 H 3.358322 5.065034 5.005504 3.154265 4.414041 42 H 3.376735 6.944838 5.221121 6.904284 5.947115 43 H 2.129372 6.935438 3.784601 6.532442 4.530407 44 H 2.971810 5.153352 2.541613 3.533770 2.451346 45 H 4.131000 4.682002 3.705444 2.395368 3.255453 46 H 4.353396 7.438487 6.391614 2.553019 3.054035 47 H 4.500930 8.579806 6.691587 3.837528 2.508567 48 H 3.199632 7.595612 5.774560 3.652594 2.478253 36 37 38 39 40 36 H 0.000000 37 H 2.263664 0.000000 38 H 4.686241 2.449360 0.000000 39 H 6.304006 4.943482 4.291448 0.000000 40 H 4.768713 4.285773 4.942297 2.466033 0.000000 41 H 8.175971 8.844873 10.138372 7.348668 5.422932 42 H 10.993650 12.213739 13.901015 11.566932 9.466418 43 H 9.610159 11.099000 13.062633 11.485877 9.182538 44 H 5.522571 6.719523 8.685283 7.983387 5.777415 45 H 4.826104 5.502883 7.206508 6.318683 4.272361 46 H 5.800039 6.802112 8.358417 6.287082 3.970587 47 H 5.429889 6.936784 8.818409 7.499595 5.132932 48 H 6.718303 8.072433 9.856973 7.990296 5.624912 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940927 2.517430 0.000000 44 H 4.657471 6.246276 4.715393 0.000000 45 H 4.478318 7.181676 6.118512 1.767112 0.000000 46 H 3.371728 6.437093 6.188056 4.651704 4.331743 47 H 4.720299 6.816400 6.074690 4.766860 4.906269 48 H 3.315742 5.104025 4.705382 4.427719 4.776821 46 47 48 46 H 0.000000 47 H 1.769683 0.000000 48 H 1.768898 1.766969 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389100 0.0704145 0.0657437 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6440871313 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6042352778 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= 0.000376 -0.000138 0.000097 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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3431. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 3433 3347. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2354. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1267 223. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 A.U. after 6 cycles NFock= 6 Conv=0.38D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000446 0.000003364 0.000001160 2 9 0.000003368 0.000005102 0.000001781 3 9 -0.000006185 -0.000000812 0.000001480 4 8 -0.000006760 -0.000000858 -0.000001471 5 7 0.000009740 -0.000009159 -0.000002195 6 7 0.000002182 -0.000002079 0.000000834 7 7 0.000003978 -0.000003855 -0.000002874 8 7 0.000003630 0.000000528 0.000002841 9 7 -0.000001781 -0.000008267 -0.000002426 10 6 0.000004829 -0.000004739 -0.000000883 11 6 0.000007662 0.000005965 0.000004422 12 6 0.000005371 0.000005277 0.000003154 13 6 0.000005993 -0.000008117 0.000003627 14 6 -0.000000453 0.000003975 0.000002857 15 6 -0.000004427 0.000001337 -0.000002317 16 6 -0.000004845 0.000007804 0.000001192 17 6 0.000001482 0.000005047 0.000003305 18 6 -0.000003546 0.000000736 -0.000002053 19 6 -0.000006803 -0.000004251 -0.000003787 20 6 -0.000001629 -0.000000578 -0.000000267 21 6 -0.000000876 0.000000408 0.000000954 22 6 -0.000002679 -0.000001536 0.000000441 23 6 -0.000000414 -0.000004720 -0.000002787 24 6 -0.000002815 -0.000004115 -0.000002415 25 6 -0.000002530 -0.000003024 -0.000001636 26 6 -0.000001690 0.000003234 -0.000001564 27 6 -0.000002606 0.000000301 -0.000001055 28 6 0.000004604 -0.000003245 -0.000006084 29 6 -0.000001752 0.000001988 0.000003128 30 6 0.000000889 0.000003269 0.000000895 31 6 0.000001913 0.000000208 -0.000000419 32 1 0.000006329 -0.000007702 -0.000001906 33 1 0.000005840 0.000000233 0.000000141 34 1 -0.000001633 -0.000000162 0.000000348 35 1 0.000001305 0.000005103 0.000001119 36 1 -0.000000463 0.000005059 0.000001705 37 1 0.000000037 0.000001402 0.000000149 38 1 -0.000000874 -0.000001715 -0.000001013 39 1 -0.000004520 -0.000005883 -0.000002819 40 1 -0.000003592 -0.000002779 -0.000001415 41 1 -0.000002613 -0.000002338 -0.000000836 42 1 0.000000082 0.000001156 -0.000000133 43 1 0.000002873 0.000004047 0.000001543 44 1 0.000004994 0.000001304 0.000001197 45 1 0.000001441 0.000001437 0.000001254 46 1 -0.000004430 0.000002179 0.000000248 47 1 -0.000004388 0.000005447 0.000001680 48 1 -0.000004682 0.000004023 0.000000899 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009740 RMS 0.000003523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005694 RMS 0.000001191 Search for a local minimum. Step number 17 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -7.32D-09 DEPred=-6.16D-09 R= 1.19D+00 Trust test= 1.19D+00 RLast= 1.41D-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 0.00262 0.00355 0.00543 0.00790 Eigenvalues --- 0.01042 0.01198 0.01359 0.01677 0.01747 Eigenvalues --- 0.01846 0.01897 0.01934 0.02115 0.02122 Eigenvalues --- 0.02183 0.02192 0.02225 0.02228 0.02237 Eigenvalues --- 0.02246 0.02256 0.02262 0.02268 0.02282 Eigenvalues --- 0.02297 0.02303 0.02314 0.02318 0.02358 Eigenvalues --- 0.02448 0.02512 0.02620 0.02817 0.03785 Eigenvalues --- 0.04335 0.04652 0.04994 0.05363 0.05485 Eigenvalues --- 0.05625 0.05699 0.05938 0.06399 0.07169 Eigenvalues --- 0.07584 0.08138 0.08321 0.09625 0.12739 Eigenvalues --- 0.15412 0.15671 0.15862 0.15975 0.15981 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16006 Eigenvalues --- 0.16028 0.16121 0.16161 0.16252 0.16926 Eigenvalues --- 0.19123 0.19447 0.20842 0.22018 0.22305 Eigenvalues --- 0.22542 0.22950 0.23165 0.23564 0.23846 Eigenvalues --- 0.23950 0.24545 0.24735 0.24989 0.25018 Eigenvalues --- 0.25042 0.25336 0.25751 0.25854 0.26978 Eigenvalues --- 0.29420 0.29838 0.30477 0.30962 0.31308 Eigenvalues --- 0.33488 0.34221 0.34656 0.34942 0.35007 Eigenvalues --- 0.35050 0.35123 0.35332 0.35832 0.35948 Eigenvalues --- 0.35964 0.35995 0.36029 0.36030 0.36176 Eigenvalues --- 0.36341 0.36454 0.36502 0.36759 0.38280 Eigenvalues --- 0.39190 0.40384 0.41282 0.42176 0.42925 Eigenvalues --- 0.43481 0.44127 0.46096 0.46153 0.46834 Eigenvalues --- 0.47245 0.47477 0.47677 0.47861 0.48300 Eigenvalues --- 0.48854 0.49429 0.50067 0.52297 0.52966 Eigenvalues --- 0.53513 0.53844 0.54577 0.56435 0.60212 Eigenvalues --- 0.64428 0.67579 1.28719 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-1.50864208D-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: 1.18168 -0.09278 -0.08890 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00011321 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 3.27146 -0.00000 0.00000 -0.00001 -0.00001 3.27146 R2 3.23498 -0.00000 0.00000 0.00000 0.00000 3.23498 R3 2.56207 -0.00000 0.00000 0.00000 0.00000 2.56207 R4 2.53990 -0.00000 -0.00000 -0.00001 -0.00001 2.53989 R5 2.65514 -0.00001 0.00000 -0.00001 -0.00001 2.65513 R6 1.83791 0.00000 0.00000 0.00000 0.00000 1.83792 R7 2.54864 -0.00000 0.00000 -0.00001 -0.00001 2.54864 R8 2.53711 0.00000 0.00000 0.00001 0.00001 2.53712 R9 2.72580 -0.00000 -0.00001 -0.00001 -0.00001 2.72579 R10 2.49241 0.00000 0.00000 0.00000 0.00000 2.49241 R11 2.56234 0.00000 -0.00000 0.00000 -0.00000 2.56234 R12 2.49188 -0.00000 -0.00000 -0.00001 -0.00001 2.49187 R13 2.45952 0.00000 -0.00000 0.00001 0.00001 2.45953 R14 2.60092 -0.00000 -0.00000 -0.00000 -0.00000 2.60092 R15 2.19096 0.00000 -0.00000 0.00000 0.00000 2.19096 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03569 0.00000 -0.00000 0.00000 0.00000 2.03569 R18 2.92498 0.00000 -0.00000 0.00001 0.00001 2.92499 R19 2.05280 -0.00000 -0.00000 -0.00000 -0.00000 2.05280 R20 2.05479 0.00000 -0.00000 0.00000 0.00000 2.05480 R21 2.94840 -0.00000 -0.00001 -0.00001 -0.00002 2.94839 R22 2.86642 0.00001 0.00000 0.00001 0.00002 2.86644 R23 2.88949 0.00000 0.00001 0.00000 0.00001 2.88950 R24 2.83392 -0.00000 0.00001 -0.00000 0.00000 2.83392 R25 2.05907 -0.00000 -0.00000 -0.00000 -0.00000 2.05907 R26 2.05670 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 -0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 0.00000 -0.00000 0.00000 2.05700 R29 2.58398 -0.00000 -0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69668 -0.00000 -0.00000 -0.00000 -0.00000 2.69667 R33 2.64352 0.00000 0.00000 -0.00000 0.00000 2.64353 R34 2.64236 0.00000 0.00000 -0.00000 0.00000 2.64236 R35 2.60987 -0.00000 -0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 -0.00000 -0.00000 0.00000 -0.00000 2.04203 R37 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R38 2.04119 -0.00000 0.00000 -0.00000 0.00000 2.04119 R39 2.64087 0.00000 0.00000 0.00000 0.00000 2.64087 R40 2.61221 -0.00000 -0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 0.00000 2.04143 R42 2.04024 -0.00000 -0.00000 0.00000 0.00000 2.04024 R43 2.62874 0.00000 -0.00000 0.00000 -0.00000 2.62874 R44 2.62673 -0.00000 0.00000 -0.00000 0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00001 2.61242 R46 2.03736 -0.00000 -0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 -0.00000 0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 0.00000 2.62292 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 0.00000 -0.00000 0.00000 -0.00000 2.60858 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85434 -0.00000 -0.00001 -0.00000 -0.00001 1.85432 A3 1.91575 0.00000 -0.00000 0.00000 0.00000 1.91575 A4 2.12735 0.00000 0.00000 0.00001 0.00002 2.12737 A5 2.23745 -0.00001 -0.00000 -0.00001 -0.00001 2.23743 A6 1.78478 -0.00000 0.00000 -0.00001 -0.00000 1.78478 A7 1.78531 -0.00000 0.00001 -0.00000 0.00000 1.78531 A8 1.95807 -0.00000 0.00000 -0.00001 -0.00000 1.95806 A9 2.01153 0.00000 -0.00000 0.00001 0.00000 2.01154 A10 2.12123 -0.00000 -0.00000 -0.00001 -0.00001 2.12122 A11 2.15039 0.00000 0.00001 0.00000 0.00001 2.15040 A12 1.92737 0.00000 -0.00000 -0.00000 -0.00000 1.92736 A13 2.13894 -0.00000 0.00001 -0.00000 0.00001 2.13895 A14 2.21680 0.00000 -0.00001 0.00000 -0.00001 2.21679 A15 1.97137 0.00000 -0.00000 0.00001 0.00001 1.97138 A16 1.87808 -0.00000 0.00000 -0.00001 -0.00001 1.87807 A17 1.88553 0.00000 0.00000 0.00001 0.00002 1.88555 A18 1.93273 -0.00000 -0.00000 -0.00001 -0.00001 1.93272 A19 1.89598 0.00000 -0.00000 0.00001 0.00000 1.89598 A20 1.89847 -0.00000 0.00000 -0.00001 -0.00001 1.89847 A21 1.91361 0.00000 -0.00000 0.00001 0.00000 1.91361 A22 1.92782 -0.00000 0.00001 -0.00001 0.00000 1.92782 A23 1.86735 0.00000 -0.00001 0.00002 0.00001 1.86737 A24 1.90083 0.00000 0.00000 -0.00001 -0.00001 1.90082 A25 1.93955 -0.00000 -0.00000 0.00000 -0.00000 1.93955 A26 1.91475 -0.00000 0.00000 -0.00001 -0.00001 1.91474 A27 1.94185 -0.00000 0.00000 -0.00001 -0.00001 1.94185 A28 1.91654 0.00000 0.00002 -0.00000 0.00002 1.91655 A29 1.87956 -0.00000 0.00000 -0.00001 -0.00001 1.87955 A30 1.91610 0.00000 -0.00002 0.00001 -0.00000 1.91610 A31 1.91166 0.00000 -0.00000 -0.00000 -0.00001 1.91165 A32 1.89729 -0.00000 -0.00000 0.00001 0.00001 1.89729 A33 1.91841 -0.00000 -0.00001 -0.00000 -0.00001 1.91839 A34 1.92618 -0.00000 0.00000 -0.00000 0.00000 1.92619 A35 1.92876 -0.00000 0.00001 -0.00000 0.00000 1.92876 A36 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Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000674 0.000006 NO RMS Displacement 0.000113 0.000004 NO Predicted change in Energy=-1.845136D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902544 8.103266 6.706953 2 9 0 -1.698192 11.030778 3.033231 3 9 0 2.321035 9.169842 -0.074321 4 8 0 1.177341 8.315469 4.492241 5 7 0 1.079632 11.286659 4.980866 6 7 0 2.365280 11.070409 5.326238 7 7 0 2.158901 13.024815 4.211921 8 7 0 -0.480492 7.326297 6.511768 9 7 0 3.576994 4.014855 12.028548 10 6 0 2.968344 12.140024 4.844771 11 6 0 0.977541 12.448174 4.315289 12 6 0 0.046819 10.313863 5.240791 13 6 0 0.063449 9.133676 4.239446 14 6 0 -1.258100 8.319225 4.395849 15 6 0 -1.262353 7.089513 3.487111 16 6 0 -1.427861 7.895371 5.824300 17 6 0 -2.170484 7.374966 8.072310 18 6 0 -0.877179 7.027893 7.795484 19 6 0 2.820712 4.525061 11.313038 20 6 0 0.069121 6.385348 8.712490 21 6 0 -0.209275 6.270877 10.078614 22 6 0 0.686449 5.659935 10.934078 23 6 0 1.889811 5.153165 10.432535 24 6 0 2.181298 5.264716 9.070341 25 6 0 1.275651 5.875398 8.223183 26 6 0 0.192654 9.629708 2.811824 27 6 0 1.221270 9.171731 1.994949 28 6 0 1.317583 9.628029 0.693548 29 6 0 0.423851 10.533379 0.153286 30 6 0 -0.604546 11.000284 0.960082 31 6 0 -0.698133 10.542367 2.258952 32 1 0 4.028987 12.289405 4.961351 33 1 0 0.037936 12.823992 3.946027 34 1 0 0.992065 7.854330 5.328268 35 1 0 -2.085157 8.974974 4.125247 36 1 0 -2.727296 7.232366 8.982054 37 1 0 -1.127415 6.672787 10.482563 38 1 0 0.464638 5.578114 11.988037 39 1 0 3.110554 4.872082 8.683918 40 1 0 1.494795 5.956538 7.169125 41 1 0 1.937697 8.464958 2.381677 42 1 0 0.534317 10.864797 -0.868257 43 1 0 -1.329154 11.713436 0.596232 44 1 0 -0.907637 10.831608 5.209273 45 1 0 0.198939 9.921077 6.243243 46 1 0 -0.411860 6.452213 3.721719 47 1 0 -2.177820 6.517948 3.627638 48 1 0 -1.197524 7.387297 2.442126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849436 0.000000 3 F 8.626067 5.410559 0.000000 4 O 4.647089 4.215484 4.784505 0.000000 5 N 5.382480 3.402214 5.619334 3.012685 0.000000 6 N 6.201635 4.665968 5.725396 3.113911 1.348680 7 N 7.487660 4.499185 5.767060 4.818711 2.185700 8 N 2.551101 5.225533 7.390790 2.793807 4.523507 9 N 9.328392 12.568472 13.214793 9.002751 10.430042 10 C 7.364133 5.127247 5.782599 4.237828 2.077014 11 C 6.297090 3.288196 5.641021 4.141314 1.342584 12 C 3.966752 2.903852 5.893323 2.414950 1.442426 13 C 3.993426 2.856104 4.868941 1.405035 2.493525 14 C 2.844650 3.066419 5.789316 2.437350 3.822682 15 C 3.753039 3.991182 5.463720 2.909529 5.033113 16 C 1.731180 4.206414 7.104381 2.956001 4.301132 17 C 1.711880 6.243424 9.474330 4.990929 5.951606 18 C 2.538391 6.275046 8.760728 4.097599 5.467016 19 C 8.171612 11.458624 12.308356 7.974405 9.425867 20 C 3.975452 7.547013 9.488550 4.771165 6.242516 21 C 4.688224 8.631973 10.857650 6.108242 7.266800 22 C 6.059647 9.846616 11.669454 6.984990 8.200935 23 C 6.749053 10.107908 11.256716 6.767190 8.246019 24 C 6.283981 9.205684 9.944565 5.592318 7.362151 25 C 4.971887 7.896663 8.988590 4.459095 6.311321 26 C 5.204066 2.363750 3.615428 2.349604 2.870010 27 C 6.352200 3.613495 2.343366 2.640376 3.661787 28 C 7.503027 4.066536 1.344052 4.021511 4.603125 29 C 7.740859 3.611725 2.347413 4.930863 4.929808 30 C 6.833743 2.344129 3.602712 4.781162 4.368658 31 C 5.531126 1.355792 4.055042 3.669340 3.335150 32 H 8.283539 6.172712 6.164963 4.913666 3.115217 33 H 6.209218 2.657622 5.893094 4.682241 2.125892 34 H 4.138927 4.753368 5.717054 0.972583 3.450976 35 H 2.844855 2.359782 6.090064 3.348660 4.011466 36 H 2.442389 7.132705 10.547862 6.047951 6.851240 37 H 4.410509 8.649302 11.383097 6.625274 7.511827 38 H 6.753085 10.705043 12.721919 8.011742 9.059037 39 H 7.106778 9.642813 9.787790 5.758852 7.680107 40 H 4.915143 7.283454 7.967152 3.582044 5.776766 41 H 6.501289 4.497515 2.583745 2.248326 3.931164 42 H 8.764809 4.498139 2.587580 5.970552 5.889615 43 H 7.269786 2.557572 4.499266 5.745223 5.020896 44 H 3.696830 2.323749 6.411096 3.345477 2.051457 45 H 3.624729 3.890337 6.706658 2.569290 2.057676 46 H 4.223873 4.805406 5.409634 2.567292 5.213623 47 H 3.538451 4.577007 6.401308 3.903296 5.931510 48 H 4.648490 3.724920 4.678699 3.271767 5.180315 6 7 8 9 10 6 N 0.000000 7 N 2.259203 0.000000 8 N 4.849976 6.687959 0.000000 9 N 9.806632 12.012078 7.606819 0.000000 10 C 1.318929 1.355932 6.151855 10.862572 0.000000 11 C 2.201380 1.318640 5.760556 11.720597 2.082931 12 C 2.440270 3.587300 3.289224 9.910262 3.467996 13 C 3.198511 4.419574 2.953970 9.960795 4.224093 14 C 4.643653 5.818273 2.463269 10.008188 5.715143 15 C 5.691190 6.888987 3.133037 10.287319 6.726789 16 C 4.971604 6.463422 1.301525 8.865646 6.188956 17 C 6.462999 8.097343 2.300812 7.744396 7.715591 18 C 5.740439 7.617268 1.376348 6.843748 7.044759 19 C 8.882047 11.095480 6.465065 1.159408 9.992394 20 C 6.220035 8.288837 2.455736 5.377792 7.515387 21 C 7.228341 9.254297 3.729593 4.819513 8.481584 22 C 7.971170 10.079532 4.867786 3.501343 9.180318 23 C 7.830332 10.036499 5.070823 2.586425 9.011244 24 C 6.910732 9.155538 4.228656 3.501587 8.108313 25 C 6.047124 8.245272 2.849225 4.820644 7.316038 26 C 3.621906 4.165711 4.410036 11.310541 4.258992 27 C 4.001403 4.543168 5.167521 11.524579 4.470405 28 C 4.963864 4.962350 6.510202 12.848925 5.125210 29 C 5.551305 5.068547 7.178684 13.908822 5.573669 30 C 5.280919 4.723327 6.658438 13.740176 5.399570 31 C 4.367100 4.259023 5.336377 12.503204 4.762564 32 H 2.094521 2.144690 6.882706 10.891178 1.077437 33 H 3.224371 2.146980 6.089044 12.468079 3.140517 34 H 3.496982 5.416794 1.961610 8.143535 4.744114 35 H 5.063557 5.866920 3.314901 10.914435 6.006091 36 H 7.350502 8.954415 3.340548 7.705684 8.581522 37 H 7.624020 9.511524 4.075880 5.620154 8.857235 38 H 8.840662 10.899168 5.825714 3.483128 10.017657 39 H 7.088632 9.347270 4.861791 3.484100 8.220843 40 H 5.505056 7.690684 2.492010 5.632023 6.768269 41 H 3.954952 4.918437 4.919536 10.749550 4.542596 42 H 6.462698 5.754403 8.247156 14.916674 6.339509 43 H 6.036164 5.192248 7.413554 14.629979 6.058097 44 H 3.283700 3.899810 3.763795 10.634027 4.107072 45 H 2.618185 4.195344 2.695666 8.931095 3.814322 46 H 5.622697 7.074476 2.924569 9.531793 6.711052 47 H 6.652059 7.841419 3.442754 10.486117 7.718299 48 H 5.880220 6.795541 4.132777 11.228040 6.761329 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439072 1.547841 0.000000 14 C 4.696041 2.528897 1.560219 0.000000 15 C 5.866707 3.896891 2.549973 1.529057 0.000000 16 C 5.365733 2.892105 2.503831 1.499648 2.477752 17 C 7.054269 4.644465 4.772250 3.903900 4.682973 18 C 6.703073 4.263547 4.238456 3.656523 4.325995 19 C 10.730400 8.836114 8.881303 8.881436 9.192006 20 C 7.544433 5.242750 5.249902 4.912717 5.438130 21 C 8.531321 6.309981 6.508908 6.131035 6.725106 22 C 9.485425 7.381171 7.567899 7.321307 7.829357 23 C 9.563999 7.548750 7.585144 7.508319 7.869211 24 C 8.698369 6.686953 6.541535 6.558229 6.808896 25 C 7.652573 5.486771 5.287340 5.200064 5.508712 26 C 3.289408 2.527690 1.516854 2.516185 3.004272 27 C 4.022246 3.635835 2.525820 3.555048 3.567992 28 C 4.602809 4.771019 3.793498 4.696184 4.572103 29 C 4.614681 5.106177 4.334254 5.072551 5.081131 30 C 3.982060 4.384053 3.832059 4.406780 4.702417 31 C 3.266268 3.081968 2.546914 3.134047 3.707954 32 H 3.123128 4.454044 5.119108 6.635918 7.563765 33 H 1.077243 2.824401 3.702051 4.709031 5.897933 34 H 4.704226 2.636370 1.919528 2.479673 3.009519 35 H 4.634582 2.753613 2.157483 1.089612 2.153877 36 H 7.918912 5.584657 5.821990 4.936910 5.688661 37 H 8.707537 6.489410 6.815471 6.306816 7.009153 38 H 10.311734 8.253922 8.534849 8.253656 8.805258 39 H 9.001769 7.131240 6.870180 7.025345 7.144656 40 H 7.110082 4.980099 4.552579 4.566375 4.737375 41 H 4.530648 3.894663 2.722369 3.780376 3.654333 42 H 5.438077 6.153182 5.413605 6.115840 6.037385 43 H 4.437574 5.042225 4.676271 5.095371 5.453651 44 H 2.639392 1.086296 2.183242 2.663935 4.134603 45 H 3.272529 1.087351 2.157211 2.846358 4.213003 46 H 6.183390 4.174962 2.772040 2.157849 1.088362 47 H 6.752536 4.686177 3.498518 2.163477 1.088354 48 H 5.818258 4.236238 2.805397 2.165455 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.424017 0.000000 18 C 2.222912 1.367381 0.000000 19 C 7.715933 6.598206 5.684343 0.000000 20 C 3.586471 2.530812 1.466032 4.218385 0.000000 21 C 4.714141 3.015064 2.496368 3.708437 1.398893 22 C 5.964672 4.392393 3.763909 2.446759 2.417182 23 C 6.305749 5.195484 4.257332 1.427018 2.791368 24 C 5.521156 4.938343 3.753443 2.446555 2.417677 25 C 4.140520 3.761292 2.479082 3.709155 1.398279 26 C 3.835232 6.192011 5.722836 10.258400 6.734909 27 C 4.828139 7.187954 6.530371 10.534541 7.363202 28 C 6.071588 8.466938 7.874972 11.877426 8.739398 29 C 6.522908 8.911627 8.507897 12.899027 9.517982 30 C 5.829147 8.135041 7.910559 12.682453 9.047171 31 C 4.500088 6.781989 6.560241 11.426579 7.714768 32 H 7.058995 8.500778 7.732159 10.103905 8.038002 33 H 5.474283 7.182981 7.017872 11.440672 8.011011 34 H 2.470582 4.214413 3.203783 7.088403 3.802985 35 H 2.117631 4.259884 4.326774 9.774130 5.691211 36 H 3.478436 1.076107 2.207416 6.598741 2.934289 37 H 4.825391 2.718524 2.721969 4.570571 2.155801 38 H 6.851488 5.050294 4.634634 2.667514 3.396655 39 H 6.157508 5.876041 4.619400 2.667715 3.397220 40 H 3.756268 4.032611 2.677011 4.580306 2.144388 41 H 4.847996 7.102714 6.268811 9.801618 6.920661 42 H 7.580102 9.971390 9.579904 13.921343 10.586434 43 H 6.474570 8.684578 8.601617 13.555223 9.809044 44 H 3.044729 4.662632 4.599746 9.535673 5.744198 45 H 2.631630 3.929673 3.455140 7.854521 4.314558 46 H 2.745143 4.782455 4.140470 8.472990 5.014341 47 H 2.699084 4.526549 4.395754 9.382020 5.560760 48 H 3.427871 5.713649 5.374964 10.150453 6.475011 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404309 1.398729 0.000000 24 C 2.782771 2.421629 1.397491 0.000000 25 C 2.409157 2.782541 2.404173 1.382319 0.000000 26 C 8.015581 9.053946 8.999723 7.885233 6.674619 27 C 8.706725 9.619084 9.369561 8.139263 7.046961 28 C 10.083711 11.000570 10.733113 9.484470 8.413049 29 C 10.820440 11.834056 11.694387 10.505299 9.356580 30 C 10.279648 11.387124 11.407804 10.316684 9.085826 31 C 8.923661 10.050523 10.126618 9.085138 7.826140 32 H 8.965039 9.528688 9.243151 8.345299 7.704537 33 H 8.978478 10.028815 10.214980 9.380579 8.252815 34 H 5.149401 6.027758 5.844294 4.703560 3.518113 35 H 6.802474 8.064208 8.377856 7.511498 6.139664 36 H 2.909868 4.235161 5.267319 5.289020 4.294279 37 H 1.080595 2.125990 3.378669 3.863239 3.393428 38 H 2.140088 1.080151 2.152043 3.399720 3.862674 39 H 3.863039 3.400032 2.151018 1.080278 2.141446 40 H 3.386413 3.862158 3.383975 2.136475 1.079651 41 H 8.286515 9.087207 8.705548 7.418835 6.423964 42 H 11.895000 12.899955 12.734519 11.526022 10.397016 43 H 10.990503 12.148192 12.253642 11.212483 9.951787 44 H 6.708089 7.877861 8.206880 7.445780 6.197936 45 H 5.310430 6.356015 6.568272 5.796889 4.631089 46 H 6.362707 7.338399 7.212507 6.061548 4.841857 47 H 6.749171 7.894573 8.044555 7.084879 5.784320 48 H 7.780681 8.868280 8.852661 7.736603 6.467074 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398449 1.382435 0.000000 29 C 2.817427 2.425218 1.382135 0.000000 30 C 2.437817 2.783552 2.376700 1.387991 0.000000 31 C 1.390005 2.373278 2.711017 2.385951 1.380403 32 H 5.139252 5.138357 5.713910 6.260840 6.256326 33 H 3.393200 4.306506 4.736063 4.447552 3.557325 34 H 3.181748 3.591532 4.973188 5.854965 5.614913 35 H 2.709646 3.938190 4.876646 4.949770 4.038857 36 H 7.234991 8.256631 9.528881 9.938489 9.113469 37 H 8.326236 9.154269 10.513624 11.135734 10.472740 38 H 10.034555 10.646520 12.028916 12.830341 12.335270 39 H 8.101274 8.173047 9.469942 10.584911 10.536341 40 H 5.845838 6.097900 7.446096 8.444903 8.270358 41 H 2.141692 1.078125 2.141741 3.396443 3.861581 42 H 3.896815 3.396516 2.140639 1.079625 2.158283 43 H 3.400980 3.862814 3.370995 2.159112 1.079828 44 H 2.898787 4.197537 5.176096 5.236870 4.263325 45 H 3.443773 4.433361 5.668894 6.124792 5.451795 46 H 3.360033 3.611735 4.716630 5.485257 5.324352 47 H 3.995967 4.611079 5.522620 5.912994 5.448154 48 H 2.664147 3.038871 3.795282 4.214911 3.949906 31 32 33 34 35 31 C 0.000000 32 H 5.718458 0.000000 33 H 2.931523 4.152729 0.000000 34 H 4.416222 5.387710 5.245808 0.000000 35 H 2.804214 7.004804 4.399385 3.488896 0.000000 36 H 7.763614 9.348104 8.017129 5.250775 5.199769 37 H 9.098665 9.413749 9.051060 5.696929 6.828822 38 H 10.984122 10.349895 10.833225 7.057752 8.936642 39 H 9.377548 8.349713 9.753024 4.964089 8.038073 40 H 7.067429 7.169491 7.724812 2.691301 5.584998 41 H 3.358316 5.065038 5.005743 3.154281 4.414012 42 H 3.376734 6.944534 5.221318 6.904301 5.947113 43 H 2.129373 6.935104 3.784625 6.532452 4.530415 44 H 2.971859 5.153338 2.541553 3.533725 2.451276 45 H 4.131018 4.682040 3.705407 2.395344 3.255474 46 H 4.353275 7.438455 6.391573 2.553025 3.054027 47 H 4.500969 8.579799 6.691572 3.837477 2.508620 48 H 3.199596 7.595629 5.774577 3.652703 2.478207 36 37 38 39 40 36 H 0.000000 37 H 2.263687 0.000000 38 H 4.686248 2.449366 0.000000 39 H 6.303992 4.943485 4.291452 0.000000 40 H 4.768700 4.285775 4.942302 2.466033 0.000000 41 H 8.175966 8.844837 10.138340 7.348646 5.422913 42 H 10.993693 12.213739 13.901013 11.566922 9.466416 43 H 9.610244 11.099026 13.062660 11.485896 9.182564 44 H 5.522642 6.719500 8.685274 7.983418 5.777456 45 H 4.826292 5.502948 7.206565 6.318762 4.272478 46 H 5.800087 6.802183 8.358487 6.287100 3.970596 47 H 5.429741 6.936665 8.818285 7.499449 5.132778 48 H 6.718249 8.072427 9.856995 7.990357 5.624960 41 42 43 44 45 41 H 0.000000 42 H 4.276771 0.000000 43 H 4.940925 2.517428 0.000000 44 H 4.657494 6.246335 4.715447 0.000000 45 H 4.478309 7.181679 6.118525 1.767108 0.000000 46 H 3.371538 6.436927 6.187938 4.651636 4.331764 47 H 4.720248 6.816440 6.074764 4.766822 4.906287 48 H 3.315813 5.104009 4.705330 4.427688 4.776886 46 47 48 46 H 0.000000 47 H 1.769686 0.000000 48 H 1.768901 1.766971 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389094 0.0704133 0.0657433 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6388222360 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5989704513 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= 0.000034 -0.000016 0.000001 Rot= 1.000000 0.000000 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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3280. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1301 829. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3280. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2746 2630. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 A.U. after 5 cycles NFock= 5 Conv=0.44D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000152 0.000005998 0.000001553 2 9 0.000003001 0.000003349 0.000001750 3 9 -0.000003183 -0.000002179 -0.000000629 4 8 -0.000004082 -0.000001043 -0.000001702 5 7 0.000006802 0.000001319 0.000003328 6 7 0.000003659 -0.000005472 -0.000005784 7 7 0.000006776 -0.000000077 0.000001376 8 7 -0.000000205 0.000000247 0.000001284 9 7 -0.000002707 -0.000007422 -0.000002288 10 6 0.000006514 -0.000005907 0.000001074 11 6 0.000007032 -0.000001512 -0.000001893 12 6 0.000002754 0.000001772 0.000002290 13 6 0.000004438 -0.000001209 0.000000979 14 6 -0.000004058 0.000001186 0.000001042 15 6 -0.000002635 0.000002888 0.000000033 16 6 -0.000000697 0.000005579 0.000000138 17 6 0.000000273 0.000003687 0.000000864 18 6 -0.000000984 0.000002414 -0.000000004 19 6 -0.000004385 -0.000006244 -0.000003835 20 6 -0.000001145 -0.000000277 0.000000107 21 6 -0.000001176 0.000000194 -0.000000665 22 6 -0.000000456 -0.000002299 0.000000035 23 6 -0.000002872 -0.000003460 -0.000002173 24 6 -0.000002241 -0.000004776 -0.000001366 25 6 -0.000003608 -0.000002072 -0.000001152 26 6 -0.000001285 0.000001791 0.000000554 27 6 -0.000002190 0.000000324 -0.000001384 28 6 0.000000860 -0.000002033 -0.000000159 29 6 -0.000001801 0.000001756 0.000001044 30 6 0.000001822 0.000002820 -0.000000123 31 6 0.000002284 0.000001947 0.000003204 32 1 0.000006491 -0.000006693 -0.000001963 33 1 0.000006142 -0.000000613 0.000000248 34 1 -0.000000421 -0.000001131 -0.000000008 35 1 -0.000000085 0.000005219 0.000001713 36 1 -0.000000138 0.000004659 0.000001399 37 1 0.000000052 0.000001612 0.000000422 38 1 -0.000000730 -0.000001744 -0.000001064 39 1 -0.000004758 -0.000005761 -0.000002609 40 1 -0.000003848 -0.000002505 -0.000001282 41 1 -0.000001909 -0.000002854 -0.000001327 42 1 -0.000000256 0.000001132 0.000000234 43 1 0.000002631 0.000004063 0.000001799 44 1 0.000004026 0.000001970 0.000001307 45 1 0.000001944 0.000000719 0.000001019 46 1 -0.000005532 0.000001690 -0.000000079 47 1 -0.000005335 0.000004872 0.000001241 48 1 -0.000004627 0.000004075 0.000001449 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007422 RMS 0.000002996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002400 RMS 0.000000631 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= -1.68D-09 DEPred=-1.85D-09 R= 9.09D-01 Trust test= 9.09D-01 RLast= 6.12D-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 --- 0.00210 0.00266 0.00351 0.00515 0.00788 Eigenvalues --- 0.01001 0.01170 0.01344 0.01681 0.01764 Eigenvalues --- 0.01846 0.01895 0.01930 0.02117 0.02123 Eigenvalues --- 0.02183 0.02192 0.02226 0.02228 0.02237 Eigenvalues --- 0.02253 0.02256 0.02262 0.02267 0.02282 Eigenvalues --- 0.02297 0.02304 0.02313 0.02318 0.02395 Eigenvalues --- 0.02494 0.02539 0.02736 0.03350 0.03919 Eigenvalues --- 0.04502 0.04756 0.04970 0.05399 0.05486 Eigenvalues --- 0.05647 0.05697 0.06013 0.06443 0.06898 Eigenvalues --- 0.07489 0.08277 0.08482 0.09654 0.12731 Eigenvalues --- 0.15633 0.15745 0.15869 0.15967 0.15980 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16010 Eigenvalues --- 0.16036 0.16125 0.16245 0.16293 0.16944 Eigenvalues --- 0.19092 0.19658 0.21261 0.22039 0.22322 Eigenvalues --- 0.22521 0.22957 0.23166 0.23571 0.23909 Eigenvalues --- 0.24055 0.24639 0.24826 0.24989 0.25038 Eigenvalues --- 0.25066 0.25352 0.25792 0.25936 0.26548 Eigenvalues --- 0.29441 0.29937 0.30490 0.30980 0.31864 Eigenvalues --- 0.33550 0.34216 0.34649 0.34952 0.35021 Eigenvalues --- 0.35080 0.35121 0.35320 0.35833 0.35949 Eigenvalues --- 0.35973 0.35996 0.36029 0.36032 0.36199 Eigenvalues --- 0.36370 0.36442 0.36505 0.36834 0.38330 Eigenvalues --- 0.39050 0.40547 0.41234 0.42180 0.42925 Eigenvalues --- 0.43313 0.43944 0.46094 0.46142 0.46825 Eigenvalues --- 0.47266 0.47501 0.47789 0.47851 0.48401 Eigenvalues --- 0.48848 0.49753 0.50067 0.52327 0.53166 Eigenvalues --- 0.53521 0.53764 0.54534 0.56086 0.60192 Eigenvalues --- 0.64352 0.67070 1.28615 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-5.16986771D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.10153502D-03 Quartic linear search produced a step of -0.06146. Iteration 1 RMS(Cart)= 0.00004606 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 -0.00000 0.00000 -0.00000 -0.00000 3.27145 R2 3.23498 -0.00000 -0.00000 0.00000 -0.00000 3.23498 R3 2.56207 -0.00000 -0.00000 0.00000 0.00000 2.56208 R4 2.53989 -0.00000 0.00000 -0.00001 -0.00001 2.53988 R5 2.65513 -0.00000 0.00000 -0.00001 -0.00001 2.65512 R6 1.83792 0.00000 -0.00000 0.00000 0.00000 1.83792 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54863 R8 2.53712 -0.00000 -0.00000 0.00000 0.00000 2.53712 R9 2.72579 0.00000 0.00000 -0.00000 -0.00000 2.72579 R10 2.49241 -0.00000 -0.00000 0.00000 0.00000 2.49241 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49187 0.00000 0.00000 -0.00000 -0.00000 2.49187 R13 2.45953 0.00000 -0.00000 0.00000 0.00000 2.45953 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19096 0.00000 -0.00000 0.00000 0.00000 2.19096 R16 2.03606 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0.00000 2.64237 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64321 -0.00000 -0.00000 0.00000 0.00000 2.64322 R38 2.04119 -0.00000 -0.00000 -0.00000 -0.00000 2.04119 R39 2.64087 -0.00000 -0.00000 0.00000 0.00000 2.64087 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 -0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 -0.00000 -0.00000 -0.00000 2.04024 R43 2.62874 0.00000 0.00000 -0.00000 -0.00000 2.62874 R44 2.62673 -0.00000 -0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 -0.00000 -0.00000 0.00000 0.00000 2.61243 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 -0.00000 -0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 0.00000 -0.00000 0.00000 0.00000 2.04020 R50 2.60858 0.00000 0.00000 0.00000 0.00000 2.60858 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 -0.00000 -0.00000 -0.00000 -0.00000 1.56208 A2 1.85432 0.00000 0.00000 0.00000 0.00000 1.85433 A3 1.91575 0.00000 -0.00000 -0.00000 -0.00000 1.91575 A4 2.12737 0.00000 -0.00000 0.00001 0.00001 2.12737 A5 2.23743 -0.00000 0.00000 -0.00001 -0.00001 2.23743 A6 1.78478 0.00000 0.00000 0.00000 0.00000 1.78478 A7 1.78531 -0.00000 -0.00000 -0.00000 -0.00000 1.78531 A8 1.95806 -0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01154 0.00000 -0.00000 -0.00000 -0.00000 2.01153 A10 2.12122 0.00000 0.00000 -0.00000 -0.00000 2.12122 A11 2.15040 -0.00000 -0.00000 0.00000 0.00000 2.15040 A12 1.92736 0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13895 -0.00000 -0.00000 -0.00000 -0.00000 2.13895 A14 2.21679 0.00000 0.00000 0.00000 0.00000 2.21680 A15 1.97138 -0.00000 -0.00000 0.00000 0.00000 1.97138 A16 1.87807 -0.00000 0.00000 -0.00000 -0.00000 1.87806 A17 1.88555 0.00000 -0.00000 0.00001 0.00001 1.88556 A18 1.93272 -0.00000 0.00000 -0.00001 -0.00001 1.93272 A19 1.89598 0.00000 -0.00000 0.00000 0.00000 1.89599 A20 1.89847 -0.00000 0.00000 -0.00001 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0.00000 -0.00453 D118 3.13423 0.00000 -0.00000 -0.00000 -0.00000 3.13423 D119 3.14144 0.00000 -0.00000 0.00000 0.00000 3.14144 D120 -0.00298 0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12265 0.00000 0.00000 -0.00000 -0.00000 3.12265 D122 0.00188 -0.00000 -0.00000 0.00000 0.00000 0.00188 D123 -0.01618 0.00000 0.00000 -0.00000 0.00000 -0.01618 D124 -3.13695 -0.00000 -0.00000 0.00000 0.00000 -3.13694 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000294 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-6.129540D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902551 8.103223 6.706941 2 9 0 -1.698163 11.030781 3.033250 3 9 0 2.321040 9.169825 -0.074322 4 8 0 1.177350 8.315439 4.492240 5 7 0 1.079646 11.286668 4.980836 6 7 0 2.365322 11.070416 5.326092 7 7 0 2.158824 13.024897 4.211927 8 7 0 -0.480477 7.326310 6.511780 9 7 0 3.576973 4.014849 12.028575 10 6 0 2.968328 12.140086 4.844673 11 6 0 0.977491 12.448206 4.315305 12 6 0 0.046861 10.313857 5.240801 13 6 0 0.063473 9.133662 4.239456 14 6 0 -1.258089 8.319236 4.395860 15 6 0 -1.262372 7.089533 3.487105 16 6 0 -1.427851 7.895377 5.824308 17 6 0 -2.170493 7.374924 8.072299 18 6 0 -0.877177 7.027883 7.795487 19 6 0 2.820690 4.525048 11.313062 20 6 0 0.069120 6.385339 8.712498 21 6 0 -0.209279 6.270883 10.078623 22 6 0 0.686439 5.659939 10.934092 23 6 0 1.889797 5.153153 10.432551 24 6 0 2.181285 5.264687 9.070357 25 6 0 1.275644 5.875371 8.223193 26 6 0 0.192672 9.629699 2.811832 27 6 0 1.221280 9.171716 1.994950 28 6 0 1.317596 9.628018 0.693551 29 6 0 0.423868 10.533378 0.153298 30 6 0 -0.604522 11.000288 0.960098 31 6 0 -0.698109 10.542365 2.258967 32 1 0 4.028976 12.289481 4.961195 33 1 0 0.037854 12.824012 3.946109 34 1 0 0.992086 7.854320 5.328282 35 1 0 -2.085134 8.975003 4.125267 36 1 0 -2.727318 7.232296 8.982031 37 1 0 -1.127416 6.672804 10.482566 38 1 0 0.464627 5.578128 11.988052 39 1 0 3.110536 4.872037 8.683937 40 1 0 1.494786 5.956495 7.169134 41 1 0 1.937701 8.464933 2.381675 42 1 0 0.534335 10.864801 -0.868243 43 1 0 -1.329124 11.713448 0.596253 44 1 0 -0.907604 10.831585 5.209306 45 1 0 0.199005 9.921079 6.243253 46 1 0 -0.411860 6.452241 3.721664 47 1 0 -2.177826 6.517957 3.627668 48 1 0 -1.197598 7.387337 2.442122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849448 0.000000 3 F 8.626069 5.410559 0.000000 4 O 4.647099 4.215485 4.784505 0.000000 5 N 5.382532 3.402175 5.619315 3.012719 0.000000 6 N 6.201731 4.665898 5.725266 3.113918 1.348677 7 N 7.487689 4.499125 5.767134 4.818803 2.185700 8 N 2.551103 5.225518 7.390790 2.793798 4.523517 9 N 9.328388 12.568462 13.214812 9.002755 10.430083 10 C 7.364206 5.127178 5.782555 4.237893 2.077013 11 C 6.297104 3.288143 5.641075 4.141378 1.342586 12 C 3.966799 2.903854 5.893321 2.414958 1.442425 13 C 3.993443 2.856108 4.868942 1.405031 2.493528 14 C 2.844646 3.066406 5.789317 2.437349 3.822676 15 C 3.753012 3.991157 5.463718 2.909534 5.033112 16 C 1.731179 4.206404 7.104382 2.955999 4.301144 17 C 1.711880 6.243429 9.474333 4.990936 5.951663 18 C 2.538391 6.275039 8.760730 4.097599 5.467053 19 C 8.171608 11.458616 12.308375 7.974411 9.425912 20 C 3.975452 7.547005 9.488557 4.771167 6.242555 21 C 4.688222 8.631958 10.857655 6.108242 7.266833 22 C 6.059645 9.846602 11.669464 6.984993 8.200972 23 C 6.749051 10.107899 11.256732 6.767195 8.246063 24 C 6.283981 9.205684 9.944585 5.592327 7.362204 25 C 4.971887 7.896663 8.988606 4.459103 6.311373 26 C 5.204076 2.363750 3.615428 2.349604 2.869990 27 C 6.352206 3.613494 2.343366 2.640378 3.661775 28 C 7.503033 4.066539 1.344049 4.021514 4.603102 29 C 7.740862 3.611724 2.347413 4.930863 4.929767 30 C 6.833749 2.344129 3.602712 4.781162 4.368612 31 C 5.531134 1.355792 4.055042 3.669340 3.335112 32 H 8.283625 6.172635 6.164879 4.913726 3.115215 33 H 6.209189 2.657583 5.893207 4.682301 2.125892 34 H 4.138943 4.753368 5.717062 0.972583 3.450999 35 H 2.844856 2.359761 6.090063 3.348656 4.011436 36 H 2.442387 7.132716 10.547865 6.047962 6.851311 37 H 4.410504 8.649279 11.383094 6.625269 7.511850 38 H 6.753083 10.705025 12.721926 8.011743 9.059070 39 H 7.106778 9.642820 9.787818 5.758867 7.680167 40 H 4.915143 7.283463 7.967172 3.582058 5.776827 41 H 6.501292 4.497514 2.583746 2.248325 3.931168 42 H 8.764811 4.498138 2.587580 5.970553 5.889572 43 H 7.269794 2.557573 4.499265 5.745224 5.020845 44 H 3.696847 2.323765 6.411109 3.345476 2.051454 45 H 3.624811 3.890348 6.706651 2.569296 2.057683 46 H 4.223880 4.805364 5.409576 2.567271 5.213615 47 H 3.538392 4.577006 6.401322 3.903285 5.931508 48 H 4.648445 3.724873 4.678735 3.271809 5.180317 6 7 8 9 10 6 N 0.000000 7 N 2.259204 0.000000 8 N 4.850026 6.687984 0.000000 9 N 9.806753 12.012165 7.606819 0.000000 10 C 1.318929 1.355933 6.151905 10.862706 0.000000 11 C 2.201379 1.318639 5.760555 11.720638 2.082931 12 C 2.440271 3.587298 3.289211 9.910251 3.467997 13 C 3.198484 4.419611 2.953957 9.960788 4.224104 14 C 4.643645 5.818279 2.463270 10.008192 5.715150 15 C 5.691175 6.889013 3.133063 10.287354 6.726805 16 C 4.971645 6.463435 1.301527 8.865647 6.188993 17 C 6.463122 8.097386 2.300813 7.744391 7.715687 18 C 5.740539 7.617308 1.376347 6.843747 7.044845 19 C 8.882173 11.095567 6.465066 1.159408 9.992529 20 C 6.220148 8.288892 2.455737 5.377790 7.515490 21 C 7.228461 9.254336 3.729590 4.819513 8.481684 22 C 7.971297 10.079584 4.867784 3.501343 9.180432 23 C 7.830457 10.036578 5.070824 2.586425 9.011373 24 C 6.910852 9.155638 4.228662 3.501585 8.108449 25 C 6.047238 8.245361 2.849231 4.820642 7.316162 26 C 3.621819 4.165740 4.410028 11.310543 4.258961 27 C 4.001299 4.543235 5.167519 11.524591 4.470382 28 C 4.963736 4.962402 6.510201 12.848938 5.125155 29 C 5.551166 5.068551 7.178678 13.908828 5.573579 30 C 5.280795 4.723296 6.658429 13.740176 5.399474 31 C 4.367002 4.259001 5.336365 12.503201 4.762494 32 H 2.094520 2.144693 6.882772 10.891359 1.077437 33 H 3.224370 2.146981 6.089012 12.468078 3.140517 34 H 3.497007 5.416862 1.961607 8.143532 4.744176 35 H 5.063526 5.866884 3.314899 10.914433 6.006061 36 H 7.350649 8.954468 3.340549 7.705679 8.581638 37 H 7.624135 9.511538 4.075872 5.620155 8.857320 38 H 8.840791 10.899210 5.825711 3.483128 10.017768 39 H 7.088749 9.347393 4.861799 3.484098 8.220992 40 H 5.505163 7.690795 2.492021 5.632021 6.768400 41 H 3.954869 4.918535 4.919534 10.749565 4.542609 42 H 6.462552 5.754400 8.247152 14.916683 6.339408 43 H 6.036042 5.192185 7.413545 14.629976 6.057986 44 H 3.283707 3.899791 3.763752 10.633991 4.107065 45 H 2.618223 4.195338 2.695668 8.931079 3.814338 46 H 5.622675 7.074502 2.924629 9.531864 6.711066 47 H 6.652047 7.841439 3.442751 10.486111 7.718312 48 H 5.880200 6.795577 4.132809 11.228102 6.761347 11 12 13 14 15 11 C 0.000000 12 C 2.505606 0.000000 13 C 3.439096 1.547846 0.000000 14 C 4.696030 2.528899 1.560218 0.000000 15 C 5.866709 3.896897 2.549973 1.529060 0.000000 16 C 5.365726 2.892110 2.503828 1.499647 2.477759 17 C 7.054290 4.644499 4.772259 3.903897 4.682963 18 C 6.703086 4.263554 4.238453 3.656521 4.326006 19 C 10.730443 8.836107 8.881298 8.881440 9.192039 20 C 7.544455 5.242750 5.249897 4.912719 5.438152 21 C 8.531329 6.309974 6.508899 6.131032 6.725125 22 C 9.485442 7.381163 7.567892 7.321306 7.829382 23 C 9.564037 7.548745 7.585139 7.508323 7.869242 24 C 8.698424 6.686956 6.541536 6.558238 6.808931 25 C 7.652623 5.486778 5.287342 5.200073 5.508743 26 C 3.289430 2.527691 1.516857 2.516181 3.004262 27 C 4.022296 3.635835 2.525821 3.555048 3.567988 28 C 4.602851 4.771020 3.793502 4.696186 4.572099 29 C 4.614690 5.106174 4.334256 5.072548 5.081117 30 C 3.982041 4.384051 3.832062 4.406773 4.702396 31 C 3.266251 3.081969 2.546917 3.134038 3.707932 32 H 3.123128 4.454045 5.119112 6.635926 7.563780 33 H 1.077243 2.824392 3.702079 4.709008 5.897925 34 H 4.704266 2.636366 1.919525 2.479686 3.009553 35 H 4.634536 2.753606 2.157481 1.089611 2.153877 36 H 7.918942 5.584701 5.822003 4.936905 5.688643 37 H 8.707526 6.489398 6.815457 6.306806 7.009162 38 H 10.311743 8.253911 8.534839 8.253653 8.805281 39 H 9.001842 7.131248 6.870186 7.025359 7.144696 40 H 7.110150 4.980116 4.552588 4.566389 4.737408 41 H 4.530716 3.894662 2.722366 3.780376 3.654335 42 H 5.438082 6.153177 5.413608 6.115838 6.037372 43 H 4.437533 5.042224 4.676276 5.095364 5.453629 44 H 2.639372 1.086296 2.183241 2.663913 4.134585 45 H 3.272521 1.087351 2.157219 2.846381 4.213030 46 H 6.183389 4.174959 2.772016 2.157850 1.088361 47 H 6.752534 4.686180 3.498517 2.163479 1.088353 48 H 5.818266 4.236248 2.805417 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424016 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715934 6.598200 5.684342 0.000000 20 C 3.586472 2.530810 1.466033 4.218382 0.000000 21 C 4.714138 3.015063 2.496367 3.708435 1.398894 22 C 5.964670 4.392390 3.763909 2.446758 2.417182 23 C 6.305750 5.195480 4.257331 1.427017 2.791367 24 C 5.521162 4.938339 3.753445 2.446555 2.417678 25 C 4.140527 3.761288 2.479084 3.709154 1.398280 26 C 3.835229 6.192017 5.722834 10.258403 6.734909 27 C 4.828139 7.187959 6.530373 10.534554 7.363207 28 C 6.071590 8.466943 7.874975 11.877441 8.739404 29 C 6.522904 8.911629 8.507894 12.899035 9.517982 30 C 5.829141 8.135044 7.910555 12.682455 9.047168 31 C 4.500081 6.781993 6.560236 11.426577 7.714763 32 H 7.059042 8.500898 7.732268 10.104087 8.038136 33 H 5.474246 7.182953 7.017842 11.440671 8.010990 34 H 2.470591 4.214423 3.203786 7.088402 3.802985 35 H 2.117629 4.259883 4.326771 9.774129 5.691209 36 H 3.478434 1.076107 2.207417 6.598734 2.934289 37 H 4.825382 2.718523 2.721965 4.570571 2.155800 38 H 6.851485 5.050292 4.634634 2.667512 3.396655 39 H 6.157517 5.876037 4.619402 2.667716 3.397221 40 H 3.756278 4.032607 2.677013 4.580306 2.144388 41 H 4.847995 7.102717 6.268812 9.801634 6.920667 42 H 7.580099 9.971391 9.579902 13.921353 10.586435 43 H 6.474564 8.684582 8.601613 13.555222 9.809040 44 H 3.044701 4.662631 4.599718 9.535639 5.744167 45 H 2.631661 3.929737 3.455167 7.854510 4.314568 46 H 2.745176 4.782485 4.140521 8.473061 5.014403 47 H 2.699070 4.526499 4.395728 9.382011 5.560742 48 H 3.427872 5.713631 5.374978 10.150512 6.475044 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404309 1.398730 0.000000 24 C 2.782773 2.421631 1.397491 0.000000 25 C 2.409158 2.782543 2.404172 1.382319 0.000000 26 C 8.015576 9.053944 8.999725 7.885242 6.674626 27 C 8.706727 9.619089 9.369572 8.139279 7.046975 28 C 10.083714 11.000577 10.733124 9.484487 8.413063 29 C 10.820435 11.834055 11.694393 10.505311 9.356589 30 C 10.279639 11.387118 11.407804 10.316692 9.085832 31 C 8.923650 10.050515 10.126615 9.085143 7.826144 32 H 8.965177 9.528844 9.243322 8.345472 7.704692 33 H 8.978436 10.028784 10.214974 9.380597 8.252829 34 H 5.149397 6.027755 5.844293 4.703565 3.518119 35 H 6.802466 8.064202 8.377854 7.511503 6.139670 36 H 2.909871 4.235161 5.267314 5.289014 4.294273 37 H 1.080595 2.125992 3.378670 3.863241 3.393429 38 H 2.140088 1.080150 2.152044 3.399721 3.862675 39 H 3.863041 3.400034 2.151019 1.080278 2.141446 40 H 3.386414 3.862160 3.383975 2.136476 1.079651 41 H 8.286518 9.087215 8.705561 7.418852 6.423978 42 H 11.894996 12.899955 12.734526 11.526035 10.397027 43 H 10.990492 12.148184 12.253640 11.212490 9.951793 44 H 6.708048 7.877821 8.206847 7.445758 6.197915 45 H 5.310432 6.356010 6.568266 5.796890 4.631098 46 H 6.362771 7.338468 7.212576 6.061616 4.841922 47 H 6.749152 7.894558 8.044544 7.084872 5.784309 48 H 7.780706 8.868317 8.852714 7.736665 6.467129 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398452 1.382436 0.000000 29 C 2.817427 2.425216 1.382136 0.000000 30 C 2.437817 2.783550 2.376702 1.387990 0.000000 31 C 1.390004 2.373276 2.711020 2.385950 1.380403 32 H 5.139205 5.138309 5.713822 6.260717 6.256205 33 H 3.393256 4.306598 4.736165 4.447631 3.557370 34 H 3.181752 3.591540 4.973197 5.854970 5.614917 35 H 2.709638 3.938188 4.876646 4.949764 4.038847 36 H 7.235000 8.256638 9.528888 9.938493 9.113475 37 H 8.326224 9.154264 10.513619 11.135721 10.472723 38 H 10.034550 10.646524 12.028920 12.830337 12.335261 39 H 8.101289 8.173070 9.469966 10.584931 10.536356 40 H 5.845853 6.097920 7.446116 8.444920 8.270373 41 H 2.141691 1.078126 2.141742 3.396442 3.861580 42 H 3.896815 3.396515 2.140639 1.079625 2.158282 43 H 3.400980 3.862812 3.370996 2.159110 1.079828 44 H 2.898796 4.197547 5.176112 5.236885 4.263342 45 H 3.443775 4.433358 5.668891 6.124788 5.451795 46 H 3.359984 3.611680 4.716572 5.485195 5.324293 47 H 3.995971 4.611087 5.522635 5.913008 5.448165 48 H 2.664155 3.038905 3.795307 4.214907 3.949879 31 32 33 34 35 31 C 0.000000 32 H 5.718373 0.000000 33 H 2.931554 4.152731 0.000000 34 H 4.416224 5.387774 5.245836 0.000000 35 H 2.804200 7.004775 4.399323 3.488904 0.000000 36 H 7.763622 9.348248 8.017105 5.250786 5.199767 37 H 9.098647 9.413871 9.050993 5.696921 6.828805 38 H 10.984111 10.350051 10.833181 7.057748 8.936633 39 H 9.377560 8.349899 9.753066 4.964098 8.038083 40 H 7.067441 7.169646 7.724851 2.691316 5.585010 41 H 3.358314 5.065029 5.005840 3.154287 4.414010 42 H 3.376733 6.944392 5.221397 6.904307 5.947109 43 H 2.129374 6.934968 3.784643 6.532456 4.530406 44 H 2.971875 5.153333 2.541520 3.533707 2.451247 45 H 4.131022 4.682060 3.705383 2.395337 3.255489 46 H 4.353221 7.438470 6.391564 2.553058 3.054025 47 H 4.500973 8.579812 6.691560 3.837485 2.508639 48 H 3.199568 7.595645 5.774578 3.652766 2.478181 36 37 38 39 40 36 H 0.000000 37 H 2.263697 0.000000 38 H 4.686250 2.449368 0.000000 39 H 6.303984 4.943487 4.291453 0.000000 40 H 4.768692 4.285775 4.942303 2.466035 0.000000 41 H 8.175970 8.844834 10.138346 7.348670 5.422932 42 H 10.993697 12.213727 13.901010 11.566944 9.466434 43 H 9.610252 11.099007 13.062648 11.485910 9.182578 44 H 5.522652 6.719453 8.685230 7.983403 5.777448 45 H 4.826367 5.502949 7.206559 6.318763 4.272496 46 H 5.800111 6.802239 8.358556 6.287167 3.970656 47 H 5.429680 6.936640 8.818269 7.499446 5.132768 48 H 6.718221 8.072436 9.857028 7.990432 5.625023 41 42 43 44 45 41 H 0.000000 42 H 4.276771 0.000000 43 H 4.940923 2.517425 0.000000 44 H 4.657499 6.246351 4.715466 0.000000 45 H 4.478304 7.181674 6.118527 1.767103 0.000000 46 H 3.371489 6.436865 6.187881 4.651612 4.331789 47 H 4.720252 6.816457 6.074775 4.766805 4.906307 48 H 3.315866 5.104005 4.705291 4.427669 4.776918 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766971 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389095 0.0704130 0.0657431 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6377135706 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5978617925 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= 0.000051 -0.000012 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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3450. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3554 3306. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3450. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2366 626. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000087 0.000006326 0.000002030 2 9 0.000002894 0.000003425 0.000001938 3 9 -0.000001748 -0.000002770 -0.000001814 4 8 -0.000002303 -0.000001778 -0.000000826 5 7 0.000006364 -0.000000129 -0.000003204 6 7 0.000003963 -0.000002478 0.000001070 7 7 0.000008864 -0.000002523 -0.000002039 8 7 -0.000002006 0.000001510 0.000000564 9 7 -0.000003774 -0.000007191 -0.000002943 10 6 0.000006428 -0.000006857 -0.000001540 11 6 0.000004978 0.000000958 0.000005038 12 6 0.000002511 -0.000001468 -0.000000214 13 6 0.000001805 0.000001932 -0.000000303 14 6 -0.000003546 0.000000882 0.000000452 15 6 -0.000002681 0.000003981 0.000001329 16 6 0.000000898 0.000003312 -0.000000045 17 6 -0.000000438 0.000003691 0.000000885 18 6 -0.000000548 0.000001772 0.000000839 19 6 -0.000002429 -0.000006612 -0.000002924 20 6 -0.000001266 -0.000000428 -0.000000008 21 6 -0.000001066 0.000000167 -0.000001147 22 6 0.000000036 -0.000002544 -0.000000735 23 6 -0.000003922 -0.000003274 -0.000001807 24 6 -0.000002759 -0.000004697 -0.000001224 25 6 -0.000003979 -0.000001782 -0.000000935 26 6 -0.000000430 0.000000917 0.000001072 27 6 -0.000001233 -0.000000337 -0.000001362 28 6 -0.000002111 -0.000000811 0.000002072 29 6 -0.000000674 0.000001237 -0.000000118 30 6 0.000002043 0.000002562 0.000000103 31 6 0.000001825 0.000002912 0.000003303 32 1 0.000006439 -0.000006333 -0.000001925 33 1 0.000006469 0.000000013 0.000000770 34 1 -0.000000704 -0.000001162 -0.000000503 35 1 -0.000000485 0.000005110 0.000001870 36 1 0.000000192 0.000004641 0.000001618 37 1 0.000000113 0.000001752 0.000000550 38 1 -0.000000654 -0.000001753 -0.000000921 39 1 -0.000004692 -0.000005733 -0.000002577 40 1 -0.000003742 -0.000002334 -0.000001410 41 1 -0.000001956 -0.000002561 -0.000001502 42 1 -0.000000362 0.000001091 0.000000493 43 1 0.000002400 0.000004133 0.000001937 44 1 0.000003891 0.000002629 0.000001021 45 1 0.000002820 0.000000543 0.000000760 46 1 -0.000005617 0.000001573 -0.000000081 47 1 -0.000005541 0.000004706 0.000001131 48 1 -0.000004353 0.000003780 0.000001260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008864 RMS 0.000002925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002123 RMS 0.000000507 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= -4.90D-10 DEPred=-6.13D-10 R= 7.99D-01 Trust test= 7.99D-01 RLast= 3.32D-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 --- 0.00192 0.00265 0.00352 0.00483 0.00772 Eigenvalues --- 0.00939 0.01127 0.01329 0.01679 0.01765 Eigenvalues --- 0.01844 0.01875 0.01930 0.02119 0.02123 Eigenvalues --- 0.02183 0.02192 0.02226 0.02229 0.02238 Eigenvalues --- 0.02249 0.02257 0.02262 0.02271 0.02282 Eigenvalues --- 0.02298 0.02307 0.02316 0.02321 0.02492 Eigenvalues --- 0.02507 0.02611 0.02667 0.03758 0.04541 Eigenvalues --- 0.04670 0.04970 0.05387 0.05447 0.05497 Eigenvalues --- 0.05628 0.05696 0.05970 0.06488 0.06876 Eigenvalues --- 0.07529 0.08335 0.08574 0.09687 0.12727 Eigenvalues --- 0.15580 0.15795 0.15852 0.15953 0.15978 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16020 Eigenvalues --- 0.16043 0.16074 0.16161 0.16257 0.16932 Eigenvalues --- 0.19086 0.19548 0.21359 0.22036 0.22394 Eigenvalues --- 0.22728 0.22989 0.23433 0.23611 0.23911 Eigenvalues --- 0.24114 0.24634 0.24853 0.24990 0.25029 Eigenvalues --- 0.25066 0.25353 0.25828 0.25962 0.26392 Eigenvalues --- 0.29562 0.29947 0.30373 0.31019 0.32430 Eigenvalues --- 0.33445 0.34279 0.34703 0.34970 0.35025 Eigenvalues --- 0.35087 0.35165 0.35334 0.35833 0.35950 Eigenvalues --- 0.35977 0.35994 0.36032 0.36047 0.36199 Eigenvalues --- 0.36374 0.36425 0.36498 0.36987 0.38500 Eigenvalues --- 0.39445 0.40314 0.41328 0.42186 0.42922 Eigenvalues --- 0.43316 0.43832 0.46101 0.46213 0.46856 Eigenvalues --- 0.47261 0.47481 0.47711 0.47859 0.48358 Eigenvalues --- 0.48848 0.49791 0.50081 0.52486 0.52888 Eigenvalues --- 0.53366 0.53813 0.54566 0.56304 0.60231 Eigenvalues --- 0.64173 0.67408 1.28607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-2.71483822D-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= 1.91665880D-03 Quartic linear search produced a step of -0.17554. Iteration 1 RMS(Cart)= 0.00002988 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27145 -0.00000 0.00000 -0.00000 -0.00000 3.27145 R2 3.23498 -0.00000 0.00000 -0.00000 -0.00000 3.23498 R3 2.56208 -0.00000 -0.00000 -0.00000 -0.00000 2.56208 R4 2.53988 0.00000 0.00000 -0.00000 -0.00000 2.53988 R5 2.65512 -0.00000 0.00000 -0.00000 -0.00000 2.65512 R6 1.83792 -0.00000 -0.00000 0.00000 -0.00000 1.83792 R7 2.54863 -0.00000 0.00000 -0.00000 -0.00000 2.54863 R8 2.53712 -0.00000 -0.00000 0.00000 0.00000 2.53712 R9 2.72579 0.00000 0.00000 0.00000 0.00000 2.72579 R10 2.49241 -0.00000 -0.00000 -0.00000 -0.00000 2.49241 R11 2.56234 0.00000 -0.00000 0.00000 0.00000 2.56234 R12 2.49187 0.00000 0.00000 0.00000 0.00000 2.49187 R13 2.45953 0.00000 -0.00000 0.00000 0.00000 2.45953 R14 2.60092 0.00000 0.00000 -0.00000 0.00000 2.60092 R15 2.19096 0.00000 -0.00000 0.00000 0.00000 2.19096 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03569 0.00000 -0.00000 0.00000 0.00000 2.03570 R18 2.92500 0.00000 -0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 -0.00000 0.00000 2.05280 R20 2.05480 0.00000 -0.00000 0.00000 0.00000 2.05480 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94839 R22 2.86644 -0.00000 -0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 -0.00000 0.00000 -0.00000 2.88950 R24 2.83392 -0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05907 0.00000 0.00000 0.00000 0.00000 2.05907 R26 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05670 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58397 0.00000 0.00000 -0.00000 -0.00000 2.58397 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 0.00000 -0.00000 0.00000 0.00000 2.77040 R32 2.69667 0.00000 0.00000 0.00000 0.00000 2.69667 R33 2.64353 -0.00000 -0.00000 -0.00000 -0.00000 2.64353 R34 2.64237 -0.00000 -0.00000 -0.00000 -0.00000 2.64236 R35 2.60987 0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64322 -0.00000 -0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64087 -0.00000 -0.00000 -0.00000 -0.00000 2.64087 R40 2.61220 0.00000 -0.00000 0.00000 0.00000 2.61221 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62874 0.00000 0.00000 0.00000 0.00000 2.62874 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62672 R45 2.61243 -0.00000 -0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 0.00000 -0.00000 0.00000 0.00000 2.03736 R47 2.61186 0.00000 -0.00000 0.00000 0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 -0.00000 0.00000 0.00000 2.04020 R50 2.60858 0.00000 -0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 -0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85433 0.00000 -0.00000 0.00000 0.00000 1.85433 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12737 -0.00000 -0.00000 0.00000 0.00000 2.12737 A5 2.23743 0.00000 0.00000 -0.00000 -0.00000 2.23743 A6 1.78478 0.00000 -0.00000 0.00000 0.00000 1.78478 A7 1.78531 -0.00000 0.00000 -0.00000 -0.00000 1.78531 A8 1.95806 0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01153 0.00000 0.00000 -0.00000 -0.00000 2.01153 A10 2.12122 0.00000 0.00000 0.00000 0.00000 2.12122 A11 2.15040 -0.00000 -0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13895 -0.00000 0.00000 -0.00000 -0.00000 2.13894 A14 2.21680 0.00000 -0.00000 0.00001 0.00000 2.21680 A15 1.97138 0.00000 -0.00000 0.00000 0.00000 1.97138 A16 1.87806 -0.00000 0.00000 -0.00000 -0.00000 1.87806 A17 1.88556 -0.00000 -0.00000 0.00001 0.00000 1.88556 A18 1.93272 -0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.89599 -0.00000 -0.00000 0.00001 0.00000 1.89599 A20 1.89846 0.00000 0.00000 -0.00000 -0.00000 1.89845 A21 1.91362 0.00000 -0.00000 0.00001 0.00001 1.91363 A22 1.92782 -0.00000 -0.00000 0.00000 0.00000 1.92782 A23 1.86737 0.00000 -0.00000 0.00000 0.00000 1.86737 A24 1.90082 0.00000 0.00000 0.00000 0.00000 1.90082 A25 1.93954 -0.00000 0.00000 -0.00001 -0.00001 1.93953 A26 1.91473 0.00000 0.00000 -0.00000 -0.00000 1.91473 A27 1.94185 0.00000 0.00000 0.00000 0.00000 1.94185 A28 1.91655 -0.00000 0.00000 -0.00001 -0.00001 1.91655 A29 1.87955 0.00000 0.00000 0.00000 0.00000 1.87955 A30 1.91610 0.00000 -0.00000 0.00001 0.00001 1.91611 A31 1.91165 -0.00000 0.00000 -0.00000 -0.00000 1.91165 A32 1.89729 0.00000 0.00000 -0.00000 -0.00000 1.89729 A33 1.91839 0.00000 0.00000 0.00000 0.00000 1.91840 A34 1.92619 0.00000 -0.00000 0.00000 0.00000 1.92619 A35 1.92875 -0.00000 0.00000 -0.00001 -0.00001 1.92875 A36 1.89860 -0.00000 -0.00000 0.00000 0.00000 1.89860 A37 1.89715 0.00000 -0.00000 0.00000 0.00000 1.89715 A38 1.89412 0.00000 -0.00000 -0.00000 -0.00000 1.89412 A39 1.98586 0.00000 -0.00000 0.00000 0.00000 1.98586 A40 2.15093 -0.00000 0.00000 -0.00001 -0.00001 2.15092 A41 2.14636 0.00000 -0.00000 0.00000 0.00000 2.14636 A42 1.92942 0.00000 -0.00000 0.00000 0.00000 1.92942 A43 2.10526 -0.00000 0.00000 -0.00000 -0.00000 2.10526 A44 2.24839 -0.00000 -0.00000 0.00000 -0.00000 2.24839 A45 1.98931 -0.00000 -0.00000 -0.00000 -0.00000 1.98930 A46 2.08563 0.00000 -0.00000 0.00000 0.00000 2.08563 A47 2.20822 -0.00000 0.00000 -0.00000 -0.00000 2.20822 A48 2.11560 0.00000 0.00000 -0.00000 0.00000 2.11560 A49 2.09200 0.00000 -0.00000 0.00000 0.00000 2.09200 A50 2.07558 -0.00000 -0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09870 -0.00000 0.00000 -0.00000 -0.00000 2.09869 A53 2.07607 0.00000 -0.00000 0.00000 0.00000 2.07607 A54 2.08995 0.00000 0.00000 -0.00000 -0.00000 2.08995 A55 2.09985 0.00000 -0.00000 0.00000 0.00000 2.09985 A56 2.09336 -0.00000 -0.00000 -0.00000 -0.00000 2.09336 A57 2.09376 0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09498 0.00000 -0.00000 0.00000 0.00000 2.09498 A59 2.09444 -0.00000 -0.00000 0.00000 0.00000 2.09444 A60 2.08976 0.00000 0.00000 -0.00000 -0.00000 2.08976 A61 2.09333 -0.00000 -0.00000 0.00000 0.00000 2.09333 A62 2.10009 0.00000 -0.00000 0.00000 0.00000 2.10009 A63 2.10828 0.00000 0.00000 0.00000 0.00000 2.10828 A64 2.08217 -0.00000 0.00000 -0.00000 -0.00000 2.08217 A65 2.09271 0.00000 -0.00000 0.00000 0.00000 2.09272 A66 2.10366 0.00000 0.00000 0.00000 0.00000 2.10367 A67 2.13469 -0.00000 -0.00000 -0.00000 -0.00000 2.13468 A68 2.04482 0.00000 0.00000 0.00000 0.00000 2.04482 A69 2.08939 -0.00000 -0.00000 0.00000 0.00000 2.08939 A70 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A71 2.10338 -0.00000 0.00000 -0.00000 -0.00000 2.10338 A72 2.06839 -0.00000 -0.00000 0.00000 0.00000 2.06839 A73 2.07459 -0.00000 -0.00000 0.00000 0.00000 2.07459 A74 2.14020 0.00000 0.00000 -0.00000 -0.00000 2.14020 A75 2.06263 -0.00000 -0.00000 0.00000 0.00000 2.06263 A76 2.09992 0.00000 0.00000 -0.00000 0.00000 2.09992 A77 2.12063 -0.00000 0.00000 -0.00000 -0.00000 2.12063 A78 2.07782 -0.00000 0.00000 -0.00000 -0.00000 2.07782 A79 2.12174 0.00000 0.00000 -0.00000 -0.00000 2.12174 A80 2.08362 -0.00000 -0.00000 0.00000 0.00000 2.08362 A81 2.07383 -0.00000 -0.00000 -0.00000 -0.00000 2.07383 A82 2.05767 0.00000 0.00000 0.00000 0.00000 2.05767 A83 2.15150 -0.00000 -0.00000 -0.00000 -0.00000 2.15150 A84 3.14147 -0.00000 -0.00000 -0.00000 -0.00000 3.14147 A85 3.14148 -0.00000 0.00000 -0.00001 -0.00001 3.14147 D1 0.00054 -0.00000 -0.00000 -0.00000 -0.00000 0.00054 D2 3.13292 -0.00000 0.00000 -0.00000 -0.00000 3.13292 D3 0.00533 0.00000 0.00000 0.00001 0.00001 0.00533 D4 -3.12095 0.00000 -0.00000 0.00000 0.00000 -3.12095 D5 1.24351 -0.00000 0.00000 -0.00003 -0.00002 1.24349 D6 -0.85133 -0.00000 0.00001 -0.00003 -0.00003 -0.85136 D7 -2.93457 -0.00000 0.00001 -0.00003 -0.00003 -2.93459 D8 0.00647 -0.00000 -0.00001 -0.00002 -0.00003 0.00644 D9 3.07609 -0.00000 -0.00001 -0.00001 -0.00001 3.07608 D10 -0.00821 0.00000 0.00001 0.00002 0.00003 -0.00818 D11 -3.13726 -0.00000 0.00001 -0.00001 -0.00001 -3.13727 D12 -3.07204 0.00000 0.00001 0.00001 0.00002 -3.07202 D13 0.08210 -0.00000 0.00000 -0.00002 -0.00002 0.08208 D14 -1.34783 0.00000 -0.00001 0.00004 0.00003 -1.34780 D15 2.79675 -0.00000 -0.00001 0.00005 0.00003 2.79679 D16 0.74976 0.00000 -0.00001 0.00005 0.00004 0.74980 D17 1.70755 0.00000 -0.00001 0.00005 0.00004 1.70759 D18 -0.43105 0.00000 -0.00001 0.00006 0.00005 -0.43100 D19 -2.47805 0.00000 -0.00001 0.00006 0.00005 -2.47799 D20 -0.00288 0.00000 0.00001 0.00001 0.00002 -0.00287 D21 3.13049 0.00000 0.00000 0.00001 0.00001 3.13050 D22 -0.00180 0.00000 0.00000 -0.00000 -0.00000 -0.00180 D23 -3.13502 0.00000 0.00001 0.00000 0.00001 -3.13501 D24 0.00590 -0.00000 -0.00001 -0.00001 -0.00002 0.00589 D25 3.13426 0.00000 -0.00000 0.00002 0.00002 3.13428 D26 -0.00628 0.00000 0.00000 -0.00000 -0.00000 -0.00628 D27 -3.13868 -0.00000 -0.00000 -0.00000 -0.00000 -3.13869 D28 0.01061 0.00000 -0.00000 0.00001 0.00001 0.01062 D29 -3.13840 0.00000 0.00000 0.00000 0.00000 -3.13840 D30 1.24991 -0.00000 -0.00001 0.00002 0.00001 1.24993 D31 -2.92203 -0.00000 -0.00001 0.00003 0.00002 -2.92201 D32 -0.81083 -0.00000 -0.00001 0.00002 0.00001 -0.81082 D33 -2.92550 0.00000 -0.00001 0.00002 0.00001 -2.92549 D34 -0.81426 -0.00000 -0.00001 0.00002 0.00001 -0.81425 D35 1.29694 -0.00000 -0.00001 0.00001 0.00001 1.29695 D36 -0.84170 -0.00000 -0.00000 0.00001 0.00001 -0.84169 D37 1.26954 -0.00000 -0.00001 0.00002 0.00001 1.26955 D38 -2.90244 -0.00000 -0.00000 0.00001 0.00001 -2.90243 D39 -0.98064 -0.00000 0.00000 0.00000 0.00000 -0.98064 D40 1.14429 0.00000 -0.00000 0.00001 0.00001 1.14429 D41 -3.07573 -0.00000 0.00000 0.00000 0.00000 -3.07573 D42 -3.08315 -0.00000 0.00000 -0.00001 -0.00001 -3.08316 D43 -0.95823 0.00000 0.00000 -0.00001 -0.00000 -0.95823 D44 1.10494 -0.00000 0.00000 -0.00001 -0.00001 1.10494 D45 1.07370 0.00000 0.00000 0.00000 0.00000 1.07370 D46 -3.08456 0.00000 -0.00000 0.00001 0.00001 -3.08455 D47 -1.02139 0.00000 0.00000 0.00000 0.00000 -1.02139 D48 0.08543 -0.00000 0.00000 -0.00001 -0.00001 0.08542 D49 -3.06284 -0.00000 0.00000 -0.00001 -0.00001 -3.06285 D50 2.17395 -0.00000 0.00000 -0.00001 -0.00001 2.17395 D51 -0.97432 -0.00000 0.00000 -0.00000 -0.00000 -0.97433 D52 -2.00623 -0.00000 0.00000 -0.00002 -0.00001 -2.00624 D53 1.12868 -0.00000 0.00000 -0.00001 -0.00001 1.12867 D54 1.02053 -0.00000 0.00001 -0.00001 0.00000 1.02054 D55 3.11463 -0.00000 0.00001 -0.00000 0.00000 3.11463 D56 -1.07339 -0.00000 0.00001 -0.00001 -0.00000 -1.07339 D57 -1.10465 0.00000 0.00001 -0.00000 0.00001 -1.10465 D58 0.98944 0.00000 0.00001 -0.00000 0.00001 0.98945 D59 3.08461 0.00000 0.00001 -0.00001 0.00000 3.08461 D60 3.09651 0.00000 0.00001 -0.00001 0.00000 3.09652 D61 -1.09258 0.00000 0.00001 -0.00000 0.00001 -1.09257 D62 1.00259 -0.00000 0.00001 -0.00001 0.00000 1.00259 D63 2.29988 -0.00000 -0.00001 0.00003 0.00002 2.29990 D64 -0.85176 -0.00000 -0.00001 0.00003 0.00002 -0.85174 D65 -1.84307 0.00000 -0.00001 0.00003 0.00002 -1.84305 D66 1.28848 0.00000 -0.00001 0.00003 0.00002 1.28850 D67 0.24773 0.00000 -0.00001 0.00003 0.00002 0.24775 D68 -2.90391 0.00000 -0.00001 0.00003 0.00002 -2.90389 D69 -0.01002 -0.00000 -0.00000 -0.00001 -0.00001 -0.01003 D70 3.13961 -0.00000 -0.00000 -0.00001 -0.00001 3.13961 D71 3.11465 -0.00000 0.00000 -0.00001 -0.00001 3.11465 D72 -0.01890 -0.00000 -0.00000 -0.00000 -0.00000 -0.01890 D73 2.95010 -0.00000 0.00001 -0.00002 -0.00001 2.95009 D74 -0.19034 -0.00000 0.00001 -0.00002 -0.00001 -0.19035 D75 -0.19994 -0.00000 0.00001 -0.00002 -0.00001 -0.19995 D76 2.94281 -0.00000 0.00001 -0.00002 -0.00001 2.94280 D77 3.13782 -0.00000 0.00000 -0.00000 -0.00000 3.13782 D78 -0.01749 -0.00000 0.00000 -0.00000 -0.00000 -0.01749 D79 -0.00492 -0.00000 -0.00000 -0.00000 -0.00000 -0.00492 D80 3.12295 -0.00000 -0.00000 -0.00000 -0.00000 3.12295 D81 -3.14053 0.00000 -0.00000 0.00000 0.00000 -3.14053 D82 -0.00585 0.00000 0.00000 0.00000 0.00000 -0.00585 D83 0.00219 0.00000 0.00000 0.00000 0.00000 0.00219 D84 3.13688 0.00000 0.00000 -0.00000 -0.00000 3.13688 D85 0.00445 -0.00000 0.00000 -0.00000 -0.00000 0.00445 D86 3.13881 -0.00000 -0.00000 0.00000 0.00000 3.13881 D87 -3.12360 0.00000 0.00000 -0.00000 -0.00000 -3.12360 D88 0.01076 0.00000 0.00000 0.00000 0.00000 0.01076 D89 3.13788 0.00000 0.00000 0.00000 0.00000 3.13788 D90 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D91 0.00350 0.00000 0.00000 -0.00000 -0.00000 0.00350 D92 -3.13561 0.00000 0.00000 -0.00000 0.00000 -3.13561 D93 -3.14056 0.00000 -0.00000 0.00000 0.00000 -3.14056 D94 0.00355 0.00000 -0.00000 0.00000 0.00000 0.00355 D95 -0.00145 -0.00000 -0.00000 -0.00000 -0.00000 -0.00145 D96 -3.14052 -0.00000 -0.00000 0.00000 0.00000 -3.14052 D97 0.00095 -0.00000 -0.00000 -0.00000 -0.00000 0.00095 D98 -3.13370 0.00000 -0.00000 0.00000 0.00000 -3.13369 D99 3.14001 -0.00000 0.00000 -0.00000 -0.00000 3.14001 D100 0.00536 -0.00000 -0.00000 0.00000 0.00000 0.00536 D101 3.13375 -0.00000 -0.00000 0.00000 0.00000 3.13375 D102 -0.00918 0.00000 -0.00000 0.00001 0.00000 -0.00918 D103 -0.00149 -0.00000 -0.00000 -0.00000 -0.00000 -0.00149 D104 3.13876 0.00000 -0.00000 0.00000 0.00000 3.13876 D105 0.02867 -0.00000 0.00000 -0.00001 -0.00001 0.02866 D106 -3.13393 0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11940 -0.00000 0.00000 -0.00001 -0.00001 -3.11940 D108 0.00119 0.00000 0.00000 0.00000 0.00001 0.00119 D109 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D110 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D111 0.00109 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D112 -3.14153 -0.00000 0.00000 -0.00001 -0.00001 -3.14153 D113 -3.13827 0.00000 0.00000 0.00000 0.00000 -3.13827 D114 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D115 0.00435 0.00000 0.00000 0.00000 0.00001 0.00435 D116 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D117 -0.00453 -0.00000 -0.00000 -0.00000 -0.00000 -0.00453 D118 3.13423 0.00000 0.00000 -0.00000 -0.00000 3.13423 D119 3.14144 -0.00000 -0.00000 0.00000 -0.00000 3.14144 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12265 0.00000 0.00000 0.00001 0.00001 3.12265 D122 0.00188 -0.00000 -0.00000 -0.00000 -0.00000 0.00188 D123 -0.01618 0.00000 -0.00000 0.00001 0.00001 -0.01617 D124 -3.13694 -0.00000 -0.00000 -0.00000 -0.00001 -3.13695 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000183 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.493505D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902556 8.103199 6.706922 2 9 0 -1.698162 11.030763 3.033275 3 9 0 2.321050 9.169864 -0.074321 4 8 0 1.177347 8.315404 4.492224 5 7 0 1.079656 11.286649 4.980833 6 7 0 2.365342 11.070387 5.326043 7 7 0 2.158813 13.024893 4.211928 8 7 0 -0.480475 7.326302 6.511772 9 7 0 3.576971 4.014894 12.028610 10 6 0 2.968337 12.140059 4.844618 11 6 0 0.977478 12.448212 4.315350 12 6 0 0.046877 10.313832 5.240805 13 6 0 0.063480 9.133641 4.239454 14 6 0 -1.258094 8.319226 4.395851 15 6 0 -1.262393 7.089533 3.487082 16 6 0 -1.427851 7.895361 5.824296 17 6 0 -2.170499 7.374900 8.072281 18 6 0 -0.877177 7.027874 7.795478 19 6 0 2.820687 4.525078 11.313086 20 6 0 0.069121 6.385342 8.712498 21 6 0 -0.209280 6.270899 10.078623 22 6 0 0.686437 5.659964 10.934100 23 6 0 1.889796 5.153174 10.432567 24 6 0 2.181287 5.264695 9.070372 25 6 0 1.275647 5.875372 8.223202 26 6 0 0.192679 9.629694 2.811838 27 6 0 1.221288 9.171724 1.994950 28 6 0 1.317604 9.628044 0.693557 29 6 0 0.423872 10.533409 0.153316 30 6 0 -0.604518 11.000306 0.960123 31 6 0 -0.698102 10.542367 2.258987 32 1 0 4.028991 12.289445 4.961098 33 1 0 0.037828 12.824023 3.946192 34 1 0 0.992095 7.854292 5.328272 35 1 0 -2.085132 8.975005 4.125268 36 1 0 -2.727328 7.232265 8.982009 37 1 0 -1.127418 6.672824 10.482560 38 1 0 0.464623 5.578162 11.988060 39 1 0 3.110538 4.872042 8.683958 40 1 0 1.494789 5.956486 7.169142 41 1 0 1.937709 8.464936 2.381663 42 1 0 0.534335 10.864845 -0.868221 43 1 0 -1.329123 11.713468 0.596286 44 1 0 -0.907590 10.831558 5.209319 45 1 0 0.199026 9.921053 6.243256 46 1 0 -0.411890 6.452225 3.721631 47 1 0 -2.177856 6.517968 3.627637 48 1 0 -1.197618 7.387353 2.442104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849420 0.000000 3 F 8.626070 5.410560 0.000000 4 O 4.647098 4.215479 4.784505 0.000000 5 N 5.382541 3.402165 5.619289 3.012736 0.000000 6 N 6.201756 4.665878 5.725197 3.113923 1.348676 7 N 7.487691 4.499114 5.767105 4.818831 2.185701 8 N 2.551103 5.225489 7.390797 2.793791 4.523509 9 N 9.328390 12.568432 13.214839 9.002760 10.430060 10 C 7.364224 5.127154 5.782473 4.237903 2.077013 11 C 6.297096 3.288149 5.641095 4.141417 1.342586 12 C 3.966805 2.903849 5.893309 2.414964 1.442426 13 C 3.993441 2.856102 4.868941 1.405029 2.493532 14 C 2.844639 3.066383 5.789325 2.437350 3.822680 15 C 3.753002 3.991132 5.463738 2.909536 5.033117 16 C 1.731178 4.206377 7.104385 2.955996 4.301146 17 C 1.711880 6.243398 9.474335 4.990935 5.951667 18 C 2.538392 6.275006 8.760736 4.097595 5.467045 19 C 8.171610 11.458586 12.308400 7.974415 9.425893 20 C 3.975453 7.546973 9.488568 4.771165 6.242541 21 C 4.688222 8.631918 10.857663 6.108240 7.266813 22 C 6.059646 9.846564 11.669477 6.984993 8.200951 23 C 6.749053 10.107869 11.256752 6.767197 8.246045 24 C 6.283984 9.205661 9.944611 5.592330 7.362190 25 C 4.971890 7.896641 8.988627 4.459104 6.311362 26 C 5.204070 2.363748 3.615427 2.349602 2.869977 27 C 6.352206 3.613493 2.343365 2.640378 3.661757 28 C 7.503030 4.066540 1.344049 4.021513 4.603077 29 C 7.740852 3.611724 2.347415 4.930861 4.929740 30 C 6.833733 2.344130 3.602712 4.781159 4.368586 31 C 5.531119 1.355792 4.055042 3.669336 3.335090 32 H 8.283652 6.172605 6.164762 4.913727 3.115215 33 H 6.209160 2.657604 5.893259 4.682340 2.125890 34 H 4.138953 4.753363 5.717067 0.972583 3.451008 35 H 2.844849 2.359732 6.090069 3.348656 4.011431 36 H 2.442386 7.132685 10.547867 6.047962 6.851318 37 H 4.410502 8.649233 11.383096 6.625265 7.511828 38 H 6.753083 10.704983 12.721937 8.011743 9.059046 39 H 7.106782 9.642804 9.787851 5.758872 7.680156 40 H 4.915146 7.283448 7.967199 3.582059 5.776821 41 H 6.501299 4.497514 2.583743 2.248328 3.931158 42 H 8.764799 4.498138 2.587583 5.970552 5.889544 43 H 7.269773 2.557575 4.499265 5.745221 5.020821 44 H 3.696843 2.323758 6.411098 3.345478 2.051453 45 H 3.624829 3.890341 6.706642 2.569306 2.057687 46 H 4.223872 4.805345 5.409600 2.567280 5.213632 47 H 3.538381 4.576974 6.401343 3.903290 5.931512 48 H 4.648432 3.724845 4.678757 3.271808 5.180312 6 7 8 9 10 6 N 0.000000 7 N 2.259204 0.000000 8 N 4.850031 6.687979 0.000000 9 N 9.806754 12.012151 7.606825 0.000000 10 C 1.318929 1.355934 6.151908 10.862711 0.000000 11 C 2.201379 1.318639 5.760544 11.720606 2.082931 12 C 2.440271 3.587300 3.289193 9.910221 3.467997 13 C 3.198473 4.419618 2.953945 9.960780 4.224095 14 C 4.643644 5.818280 2.463273 10.008203 5.715145 15 C 5.691172 6.889017 3.133082 10.287397 6.726797 16 C 4.971656 6.463435 1.301528 8.865652 6.188999 17 C 6.463149 8.097388 2.300812 7.744391 7.715711 18 C 5.740553 7.617303 1.376347 6.843749 7.044856 19 C 8.882178 11.095557 6.465071 1.159408 9.992538 20 C 6.220157 8.288883 2.455739 5.377791 7.515499 21 C 7.228470 9.254319 3.729591 4.819513 8.481693 22 C 7.971305 10.079567 4.867787 3.501342 9.180441 23 C 7.830462 10.036568 5.070829 2.586425 9.011382 24 C 6.910856 9.155635 4.228668 3.501586 8.108457 25 C 6.047242 8.245360 2.849237 4.820643 7.316170 26 C 3.621780 4.165731 4.410019 11.310539 4.258921 27 C 4.001245 4.543221 5.167520 11.524603 4.470325 28 C 4.963671 4.962373 6.510202 12.848954 5.125080 29 C 5.551104 5.068515 7.178672 13.908834 5.573504 30 C 5.280743 4.723261 6.658416 13.740169 5.399411 31 C 4.366959 4.258977 5.336349 12.503187 4.762446 32 H 2.094520 2.144693 6.882780 10.891383 1.077437 33 H 3.224368 2.146984 6.088989 12.468030 3.140519 34 H 3.497010 5.416879 1.961608 8.143531 4.744182 35 H 5.063517 5.866871 3.314898 10.914437 6.006046 36 H 7.350683 8.954473 3.340548 7.705677 8.581669 37 H 7.624146 9.511515 4.075871 5.620155 8.857329 38 H 8.840799 10.899189 5.825713 3.483126 10.017776 39 H 7.088751 9.347397 4.861806 3.484100 8.221000 40 H 5.505166 7.690801 2.492027 5.632024 6.768407 41 H 3.954823 4.918534 4.919543 10.749588 4.542563 42 H 6.462488 5.754360 8.247146 14.916692 6.339327 43 H 6.035994 5.192148 7.413528 14.629963 6.057926 44 H 3.283709 3.899786 3.763726 10.633952 4.107066 45 H 2.618239 4.195341 2.695655 8.931044 3.814350 46 H 5.622685 7.074523 2.924654 9.531920 6.711073 47 H 6.652048 7.841439 3.442781 10.486170 7.718307 48 H 5.880181 6.795570 4.132822 11.228146 6.761322 11 12 13 14 15 11 C 0.000000 12 C 2.505607 0.000000 13 C 3.439118 1.547847 0.000000 14 C 4.696040 2.528903 1.560220 0.000000 15 C 5.866728 3.896901 2.549976 1.529060 0.000000 16 C 5.365723 2.892107 2.503823 1.499645 2.477762 17 C 7.054275 4.644495 4.772253 3.903893 4.682963 18 C 6.703066 4.263536 4.238442 3.656521 4.326022 19 C 10.730414 8.836079 8.881290 8.881450 9.192079 20 C 7.544430 5.242726 5.249886 4.912723 5.438178 21 C 8.531291 6.309945 6.508886 6.131032 6.725149 22 C 9.485403 7.381133 7.567879 7.321310 7.829412 23 C 9.564009 7.548717 7.585130 7.508331 7.869278 24 C 8.698408 6.686933 6.541531 6.558250 6.808972 25 C 7.652610 5.486756 5.287335 5.200084 5.508780 26 C 3.289453 2.527684 1.516855 2.516181 3.004265 27 C 4.022322 3.635826 2.525821 3.555055 3.568004 28 C 4.602870 4.771008 3.793500 4.696190 4.572112 29 C 4.614702 5.106161 4.334253 5.072545 5.081119 30 C 3.982046 4.384040 3.832058 4.406765 4.702390 31 C 3.266258 3.081957 2.546913 3.134028 3.707925 32 H 3.123128 4.454045 5.119096 6.635918 7.563766 33 H 1.077244 2.824388 3.702105 4.709014 5.897944 34 H 4.704288 2.636365 1.919527 2.479701 3.009577 35 H 4.634531 2.753605 2.157483 1.089612 2.153876 36 H 7.918926 5.584699 5.821998 4.936900 5.688640 37 H 8.707479 6.489368 6.815441 6.306801 7.009178 38 H 10.311697 8.253879 8.534825 8.253655 8.805308 39 H 9.001836 7.131227 6.870183 7.025375 7.144741 40 H 7.110151 4.980100 4.552585 4.566404 4.737448 41 H 4.530748 3.894658 2.722369 3.780389 3.654359 42 H 5.438091 6.153165 5.413605 6.115834 6.037374 43 H 4.437532 5.042213 4.676272 5.095352 5.453616 44 H 2.639362 1.086296 2.183240 2.663907 4.134579 45 H 3.272514 1.087351 2.157224 2.846393 4.213045 46 H 6.183422 4.174969 2.772023 2.157852 1.088361 47 H 6.752546 4.686184 3.498521 2.163479 1.088354 48 H 5.818281 4.236245 2.805416 2.165449 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424014 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715939 6.598200 5.684343 0.000000 20 C 3.586474 2.530810 1.466034 4.218383 0.000000 21 C 4.714138 3.015064 2.496368 3.708435 1.398893 22 C 5.964673 4.392391 3.763910 2.446757 2.417182 23 C 6.305755 5.195480 4.257333 1.427017 2.791368 24 C 5.521168 4.938339 3.753447 2.446555 2.417679 25 C 4.140533 3.761288 2.479085 3.709155 1.398279 26 C 3.835223 6.192009 5.722825 10.258399 6.734900 27 C 4.828140 7.187959 6.530373 10.534565 7.363211 28 C 6.071589 8.466941 7.874974 11.877454 8.739407 29 C 6.522897 8.911619 8.507886 12.899040 9.517977 30 C 5.829128 8.135027 7.910539 12.682447 9.047154 31 C 4.500067 6.781975 6.560218 11.426564 7.714745 32 H 7.059051 8.500934 7.732290 10.104115 8.038159 33 H 5.474231 7.182915 7.017804 11.440626 8.010947 34 H 2.470600 4.214428 3.203786 7.088400 3.802983 35 H 2.117627 4.259876 4.326767 9.774131 5.691207 36 H 3.478431 1.076107 2.207417 6.598732 2.934288 37 H 4.825379 2.718524 2.721965 4.570571 2.155799 38 H 6.851486 5.050293 4.634635 2.667511 3.396656 39 H 6.157525 5.876037 4.619403 2.667716 3.397221 40 H 3.756285 4.032604 2.677012 4.580307 2.144387 41 H 4.848003 7.102724 6.268821 9.801655 6.920679 42 H 7.580092 9.971380 9.579895 13.921361 10.586432 43 H 6.474548 8.684560 8.601593 13.555208 9.809021 44 H 3.044688 4.662615 4.599691 9.535603 5.744134 45 H 2.631669 3.929742 3.455153 7.854478 4.314543 46 H 2.745182 4.782489 4.140543 8.473113 5.014439 47 H 2.699079 4.526505 4.395755 9.382066 5.560783 48 H 3.427871 5.713628 5.374990 10.150552 6.475067 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404309 1.398729 0.000000 24 C 2.782773 2.421631 1.397490 0.000000 25 C 2.409157 2.782542 2.404172 1.382320 0.000000 26 C 8.015563 9.053933 8.999720 7.885242 6.674625 27 C 8.706727 9.619092 9.369581 8.139292 7.046986 28 C 10.083713 11.000580 10.733135 9.484503 8.413076 29 C 10.820425 11.834049 11.694394 10.505320 9.356595 30 C 10.279619 11.387100 11.407794 10.316690 9.085829 31 C 8.923626 10.050492 10.126600 9.085135 7.826135 32 H 8.965205 9.528873 9.243348 8.345492 7.704709 33 H 8.978375 10.028724 10.214930 9.380569 8.252803 34 H 5.149396 6.027754 5.844291 4.703563 3.518117 35 H 6.802459 8.064198 8.377856 7.511510 6.139676 36 H 2.909872 4.235161 5.267312 5.289012 4.294270 37 H 1.080595 2.125993 3.378670 3.863241 3.393427 38 H 2.140088 1.080150 2.152043 3.399721 3.862674 39 H 3.863041 3.400033 2.151018 1.080278 2.141447 40 H 3.386412 3.862159 3.383975 2.136476 1.079650 41 H 8.286529 9.087229 8.705580 7.418875 6.423997 42 H 11.894987 12.899950 12.734531 11.526047 10.397036 43 H 10.990465 12.148160 12.253625 11.212483 9.951785 44 H 6.708009 7.877781 8.206811 7.445728 6.197887 45 H 5.310403 6.355979 6.568234 5.796862 4.631072 46 H 6.362805 7.338509 7.212625 6.061669 4.841971 47 H 6.749189 7.894603 8.044596 7.084927 5.784360 48 H 7.780727 8.868345 8.852750 7.736706 6.467164 26 27 28 29 30 26 C 0.000000 27 C 1.391072 0.000000 28 C 2.398452 1.382435 0.000000 29 C 2.817426 2.425216 1.382137 0.000000 30 C 2.437816 2.783549 2.376703 1.387990 0.000000 31 C 1.390002 2.373276 2.711020 2.385950 1.380404 32 H 5.139152 5.138230 5.713718 6.260616 6.256124 33 H 3.393299 4.306647 4.736216 4.447679 3.557410 34 H 3.181754 3.591545 4.973201 5.854973 5.614918 35 H 2.709638 3.938193 4.876649 4.949760 4.038837 36 H 7.234992 8.256638 9.528886 9.938482 9.113457 37 H 8.326207 9.154259 10.513612 11.135703 10.472695 38 H 10.034536 10.646525 12.028920 12.830327 12.335239 39 H 8.101294 8.173088 9.469988 10.584947 10.536361 40 H 5.845857 6.097936 7.446135 8.444933 8.270376 41 H 2.141692 1.078127 2.141741 3.396441 3.861580 42 H 3.896814 3.396514 2.140640 1.079625 2.158282 43 H 3.400979 3.862812 3.370997 2.159109 1.079828 44 H 2.898790 4.197539 5.176102 5.236873 4.263331 45 H 3.443772 4.433353 5.668883 6.124778 5.451786 46 H 3.359991 3.611700 4.716589 5.485201 5.324291 47 H 3.995973 4.611103 5.522648 5.913007 5.448154 48 H 2.664156 3.038921 3.795321 4.214908 3.949870 31 32 33 34 35 31 C 0.000000 32 H 5.718312 0.000000 33 H 2.931588 4.152733 0.000000 34 H 4.416223 5.387776 5.245855 0.000000 35 H 2.804189 7.004757 4.399315 3.488916 0.000000 36 H 7.763604 9.348295 8.017063 5.250792 5.199759 37 H 9.098617 9.413900 9.050921 5.696919 6.828793 38 H 10.984085 10.350083 10.833111 7.057746 8.936627 39 H 9.377558 8.349916 9.753050 4.964096 8.038094 40 H 7.067439 7.169658 7.724843 2.691314 5.585021 41 H 3.358314 5.064960 5.005891 3.154295 4.414021 42 H 3.376733 6.944283 5.221444 6.904310 5.947103 43 H 2.129375 6.934891 3.784674 6.532455 4.530391 44 H 2.971863 5.153336 2.541500 3.533704 2.451237 45 H 4.131013 4.682077 3.705365 2.395340 3.255497 46 H 4.353218 7.438470 6.391596 2.553089 3.054027 47 H 4.500962 8.579802 6.691567 3.837513 2.508637 48 H 3.199557 7.595609 5.774599 3.652785 2.478176 36 37 38 39 40 36 H 0.000000 37 H 2.263701 0.000000 38 H 4.686252 2.449369 0.000000 39 H 6.303981 4.943486 4.291452 0.000000 40 H 4.768687 4.285773 4.942302 2.466036 0.000000 41 H 8.175978 8.844841 10.138358 7.348697 5.422956 42 H 10.993685 12.213709 13.901001 11.566963 9.466449 43 H 9.610229 11.098972 13.062619 11.485911 9.182578 44 H 5.522640 6.719410 8.685187 7.983377 5.777427 45 H 4.826374 5.502921 7.206526 6.318737 4.272476 46 H 5.800111 6.802265 8.358596 6.287223 3.970707 47 H 5.429680 6.936668 8.818311 7.499505 5.132820 48 H 6.718215 8.072447 9.857053 7.990478 5.625062 41 42 43 44 45 41 H 0.000000 42 H 4.276771 0.000000 43 H 4.940923 2.517423 0.000000 44 H 4.657496 6.246339 4.715456 0.000000 45 H 4.478303 7.181663 6.118518 1.767101 0.000000 46 H 3.371519 6.436870 6.187873 4.651612 4.331810 47 H 4.720277 6.816455 6.074755 4.766797 4.906324 48 H 3.315889 5.104005 4.705275 4.427657 4.776924 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768904 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389103 0.0704132 0.0657431 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6392620415 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5994102278 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= 0.000058 -0.000008 0.000006 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 211. Iteration 1 A*A^-1 deviation from orthogonality is 3.62D-15 for 1363 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 2.92D-15 for 1362 9. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000042 0.000005593 0.000002235 2 9 0.000003022 0.000004354 0.000001716 3 9 -0.000001701 -0.000002761 -0.000002025 4 8 -0.000001468 -0.000001861 -0.000000522 5 7 0.000004974 0.000000892 -0.000000289 6 7 0.000004780 -0.000004431 -0.000001561 7 7 0.000008305 -0.000002523 -0.000000641 8 7 -0.000002337 0.000002035 0.000000395 9 7 -0.000004244 -0.000007312 -0.000003383 10 6 0.000005943 -0.000005287 -0.000000626 11 6 0.000005679 -0.000001492 0.000001537 12 6 0.000002599 -0.000001139 0.000000647 13 6 0.000000651 0.000002399 -0.000000523 14 6 -0.000002093 0.000001735 0.000000758 15 6 -0.000003273 0.000004318 0.000001503 16 6 0.000001125 0.000002648 0.000000849 17 6 -0.000000576 0.000004256 0.000001642 18 6 -0.000000817 0.000001097 0.000000470 19 6 -0.000001891 -0.000006153 -0.000002517 20 6 -0.000001583 -0.000000422 -0.000000236 21 6 -0.000000917 0.000000122 -0.000000682 22 6 -0.000000660 -0.000002298 -0.000001168 23 6 -0.000003744 -0.000003601 -0.000001695 24 6 -0.000003312 -0.000004356 -0.000001694 25 6 -0.000003567 -0.000002116 -0.000000987 26 6 0.000000350 0.000000582 0.000000549 27 6 -0.000000962 -0.000000758 -0.000000775 28 6 -0.000002854 -0.000000420 0.000001540 29 6 0.000000206 0.000001129 -0.000000248 30 6 0.000001662 0.000002595 0.000000840 31 6 0.000001175 0.000002623 0.000002054 32 1 0.000006533 -0.000006304 -0.000001751 33 1 0.000006798 0.000000607 0.000001073 34 1 -0.000001327 -0.000000915 -0.000000754 35 1 -0.000000199 0.000004638 0.000001988 36 1 0.000000203 0.000004718 0.000001977 37 1 0.000000130 0.000001721 0.000000616 38 1 -0.000000745 -0.000001714 -0.000000792 39 1 -0.000004518 -0.000005768 -0.000002702 40 1 -0.000003528 -0.000002364 -0.000001521 41 1 -0.000002205 -0.000002229 -0.000001412 42 1 -0.000000299 0.000001074 0.000000490 43 1 0.000002325 0.000004193 0.000001908 44 1 0.000003960 0.000002576 0.000001075 45 1 0.000003107 0.000000316 0.000000564 46 1 -0.000005295 0.000001636 0.000000009 47 1 -0.000005302 0.000004870 0.000001216 48 1 -0.000004152 0.000003499 0.000000854 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008305 RMS 0.000002833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001325 RMS 0.000000268 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= -3.05D-10 DEPred=-2.49D-10 R= 1.22D+00 Trust test= 1.22D+00 RLast= 1.51D-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 --- 0.00209 0.00259 0.00350 0.00405 0.00727 Eigenvalues --- 0.00863 0.01113 0.01317 0.01680 0.01780 Eigenvalues --- 0.01838 0.01879 0.01932 0.02116 0.02123 Eigenvalues --- 0.02183 0.02192 0.02227 0.02230 0.02239 Eigenvalues --- 0.02251 0.02258 0.02262 0.02272 0.02282 Eigenvalues --- 0.02297 0.02306 0.02314 0.02320 0.02477 Eigenvalues --- 0.02542 0.02639 0.02693 0.03840 0.04571 Eigenvalues --- 0.04767 0.05001 0.05380 0.05498 0.05606 Eigenvalues --- 0.05696 0.05976 0.06030 0.06594 0.07237 Eigenvalues --- 0.07583 0.08310 0.08721 0.09607 0.12741 Eigenvalues --- 0.15357 0.15682 0.15883 0.15975 0.15992 Eigenvalues --- 0.15998 0.16000 0.16000 0.16004 0.16006 Eigenvalues --- 0.16043 0.16106 0.16164 0.16340 0.16952 Eigenvalues --- 0.19005 0.19678 0.20803 0.22031 0.22355 Eigenvalues --- 0.22724 0.23005 0.23309 0.23576 0.23950 Eigenvalues --- 0.24115 0.24540 0.24883 0.24991 0.25054 Eigenvalues --- 0.25163 0.25372 0.25795 0.26128 0.26649 Eigenvalues --- 0.29535 0.29960 0.30955 0.31110 0.32228 Eigenvalues --- 0.33555 0.34268 0.34709 0.34957 0.35018 Eigenvalues --- 0.35058 0.35144 0.35369 0.35834 0.35950 Eigenvalues --- 0.35962 0.35997 0.36034 0.36043 0.36197 Eigenvalues --- 0.36391 0.36463 0.36584 0.36928 0.38454 Eigenvalues --- 0.39435 0.40557 0.41483 0.42199 0.42927 Eigenvalues --- 0.43557 0.43821 0.46102 0.46217 0.46929 Eigenvalues --- 0.47051 0.47343 0.47591 0.47869 0.48283 Eigenvalues --- 0.48852 0.49284 0.50075 0.52617 0.52763 Eigenvalues --- 0.53660 0.53993 0.54853 0.56848 0.60251 Eigenvalues --- 0.64627 0.67826 1.28911 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-7.12417700D-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= 2.08950270D-03 Quartic linear search produced a step of 0.19058. Iteration 1 RMS(Cart)= 0.00002929 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27145 0.00000 -0.00000 0.00000 0.00000 3.27145 R2 3.23498 -0.00000 -0.00000 -0.00000 -0.00000 3.23498 R3 2.56208 -0.00000 -0.00000 -0.00000 -0.00000 2.56207 R4 2.53988 0.00000 -0.00000 0.00000 0.00000 2.53989 R5 2.65512 -0.00000 -0.00000 -0.00000 -0.00000 2.65512 R6 1.83792 -0.00000 -0.00000 -0.00000 -0.00000 1.83792 R7 2.54863 0.00000 -0.00000 -0.00000 -0.00000 2.54863 R8 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R9 2.72579 0.00000 0.00000 0.00000 0.00000 2.72579 R10 2.49241 -0.00000 -0.00000 -0.00000 -0.00000 2.49241 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56235 R12 2.49187 0.00000 0.00000 0.00000 0.00000 2.49187 R13 2.45953 -0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19096 -0.00000 0.00000 -0.00000 -0.00000 2.19096 R16 2.03606 0.00000 -0.00000 0.00000 0.00000 2.03606 R17 2.03570 -0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92501 -0.00000 0.00000 -0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05480 0.00000 0.00000 0.00000 0.00000 2.05480 R21 2.94839 0.00000 0.00000 0.00000 0.00000 2.94839 R22 2.86644 -0.00000 -0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 -0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 -0.00000 -0.00000 -0.00000 -0.00000 2.83392 R25 2.05907 -0.00000 0.00000 -0.00000 0.00000 2.05907 R26 2.05670 -0.00000 -0.00000 -0.00000 -0.00000 2.05670 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 -0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58397 0.00000 -0.00000 0.00000 0.00000 2.58397 R30 2.03355 0.00000 -0.00000 0.00000 0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69667 0.00000 0.00000 0.00000 0.00000 2.69667 R33 2.64353 -0.00000 -0.00000 -0.00000 -0.00000 2.64352 R34 2.64236 -0.00000 -0.00000 -0.00000 -0.00000 2.64236 R35 2.60987 0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64322 -0.00000 -0.00000 -0.00000 -0.00000 2.64321 R38 2.04119 -0.00000 -0.00000 -0.00000 -0.00000 2.04119 R39 2.64087 -0.00000 -0.00000 -0.00000 -0.00000 2.64087 R40 2.61221 0.00000 0.00000 0.00000 0.00000 2.61221 R41 2.04143 -0.00000 -0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 -0.00000 0.00000 0.00000 2.04024 R43 2.62874 0.00000 0.00000 0.00000 0.00000 2.62874 R44 2.62672 0.00000 -0.00000 -0.00000 -0.00000 2.62672 R45 2.61242 -0.00000 -0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 -0.00000 -0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 0.00000 -0.00000 0.00000 0.00000 2.04058 A1 1.56208 0.00000 -0.00000 0.00000 0.00000 1.56208 A2 1.85433 -0.00000 0.00000 -0.00000 -0.00000 1.85433 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12737 -0.00000 0.00000 -0.00000 -0.00000 2.12737 A5 2.23743 0.00000 -0.00000 0.00000 -0.00000 2.23743 A6 1.78478 -0.00000 0.00000 -0.00000 -0.00000 1.78478 A7 1.78531 -0.00000 -0.00000 -0.00000 -0.00000 1.78531 A8 1.95806 0.00000 -0.00000 0.00000 0.00000 1.95806 A9 2.01153 0.00000 -0.00000 0.00000 0.00000 2.01154 A10 2.12122 0.00000 0.00000 0.00000 0.00000 2.12122 A11 2.15040 -0.00000 -0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 -0.00000 -0.00000 -0.00000 -0.00000 1.92736 A13 2.13894 -0.00000 -0.00000 -0.00000 -0.00000 2.13894 A14 2.21680 0.00000 0.00000 0.00000 0.00000 2.21680 A15 1.97138 0.00000 0.00000 0.00000 0.00000 1.97138 A16 1.87806 -0.00000 -0.00000 -0.00000 -0.00000 1.87806 A17 1.88556 -0.00000 0.00000 0.00000 0.00000 1.88556 A18 1.93271 0.00000 -0.00000 -0.00000 -0.00000 1.93271 A19 1.89599 -0.00000 0.00000 0.00000 0.00000 1.89599 A20 1.89845 0.00000 -0.00000 -0.00000 -0.00000 1.89845 A21 1.91363 0.00000 0.00000 0.00000 0.00000 1.91363 A22 1.92782 -0.00000 0.00000 -0.00001 -0.00001 1.92782 A23 1.86737 -0.00000 0.00000 0.00000 0.00000 1.86737 A24 1.90082 -0.00000 0.00000 -0.00000 -0.00000 1.90082 A25 1.93953 0.00000 -0.00000 -0.00000 -0.00000 1.93953 A26 1.91473 0.00000 -0.00000 0.00000 0.00000 1.91473 A27 1.94185 -0.00000 0.00000 -0.00000 -0.00000 1.94185 A28 1.91655 -0.00000 -0.00000 -0.00000 -0.00000 1.91654 A29 1.87955 0.00000 0.00000 -0.00000 -0.00000 1.87955 A30 1.91611 0.00000 0.00000 0.00000 0.00000 1.91611 A31 1.91165 -0.00000 -0.00000 -0.00000 -0.00000 1.91165 A32 1.89729 -0.00000 -0.00000 -0.00000 -0.00000 1.89729 A33 1.91840 0.00000 0.00000 0.00000 0.00000 1.91840 A34 1.92619 0.00000 0.00000 -0.00000 -0.00000 1.92619 A35 1.92875 -0.00000 -0.00000 -0.00000 -0.00000 1.92875 A36 1.89860 -0.00000 0.00000 -0.00000 -0.00000 1.89860 A37 1.89715 -0.00000 0.00000 0.00000 0.00000 1.89716 A38 1.89412 -0.00000 -0.00000 -0.00000 -0.00000 1.89412 A39 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0.00000 0.00000 2.09376 A58 2.09498 -0.00000 0.00000 0.00000 0.00000 2.09498 A59 2.09444 -0.00000 0.00000 -0.00000 -0.00000 2.09444 A60 2.08976 0.00000 -0.00000 0.00000 -0.00000 2.08976 A61 2.09333 -0.00000 0.00000 -0.00000 -0.00000 2.09333 A62 2.10009 0.00000 0.00000 0.00000 0.00000 2.10009 A63 2.10828 0.00000 0.00000 0.00000 0.00000 2.10828 A64 2.08217 -0.00000 -0.00000 -0.00000 -0.00000 2.08217 A65 2.09272 0.00000 0.00000 0.00000 0.00000 2.09272 A66 2.10367 -0.00000 0.00000 0.00000 0.00000 2.10367 A67 2.13468 0.00000 -0.00000 -0.00000 -0.00000 2.13468 A68 2.04482 0.00000 0.00000 -0.00000 0.00000 2.04482 A69 2.08939 -0.00000 0.00000 -0.00000 -0.00000 2.08939 A70 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A71 2.10338 -0.00000 -0.00000 -0.00000 -0.00000 2.10338 A72 2.06839 -0.00000 0.00000 -0.00000 -0.00000 2.06839 A73 2.07459 -0.00000 0.00000 -0.00000 -0.00000 2.07459 A74 2.14020 0.00000 -0.00000 0.00000 0.00000 2.14020 A75 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 A76 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.002996D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902552 8.103182 6.706908 2 9 0 -1.698152 11.030763 3.033295 3 9 0 2.321046 9.169894 -0.074335 4 8 0 1.177347 8.315376 4.492204 5 7 0 1.079665 11.286635 4.980826 6 7 0 2.365366 11.070353 5.325966 7 7 0 2.158791 13.024907 4.211942 8 7 0 -0.480467 7.326298 6.511771 9 7 0 3.576954 4.014918 12.028651 10 6 0 2.968342 12.140045 4.844560 11 6 0 0.977459 12.448225 4.315397 12 6 0 0.046895 10.313808 5.240806 13 6 0 0.063487 9.133625 4.239445 14 6 0 -1.258090 8.319214 4.395843 15 6 0 -1.262398 7.089526 3.487070 16 6 0 -1.427843 7.895350 5.824289 17 6 0 -2.170500 7.374888 8.072272 18 6 0 -0.877175 7.027867 7.795475 19 6 0 2.820677 4.525095 11.313114 20 6 0 0.069120 6.385341 8.712503 21 6 0 -0.209286 6.270905 10.078627 22 6 0 0.686428 5.659976 10.934112 23 6 0 1.889789 5.153184 10.432587 24 6 0 2.181287 5.264700 9.070394 25 6 0 1.275649 5.875372 8.223216 26 6 0 0.192683 9.629692 2.811835 27 6 0 1.221289 9.171730 1.994938 28 6 0 1.317602 9.628066 0.693552 29 6 0 0.423870 10.533438 0.153323 30 6 0 -0.604516 11.000328 0.960138 31 6 0 -0.698096 10.542375 2.258999 32 1 0 4.029001 12.289425 4.960999 33 1 0 0.037793 12.824047 3.946290 34 1 0 0.992101 7.854273 5.328257 35 1 0 -2.085126 8.974998 4.125266 36 1 0 -2.727333 7.232250 8.981996 37 1 0 -1.127426 6.672833 10.482558 38 1 0 0.464610 5.578180 11.988071 39 1 0 3.110540 4.872047 8.683986 40 1 0 1.494796 5.956482 7.169156 41 1 0 1.937710 8.464934 2.381637 42 1 0 0.534329 10.864885 -0.868212 43 1 0 -1.329120 11.713495 0.596313 44 1 0 -0.907573 10.831533 5.209335 45 1 0 0.199057 9.921024 6.243254 46 1 0 -0.411908 6.452202 3.721622 47 1 0 -2.177872 6.517975 3.627612 48 1 0 -1.197609 7.387353 2.442095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849407 0.000000 3 F 8.626071 5.410559 0.000000 4 O 4.647098 4.215477 4.784508 0.000000 5 N 5.382545 3.402149 5.619276 3.012751 0.000000 6 N 6.201780 4.665843 5.725116 3.113912 1.348676 7 N 7.487686 4.499092 5.767115 4.818865 2.185701 8 N 2.551103 5.225478 7.390813 2.793793 4.523503 9 N 9.328390 12.568423 13.214891 9.002782 10.430060 10 C 7.364238 5.127120 5.782415 4.237913 2.077011 11 C 6.297080 3.288142 5.641137 4.141456 1.342585 12 C 3.966807 2.903846 5.893304 2.414966 1.442427 13 C 3.993442 2.856100 4.868941 1.405028 2.493534 14 C 2.844635 3.066381 5.789331 2.437346 3.822681 15 C 3.752994 3.991133 5.463753 2.909529 5.033119 16 C 1.731178 4.206368 7.104392 2.955992 4.301144 17 C 1.711879 6.243383 9.474346 4.990941 5.951670 18 C 2.538391 6.274993 8.760753 4.097602 5.467045 19 C 8.171609 11.458576 12.308444 7.974433 9.425891 20 C 3.975452 7.546960 9.488594 4.771176 6.242539 21 C 4.688220 8.631899 10.857686 6.108252 7.266809 22 C 6.059644 9.846547 11.669507 6.985007 8.200947 23 C 6.749052 10.107858 11.256791 6.767214 8.246042 24 C 6.283984 9.205656 9.944653 5.592346 7.362189 25 C 4.971890 7.896634 8.988664 4.459118 6.311360 26 C 5.204067 2.363748 3.615427 2.349602 2.869968 27 C 6.352207 3.613493 2.343364 2.640381 3.661749 28 C 7.503028 4.066539 1.344050 4.021515 4.603062 29 C 7.740847 3.611724 2.347415 4.930864 4.929722 30 C 6.833725 2.344130 3.602712 4.781160 4.368566 31 C 5.531111 1.355791 4.055042 3.669335 3.335071 32 H 8.283674 6.172565 6.164672 4.913732 3.115214 33 H 6.209123 2.657618 5.893344 4.682384 2.125888 34 H 4.138956 4.753357 5.717075 0.972583 3.451012 35 H 2.844842 2.359729 6.090072 3.348653 4.011428 36 H 2.442386 7.132669 10.547878 6.047969 6.851324 37 H 4.410499 8.649208 11.383112 6.625275 7.511822 38 H 6.753081 10.704962 12.721965 8.011758 9.059041 39 H 7.106782 9.642802 9.787899 5.758888 7.680155 40 H 4.915146 7.283447 7.967237 3.582070 5.776820 41 H 6.501305 4.497515 2.583740 2.248335 3.931160 42 H 8.764793 4.498138 2.587584 5.970555 5.889525 43 H 7.269762 2.557575 4.499266 5.745221 5.020798 44 H 3.696832 2.323760 6.411099 3.345477 2.051451 45 H 3.624846 3.890342 6.706635 2.569306 2.057689 46 H 4.223858 4.805355 5.409637 2.567284 5.213647 47 H 3.538376 4.576964 6.401354 3.903289 5.931513 48 H 4.648427 3.724849 4.678761 3.271787 5.180302 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850036 6.687978 0.000000 9 N 9.806788 12.012162 7.606830 0.000000 10 C 1.318929 1.355935 6.151913 10.862747 0.000000 11 C 2.201379 1.318640 5.760534 11.720595 2.082931 12 C 2.440271 3.587301 3.289176 9.910206 3.467997 13 C 3.198451 4.419630 2.953944 9.960790 4.224086 14 C 4.643633 5.818285 2.463277 10.008215 5.715140 15 C 5.691150 6.889029 3.133097 10.287427 6.726788 16 C 4.971660 6.463433 1.301528 8.865656 6.189002 17 C 6.463184 8.097384 2.300812 7.744389 7.715733 18 C 5.740579 7.617303 1.376348 6.843750 7.044875 19 C 8.882210 11.095565 6.465074 1.159408 9.992571 20 C 6.220186 8.288885 2.455741 5.377792 7.515523 21 C 7.228508 9.254314 3.729591 4.819511 8.481720 22 C 7.971343 10.079565 4.867789 3.501339 9.180472 23 C 7.830494 10.036574 5.070831 2.586426 9.011412 24 C 6.910877 9.155647 4.228672 3.501590 8.108483 25 C 6.047261 8.245369 2.849240 4.820646 7.316191 26 C 3.621728 4.165737 4.410022 11.310556 4.258888 27 C 4.001179 4.543236 5.167532 11.524638 4.470284 28 C 4.963594 4.962378 6.510213 12.848991 5.125022 29 C 5.551029 5.068507 7.178680 13.908863 5.573440 30 C 5.280677 4.723241 6.658417 13.740183 5.399352 31 C 4.366904 4.258962 5.336346 12.503194 4.762399 32 H 2.094521 2.144692 6.882792 10.891442 1.077437 33 H 3.224368 2.146986 6.088968 12.467998 3.140520 34 H 3.497004 5.416899 1.961611 8.143549 4.744190 35 H 5.063504 5.866866 3.314898 10.914442 6.006034 36 H 7.350726 8.954469 3.340548 7.705671 8.581698 37 H 7.624186 9.511503 4.075870 5.620152 8.857355 38 H 8.840841 10.899183 5.825714 3.483120 10.017809 39 H 7.088764 9.347414 4.861810 3.484106 8.221023 40 H 5.505171 7.690815 2.492029 5.632028 6.768422 41 H 3.954765 4.918561 4.919561 10.749634 4.542536 42 H 6.462411 5.754349 8.247155 14.916725 6.339260 43 H 6.035933 5.192119 7.413526 14.629970 6.057865 44 H 3.283713 3.899779 3.763699 10.633922 4.107065 45 H 2.618256 4.195340 2.695638 8.931019 3.814359 46 H 5.622676 7.074557 2.924667 9.531952 6.711083 47 H 6.652034 7.841444 3.442811 10.486218 7.718299 48 H 5.880136 6.795572 4.132830 11.228171 6.761292 11 12 13 14 15 11 C 0.000000 12 C 2.505608 0.000000 13 C 3.439140 1.547847 0.000000 14 C 4.696050 2.528903 1.560222 0.000000 15 C 5.866749 3.896900 2.549977 1.529058 0.000000 16 C 5.365716 2.892100 2.503821 1.499644 2.477764 17 C 7.054255 4.644490 4.772255 3.903892 4.682965 18 C 6.703052 4.263525 4.238444 3.656524 4.326032 19 C 10.730401 8.836063 8.881298 8.881459 9.192104 20 C 7.544414 5.242711 5.249890 4.912728 5.438195 21 C 8.531265 6.309929 6.508888 6.131035 6.725163 22 C 9.485379 7.381117 7.567883 7.321315 7.829430 23 C 9.563995 7.548701 7.585137 7.508339 7.869302 24 C 8.698404 6.686917 6.541538 6.558261 6.808998 25 C 7.652606 5.486740 5.287341 5.200094 5.508805 26 C 3.289483 2.527681 1.516854 2.516184 3.004271 27 C 4.022363 3.635823 2.525821 3.555060 3.568015 28 C 4.602908 4.771003 3.793499 4.696195 4.572125 29 C 4.614730 5.106157 4.334253 5.072549 5.081131 30 C 3.982061 4.384035 3.832057 4.406768 4.702400 31 C 3.266270 3.081952 2.546911 3.134030 3.707932 32 H 3.123128 4.454046 5.119083 6.635910 7.563750 33 H 1.077244 2.824386 3.702136 4.709027 5.897975 34 H 4.704307 2.636357 1.919525 2.479702 3.009579 35 H 4.634532 2.753608 2.157484 1.089612 2.153875 36 H 7.918904 5.584697 5.822001 4.936898 5.688640 37 H 8.707443 6.489352 6.815440 6.306800 7.009187 38 H 10.311667 8.253862 8.534828 8.253659 8.805325 39 H 9.001839 7.131212 6.870191 7.025386 7.144770 40 H 7.110155 4.980084 4.552591 4.566415 4.737475 41 H 4.530797 3.894659 2.722372 3.780396 3.654370 42 H 5.438118 6.153160 5.413604 6.115839 6.037387 43 H 4.437536 5.042208 4.676270 5.095354 5.453625 44 H 2.639350 1.086296 2.183239 2.663902 4.134575 45 H 3.272505 1.087351 2.157226 2.846401 4.213049 46 H 6.183462 4.174975 2.772034 2.157853 1.088361 47 H 6.752557 4.686185 3.498522 2.163478 1.088354 48 H 5.818300 4.236238 2.805406 2.165446 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222912 1.367380 0.000000 19 C 7.715942 6.598199 5.684345 0.000000 20 C 3.586475 2.530809 1.466034 4.218384 0.000000 21 C 4.714138 3.015062 2.496368 3.708435 1.398893 22 C 5.964674 4.392390 3.763911 2.446757 2.417183 23 C 6.305757 5.195479 4.257333 1.427017 2.791368 24 C 5.521171 4.938338 3.753447 2.446555 2.417679 25 C 4.140535 3.761286 2.479084 3.709156 1.398278 26 C 3.835222 6.192009 5.722828 10.258413 6.734907 27 C 4.828144 7.187967 6.530385 10.534595 7.363229 28 C 6.071593 8.466947 7.874985 11.877486 8.739425 29 C 6.522899 8.911619 8.507893 12.899063 9.517989 30 C 5.829127 8.135021 7.910538 12.682457 9.047157 31 C 4.500063 6.781968 6.560214 11.426567 7.714743 32 H 7.059059 8.500971 7.732322 10.104169 8.038199 33 H 5.474214 7.182870 7.017770 11.440593 8.010911 34 H 2.470599 4.214436 3.203795 7.088416 3.802995 35 H 2.117626 4.259871 4.326765 9.774135 5.691207 36 H 3.478432 1.076107 2.207417 6.598729 2.934286 37 H 4.825377 2.718522 2.721964 4.570572 2.155799 38 H 6.851487 5.050292 4.634635 2.667510 3.396656 39 H 6.157528 5.876035 4.619403 2.667716 3.397221 40 H 3.756287 4.032603 2.677011 4.580308 2.144385 41 H 4.848012 7.102740 6.268842 9.801696 6.920707 42 H 7.580094 9.971381 9.579902 13.921388 10.586445 43 H 6.474544 8.684550 8.601587 13.555212 9.809019 44 H 3.044670 4.662594 4.599665 9.535572 5.744104 45 H 2.631671 3.929748 3.455145 7.854453 4.314526 46 H 2.745179 4.782484 4.140548 8.473141 5.014454 47 H 2.699091 4.526517 4.395780 9.382112 5.560816 48 H 3.427872 5.713630 5.374996 10.150573 6.475079 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015566 9.053939 8.999731 7.885256 6.674637 27 C 8.706743 9.619113 9.369607 8.139322 7.047012 28 C 10.083728 11.000600 10.733163 9.484534 8.413104 29 C 10.820432 11.834060 11.694414 10.505345 9.356617 30 C 10.279615 11.387100 11.407801 10.316703 9.085840 31 C 8.923619 10.050488 10.126602 9.085142 7.826141 32 H 8.965254 9.528927 9.243400 8.345533 7.704744 33 H 8.978323 10.028673 10.214895 9.380551 8.252786 34 H 5.149408 6.027767 5.844306 4.703577 3.518129 35 H 6.802456 8.064196 8.377858 7.511516 6.139681 36 H 2.909870 4.235159 5.267309 5.289009 4.294267 37 H 1.080595 2.125993 3.378671 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399719 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079650 41 H 8.286556 9.087261 8.705617 7.418914 6.424033 42 H 11.894995 12.899963 12.734553 11.526075 10.397060 43 H 10.990455 12.148153 12.253626 11.212492 9.951792 44 H 6.707975 7.877747 8.206780 7.445700 6.197860 45 H 5.310387 6.355959 6.568210 5.796836 4.631048 46 H 6.362817 7.338527 7.212649 6.061698 4.841996 47 H 6.749220 7.894639 8.044638 7.084972 5.784403 48 H 7.780737 8.868358 8.852768 7.736726 6.467182 26 27 28 29 30 26 C 0.000000 27 C 1.391072 0.000000 28 C 2.398451 1.382434 0.000000 29 C 2.817426 2.425216 1.382138 0.000000 30 C 2.437816 2.783549 2.376702 1.387989 0.000000 31 C 1.390002 2.373275 2.711020 2.385950 1.380404 32 H 5.139107 5.138170 5.713635 6.260528 6.256048 33 H 3.393358 4.306722 4.736298 4.447757 3.557473 34 H 3.181755 3.591551 4.973207 5.854977 5.614919 35 H 2.709639 3.938195 4.876651 4.949760 4.038837 36 H 7.234993 8.256645 9.528890 9.938481 9.113450 37 H 8.326205 9.154269 10.513620 11.135703 10.472684 38 H 10.034541 10.646543 12.028938 12.830336 12.335235 39 H 8.101311 8.173122 9.470026 10.584978 10.536380 40 H 5.845872 6.097964 7.446166 8.444959 8.270393 41 H 2.141694 1.078127 2.141738 3.396441 3.861580 42 H 3.896814 3.396514 2.140641 1.079625 2.158281 43 H 3.400979 3.862811 3.370996 2.159109 1.079828 44 H 2.898792 4.197541 5.176103 5.236875 4.263333 45 H 3.443770 4.433350 5.668876 6.124773 5.451783 46 H 3.360013 3.611731 4.716622 5.485232 5.324316 47 H 3.995974 4.611110 5.522654 5.913010 5.448151 48 H 2.664152 3.038918 3.795324 4.214917 3.949879 31 32 33 34 35 31 C 0.000000 32 H 5.718254 0.000000 33 H 2.931639 4.152733 0.000000 34 H 4.416221 5.387784 5.245874 0.000000 35 H 2.804189 7.004743 4.399318 3.488916 0.000000 36 H 7.763596 9.348341 8.017010 5.250801 5.199753 37 H 9.098604 9.413950 9.050854 5.696929 6.828785 38 H 10.984078 10.350141 10.833051 7.057759 8.936623 39 H 9.377569 8.349953 9.753043 4.964109 8.038102 40 H 7.067449 7.169680 7.724841 2.691323 5.585029 41 H 3.358315 5.064912 5.005966 3.154307 4.414025 42 H 3.376734 6.944188 5.221522 6.904315 5.947103 43 H 2.129375 6.934814 3.784723 6.532455 4.530389 44 H 2.971864 5.153337 2.541479 3.533692 2.451236 45 H 4.131010 4.682090 3.705346 2.395329 3.255508 46 H 4.353238 7.438474 6.391644 2.553099 3.054027 47 H 4.500959 8.579791 6.691582 3.837526 2.508629 48 H 3.199563 7.595567 5.774640 3.652776 2.478178 36 37 38 39 40 36 H 0.000000 37 H 2.263699 0.000000 38 H 4.686250 2.449370 0.000000 39 H 6.303978 4.943485 4.291451 0.000000 40 H 4.768684 4.285771 4.942300 2.466037 0.000000 41 H 8.175994 8.844862 10.138389 7.348739 5.422992 42 H 10.993683 12.213709 13.901011 11.566999 9.466478 43 H 9.610216 11.098955 13.062608 11.485925 9.182591 44 H 5.522620 6.719374 8.685152 7.983352 5.777404 45 H 4.826384 5.502909 7.206507 6.318709 4.272450 46 H 5.800104 6.802271 8.358611 6.287256 3.970737 47 H 5.429690 6.936692 8.818345 7.499553 5.132865 48 H 6.718216 8.072453 9.857065 7.990502 5.625082 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940923 2.517422 0.000000 44 H 4.657500 6.246341 4.715457 0.000000 45 H 4.478302 7.181658 6.118515 1.767101 0.000000 46 H 3.371551 6.436902 6.187895 4.651613 4.331816 47 H 4.720288 6.816457 6.074750 4.766789 4.906334 48 H 3.315881 5.104015 4.705286 4.427653 4.776921 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768904 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389114 0.0704130 0.0657429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6394330407 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5995812247 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= 0.000031 -0.000006 0.000004 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1665. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 3126 2661. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1665. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3007 1519. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 -0.000000201 0.000005542 0.000002326 2 9 0.000002997 0.000004475 0.000001880 3 9 -0.000002176 -0.000002625 -0.000001728 4 8 -0.000000487 -0.000001976 -0.000000749 5 7 0.000004143 -0.000000558 -0.000000065 6 7 0.000004897 -0.000003690 -0.000000691 7 7 0.000007848 -0.000002812 0.000000445 8 7 -0.000002040 0.000001263 0.000000049 9 7 -0.000004020 -0.000007409 -0.000003568 10 6 0.000006197 -0.000004791 -0.000001682 11 6 0.000006060 -0.000001847 0.000000226 12 6 0.000002960 -0.000000127 0.000000645 13 6 -0.000000278 0.000001990 0.000000081 14 6 -0.000001159 0.000003010 0.000000816 15 6 -0.000004014 0.000003822 0.000001339 16 6 0.000000031 0.000002620 0.000001521 17 6 -0.000000621 0.000004134 0.000001384 18 6 -0.000000880 0.000001805 0.000000647 19 6 -0.000002567 -0.000005808 -0.000002365 20 6 -0.000001674 -0.000000196 -0.000000299 21 6 -0.000000853 -0.000000023 -0.000000081 22 6 -0.000001405 -0.000001916 -0.000001185 23 6 -0.000002956 -0.000003966 -0.000001809 24 6 -0.000003612 -0.000004113 -0.000002122 25 6 -0.000002852 -0.000002552 -0.000001208 26 6 0.000000527 0.000000533 0.000000526 27 6 -0.000000887 -0.000001105 -0.000000303 28 6 -0.000002399 -0.000000271 0.000000251 29 6 0.000000381 0.000000999 0.000000049 30 6 0.000001418 0.000002637 0.000001336 31 6 0.000000907 0.000002805 0.000001120 32 1 0.000006554 -0.000006536 -0.000001792 33 1 0.000006957 0.000001113 0.000001266 34 1 -0.000001290 -0.000001090 -0.000000687 35 1 -0.000000245 0.000004571 0.000002001 36 1 0.000000245 0.000004732 0.000001958 37 1 0.000000165 0.000001595 0.000000657 38 1 -0.000000845 -0.000001687 -0.000000691 39 1 -0.000004352 -0.000005816 -0.000002819 40 1 -0.000003420 -0.000002443 -0.000001515 41 1 -0.000002273 -0.000002170 -0.000001150 42 1 -0.000000186 0.000001035 0.000000470 43 1 0.000002354 0.000004156 0.000001947 44 1 0.000003986 0.000002480 0.000001159 45 1 0.000003136 0.000000086 0.000000432 46 1 -0.000005017 0.000001693 0.000000055 47 1 -0.000004998 0.000005040 0.000001275 48 1 -0.000004056 0.000003386 0.000000649 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007848 RMS 0.000002796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000777 RMS 0.000000170 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= -5.78D-11 DEPred=-1.00D-10 R= 5.76D-01 Trust test= 5.76D-01 RLast= 1.54D-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 --- 0.00214 0.00255 0.00350 0.00377 0.00695 Eigenvalues --- 0.00861 0.01110 0.01325 0.01679 0.01768 Eigenvalues --- 0.01839 0.01876 0.01934 0.02112 0.02123 Eigenvalues --- 0.02183 0.02192 0.02227 0.02231 0.02240 Eigenvalues --- 0.02252 0.02258 0.02263 0.02271 0.02282 Eigenvalues --- 0.02297 0.02308 0.02314 0.02321 0.02536 Eigenvalues --- 0.02549 0.02673 0.02690 0.03805 0.04607 Eigenvalues --- 0.04782 0.04978 0.05364 0.05507 0.05617 Eigenvalues --- 0.05696 0.05972 0.06032 0.06612 0.07002 Eigenvalues --- 0.07561 0.08344 0.08571 0.09608 0.12750 Eigenvalues --- 0.15378 0.15662 0.15879 0.15976 0.15989 Eigenvalues --- 0.15998 0.16000 0.16001 0.16005 0.16007 Eigenvalues --- 0.16047 0.16126 0.16293 0.16340 0.16966 Eigenvalues --- 0.19056 0.19762 0.20443 0.22033 0.22292 Eigenvalues --- 0.22710 0.23018 0.23181 0.23577 0.23952 Eigenvalues --- 0.24178 0.24541 0.24892 0.24992 0.25068 Eigenvalues --- 0.25170 0.25441 0.25807 0.26078 0.26586 Eigenvalues --- 0.29442 0.30019 0.30970 0.31286 0.32282 Eigenvalues --- 0.33632 0.34268 0.34703 0.34946 0.35027 Eigenvalues --- 0.35069 0.35135 0.35345 0.35834 0.35949 Eigenvalues --- 0.35964 0.35997 0.36036 0.36040 0.36202 Eigenvalues --- 0.36392 0.36469 0.36587 0.36985 0.38497 Eigenvalues --- 0.39169 0.40901 0.41489 0.42210 0.42931 Eigenvalues --- 0.43530 0.44132 0.46111 0.46221 0.46849 Eigenvalues --- 0.47190 0.47442 0.47645 0.47868 0.48303 Eigenvalues --- 0.48863 0.49495 0.50135 0.52584 0.52846 Eigenvalues --- 0.53724 0.53946 0.54777 0.56608 0.60186 Eigenvalues --- 0.64852 0.67456 1.28861 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-2.46773118D-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= 2.14444933D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001507 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27145 0.00000 0.00000 0.00000 0.00000 3.27145 R2 3.23498 -0.00000 0.00000 -0.00000 -0.00000 3.23498 R3 2.56207 -0.00000 0.00000 -0.00000 -0.00000 2.56207 R4 2.53989 0.00000 0.00000 0.00000 0.00000 2.53989 R5 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R6 1.83792 -0.00000 0.00000 -0.00000 -0.00000 1.83792 R7 2.54863 0.00000 0.00000 0.00000 0.00000 2.54863 R8 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R9 2.72579 0.00000 0.00000 0.00000 0.00000 2.72579 R10 2.49241 0.00000 0.00000 0.00000 0.00000 2.49241 R11 2.56235 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49187 0.00000 0.00000 0.00000 0.00000 2.49187 R13 2.45953 -0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19096 -0.00000 0.00000 -0.00000 -0.00000 2.19096 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92501 -0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05480 0.00000 0.00000 0.00000 0.00000 2.05480 R21 2.94839 0.00000 0.00000 0.00000 0.00000 2.94839 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05907 -0.00000 0.00000 0.00000 0.00000 2.05907 R26 2.05670 0.00000 0.00000 0.00000 0.00000 2.05670 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58397 0.00000 0.00000 0.00000 0.00000 2.58397 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69667 0.00000 0.00000 0.00000 0.00000 2.69667 R33 2.64352 -0.00000 0.00000 -0.00000 -0.00000 2.64352 R34 2.64236 0.00000 0.00000 -0.00000 -0.00000 2.64236 R35 2.60987 -0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64087 0.00000 0.00000 -0.00000 -0.00000 2.64087 R40 2.61221 -0.00000 0.00000 -0.00000 -0.00000 2.61221 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62874 -0.00000 0.00000 0.00000 0.00000 2.62874 R44 2.62672 0.00000 0.00000 0.00000 0.00000 2.62672 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 -0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 -0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85433 -0.00000 0.00000 0.00000 0.00000 1.85433 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12737 -0.00000 0.00000 -0.00000 -0.00000 2.12737 A5 2.23743 0.00000 0.00000 0.00000 0.00000 2.23743 A6 1.78478 0.00000 0.00000 0.00000 0.00000 1.78478 A7 1.78531 0.00000 0.00000 -0.00000 -0.00000 1.78531 A8 1.95806 0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01154 -0.00000 0.00000 -0.00000 -0.00000 2.01154 A10 2.12122 0.00000 0.00000 0.00000 0.00000 2.12122 A11 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13894 0.00000 0.00000 0.00000 0.00000 2.13894 A14 2.21680 -0.00000 0.00000 -0.00000 -0.00000 2.21680 A15 1.97138 -0.00000 0.00000 -0.00000 -0.00000 1.97138 A16 1.87806 -0.00000 0.00000 -0.00000 -0.00000 1.87806 A17 1.88556 0.00000 0.00000 0.00000 0.00000 1.88557 A18 1.93271 0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.89599 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89845 0.00000 0.00000 0.00000 0.00000 1.89845 A21 1.91363 0.00000 0.00000 0.00000 0.00000 1.91363 A22 1.92782 -0.00000 0.00000 -0.00000 -0.00000 1.92782 A23 1.86737 -0.00000 0.00000 -0.00000 -0.00000 1.86737 A24 1.90082 -0.00000 0.00000 0.00000 0.00000 1.90082 A25 1.93953 -0.00000 0.00000 -0.00000 -0.00000 1.93953 A26 1.91473 0.00000 0.00000 0.00000 0.00000 1.91474 A27 1.94185 -0.00000 0.00000 -0.00000 -0.00000 1.94185 A28 1.91654 0.00000 0.00000 -0.00000 -0.00000 1.91654 A29 1.87955 0.00000 0.00000 0.00000 0.00000 1.87955 A30 1.91611 -0.00000 0.00000 -0.00000 -0.00000 1.91611 A31 1.91165 0.00000 0.00000 0.00000 0.00000 1.91165 A32 1.89729 -0.00000 0.00000 -0.00000 -0.00000 1.89729 A33 1.91840 0.00000 0.00000 0.00000 0.00000 1.91840 A34 1.92619 -0.00000 0.00000 -0.00000 -0.00000 1.92619 A35 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A36 1.89860 -0.00000 0.00000 -0.00000 -0.00000 1.89860 A37 1.89716 -0.00000 0.00000 -0.00000 -0.00000 1.89716 A38 1.89412 -0.00000 0.00000 -0.00000 -0.00000 1.89412 A39 1.98586 0.00000 0.00000 0.00000 0.00000 1.98586 A40 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.834869D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902561 8.103163 6.706900 2 9 0 -1.698145 11.030770 3.033302 3 9 0 2.321049 9.169900 -0.074333 4 8 0 1.177343 8.315362 4.492197 5 7 0 1.079668 11.286626 4.980825 6 7 0 2.365376 11.070333 5.325934 7 7 0 2.158784 13.024911 4.211954 8 7 0 -0.480470 7.326295 6.511770 9 7 0 3.576958 4.014939 12.028657 10 6 0 2.968346 12.140029 4.844530 11 6 0 0.977452 12.448229 4.315420 12 6 0 0.046899 10.313798 5.240809 13 6 0 0.063487 9.133618 4.239444 14 6 0 -1.258093 8.319210 4.395842 15 6 0 -1.262404 7.089525 3.487066 16 6 0 -1.427847 7.895343 5.824286 17 6 0 -2.170508 7.374873 8.072266 18 6 0 -0.877180 7.027862 7.795472 19 6 0 2.820682 4.525113 11.313118 20 6 0 0.069118 6.385343 8.712502 21 6 0 -0.209288 6.270910 10.078627 22 6 0 0.686429 5.659986 10.934113 23 6 0 1.889791 5.153197 10.432590 24 6 0 2.181288 5.264711 9.070396 25 6 0 1.275648 5.875376 8.223216 26 6 0 0.192684 9.629690 2.811836 27 6 0 1.221290 9.171729 1.994938 28 6 0 1.317606 9.628071 0.693555 29 6 0 0.423877 10.533450 0.153329 30 6 0 -0.604508 11.000339 0.960146 31 6 0 -0.698091 10.542380 2.259004 32 1 0 4.029008 12.289404 4.960948 33 1 0 0.037780 12.824062 3.946340 34 1 0 0.992099 7.854260 5.328252 35 1 0 -2.085129 8.974996 4.125267 36 1 0 -2.727342 7.232231 8.981988 37 1 0 -1.127429 6.672836 10.482557 38 1 0 0.464611 5.578193 11.988073 39 1 0 3.110543 4.872060 8.683989 40 1 0 1.494795 5.956486 7.169157 41 1 0 1.937709 8.464929 2.381635 42 1 0 0.534339 10.864902 -0.868203 43 1 0 -1.329109 11.713511 0.596324 44 1 0 -0.907568 10.831523 5.209344 45 1 0 0.199067 9.921011 6.243255 46 1 0 -0.411922 6.452193 3.721624 47 1 0 -2.177884 6.517982 3.627599 48 1 0 -1.197604 7.387353 2.442092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849414 0.000000 3 F 8.626074 5.410560 0.000000 4 O 4.647102 4.215477 4.784505 0.000000 5 N 5.382557 3.402140 5.619268 3.012758 0.000000 6 N 6.201800 4.665826 5.725076 3.113906 1.348676 7 N 7.487695 4.499080 5.767122 4.818881 2.185701 8 N 2.551103 5.225477 7.390814 2.793792 4.523499 9 N 9.328389 12.568413 13.214889 9.002778 10.430044 10 C 7.364256 5.127099 5.782376 4.237914 2.077012 11 C 6.297085 3.288136 5.641155 4.141474 1.342585 12 C 3.966818 2.903845 5.893301 2.414968 1.442428 13 C 3.993447 2.856100 4.868940 1.405028 2.493534 14 C 2.844634 3.066384 5.789334 2.437345 3.822681 15 C 3.752987 3.991138 5.463758 2.909524 5.033118 16 C 1.731179 4.206370 7.104394 2.955992 4.301146 17 C 1.711879 6.243385 9.474348 4.990944 5.951677 18 C 2.538391 6.274991 8.760755 4.097603 5.467043 19 C 8.171609 11.458565 12.308441 7.974429 9.425875 20 C 3.975452 7.546954 9.488594 4.771175 6.242532 21 C 4.688221 8.631892 10.857686 6.108251 7.266802 22 C 6.059644 9.846538 11.669505 6.985005 8.200936 23 C 6.749051 10.107848 11.256789 6.767210 8.246028 24 C 6.283983 9.205647 9.944652 5.592341 7.362175 25 C 4.971889 7.896628 8.988663 4.459114 6.311349 26 C 5.204071 2.363748 3.615427 2.349601 2.869963 27 C 6.352209 3.613493 2.343364 2.640378 3.661744 28 C 7.503031 4.066538 1.344050 4.021512 4.603054 29 C 7.740851 3.611724 2.347415 4.930862 4.929711 30 C 6.833730 2.344130 3.602712 4.781159 4.368554 31 C 5.531116 1.355791 4.055043 3.669334 3.335062 32 H 8.283695 6.172541 6.164615 4.913729 3.115215 33 H 6.209121 2.657625 5.893389 4.682408 2.125888 34 H 4.138961 4.753359 5.717074 0.972583 3.451016 35 H 2.844841 2.359734 6.090076 3.348653 4.011428 36 H 2.442386 7.132672 10.547880 6.047972 6.851333 37 H 4.410500 8.649202 11.383112 6.625275 7.511816 38 H 6.753081 10.704953 12.721963 8.011756 9.059030 39 H 7.106781 9.642793 9.787897 5.758881 7.680139 40 H 4.915144 7.283441 7.967237 3.582064 5.776809 41 H 6.501308 4.497515 2.583740 2.248332 3.931157 42 H 8.764797 4.498138 2.587584 5.970552 5.889513 43 H 7.269767 2.557575 4.499266 5.745220 5.020786 44 H 3.696839 2.323761 6.411100 3.345478 2.051450 45 H 3.624863 3.890344 6.706630 2.569307 2.057691 46 H 4.223844 4.805364 5.409653 2.567284 5.213653 47 H 3.538369 4.576963 6.401356 3.903288 5.931512 48 H 4.648425 3.724857 4.678759 3.271774 5.180296 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850038 6.687977 0.000000 9 N 9.806784 12.012146 7.606829 0.000000 10 C 1.318929 1.355935 6.151915 10.862743 0.000000 11 C 2.201379 1.318640 5.760530 11.720574 2.082932 12 C 2.440271 3.587302 3.289169 9.910187 3.467998 13 C 3.198440 4.419636 2.953942 9.960783 4.224079 14 C 4.643627 5.818288 2.463277 10.008214 5.715135 15 C 5.691138 6.889034 3.133100 10.287433 6.726778 16 C 4.971665 6.463435 1.301527 8.865654 6.189006 17 C 6.463204 8.097388 2.300812 7.744389 7.715751 18 C 5.740589 7.617301 1.376347 6.843749 7.044883 19 C 8.882206 11.095549 6.465073 1.159408 9.992566 20 C 6.220191 8.288878 2.455740 5.377792 7.515527 21 C 7.228517 9.254304 3.729590 4.819511 8.481727 22 C 7.971348 10.079552 4.867787 3.501338 9.180475 23 C 7.830492 10.036560 5.070830 2.586426 9.011410 24 C 6.910871 9.155636 4.228670 3.501590 8.108478 25 C 6.047258 8.245362 2.849239 4.820647 7.316189 26 C 3.621703 4.165741 4.410020 11.310550 4.258867 27 C 4.001145 4.543244 5.167531 11.524633 4.470256 28 C 4.963555 4.962382 6.510213 12.848987 5.124985 29 C 5.550991 5.068502 7.178681 13.908857 5.573400 30 C 5.280645 4.723232 6.658417 13.740175 5.399316 31 C 4.366878 4.258956 5.336345 12.503186 4.762372 32 H 2.094521 2.144691 6.882796 10.891447 1.077437 33 H 3.224368 2.146986 6.088962 12.467970 3.140520 34 H 3.497002 5.416909 1.961612 8.143545 4.744192 35 H 5.063500 5.866866 3.314898 10.914439 6.006029 36 H 7.350751 8.954474 3.340548 7.705671 8.581720 37 H 7.624199 9.511493 4.075869 5.620152 8.857365 38 H 8.840849 10.899168 5.825713 3.483119 10.017814 39 H 7.088752 9.347402 4.861808 3.484107 8.221013 40 H 5.505162 7.690810 2.492028 5.632029 6.768416 41 H 3.954735 4.918575 4.919562 10.749632 4.542514 42 H 6.462370 5.754342 8.247156 14.916719 6.339216 43 H 6.035902 5.192104 7.413526 14.629961 6.057829 44 H 3.283716 3.899776 3.763689 10.633900 4.107066 45 H 2.618265 4.195339 2.695630 8.930997 3.814365 46 H 5.622670 7.074572 2.924666 9.531956 6.711082 47 H 6.652027 7.841447 3.442823 10.486240 7.718292 48 H 5.880112 6.795573 4.132831 11.228172 6.761271 11 12 13 14 15 11 C 0.000000 12 C 2.505608 0.000000 13 C 3.439150 1.547847 0.000000 14 C 4.696054 2.528904 1.560222 0.000000 15 C 5.866757 3.896899 2.549976 1.529058 0.000000 16 C 5.365716 2.892100 2.503822 1.499644 2.477763 17 C 7.054253 4.644493 4.772257 3.903891 4.682962 18 C 6.703044 4.263519 4.238443 3.656524 4.326033 19 C 10.730380 8.836044 8.881290 8.881458 9.192110 20 C 7.544402 5.242700 5.249886 4.912727 5.438199 21 C 8.531248 6.309917 6.508883 6.131034 6.725166 22 C 9.485359 7.381102 7.567877 7.321314 7.829434 23 C 9.563975 7.548684 7.585129 7.508338 7.869307 24 C 8.698388 6.686900 6.541531 6.558260 6.809004 25 C 7.652594 5.486726 5.287336 5.200093 5.508810 26 C 3.289496 2.527680 1.516853 2.516185 3.004273 27 C 4.022381 3.635821 2.525820 3.555062 3.568018 28 C 4.602923 4.771000 3.793498 4.696197 4.572129 29 C 4.614740 5.106154 4.334252 5.072552 5.081138 30 C 3.982065 4.384033 3.832057 4.406771 4.702405 31 C 3.266275 3.081951 2.546910 3.134032 3.707936 32 H 3.123128 4.454046 5.119073 6.635903 7.563736 33 H 1.077244 2.824387 3.702154 4.709037 5.897993 34 H 4.704317 2.636356 1.919526 2.479704 3.009579 35 H 4.634534 2.753610 2.157486 1.089612 2.153875 36 H 7.918902 5.584702 5.822004 4.936898 5.688636 37 H 8.707426 6.489342 6.815437 6.306799 7.009189 38 H 10.311645 8.253848 8.534823 8.253657 8.805329 39 H 9.001823 7.131193 6.870183 7.025385 7.144776 40 H 7.110147 4.980069 4.552585 4.566414 4.737480 41 H 4.530817 3.894657 2.722372 3.780398 3.654372 42 H 5.438126 6.153157 5.413604 6.115842 6.037394 43 H 4.437534 5.042206 4.676270 5.095356 5.453631 44 H 2.639345 1.086296 2.183239 2.663901 4.134573 45 H 3.272501 1.087351 2.157227 2.846404 4.213050 46 H 6.183479 4.174977 2.772038 2.157853 1.088361 47 H 6.752561 4.686185 3.498522 2.163478 1.088355 48 H 5.818307 4.236235 2.805400 2.165446 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715940 6.598200 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714137 3.015063 2.496368 3.708436 1.398893 22 C 5.964672 4.392391 3.763910 2.446757 2.417182 23 C 6.305755 5.195479 4.257333 1.427018 2.791368 24 C 5.521169 4.938338 3.753446 2.446555 2.417678 25 C 4.140533 3.761286 2.479084 3.709155 1.398278 26 C 3.835223 6.192011 5.722827 10.258405 6.734903 27 C 4.828145 7.187968 6.530385 10.534589 7.363227 28 C 6.071594 8.466948 7.874986 11.877480 8.739424 29 C 6.522901 8.911621 8.507893 12.899057 9.517987 30 C 5.829129 8.135023 7.910538 12.682449 9.047153 31 C 4.500064 6.781970 6.560212 11.426559 7.714739 32 H 7.059064 8.500994 7.732336 10.104173 8.038210 33 H 5.474213 7.182858 7.017756 11.440564 8.010892 34 H 2.470602 4.214440 3.203797 7.088410 3.802994 35 H 2.117625 4.259869 4.326763 9.774132 5.691205 36 H 3.478432 1.076107 2.207417 6.598729 2.934285 37 H 4.825376 2.718524 2.721964 4.570572 2.155799 38 H 6.851485 5.050293 4.634635 2.667510 3.396655 39 H 6.157526 5.876034 4.619403 2.667716 3.397221 40 H 3.756285 4.032601 2.677010 4.580308 2.144385 41 H 4.848013 7.102742 6.268843 9.801693 6.920707 42 H 7.580096 9.971383 9.579902 13.921381 10.586444 43 H 6.474546 8.684552 8.601586 13.555203 9.809015 44 H 3.044667 4.662592 4.599654 9.535550 5.744089 45 H 2.631675 3.929756 3.455141 7.854431 4.314513 46 H 2.745173 4.782473 4.140544 8.473143 5.014453 47 H 2.699095 4.526520 4.395791 9.382132 5.560832 48 H 3.427871 5.713629 5.374996 10.150574 6.475079 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015562 9.053934 8.999725 7.885250 6.674633 27 C 8.706740 9.619109 9.369602 8.139317 7.047009 28 C 10.083725 11.000596 10.733158 9.484531 8.413102 29 C 10.820429 11.834056 11.694409 10.505340 9.356615 30 C 10.279610 11.387094 11.407794 10.316697 9.085836 31 C 8.923614 10.050481 10.126595 9.085135 7.826135 32 H 8.965270 9.528941 9.243406 8.345534 7.704747 33 H 8.978295 10.028644 10.214869 9.380531 8.252770 34 H 5.149407 6.027765 5.844301 4.703571 3.518125 35 H 6.802453 8.064193 8.377855 7.511513 6.139679 36 H 2.909871 4.235160 5.267309 5.289008 4.294266 37 H 1.080595 2.125994 3.378671 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399719 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286555 9.087259 8.705615 7.418911 6.424031 42 H 11.894992 12.899959 12.734549 11.526071 10.397058 43 H 10.990450 12.148146 12.253618 11.212485 9.951787 44 H 6.707959 7.877728 8.206759 7.445681 6.197843 45 H 5.310374 6.355943 6.568190 5.796815 4.631030 46 H 6.362815 7.338526 7.212651 6.061701 4.841998 47 H 6.749236 7.894656 8.044658 7.084992 5.784421 48 H 7.780738 8.868359 8.852768 7.736726 6.467182 26 27 28 29 30 26 C 0.000000 27 C 1.391072 0.000000 28 C 2.398451 1.382434 0.000000 29 C 2.817426 2.425216 1.382137 0.000000 30 C 2.437816 2.783549 2.376701 1.387990 0.000000 31 C 1.390002 2.373276 2.711019 2.385951 1.380405 32 H 5.139079 5.138131 5.713583 6.260474 6.256003 33 H 3.393391 4.306763 4.736341 4.447798 3.557507 34 H 3.181755 3.591550 4.973206 5.854977 5.614919 35 H 2.709641 3.938198 4.876654 4.949765 4.038841 36 H 7.234995 8.256647 9.528892 9.938483 9.113453 37 H 8.326202 9.154267 10.513618 11.135700 10.472680 38 H 10.034535 10.646539 12.028934 12.830330 12.335228 39 H 8.101304 8.173117 9.470022 10.584973 10.536373 40 H 5.845868 6.097961 7.446164 8.444957 8.270389 41 H 2.141694 1.078127 2.141738 3.396441 3.861580 42 H 3.896814 3.396515 2.140641 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898793 4.197542 5.176103 5.236877 4.263335 45 H 3.443769 4.433346 5.668872 6.124771 5.451781 46 H 3.360023 3.611745 4.716637 5.485248 5.324329 47 H 3.995972 4.611110 5.522655 5.913010 5.448150 48 H 2.664149 3.038913 3.795323 4.214921 3.949885 31 32 33 34 35 31 C 0.000000 32 H 5.718222 0.000000 33 H 2.931669 4.152733 0.000000 34 H 4.416221 5.387785 5.245888 0.000000 35 H 2.804193 7.004736 4.399325 3.488918 0.000000 36 H 7.763599 9.348371 8.016996 5.250805 5.199752 37 H 9.098599 9.413970 9.050824 5.696931 6.828782 38 H 10.984070 10.350158 10.833017 7.057758 8.936619 39 H 9.377561 8.349946 9.753027 4.964101 8.038099 40 H 7.067444 7.169677 7.724833 2.691316 5.585027 41 H 3.358316 5.064879 5.006004 3.154305 4.414027 42 H 3.376734 6.944128 5.221562 6.904314 5.947108 43 H 2.129375 6.934769 3.784748 6.532455 4.530394 44 H 2.971866 5.153339 2.541470 3.533691 2.451237 45 H 4.131010 4.682098 3.705339 2.395327 3.255513 46 H 4.353249 7.438468 6.391670 2.553100 3.054028 47 H 4.500957 8.579781 6.691592 3.837532 2.508624 48 H 3.199567 7.595539 5.774664 3.652768 2.478183 36 37 38 39 40 36 H 0.000000 37 H 2.263703 0.000000 38 H 4.686251 2.449370 0.000000 39 H 6.303976 4.943485 4.291451 0.000000 40 H 4.768682 4.285771 4.942300 2.466037 0.000000 41 H 8.175996 8.844862 10.138388 7.348736 5.422990 42 H 10.993686 12.213706 13.901006 11.566994 9.466476 43 H 9.610219 11.098949 13.062600 11.485918 9.182587 44 H 5.522620 6.719359 8.685132 7.983332 5.777387 45 H 4.826393 5.502900 7.206491 6.318686 4.272431 46 H 5.800092 6.802268 8.358610 6.287261 3.970741 47 H 5.429691 6.936706 8.818362 7.499574 5.132883 48 H 6.718215 8.072455 9.857067 7.990501 5.625081 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940923 2.517423 0.000000 44 H 4.657500 6.246342 4.715459 0.000000 45 H 4.478299 7.181655 6.118514 1.767101 0.000000 46 H 3.371563 6.436918 6.187908 4.651614 4.331816 47 H 4.720289 6.816458 6.074749 4.766787 4.906339 48 H 3.315872 5.104020 4.705295 4.427653 4.776919 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768904 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389114 0.0704131 0.0657429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6399581489 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6001063259 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= 0.000024 -0.000004 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1625. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3104 1729. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1625. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2711 388. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000025 0.000005707 0.000002270 2 9 0.000002876 0.000004315 0.000001975 3 9 -0.000002469 -0.000002499 -0.000001498 4 8 -0.000000684 -0.000001650 -0.000000588 5 7 0.000004325 -0.000000758 0.000000170 6 7 0.000005084 -0.000004351 -0.000001636 7 7 0.000007552 -0.000003704 -0.000001167 8 7 -0.000001904 0.000001598 0.000000101 9 7 -0.000003703 -0.000007460 -0.000003406 10 6 0.000005859 -0.000003899 0.000000076 11 6 0.000006166 -0.000001103 0.000000754 12 6 0.000003221 0.000000206 0.000000617 13 6 -0.000000239 0.000001339 0.000000220 14 6 -0.000000951 0.000003239 0.000000985 15 6 -0.000004151 0.000003532 0.000001047 16 6 -0.000000487 0.000002648 0.000001236 17 6 -0.000000447 0.000004065 0.000001494 18 6 -0.000001037 0.000001509 0.000000641 19 6 -0.000003277 -0.000005660 -0.000002680 20 6 -0.000001716 -0.000000213 -0.000000267 21 6 -0.000000828 -0.000000055 -0.000000017 22 6 -0.000001311 -0.000001910 -0.000001058 23 6 -0.000002613 -0.000004078 -0.000001767 24 6 -0.000003592 -0.000004133 -0.000001994 25 6 -0.000002675 -0.000002509 -0.000001285 26 6 0.000000514 0.000000687 0.000000348 27 6 -0.000001114 -0.000000981 -0.000000340 28 6 -0.000001874 -0.000000466 -0.000000146 29 6 0.000000230 0.000000941 0.000000188 30 6 0.000001308 0.000002738 0.000001357 31 6 0.000001292 0.000002756 0.000001110 32 1 0.000006590 -0.000006623 -0.000001745 33 1 0.000006979 0.000001123 0.000001296 34 1 -0.000001388 -0.000001011 -0.000000701 35 1 -0.000000145 0.000004617 0.000001895 36 1 0.000000196 0.000004764 0.000002003 37 1 0.000000135 0.000001569 0.000000626 38 1 -0.000000837 -0.000001696 -0.000000732 39 1 -0.000004398 -0.000005808 -0.000002811 40 1 -0.000003471 -0.000002504 -0.000001419 41 1 -0.000002344 -0.000002132 -0.000001149 42 1 -0.000000160 0.000001050 0.000000398 43 1 0.000002363 0.000004165 0.000001911 44 1 0.000004014 0.000002358 0.000001263 45 1 0.000003142 0.000000101 0.000000385 46 1 -0.000005020 0.000001749 0.000000041 47 1 -0.000004938 0.000005049 0.000001282 48 1 -0.000004099 0.000003380 0.000000716 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007552 RMS 0.000002790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000652 RMS 0.000000114 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= -1.02D-10 DEPred=-2.83D-11 R= 3.59D+00 Trust test= 3.59D+00 RLast= 7.86D-05 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 ITU= 0 0 Eigenvalues --- 0.00218 0.00254 0.00346 0.00357 0.00670 Eigenvalues --- 0.00856 0.01106 0.01323 0.01678 0.01769 Eigenvalues --- 0.01840 0.01873 0.01935 0.02112 0.02123 Eigenvalues --- 0.02183 0.02192 0.02227 0.02232 0.02240 Eigenvalues --- 0.02252 0.02257 0.02262 0.02272 0.02282 Eigenvalues --- 0.02297 0.02308 0.02315 0.02321 0.02546 Eigenvalues --- 0.02574 0.02650 0.02902 0.03790 0.04626 Eigenvalues --- 0.04790 0.04973 0.05375 0.05510 0.05623 Eigenvalues --- 0.05696 0.05960 0.06030 0.06574 0.06944 Eigenvalues --- 0.07508 0.08443 0.08614 0.09610 0.12744 Eigenvalues --- 0.15427 0.15670 0.15880 0.15974 0.15986 Eigenvalues --- 0.15999 0.16000 0.16001 0.16005 0.16009 Eigenvalues --- 0.16049 0.16126 0.16304 0.16457 0.16967 Eigenvalues --- 0.19054 0.19635 0.20438 0.22033 0.22285 Eigenvalues --- 0.22721 0.23030 0.23139 0.23581 0.23964 Eigenvalues --- 0.24150 0.24555 0.24909 0.24992 0.25071 Eigenvalues --- 0.25191 0.25444 0.25811 0.26085 0.26530 Eigenvalues --- 0.29414 0.30017 0.30978 0.31257 0.32353 Eigenvalues --- 0.33565 0.34213 0.34685 0.34944 0.35029 Eigenvalues --- 0.35083 0.35117 0.35337 0.35835 0.35949 Eigenvalues --- 0.35966 0.35996 0.36033 0.36040 0.36209 Eigenvalues --- 0.36395 0.36465 0.36597 0.36933 0.38482 Eigenvalues --- 0.39031 0.40899 0.41299 0.42208 0.42932 Eigenvalues --- 0.43493 0.44046 0.46112 0.46231 0.46830 Eigenvalues --- 0.47206 0.47487 0.47683 0.47886 0.48327 Eigenvalues --- 0.48864 0.49565 0.50131 0.52522 0.52922 Eigenvalues --- 0.53668 0.53825 0.54600 0.56363 0.60167 Eigenvalues --- 0.64897 0.67104 1.28696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-2.14004177D-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= 2.17723712D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000686 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27145 0.00000 0.00000 0.00000 0.00000 3.27145 R2 3.23498 0.00000 0.00000 0.00000 0.00000 3.23498 R3 2.56207 0.00000 0.00000 -0.00000 -0.00000 2.56207 R4 2.53989 0.00000 0.00000 0.00000 0.00000 2.53989 R5 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R6 1.83792 -0.00000 0.00000 -0.00000 -0.00000 1.83792 R7 2.54863 0.00000 0.00000 0.00000 0.00000 2.54863 R8 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R9 2.72579 0.00000 0.00000 0.00000 0.00000 2.72579 R10 2.49241 0.00000 0.00000 -0.00000 -0.00000 2.49241 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49187 -0.00000 0.00000 0.00000 0.00000 2.49187 R13 2.45953 -0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19096 -0.00000 0.00000 -0.00000 -0.00000 2.19096 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92501 -0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05480 -0.00000 0.00000 0.00000 0.00000 2.05480 R21 2.94839 0.00000 0.00000 0.00000 0.00000 2.94839 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05907 -0.00000 0.00000 -0.00000 -0.00000 2.05907 R26 2.05670 0.00000 0.00000 -0.00000 -0.00000 2.05670 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58397 0.00000 0.00000 0.00000 0.00000 2.58397 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 -0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69667 -0.00000 0.00000 -0.00000 -0.00000 2.69667 R33 2.64352 0.00000 0.00000 -0.00000 -0.00000 2.64352 R34 2.64236 0.00000 0.00000 0.00000 0.00000 2.64236 R35 2.60987 -0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64087 -0.00000 0.00000 -0.00000 -0.00000 2.64087 R40 2.61221 -0.00000 0.00000 -0.00000 -0.00000 2.61221 R41 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62874 -0.00000 0.00000 -0.00000 -0.00000 2.62874 R44 2.62672 0.00000 0.00000 0.00000 0.00000 2.62672 R45 2.61242 0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 -0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85433 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00917 D103 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D104 3.13876 -0.00000 0.00000 -0.00000 -0.00000 3.13876 D105 0.02865 0.00000 0.00000 -0.00000 -0.00000 0.02865 D106 -3.13393 -0.00000 0.00000 -0.00000 -0.00000 -3.13393 D107 -3.11940 0.00000 0.00000 0.00000 0.00000 -3.11940 D108 0.00120 0.00000 0.00000 0.00000 0.00000 0.00120 D109 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D110 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D111 0.00108 0.00000 0.00000 0.00000 0.00000 0.00109 D112 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D113 -3.13827 -0.00000 0.00000 0.00000 0.00000 -3.13827 D114 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D115 0.00436 -0.00000 0.00000 0.00000 0.00000 0.00436 D116 -3.14157 -0.00000 0.00000 0.00000 0.00000 -3.14157 D117 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D118 3.13423 0.00000 0.00000 0.00000 0.00000 3.13423 D119 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D120 -0.00298 -0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12265 -0.00000 0.00000 0.00000 0.00000 3.12265 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 0.00000 0.00000 -0.01617 D124 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.640221D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902559 8.103165 6.706901 2 9 0 -1.698148 11.030765 3.033302 3 9 0 2.321054 9.169909 -0.074331 4 8 0 1.177345 8.315361 4.492196 5 7 0 1.079666 11.286627 4.980822 6 7 0 2.365376 11.070332 5.325921 7 7 0 2.158778 13.024912 4.211946 8 7 0 -0.480469 7.326294 6.511771 9 7 0 3.576954 4.014932 12.028658 10 6 0 2.968342 12.140036 4.844528 11 6 0 0.977446 12.448233 4.315423 12 6 0 0.046899 10.313797 5.240808 13 6 0 0.063488 9.133618 4.239443 14 6 0 -1.258092 8.319208 4.395841 15 6 0 -1.262401 7.089522 3.487067 16 6 0 -1.427845 7.895342 5.824286 17 6 0 -2.170506 7.374876 8.072267 18 6 0 -0.877179 7.027862 7.795473 19 6 0 2.820679 4.525109 11.313119 20 6 0 0.069118 6.385342 8.712503 21 6 0 -0.209284 6.270918 10.078630 22 6 0 0.686432 5.659993 10.934116 23 6 0 1.889789 5.153194 10.432591 24 6 0 2.181283 5.264698 9.070396 25 6 0 1.275644 5.875365 8.223216 26 6 0 0.192685 9.629691 2.811836 27 6 0 1.221293 9.171733 1.994939 28 6 0 1.317609 9.628077 0.693556 29 6 0 0.423879 10.533453 0.153330 30 6 0 -0.604508 11.000340 0.960147 31 6 0 -0.698092 10.542379 2.259004 32 1 0 4.029004 12.289410 4.960941 33 1 0 0.037772 12.824067 3.946348 34 1 0 0.992101 7.854262 5.328252 35 1 0 -2.085128 8.974992 4.125266 36 1 0 -2.727340 7.232234 8.981990 37 1 0 -1.127421 6.672853 10.482560 38 1 0 0.464617 5.578206 11.988077 39 1 0 3.110534 4.872040 8.683988 40 1 0 1.494787 5.956468 7.169155 41 1 0 1.937713 8.464934 2.381636 42 1 0 0.534341 10.864907 -0.868202 43 1 0 -1.329111 11.713510 0.596324 44 1 0 -0.907570 10.831521 5.209340 45 1 0 0.199066 9.921012 6.243254 46 1 0 -0.411922 6.452187 3.721630 47 1 0 -2.177883 6.517981 3.627596 48 1 0 -1.197594 7.387347 2.442093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849410 0.000000 3 F 8.626076 5.410560 0.000000 4 O 4.647102 4.215477 4.784505 0.000000 5 N 5.382555 3.402139 5.619263 3.012759 0.000000 6 N 6.201800 4.665822 5.725059 3.113901 1.348676 7 N 7.487691 4.499078 5.767110 4.818881 2.185701 8 N 2.551103 5.225476 7.390818 2.793794 4.523502 9 N 9.328388 12.568415 13.214894 9.002782 10.430052 10 C 7.364253 5.127100 5.782371 4.237917 2.077012 11 C 6.297081 3.288138 5.641156 4.141478 1.342585 12 C 3.966815 2.903845 5.893298 2.414968 1.442428 13 C 3.993446 2.856100 4.868940 1.405028 2.493534 14 C 2.844635 3.066383 5.789337 2.437345 3.822681 15 C 3.752989 3.991137 5.463764 2.909523 5.033118 16 C 1.731179 4.206369 7.104397 2.955993 4.301147 17 C 1.711879 6.243382 9.474351 4.990945 5.951677 18 C 2.538391 6.274990 8.760758 4.097605 5.467045 19 C 8.171609 11.458566 12.308445 7.974432 9.425882 20 C 3.975452 7.546954 9.488598 4.771178 6.242536 21 C 4.688221 8.631889 10.857687 6.108251 7.266800 22 C 6.059644 9.846536 11.669507 6.985006 8.200936 23 C 6.749051 10.107849 11.256794 6.767213 8.246035 24 C 6.283983 9.205651 9.944659 5.592347 7.362187 25 C 4.971889 7.896632 8.988670 4.459121 6.311361 26 C 5.204070 2.363748 3.615427 2.349601 2.869961 27 C 6.352211 3.613493 2.343364 2.640378 3.661740 28 C 7.503032 4.066538 1.344051 4.021512 4.603048 29 C 7.740851 3.611724 2.347415 4.930862 4.929706 30 C 6.833728 2.344130 3.602712 4.781159 4.368551 31 C 5.531114 1.355791 4.055043 3.669334 3.335060 32 H 8.283694 6.172540 6.164605 4.913730 3.115215 33 H 6.209115 2.657632 5.893396 4.682414 2.125888 34 H 4.138962 4.753358 5.717075 0.972583 3.451015 35 H 2.844840 2.359733 6.090078 3.348653 4.011428 36 H 2.442387 7.132669 10.547883 6.047974 6.851332 37 H 4.410500 8.649195 11.383111 6.625273 7.511808 38 H 6.753081 10.704949 12.721964 8.011755 9.059027 39 H 7.106780 9.642799 9.787907 5.758889 7.680156 40 H 4.915144 7.283448 7.967246 3.582075 5.776827 41 H 6.501310 4.497515 2.583740 2.248332 3.931153 42 H 8.764798 4.498138 2.587584 5.970552 5.889508 43 H 7.269765 2.557575 4.499266 5.745220 5.020783 44 H 3.696836 2.323759 6.411096 3.345478 2.051450 45 H 3.624860 3.890343 6.706629 2.569309 2.057692 46 H 4.223842 4.805366 5.409666 2.567286 5.213656 47 H 3.538373 4.576959 6.401361 3.903289 5.931512 48 H 4.648429 3.724859 4.678761 3.271768 5.180294 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850041 6.687980 0.000000 9 N 9.806797 12.012158 7.606828 0.000000 10 C 1.318929 1.355934 6.151919 10.862755 0.000000 11 C 2.201379 1.318640 5.760532 11.720581 2.082932 12 C 2.440272 3.587302 3.289170 9.910192 3.467998 13 C 3.198435 4.419635 2.953943 9.960786 4.224080 14 C 4.643625 5.818287 2.463277 10.008214 5.715136 15 C 5.691134 6.889033 3.133099 10.287431 6.726781 16 C 4.971666 6.463436 1.301527 8.865654 6.189007 17 C 6.463207 8.097388 2.300812 7.744388 7.715751 18 C 5.740594 7.617303 1.376347 6.843749 7.044887 19 C 8.882218 11.095559 6.465073 1.159408 9.992577 20 C 6.220199 8.288883 2.455740 5.377791 7.515533 21 C 7.228519 9.254303 3.729590 4.819510 8.481726 22 C 7.971353 10.079553 4.867787 3.501338 9.180476 23 C 7.830503 10.036569 5.070830 2.586425 9.011419 24 C 6.910887 9.155651 4.228671 3.501590 8.108495 25 C 6.047273 8.245376 2.849240 4.820646 7.316205 26 C 3.621693 4.165737 4.410022 11.310553 4.258866 27 C 4.001131 4.543236 5.167534 11.524637 4.470253 28 C 4.963539 4.962371 6.510216 12.848991 5.124981 29 C 5.550977 5.068491 7.178683 13.908861 5.573395 30 C 5.280634 4.723224 6.658418 13.740178 5.399313 31 C 4.366870 4.258951 5.336346 12.503188 4.762371 32 H 2.094521 2.144691 6.882801 10.891463 1.077437 33 H 3.224368 2.146986 6.088964 12.467975 3.140520 34 H 3.496998 5.416908 1.961615 8.143547 4.744193 35 H 5.063498 5.866865 3.314897 10.914439 6.006030 36 H 7.350755 8.954473 3.340548 7.705669 8.581719 37 H 7.624197 9.511485 4.075868 5.620151 8.857356 38 H 8.840851 10.899165 5.825712 3.483118 10.017810 39 H 7.088773 9.347423 4.861809 3.484107 8.221036 40 H 5.505183 7.690830 2.492030 5.632029 6.768439 41 H 3.954720 4.918567 4.919566 10.749636 4.542511 42 H 6.462356 5.754331 8.247158 14.916723 6.339211 43 H 6.035893 5.192097 7.413526 14.629964 6.057826 44 H 3.283717 3.899775 3.763690 10.633905 4.107065 45 H 2.618269 4.195340 2.695632 8.931003 3.814366 46 H 5.622668 7.074576 2.924662 9.531949 6.711088 47 H 6.652024 7.841445 3.442826 10.486241 7.718294 48 H 5.880102 6.795569 4.132829 11.228167 6.761269 11 12 13 14 15 11 C 0.000000 12 C 2.505608 0.000000 13 C 3.439153 1.547847 0.000000 14 C 4.696057 2.528904 1.560223 0.000000 15 C 5.866760 3.896899 2.549976 1.529058 0.000000 16 C 5.365717 2.892100 2.503822 1.499644 2.477763 17 C 7.054250 4.644492 4.772257 3.903892 4.682963 18 C 6.703045 4.263520 4.238444 3.656524 4.326033 19 C 10.730386 8.836048 8.881292 8.881458 9.192108 20 C 7.544404 5.242702 5.249887 4.912728 5.438198 21 C 8.531243 6.309915 6.508882 6.131034 6.725166 22 C 9.485357 7.381101 7.567877 7.321313 7.829434 23 C 9.563980 7.548687 7.585132 7.508338 7.869305 24 C 8.698400 6.686908 6.541536 6.558261 6.809001 25 C 7.652605 5.486734 5.287341 5.200094 5.508807 26 C 3.289499 2.527679 1.516853 2.516186 3.004275 27 C 4.022383 3.635819 2.525820 3.555064 3.568023 28 C 4.602924 4.770997 3.793498 4.696199 4.572135 29 C 4.614741 5.106152 4.334252 5.072554 5.081142 30 C 3.982066 4.384031 3.832056 4.406771 4.702409 31 C 3.266277 3.081950 2.546910 3.134033 3.707938 32 H 3.123128 4.454047 5.119073 6.635904 7.563737 33 H 1.077244 2.824388 3.702159 4.709041 5.898000 34 H 4.704318 2.636355 1.919526 2.479704 3.009580 35 H 4.634536 2.753611 2.157486 1.089612 2.153875 36 H 7.918898 5.584701 5.822004 4.936899 5.688637 37 H 8.707414 6.489335 6.815433 6.306798 7.009191 38 H 10.311638 8.253844 8.534821 8.253657 8.805329 39 H 9.001841 7.131204 6.870190 7.025387 7.144772 40 H 7.110165 4.980082 4.552594 4.566416 4.737475 41 H 4.530819 3.894655 2.722372 3.780401 3.654377 42 H 5.438127 6.153155 5.413603 6.115844 6.037398 43 H 4.437535 5.042205 4.676269 5.095357 5.453633 44 H 2.639343 1.086296 2.183238 2.663900 4.134573 45 H 3.272500 1.087351 2.157227 2.846405 4.213050 46 H 6.183486 4.174979 2.772041 2.157853 1.088361 47 H 6.752563 4.686185 3.498522 2.163478 1.088355 48 H 5.818310 4.236234 2.805398 2.165446 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715939 6.598199 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714137 3.015063 2.496367 3.708435 1.398893 22 C 5.964672 4.392391 3.763910 2.446757 2.417182 23 C 6.305755 5.195478 4.257332 1.427017 2.791368 24 C 5.521170 4.938337 3.753446 2.446555 2.417678 25 C 4.140534 3.761285 2.479084 3.709155 1.398278 26 C 3.835224 6.192011 5.722828 10.258408 6.734905 27 C 4.828147 7.187970 6.530388 10.534593 7.363230 28 C 6.071596 8.466950 7.874988 11.877484 8.739426 29 C 6.522902 8.911622 8.507895 12.899060 9.517990 30 C 5.829129 8.135023 7.910538 12.682451 9.047155 31 C 4.500064 6.781969 6.560213 11.426561 7.714740 32 H 7.059066 8.500996 7.732341 10.104187 8.038218 33 H 5.474214 7.182854 7.017756 11.440568 8.010893 34 H 2.470603 4.214442 3.203799 7.088413 3.802997 35 H 2.117625 4.259869 4.326763 9.774132 5.691205 36 H 3.478433 1.076107 2.207416 6.598728 2.934285 37 H 4.825376 2.718524 2.721964 4.570572 2.155799 38 H 6.851485 5.050293 4.634635 2.667510 3.396655 39 H 6.157527 5.876034 4.619403 2.667716 3.397220 40 H 3.756286 4.032601 2.677010 4.580307 2.144386 41 H 4.848016 7.102745 6.268846 9.801697 6.920711 42 H 7.580098 9.971384 9.579904 13.921385 10.586446 43 H 6.474546 8.684551 8.601586 13.555205 9.809016 44 H 3.044667 4.662592 4.599656 9.535554 5.744091 45 H 2.631675 3.929755 3.455142 7.854436 4.314515 46 H 2.745170 4.782470 4.140539 8.473137 5.014448 47 H 2.699098 4.526525 4.395795 9.382134 5.560836 48 H 3.427872 5.713631 5.374996 10.150568 6.475077 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421629 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015562 9.053934 8.999727 7.885255 6.674638 27 C 8.706741 9.619110 9.369606 8.139324 7.047016 28 C 10.083726 11.000597 10.733162 9.484537 8.413108 29 C 10.820428 11.834056 11.694412 10.505346 9.356620 30 C 10.279609 11.387093 11.407797 10.316702 9.085841 31 C 8.923612 10.050480 10.126597 9.085140 7.826140 32 H 8.965270 9.528944 9.243418 8.345554 7.704765 33 H 8.978289 10.028640 10.214872 9.380542 8.252780 34 H 5.149407 6.027766 5.844304 4.703577 3.518131 35 H 6.802452 8.064193 8.377855 7.511515 6.139680 36 H 2.909872 4.235159 5.267308 5.289006 4.294265 37 H 1.080596 2.125994 3.378671 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399719 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286557 9.087261 8.705619 7.418918 6.424038 42 H 11.894992 12.899959 12.734552 11.526078 10.397063 43 H 10.990448 12.148145 12.253620 11.212490 9.951792 44 H 6.707957 7.877728 8.206763 7.445688 6.197850 45 H 5.310371 6.355942 6.568194 5.796824 4.631040 46 H 6.362811 7.338522 7.212645 6.061694 4.841991 47 H 6.749242 7.894661 8.044660 7.084992 5.784421 48 H 7.780737 8.868357 8.852764 7.736720 6.467177 26 27 28 29 30 26 C 0.000000 27 C 1.391072 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425216 1.382137 0.000000 30 C 2.437816 2.783549 2.376701 1.387990 0.000000 31 C 1.390002 2.373276 2.711019 2.385951 1.380405 32 H 5.139076 5.138125 5.713574 6.260466 6.255997 33 H 3.393399 4.306770 4.736348 4.447806 3.557514 34 H 3.181755 3.591550 4.973206 5.854977 5.614918 35 H 2.709642 3.938200 4.876655 4.949766 4.038842 36 H 7.234995 8.256649 9.528894 9.938484 9.113452 37 H 8.326198 9.154265 10.513616 11.135697 10.472675 38 H 10.034534 10.646539 12.028933 12.830329 12.335226 39 H 8.101312 8.173125 9.470030 10.584982 10.536381 40 H 5.845876 6.097970 7.446173 8.444965 8.270397 41 H 2.141694 1.078126 2.141738 3.396441 3.861580 42 H 3.896814 3.396515 2.140641 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898790 4.197539 5.176099 5.236873 4.263331 45 H 3.443768 4.433345 5.668871 6.124769 5.451780 46 H 3.360030 3.611756 4.716649 5.485258 5.324337 47 H 3.995972 4.611113 5.522658 5.913012 5.448149 48 H 2.664149 3.038913 3.795325 4.214925 3.949890 31 32 33 34 35 31 C 0.000000 32 H 5.718218 0.000000 33 H 2.931677 4.152733 0.000000 34 H 4.416221 5.387786 5.245891 0.000000 35 H 2.804194 7.004736 4.399329 3.488919 0.000000 36 H 7.763598 9.348372 8.016991 5.250807 5.199752 37 H 9.098595 9.413963 9.050811 5.696929 6.828780 38 H 10.984068 10.350157 10.833009 7.057757 8.936618 39 H 9.377569 8.349973 9.753043 4.964108 8.038101 40 H 7.067452 7.169702 7.724849 2.691327 5.585029 41 H 3.358316 5.064872 5.006011 3.154306 4.414030 42 H 3.376734 6.944119 5.221569 6.904315 5.947109 43 H 2.129375 6.934763 3.784755 6.532455 4.530394 44 H 2.971863 5.153339 2.541468 3.533690 2.451237 45 H 4.131009 4.682100 3.705337 2.395327 3.255514 46 H 4.353256 7.438473 6.391680 2.553102 3.054028 47 H 4.500956 8.579782 6.691596 3.837536 2.508622 48 H 3.199570 7.595535 5.774672 3.652765 2.478186 36 37 38 39 40 36 H 0.000000 37 H 2.263705 0.000000 38 H 4.686251 2.449370 0.000000 39 H 6.303974 4.943485 4.291450 0.000000 40 H 4.768680 4.285771 4.942301 2.466037 0.000000 41 H 8.175999 8.844862 10.138388 7.348745 5.423000 42 H 10.993687 12.213704 13.901005 11.567003 9.466485 43 H 9.610217 11.098944 13.062597 11.485925 9.182595 44 H 5.522619 6.719353 8.685130 7.983342 5.777399 45 H 4.826392 5.502892 7.206488 6.318698 4.272446 46 H 5.800088 6.802265 8.358606 6.287254 3.970732 47 H 5.429696 6.936713 8.818369 7.499572 5.132880 48 H 6.718217 8.072455 9.857065 7.990494 5.625074 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940923 2.517423 0.000000 44 H 4.657497 6.246338 4.715455 0.000000 45 H 4.478298 7.181653 6.118512 1.767101 0.000000 46 H 3.371576 6.436929 6.187915 4.651614 4.331817 47 H 4.720295 6.816459 6.074747 4.766786 4.906341 48 H 3.315871 5.104025 4.705300 4.427653 4.776918 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768904 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389117 0.0704131 0.0657429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6398672632 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6000154401 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= 0.000003 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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3089. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 1270 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3089. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2061 289. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 A.U. after 4 cycles NFock= 4 Conv=0.11D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000058 0.000005584 0.000002323 2 9 0.000002892 0.000004359 0.000001955 3 9 -0.000002596 -0.000002446 -0.000001362 4 8 -0.000000827 -0.000001619 -0.000000528 5 7 0.000004444 -0.000001189 0.000000028 6 7 0.000004612 -0.000003199 0.000000356 7 7 0.000007134 -0.000002189 0.000001465 8 7 -0.000001570 0.000001303 0.000000196 9 7 -0.000003687 -0.000007398 -0.000003415 10 6 0.000006325 -0.000005537 -0.000003053 11 6 0.000006590 -0.000001699 -0.000000535 12 6 0.000003202 0.000000384 0.000000641 13 6 -0.000000211 0.000001155 0.000000303 14 6 -0.000000857 0.000003327 0.000000954 15 6 -0.000004090 0.000003468 0.000000949 16 6 -0.000000610 0.000002903 0.000001311 17 6 -0.000000323 0.000004074 0.000001481 18 6 -0.000001119 0.000001676 0.000000563 19 6 -0.000003038 -0.000005955 -0.000002401 20 6 -0.000001712 -0.000000237 -0.000000328 21 6 -0.000000869 -0.000000031 -0.000000121 22 6 -0.000001556 -0.000001816 -0.000000930 23 6 -0.000002658 -0.000003982 -0.000001839 24 6 -0.000003513 -0.000004117 -0.000002236 25 6 -0.000002861 -0.000002390 -0.000001312 26 6 0.000000327 0.000000739 0.000000373 27 6 -0.000001106 -0.000000990 -0.000000434 28 6 -0.000001698 -0.000000496 -0.000000432 29 6 0.000000134 0.000000965 0.000000360 30 6 0.000001361 0.000002712 0.000001330 31 6 0.000001246 0.000002745 0.000000948 32 1 0.000006533 -0.000006637 -0.000001703 33 1 0.000006870 0.000001055 0.000001238 34 1 -0.000001359 -0.000001116 -0.000000674 35 1 -0.000000151 0.000004676 0.000001837 36 1 0.000000181 0.000004797 0.000001893 37 1 0.000000174 0.000001537 0.000000620 38 1 -0.000000804 -0.000001712 -0.000000714 39 1 -0.000004364 -0.000005823 -0.000002794 40 1 -0.000003477 -0.000002499 -0.000001408 41 1 -0.000002306 -0.000002206 -0.000001122 42 1 -0.000000158 0.000001047 0.000000421 43 1 0.000002404 0.000004148 0.000001918 44 1 0.000004068 0.000002336 0.000001352 45 1 0.000003142 0.000000058 0.000000407 46 1 -0.000004983 0.000001746 0.000000065 47 1 -0.000004953 0.000005054 0.000001315 48 1 -0.000004128 0.000003436 0.000000736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007398 RMS 0.000002797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001087 RMS 0.000000133 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= 3.55D-11 DEPred=-2.64D-11 R=-1.34D+00 Trust test=-1.34D+00 RLast= 5.25D-05 DXMaxT set to 1.06D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 ITU= -1 0 0 Eigenvalues --- 0.00177 0.00250 0.00337 0.00350 0.00675 Eigenvalues --- 0.00852 0.01114 0.01320 0.01681 0.01765 Eigenvalues --- 0.01840 0.01883 0.01934 0.02112 0.02123 Eigenvalues --- 0.02183 0.02192 0.02227 0.02232 0.02241 Eigenvalues --- 0.02251 0.02256 0.02262 0.02273 0.02282 Eigenvalues --- 0.02297 0.02308 0.02315 0.02321 0.02549 Eigenvalues --- 0.02613 0.02705 0.03303 0.03836 0.04637 Eigenvalues --- 0.04799 0.04972 0.05384 0.05510 0.05624 Eigenvalues --- 0.05696 0.05968 0.06053 0.06567 0.06954 Eigenvalues --- 0.07514 0.08446 0.08579 0.09618 0.12751 Eigenvalues --- 0.15469 0.15665 0.15882 0.15973 0.15986 Eigenvalues --- 0.15999 0.16000 0.16001 0.16005 0.16010 Eigenvalues --- 0.16052 0.16126 0.16308 0.16480 0.16961 Eigenvalues --- 0.19057 0.19522 0.20507 0.22036 0.22283 Eigenvalues --- 0.22735 0.23035 0.23142 0.23585 0.23968 Eigenvalues --- 0.24152 0.24564 0.24914 0.24991 0.25074 Eigenvalues --- 0.25199 0.25428 0.25810 0.26120 0.26457 Eigenvalues --- 0.29418 0.30021 0.30988 0.31188 0.32517 Eigenvalues --- 0.33512 0.34235 0.34704 0.34946 0.35029 Eigenvalues --- 0.35098 0.35116 0.35340 0.35836 0.35949 Eigenvalues --- 0.35967 0.35996 0.36032 0.36043 0.36215 Eigenvalues --- 0.36395 0.36471 0.36620 0.36944 0.38471 Eigenvalues --- 0.38980 0.40695 0.41299 0.42215 0.42932 Eigenvalues --- 0.43434 0.44151 0.46108 0.46243 0.46827 Eigenvalues --- 0.47219 0.47512 0.47724 0.47888 0.48364 Eigenvalues --- 0.48866 0.49576 0.50139 0.52558 0.52954 Eigenvalues --- 0.53625 0.53851 0.54568 0.56225 0.60157 Eigenvalues --- 0.64798 0.67082 1.28641 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-4.34224321D-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= 1.77242465D-03 Quartic linear search produced a step of -0.79509. Iteration 1 RMS(Cart)= 0.00002173 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27145 0.00000 -0.00000 0.00000 0.00000 3.27145 R2 3.23498 -0.00000 -0.00000 0.00000 -0.00000 3.23498 R3 2.56207 -0.00000 0.00000 -0.00000 0.00000 2.56207 R4 2.53989 0.00000 -0.00000 0.00000 0.00000 2.53989 R5 2.65512 0.00000 -0.00000 0.00000 0.00000 2.65512 R6 1.83792 -0.00000 0.00000 -0.00000 -0.00000 1.83792 R7 2.54863 0.00000 -0.00000 0.00000 0.00000 2.54863 R8 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R9 2.72579 -0.00000 -0.00000 -0.00000 -0.00000 2.72579 R10 2.49241 0.00000 0.00000 0.00000 0.00000 2.49241 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49187 -0.00000 -0.00000 -0.00000 -0.00000 2.49187 R13 2.45953 -0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60092 -0.00000 -0.00000 0.00000 0.00000 2.60092 R15 2.19096 -0.00000 0.00000 -0.00000 -0.00000 2.19096 R16 2.03606 -0.00000 -0.00000 0.00000 0.00000 2.03606 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92501 -0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 -0.00000 0.00000 -0.00000 2.05280 R20 2.05480 0.00000 -0.00000 -0.00000 -0.00000 2.05480 R21 2.94839 -0.00000 -0.00000 -0.00000 -0.00000 2.94839 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 0.00000 -0.00000 0.00000 0.00000 2.83392 R25 2.05907 -0.00000 0.00000 -0.00000 0.00000 2.05907 R26 2.05670 0.00000 0.00000 0.00000 0.00000 2.05670 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 -0.00000 0.00000 0.00000 2.05700 R29 2.58397 -0.00000 -0.00000 0.00000 0.00000 2.58397 R30 2.03355 -0.00000 -0.00000 0.00000 -0.00000 2.03355 R31 2.77040 -0.00000 -0.00000 -0.00000 -0.00000 2.77040 R32 2.69667 0.00000 0.00000 -0.00000 0.00000 2.69667 R33 2.64352 -0.00000 0.00000 0.00000 0.00000 2.64352 R34 2.64236 0.00000 -0.00000 0.00000 0.00000 2.64236 R35 2.60987 -0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 -0.00000 -0.00000 0.00000 -0.00000 2.04203 R37 2.64321 0.00000 0.00000 -0.00000 0.00000 2.64321 R38 2.04119 0.00000 -0.00000 0.00000 0.00000 2.04119 R39 2.64087 0.00000 0.00000 -0.00000 0.00000 2.64087 R40 2.61221 -0.00000 0.00000 -0.00000 -0.00000 2.61221 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 0.00000 -0.00000 -0.00000 -0.00000 2.04024 R43 2.62874 0.00000 0.00000 -0.00000 -0.00000 2.62874 R44 2.62672 0.00000 -0.00000 0.00000 0.00000 2.62672 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 0.00000 -0.00000 0.00000 0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 -0.00000 -0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 -0.00000 0.00000 0.00000 2.04058 A1 1.56208 -0.00000 -0.00000 0.00000 -0.00000 1.56208 A2 1.85433 -0.00000 0.00000 -0.00000 -0.00000 1.85433 A3 1.91575 -0.00000 -0.00000 -0.00000 -0.00000 1.91575 A4 2.12737 -0.00000 0.00000 -0.00000 -0.00000 2.12737 A5 2.23743 0.00000 -0.00000 0.00000 0.00000 2.23743 A6 1.78478 -0.00000 0.00000 -0.00000 -0.00000 1.78478 A7 1.78531 0.00000 -0.00000 0.00000 0.00000 1.78531 A8 1.95806 -0.00000 -0.00000 0.00000 0.00000 1.95806 A9 2.01154 0.00000 0.00000 0.00000 0.00000 2.01154 A10 2.12122 -0.00000 -0.00000 -0.00000 -0.00000 2.12122 A11 2.15040 -0.00000 0.00000 0.00000 0.00000 2.15040 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13894 0.00000 -0.00000 0.00000 0.00000 2.13894 A14 2.21680 -0.00000 0.00000 -0.00000 -0.00000 2.21680 A15 1.97138 -0.00000 -0.00000 -0.00000 -0.00000 1.97138 A16 1.87805 -0.00000 0.00000 0.00000 0.00000 1.87806 A17 1.88557 0.00000 -0.00000 -0.00000 -0.00000 1.88556 A18 1.93271 0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.89600 -0.00000 -0.00000 -0.00000 -0.00000 1.89599 A20 1.89845 0.00000 -0.00000 0.00000 0.00000 1.89846 A21 1.91363 -0.00000 -0.00000 -0.00000 -0.00000 1.91363 A22 1.92782 -0.00000 0.00000 0.00000 0.00000 1.92782 A23 1.86737 -0.00000 0.00000 -0.00000 -0.00000 1.86737 A24 1.90082 0.00000 -0.00000 0.00000 0.00000 1.90082 A25 1.93953 0.00000 0.00000 0.00000 0.00000 1.93953 A26 1.91474 0.00000 -0.00000 0.00000 -0.00000 1.91474 A27 1.94185 -0.00000 -0.00000 0.00000 0.00000 1.94185 A28 1.91654 0.00000 -0.00000 0.00000 0.00000 1.91654 A29 1.87955 0.00000 -0.00000 -0.00000 -0.00000 1.87955 A30 1.91611 -0.00000 0.00000 -0.00000 -0.00000 1.91611 A31 1.91165 0.00000 -0.00000 0.00000 0.00000 1.91165 A32 1.89729 -0.00000 0.00000 -0.00000 -0.00000 1.89729 A33 1.91840 -0.00000 -0.00000 -0.00000 -0.00000 1.91840 A34 1.92619 -0.00000 -0.00000 -0.00000 -0.00000 1.92619 A35 1.92875 0.00000 -0.00000 0.00000 0.00000 1.92875 A36 1.89860 0.00000 0.00000 -0.00000 -0.00000 1.89860 A37 1.89715 -0.00000 0.00000 -0.00000 -0.00000 1.89715 A38 1.89412 -0.00000 0.00000 0.00000 0.00000 1.89412 A39 1.98586 -0.00000 0.00000 -0.00000 -0.00000 1.98586 A40 2.15092 0.00000 -0.00000 0.00000 0.00000 2.15092 A41 2.14637 -0.00000 -0.00000 0.00000 -0.00000 2.14637 A42 1.92942 -0.00000 0.00000 0.00000 0.00000 1.92942 A43 2.10526 0.00000 -0.00000 0.00000 -0.00000 2.10526 A44 2.24839 -0.00000 0.00000 -0.00000 0.00000 2.24839 A45 1.98930 0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08563 -0.00000 -0.00000 -0.00000 -0.00000 2.08563 A47 2.20822 0.00000 0.00000 0.00000 0.00000 2.20822 A48 2.11560 -0.00000 0.00000 -0.00000 0.00000 2.11560 A49 2.09200 -0.00000 -0.00000 0.00000 0.00000 2.09200 A50 2.07558 0.00000 -0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09869 0.00000 0.00000 0.00000 0.00000 2.09869 A53 2.07607 -0.00000 -0.00000 -0.00000 -0.00000 2.07607 A54 2.08995 -0.00000 -0.00000 0.00000 0.00000 2.08995 A55 2.09985 0.00000 0.00000 -0.00000 -0.00000 2.09985 A56 2.09336 0.00000 -0.00000 0.00000 -0.00000 2.09336 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09498 0.00000 0.00000 -0.00000 0.00000 2.09498 A59 2.09444 -0.00000 -0.00000 -0.00000 -0.00000 2.09444 A60 2.08976 0.00000 -0.00000 0.00000 0.00000 2.08976 A61 2.09333 -0.00000 -0.00000 0.00000 -0.00000 2.09333 A62 2.10009 -0.00000 0.00000 -0.00000 -0.00000 2.10009 A63 2.10828 -0.00000 0.00000 -0.00000 0.00000 2.10828 A64 2.08217 0.00000 0.00000 0.00000 0.00000 2.08217 A65 2.09272 0.00000 -0.00000 -0.00000 -0.00000 2.09272 A66 2.10367 -0.00000 -0.00000 0.00000 -0.00000 2.10367 A67 2.13468 0.00000 0.00000 -0.00000 0.00000 2.13468 A68 2.04482 -0.00000 -0.00000 0.00000 -0.00000 2.04482 A69 2.08939 -0.00000 0.00000 -0.00000 -0.00000 2.08939 A70 2.09042 -0.00000 -0.00000 0.00000 -0.00000 2.09042 A71 2.10338 0.00000 -0.00000 0.00000 0.00000 2.10338 A72 2.06839 -0.00000 0.00000 -0.00000 -0.00000 2.06839 A73 2.07459 -0.00000 0.00000 -0.00000 -0.00000 2.07459 A74 2.14020 0.00000 -0.00000 0.00000 0.00000 2.14020 A75 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 A76 2.09992 -0.00000 -0.00000 0.00000 -0.00000 2.09992 A77 2.12063 0.00000 -0.00000 0.00000 0.00000 2.12063 A78 2.07782 0.00000 -0.00000 -0.00000 -0.00000 2.07782 A79 2.12174 0.00000 -0.00000 0.00000 0.00000 2.12174 A80 2.08362 -0.00000 0.00000 -0.00000 -0.00000 2.08362 A81 2.07383 0.00000 -0.00000 -0.00000 -0.00000 2.07383 A82 2.05767 -0.00000 -0.00000 0.00000 -0.00000 2.05767 A83 2.15150 -0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 A85 3.14147 0.00000 -0.00000 0.00000 0.00000 3.14147 D1 0.00054 0.00000 0.00000 -0.00000 0.00000 0.00054 D2 3.13292 0.00000 -0.00000 -0.00000 -0.00000 3.13292 D3 0.00533 -0.00000 -0.00000 -0.00000 -0.00000 0.00533 D4 -3.12095 -0.00000 -0.00000 -0.00000 -0.00000 -3.12095 D5 1.24346 -0.00000 0.00000 0.00000 0.00001 1.24346 D6 -0.85138 0.00000 0.00000 0.00000 0.00001 -0.85138 D7 -2.93462 0.00000 0.00000 0.00000 0.00001 -2.93462 D8 0.00645 -0.00000 -0.00001 0.00000 -0.00000 0.00645 D9 3.07608 -0.00000 -0.00001 0.00000 -0.00001 3.07608 D10 -0.00818 -0.00000 -0.00000 -0.00000 -0.00000 -0.00818 D11 -3.13728 0.00000 0.00000 0.00000 0.00001 -3.13727 D12 -3.07202 -0.00000 -0.00001 0.00000 -0.00000 -3.07202 D13 0.08206 0.00000 0.00000 0.00001 0.00001 0.08207 D14 -1.34772 0.00000 -0.00001 -0.00002 -0.00003 -1.34775 D15 2.79687 0.00000 -0.00001 -0.00002 -0.00003 2.79684 D16 0.74988 0.00000 -0.00001 -0.00002 -0.00003 0.74985 D17 1.70767 0.00000 -0.00001 -0.00002 -0.00003 1.70764 D18 -0.43092 0.00000 -0.00001 -0.00003 -0.00003 -0.43095 D19 -2.47791 0.00000 -0.00001 -0.00003 -0.00003 -2.47794 D20 -0.00288 0.00000 0.00002 -0.00001 0.00001 -0.00287 D21 3.13049 -0.00000 -0.00000 -0.00000 -0.00000 3.13049 D22 -0.00178 -0.00000 -0.00002 0.00000 -0.00001 -0.00180 D23 -3.13501 -0.00000 -0.00000 0.00000 -0.00000 -3.13501 D24 0.00588 0.00000 0.00001 -0.00000 0.00001 0.00589 D25 3.13429 0.00000 0.00001 -0.00001 -0.00000 3.13428 D26 -0.00627 -0.00000 -0.00000 0.00000 -0.00000 -0.00628 D27 -3.13869 -0.00000 0.00000 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D82 -0.00584 -0.00000 -0.00000 -0.00000 -0.00000 -0.00585 D83 0.00220 -0.00000 -0.00000 -0.00000 -0.00000 0.00219 D84 3.13688 0.00000 -0.00000 -0.00000 -0.00000 3.13688 D85 0.00445 0.00000 -0.00000 -0.00000 -0.00000 0.00445 D86 3.13881 -0.00000 -0.00000 0.00000 -0.00000 3.13881 D87 -3.12359 0.00000 -0.00000 -0.00000 -0.00000 -3.12359 D88 0.01076 0.00000 -0.00000 -0.00000 -0.00000 0.01076 D89 3.13788 -0.00000 0.00000 0.00000 0.00000 3.13788 D90 -0.00123 -0.00000 -0.00000 -0.00000 -0.00000 -0.00123 D91 0.00350 -0.00000 -0.00000 -0.00000 -0.00000 0.00350 D92 -3.13561 0.00000 -0.00000 -0.00000 -0.00000 -3.13561 D93 -3.14056 0.00000 0.00000 -0.00000 -0.00000 -3.14056 D94 0.00355 -0.00000 0.00000 -0.00000 -0.00000 0.00355 D95 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D96 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D97 0.00095 0.00000 -0.00000 0.00000 0.00000 0.00095 D98 -3.13370 -0.00000 -0.00000 -0.00000 -0.00000 -3.13370 D99 3.14001 0.00000 0.00000 0.00000 0.00000 3.14001 D100 0.00536 -0.00000 0.00000 0.00000 0.00000 0.00536 D101 3.13376 0.00000 -0.00000 -0.00000 -0.00000 3.13376 D102 -0.00917 0.00000 -0.00000 -0.00000 -0.00000 -0.00918 D103 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00149 D104 3.13876 -0.00000 0.00000 0.00000 0.00000 3.13876 D105 0.02865 0.00000 0.00000 0.00000 0.00000 0.02865 D106 -3.13393 -0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11940 0.00000 -0.00000 0.00000 0.00000 -3.11940 D108 0.00120 -0.00000 -0.00000 -0.00000 -0.00000 0.00120 D109 3.14133 0.00000 -0.00000 0.00000 -0.00000 3.14133 D110 -0.00129 0.00000 -0.00000 0.00000 0.00000 -0.00129 D111 0.00109 0.00000 -0.00000 0.00000 0.00000 0.00109 D112 -3.14153 0.00000 -0.00000 0.00000 0.00000 -3.14153 D113 -3.13827 -0.00000 -0.00000 -0.00000 -0.00000 -3.13827 D114 -0.00100 0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D115 0.00436 -0.00000 -0.00000 -0.00000 -0.00000 0.00435 D116 -3.14157 -0.00000 -0.00000 -0.00000 -0.00000 -3.14157 D117 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D118 3.13423 -0.00000 -0.00000 0.00000 0.00000 3.13423 D119 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 D120 -0.00298 -0.00000 -0.00000 0.00000 -0.00000 -0.00298 D121 3.12265 -0.00000 -0.00000 -0.00000 -0.00000 3.12265 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 -0.00000 -0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-8.874832D-16 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902564 8.103162 6.706903 2 9 0 -1.698150 11.030773 3.033297 3 9 0 2.321042 9.169891 -0.074335 4 8 0 1.177341 8.315370 4.492199 5 7 0 1.079671 11.286627 4.980828 6 7 0 2.365372 11.070334 5.325964 7 7 0 2.158809 13.024893 4.211946 8 7 0 -0.480472 7.326299 6.511772 9 7 0 3.576965 4.014941 12.028651 10 6 0 2.968354 12.140022 4.844559 11 6 0 0.977472 12.448219 4.315400 12 6 0 0.046895 10.313805 5.240807 13 6 0 0.063482 9.133625 4.239444 14 6 0 -1.258096 8.319215 4.395844 15 6 0 -1.262407 7.089529 3.487069 16 6 0 -1.427849 7.895346 5.824288 17 6 0 -2.170510 7.374871 8.072268 18 6 0 -0.877181 7.027862 7.795474 19 6 0 2.820688 4.525117 11.313114 20 6 0 0.069118 6.385343 8.712502 21 6 0 -0.209295 6.270892 10.078624 22 6 0 0.686424 5.659969 10.934109 23 6 0 1.889794 5.153200 10.432587 24 6 0 2.181299 5.264731 9.070397 25 6 0 1.275657 5.875395 8.223218 26 6 0 0.192680 9.629693 2.811834 27 6 0 1.221285 9.171728 1.994938 28 6 0 1.317599 9.628066 0.693553 29 6 0 0.423871 10.533443 0.153324 30 6 0 -0.604513 11.000335 0.960140 31 6 0 -0.698097 10.542380 2.259000 32 1 0 4.029015 12.289395 4.960995 33 1 0 0.037809 12.824052 3.946299 34 1 0 0.992095 7.854269 5.328253 35 1 0 -2.085133 8.975000 4.125270 36 1 0 -2.727343 7.232227 8.981991 37 1 0 -1.127443 6.672803 10.482553 38 1 0 0.464600 5.578162 11.988066 39 1 0 3.110561 4.872095 8.683991 40 1 0 1.494810 5.956519 7.169161 41 1 0 1.937704 8.464929 2.381637 42 1 0 0.534333 10.864891 -0.868209 43 1 0 -1.329115 11.713506 0.596316 44 1 0 -0.907570 10.831535 5.209336 45 1 0 0.199057 9.921018 6.243253 46 1 0 -0.411918 6.452204 3.721619 47 1 0 -2.177882 6.517979 3.627613 48 1 0 -1.197620 7.387355 2.442094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849423 0.000000 3 F 8.626075 5.410560 0.000000 4 O 4.647104 4.215478 4.784505 0.000000 5 N 5.382563 3.402150 5.619274 3.012750 0.000000 6 N 6.201794 4.665844 5.725109 3.113906 1.348677 7 N 7.487706 4.499095 5.767110 4.818862 2.185701 8 N 2.551103 5.225482 7.390813 2.793793 4.523498 9 N 9.328389 12.568418 13.214882 9.002777 10.430038 10 C 7.364255 5.127120 5.782405 4.237907 2.077012 11 C 6.297102 3.288145 5.641133 4.141454 1.342585 12 C 3.966824 2.903847 5.893302 2.414967 1.442428 13 C 3.993450 2.856100 4.868940 1.405029 2.493533 14 C 2.844635 3.066387 5.789333 2.437345 3.822681 15 C 3.752985 3.991138 5.463755 2.909526 5.033118 16 C 1.731179 4.206376 7.104393 2.955993 4.301147 17 C 1.711879 6.243394 9.474348 4.990945 5.951681 18 C 2.538391 6.274999 8.760754 4.097604 5.467045 19 C 8.171609 11.458570 12.308435 7.974428 9.425869 20 C 3.975452 7.546961 9.488592 4.771176 6.242531 21 C 4.688220 8.631905 10.857687 6.108256 7.266812 22 C 6.059644 9.846550 11.669505 6.985009 8.200943 23 C 6.749052 10.107854 11.256785 6.767210 8.246024 24 C 6.283984 9.205647 9.944643 5.592336 7.362159 25 C 4.971890 7.896628 8.988655 4.459108 6.311333 26 C 5.204075 2.363748 3.615427 2.349601 2.869968 27 C 6.352211 3.613493 2.343365 2.640377 3.661747 28 C 7.503033 4.066538 1.344051 4.021512 4.603060 29 C 7.740855 3.611724 2.347415 4.930862 4.929721 30 C 6.833735 2.344130 3.602712 4.781159 4.368566 31 C 5.531122 1.355791 4.055043 3.669335 3.335073 32 H 8.283691 6.172565 6.164659 4.913725 3.115215 33 H 6.209149 2.657626 5.893347 4.682388 2.125889 34 H 4.138960 4.753359 5.717073 0.972583 3.451008 35 H 2.844842 2.359738 6.090077 3.348654 4.011431 36 H 2.442387 7.132682 10.547880 6.047974 6.851337 37 H 4.410500 8.649221 11.383118 6.625284 7.511837 38 H 6.753080 10.704968 12.721966 8.011762 9.059044 39 H 7.106781 9.642788 9.787884 5.758872 7.680114 40 H 4.915146 7.283435 7.967224 3.582051 5.776781 41 H 6.501308 4.497515 2.583740 2.248331 3.931156 42 H 8.764801 4.498138 2.587584 5.970552 5.889523 43 H 7.269774 2.557574 4.499266 5.745220 5.020799 44 H 3.696854 2.323760 6.411098 3.345479 2.051451 45 H 3.624862 3.890343 6.706633 2.569307 2.057690 46 H 4.223849 4.805359 5.409637 2.567280 5.213645 47 H 3.538361 4.576971 6.401357 3.903286 5.931513 48 H 4.648421 3.724855 4.678764 3.271785 5.180304 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850027 6.687972 0.000000 9 N 9.806759 12.012130 7.606828 0.000000 10 C 1.318929 1.355934 6.151905 10.862713 0.000000 11 C 2.201379 1.318640 5.760530 11.720570 2.082932 12 C 2.440271 3.587302 3.289173 9.910192 3.467998 13 C 3.198448 4.419629 2.953944 9.960785 4.224083 14 C 4.643630 5.818287 2.463277 10.008213 5.715138 15 C 5.691144 6.889028 3.133099 10.287431 6.726783 16 C 4.971660 6.463437 1.301527 8.865654 6.189002 17 C 6.463192 8.097396 2.300812 7.744389 7.715743 18 C 5.740575 7.617301 1.376348 6.843749 7.044872 19 C 8.882181 11.095534 6.465072 1.159408 9.992538 20 C 6.220173 8.288874 2.455740 5.377791 7.515510 21 C 7.228508 9.254315 3.729592 4.819511 8.481721 22 C 7.971336 10.079558 4.867788 3.501338 9.180464 23 C 7.830469 10.036548 5.070830 2.586425 9.011384 24 C 6.910838 9.155608 4.228669 3.501589 8.108440 25 C 6.047226 8.245336 2.849238 4.820646 7.316154 26 C 3.621725 4.165737 4.410022 11.310549 4.258884 27 C 4.001172 4.543232 5.167531 11.524629 4.470276 28 C 4.963588 4.962374 6.510212 12.848983 5.125014 29 C 5.551025 5.068505 7.178681 13.908855 5.573435 30 C 5.280676 4.723243 6.658419 13.740175 5.399350 31 C 4.366904 4.258964 5.336348 12.503187 4.762398 32 H 2.094521 2.144691 6.882783 10.891405 1.077437 33 H 3.224368 2.146985 6.088970 12.467978 3.140519 34 H 3.496994 5.416892 1.961612 8.143545 4.744180 35 H 5.063505 5.866872 3.314897 10.914438 6.006037 36 H 7.350737 8.954484 3.340548 7.705671 8.581711 37 H 7.624200 9.511519 4.075871 5.620152 8.857371 38 H 8.840842 10.899183 5.825714 3.483120 10.017809 39 H 7.088710 9.347360 4.861807 3.484106 8.220963 40 H 5.505121 7.690769 2.492027 5.632028 6.768370 41 H 3.954756 4.918555 4.919560 10.749626 4.542525 42 H 6.462406 5.754347 8.247156 14.916716 6.339254 43 H 6.035932 5.192122 7.413528 14.629963 6.057865 44 H 3.283714 3.899781 3.763699 10.633911 4.107066 45 H 2.618256 4.195340 2.695631 8.931004 3.814359 46 H 5.622668 7.074553 2.924670 9.531957 6.711074 47 H 6.652029 7.841445 3.442813 10.486225 7.718295 48 H 5.880132 6.795574 4.132833 11.228175 6.761289 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439140 1.547846 0.000000 14 C 4.696052 2.528903 1.560222 0.000000 15 C 5.866749 3.896899 2.549976 1.529058 0.000000 16 C 5.365721 2.892103 2.503824 1.499645 2.477762 17 C 7.054268 4.644500 4.772261 3.903892 4.682960 18 C 6.703053 4.263526 4.238447 3.656524 4.326032 19 C 10.730377 8.836048 8.881292 8.881458 9.192108 20 C 7.544407 5.242706 5.249889 4.912728 5.438197 21 C 8.531268 6.309933 6.508892 6.131036 6.725162 22 C 9.485375 7.381115 7.567884 7.321315 7.829430 23 C 9.563975 7.548689 7.585132 7.508338 7.869305 24 C 8.698372 6.686896 6.541528 6.558258 6.809005 25 C 7.652579 5.486721 5.287332 5.200092 5.508811 26 C 3.289483 2.527681 1.516853 2.516185 3.004272 27 C 4.022360 3.635821 2.525820 3.555061 3.568016 28 C 4.602904 4.771001 3.793498 4.696196 4.572126 29 C 4.614728 5.106156 4.334253 5.072553 5.081135 30 C 3.982062 4.384035 3.832057 4.406771 4.702404 31 C 3.266272 3.081953 2.546910 3.134033 3.707935 32 H 3.123128 4.454046 5.119079 6.635907 7.563743 33 H 1.077244 2.824389 3.702141 4.709036 5.897983 34 H 4.704302 2.636355 1.919526 2.479702 3.009579 35 H 4.634539 2.753609 2.157485 1.089612 2.153875 36 H 7.918920 5.584709 5.822007 4.936899 5.688634 37 H 8.707460 6.489365 6.815449 6.306803 7.009184 38 H 10.311669 8.253865 8.534832 8.253659 8.805324 39 H 9.001794 7.131183 6.870176 7.025383 7.144779 40 H 7.110117 4.980055 4.552576 4.566412 4.737485 41 H 4.530792 3.894657 2.722372 3.780397 3.654370 42 H 5.438116 6.153159 5.413604 6.115842 6.037391 43 H 4.437537 5.042208 4.676269 5.095358 5.453629 44 H 2.639351 1.086296 2.183239 2.663905 4.134576 45 H 3.272505 1.087351 2.157225 2.846399 4.213046 46 H 6.183460 4.174973 2.772033 2.157852 1.088361 47 H 6.752559 4.686184 3.498521 2.163478 1.088354 48 H 5.818303 4.236239 2.805406 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715939 6.598200 5.684344 0.000000 20 C 3.586474 2.530810 1.466033 4.218384 0.000000 21 C 4.714138 3.015062 2.496368 3.708435 1.398893 22 C 5.964673 4.392390 3.763910 2.446757 2.417182 23 C 6.305755 5.195479 4.257333 1.427017 2.791368 24 C 5.521168 4.938339 3.753446 2.446555 2.417678 25 C 4.140533 3.761287 2.479084 3.709155 1.398279 26 C 3.835225 6.192014 5.722830 10.258405 6.734905 27 C 4.828145 7.187969 6.530386 10.534586 7.363226 28 C 6.071594 8.466949 7.874986 11.877477 8.739422 29 C 6.522903 8.911625 8.507895 12.899055 9.517988 30 C 5.829132 8.135029 7.910542 12.682450 9.047157 31 C 4.500068 6.781976 6.560217 11.426561 7.714743 32 H 7.059058 8.500980 7.732319 10.104132 8.038185 33 H 5.474225 7.182887 7.017775 11.440573 8.010908 34 H 2.470600 4.214440 3.203797 7.088411 3.802995 35 H 2.117625 4.259870 4.326764 9.774131 5.691205 36 H 3.478433 1.076107 2.207417 6.598729 2.934285 37 H 4.825379 2.718522 2.721965 4.570572 2.155799 38 H 6.851486 5.050291 4.634635 2.667511 3.396655 39 H 6.157525 5.876036 4.619403 2.667716 3.397220 40 H 3.756284 4.032604 2.677011 4.580307 2.144386 41 H 4.848012 7.102741 6.268841 9.801688 6.920704 42 H 7.580098 9.971386 9.579904 13.921379 10.586444 43 H 6.474550 8.684558 8.601591 13.555205 9.809019 44 H 3.044677 4.662608 4.599669 9.535561 5.744102 45 H 2.631673 3.929759 3.455145 7.854438 4.314519 46 H 2.745176 4.782478 4.140548 8.473146 5.014457 47 H 2.699088 4.526508 4.395779 9.382118 5.560818 48 H 3.427871 5.713627 5.374997 10.150577 6.475081 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421629 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015570 9.053940 8.999726 7.885246 6.674628 27 C 8.706744 9.619111 9.369600 8.139310 7.047002 28 C 10.083729 11.000598 10.733156 9.484523 8.413094 29 C 10.820435 11.834061 11.694409 10.505335 9.356609 30 C 10.279619 11.387101 11.407796 10.316693 9.085832 31 C 8.923624 10.050490 10.126598 9.085132 7.826133 32 H 8.965254 9.528918 9.243369 8.345486 7.704704 33 H 8.978328 10.028672 10.214879 9.380525 8.252765 34 H 5.149412 6.027769 5.844302 4.703568 3.518120 35 H 6.802454 8.064194 8.377855 7.511512 6.139677 36 H 2.909868 4.235158 5.267309 5.289010 4.294268 37 H 1.080595 2.125993 3.378670 3.863240 3.393426 38 H 2.140088 1.080150 2.152042 3.399719 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286556 9.087259 8.705611 7.418903 6.424023 42 H 11.894998 12.899963 12.734547 11.526065 10.397051 43 H 10.990460 12.148155 12.253621 11.212482 9.951784 44 H 6.707981 7.877749 8.206771 7.445683 6.197845 45 H 5.310390 6.355957 6.568197 5.796812 4.631025 46 H 6.362817 7.338528 7.212654 6.061706 4.842005 47 H 6.749217 7.894638 8.044644 7.084983 5.784413 48 H 7.780737 8.868359 8.852771 7.736732 6.467188 26 27 28 29 30 26 C 0.000000 27 C 1.391072 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783549 2.376701 1.387990 0.000000 31 C 1.390002 2.373276 2.711019 2.385951 1.380404 32 H 5.139103 5.138161 5.713625 6.260521 6.256045 33 H 3.393365 4.306727 4.736301 4.447763 3.557480 34 H 3.181754 3.591548 4.973204 5.854976 5.614918 35 H 2.709643 3.938200 4.876655 4.949768 4.038844 36 H 7.234999 8.256648 9.528893 9.938487 9.113459 37 H 8.326214 9.154275 10.513626 11.135711 10.472694 38 H 10.034544 10.646544 12.028939 12.830338 12.335239 39 H 8.101296 8.173105 9.470010 10.584963 10.536364 40 H 5.845857 6.097948 7.446151 8.444946 8.270380 41 H 2.141694 1.078126 2.141738 3.396441 3.861580 42 H 3.896815 3.396515 2.140641 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898791 4.197540 5.176101 5.236874 4.263333 45 H 3.443769 4.433347 5.668874 6.124773 5.451782 46 H 3.360012 3.611730 4.716622 5.485234 5.324318 47 H 3.995975 4.611111 5.522657 5.913015 5.448157 48 H 2.664155 3.038920 3.795327 4.214922 3.949885 31 32 33 34 35 31 C 0.000000 32 H 5.718253 0.000000 33 H 2.931649 4.152732 0.000000 34 H 4.416221 5.387774 5.245875 0.000000 35 H 2.804196 7.004745 4.399331 3.488916 0.000000 36 H 7.763605 9.348354 8.017030 5.250805 5.199753 37 H 9.098614 9.413966 9.050872 5.696938 6.828786 38 H 10.984082 10.350141 10.833055 7.057763 8.936621 39 H 9.377554 8.349886 9.753007 4.964095 8.038097 40 H 7.067436 7.169624 7.724811 2.691304 5.585024 41 H 3.358316 5.064900 5.005968 3.154304 4.414028 42 H 3.376734 6.944180 5.221526 6.904313 5.947111 43 H 2.129375 6.934813 3.784730 6.532454 4.530397 44 H 2.971864 5.153339 2.541482 3.533692 2.451240 45 H 4.131011 4.682090 3.705348 2.395326 3.255507 46 H 4.353240 7.438464 6.391650 2.553099 3.054027 47 H 4.500963 8.579785 6.691592 3.837525 2.508629 48 H 3.199568 7.595563 5.774651 3.652776 2.478181 36 37 38 39 40 36 H 0.000000 37 H 2.263696 0.000000 38 H 4.686248 2.449369 0.000000 39 H 6.303979 4.943485 4.291451 0.000000 40 H 4.768686 4.285772 4.942300 2.466036 0.000000 41 H 8.175995 8.844867 10.138390 7.348723 5.422976 42 H 10.993690 12.213717 13.901014 11.566983 9.466465 43 H 9.610226 11.098965 13.062612 11.485910 9.182579 44 H 5.522636 6.719390 8.685157 7.983328 5.777381 45 H 4.826396 5.502923 7.206510 6.318677 4.272416 46 H 5.800098 6.802268 8.358611 6.287268 3.970751 47 H 5.429680 6.936685 8.818342 7.499568 5.132881 48 H 6.718212 8.072452 9.857065 7.990509 5.625090 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657498 6.246340 4.715457 0.000000 45 H 4.478300 7.181657 6.118515 1.767102 0.000000 46 H 3.371549 6.436904 6.187898 4.651614 4.331813 47 H 4.720288 6.816463 6.074756 4.766792 4.906331 48 H 3.315882 5.104021 4.705292 4.427656 4.776920 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389111 0.0704132 0.0657429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6395456840 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5996938699 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= -0.000017 -0.000001 0.000003 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000020 -0.000003 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2563. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3188 385. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2563. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2977 2429. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000043 0.000005706 0.000002233 2 9 0.000002881 0.000004276 0.000001985 3 9 -0.000002673 -0.000002412 -0.000001286 4 8 -0.000001119 -0.000001409 -0.000000692 5 7 0.000004690 -0.000001117 -0.000000001 6 7 0.000004723 -0.000003793 -0.000000969 7 7 0.000007278 -0.000002965 -0.000000159 8 7 -0.000001428 0.000001290 0.000000408 9 7 -0.000003629 -0.000007419 -0.000003300 10 6 0.000006171 -0.000004823 -0.000001142 11 6 0.000006384 -0.000000855 0.000000589 12 6 0.000003138 0.000000397 0.000000680 13 6 0.000000376 0.000000872 0.000000357 14 6 -0.000001223 0.000003075 0.000001025 15 6 -0.000003971 0.000003456 0.000000818 16 6 -0.000000725 0.000003133 0.000001087 17 6 -0.000000276 0.000003976 0.000001410 18 6 -0.000001109 0.000001674 0.000000542 19 6 -0.000003124 -0.000005931 -0.000002575 20 6 -0.000001648 -0.000000238 -0.000000278 21 6 -0.000000868 0.000000024 -0.000000177 22 6 -0.000001395 -0.000001874 -0.000000872 23 6 -0.000002723 -0.000003941 -0.000001864 24 6 -0.000003419 -0.000004192 -0.000002107 25 6 -0.000002945 -0.000002407 -0.000001277 26 6 0.000000106 0.000000783 0.000000351 27 6 -0.000001170 -0.000000841 -0.000000528 28 6 -0.000001437 -0.000000668 -0.000000359 29 6 -0.000000053 0.000001029 0.000000393 30 6 0.000001421 0.000002727 0.000001168 31 6 0.000001382 0.000002687 0.000001187 32 1 0.000006548 -0.000006643 -0.000001762 33 1 0.000006818 0.000000884 0.000001195 34 1 -0.000001283 -0.000001141 -0.000000563 35 1 -0.000000190 0.000004686 0.000001835 36 1 0.000000153 0.000004786 0.000001845 37 1 0.000000170 0.000001561 0.000000607 38 1 -0.000000790 -0.000001711 -0.000000747 39 1 -0.000004412 -0.000005820 -0.000002771 40 1 -0.000003514 -0.000002504 -0.000001396 41 1 -0.000002273 -0.000002245 -0.000001142 42 1 -0.000000169 0.000001058 0.000000406 43 1 0.000002417 0.000004140 0.000001910 44 1 0.000004030 0.000002317 0.000001258 45 1 0.000003033 0.000000162 0.000000499 46 1 -0.000005057 0.000001716 0.000000117 47 1 -0.000005010 0.000005041 0.000001243 48 1 -0.000004129 0.000003492 0.000000820 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007419 RMS 0.000002780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000210 RMS 0.000000050 Search for a local minimum. Step number 24 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 24 Trust test= 0.00D+00 RLast= 1.10D-04 DXMaxT set to 1.06D-01 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 ITU= 1 -1 0 0 Eigenvalues --- 0.00193 0.00246 0.00332 0.00349 0.00679 Eigenvalues --- 0.00850 0.01115 0.01317 0.01682 0.01767 Eigenvalues --- 0.01839 0.01887 0.01935 0.02112 0.02123 Eigenvalues --- 0.02183 0.02192 0.02227 0.02232 0.02241 Eigenvalues --- 0.02250 0.02256 0.02261 0.02273 0.02282 Eigenvalues --- 0.02297 0.02308 0.02315 0.02321 0.02549 Eigenvalues --- 0.02621 0.02691 0.03108 0.03837 0.04646 Eigenvalues --- 0.04808 0.04972 0.05388 0.05506 0.05622 Eigenvalues --- 0.05696 0.05974 0.06087 0.06568 0.06906 Eigenvalues --- 0.07499 0.08387 0.08558 0.09617 0.12756 Eigenvalues --- 0.15452 0.15666 0.15881 0.15970 0.15982 Eigenvalues --- 0.15999 0.16000 0.16001 0.16004 0.16010 Eigenvalues --- 0.16053 0.16127 0.16295 0.16384 0.16960 Eigenvalues --- 0.19107 0.19442 0.20560 0.22038 0.22273 Eigenvalues --- 0.22740 0.23041 0.23121 0.23587 0.23970 Eigenvalues --- 0.24132 0.24553 0.24912 0.24991 0.25083 Eigenvalues --- 0.25192 0.25420 0.25806 0.26130 0.26389 Eigenvalues --- 0.29406 0.30000 0.30907 0.31081 0.32549 Eigenvalues --- 0.33501 0.34262 0.34691 0.34947 0.35027 Eigenvalues --- 0.35101 0.35128 0.35343 0.35837 0.35949 Eigenvalues --- 0.35968 0.35995 0.36030 0.36046 0.36214 Eigenvalues --- 0.36397 0.36471 0.36616 0.36930 0.38487 Eigenvalues --- 0.38990 0.40487 0.41267 0.42218 0.42931 Eigenvalues --- 0.43397 0.44067 0.46111 0.46265 0.46816 Eigenvalues --- 0.47204 0.47510 0.47705 0.47892 0.48351 Eigenvalues --- 0.48864 0.49493 0.50136 0.52590 0.52935 Eigenvalues --- 0.53568 0.53882 0.54512 0.56116 0.60169 Eigenvalues --- 0.64529 0.67194 1.28587 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-8.05024393D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93160774D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004357 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27145 0.00000 0.00000 -0.00000 -0.00000 3.27145 R2 3.23498 -0.00000 0.00000 -0.00000 -0.00000 3.23498 R3 2.56207 -0.00000 0.00000 0.00000 0.00000 2.56207 R4 2.53989 0.00000 0.00000 0.00000 0.00000 2.53989 R5 2.65512 0.00000 0.00000 -0.00000 -0.00000 2.65512 R6 1.83792 0.00000 0.00000 -0.00000 -0.00000 1.83792 R7 2.54863 0.00000 0.00000 -0.00000 -0.00000 2.54863 R8 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R9 2.72579 0.00000 0.00000 0.00000 0.00000 2.72579 R10 2.49241 -0.00000 0.00000 -0.00000 -0.00000 2.49241 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49187 -0.00000 0.00000 0.00000 0.00000 2.49187 R13 2.45953 0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19096 0.00000 0.00000 -0.00000 -0.00000 2.19096 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03570 -0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92501 -0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05480 0.00000 0.00000 0.00000 0.00000 2.05480 R21 2.94839 0.00000 0.00000 0.00000 0.00000 2.94839 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05907 0.00000 0.00000 0.00000 0.00000 2.05907 R26 2.05670 0.00000 0.00000 -0.00000 -0.00000 2.05670 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58397 -0.00000 0.00000 -0.00000 -0.00000 2.58397 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 -0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69667 0.00000 0.00000 0.00000 0.00000 2.69667 R33 2.64352 -0.00000 0.00000 -0.00000 -0.00000 2.64352 R34 2.64236 -0.00000 0.00000 -0.00000 -0.00000 2.64236 R35 2.60987 0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64321 0.00000 0.00000 -0.00000 -0.00000 2.64321 R38 2.04119 0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64087 0.00000 0.00000 -0.00000 -0.00000 2.64087 R40 2.61221 0.00000 0.00000 0.00000 0.00000 2.61221 R41 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62874 0.00000 0.00000 0.00000 0.00000 2.62874 R44 2.62672 0.00000 0.00000 -0.00000 -0.00000 2.62672 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 -0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85433 0.00000 0.00000 0.00000 0.00000 1.85433 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12737 -0.00000 0.00000 0.00000 0.00000 2.12737 A5 2.23743 -0.00000 0.00000 -0.00000 -0.00000 2.23743 A6 1.78478 -0.00000 0.00000 0.00000 0.00000 1.78478 A7 1.78531 -0.00000 0.00000 -0.00000 -0.00000 1.78531 A8 1.95806 -0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01154 0.00000 0.00000 -0.00000 -0.00000 2.01154 A10 2.12122 -0.00000 0.00000 0.00000 0.00000 2.12122 A11 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15039 A12 1.92736 0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13894 -0.00000 0.00000 -0.00000 -0.00000 2.13894 A14 2.21680 -0.00000 0.00000 0.00000 0.00000 2.21680 A15 1.97138 0.00000 0.00000 0.00000 0.00000 1.97138 A16 1.87806 -0.00000 0.00000 -0.00000 -0.00000 1.87805 A17 1.88556 0.00000 0.00000 0.00000 0.00000 1.88557 A18 1.93271 0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.89599 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89846 0.00000 0.00000 -0.00000 -0.00000 1.89845 A21 1.91363 -0.00000 0.00000 0.00000 0.00000 1.91363 A22 1.92782 0.00000 0.00000 -0.00000 -0.00000 1.92782 A23 1.86737 -0.00000 0.00000 0.00000 0.00000 1.86737 A24 1.90082 -0.00000 0.00000 -0.00000 -0.00000 1.90082 A25 1.93953 0.00000 0.00000 -0.00000 -0.00000 1.93953 A26 1.91474 0.00000 0.00000 0.00000 0.00000 1.91474 A27 1.94185 -0.00000 0.00000 -0.00000 -0.00000 1.94185 A28 1.91654 -0.00000 0.00000 -0.00000 -0.00000 1.91654 A29 1.87955 0.00000 0.00000 0.00000 0.00000 1.87955 A30 1.91611 0.00000 0.00000 0.00000 0.00000 1.91611 A31 1.91165 -0.00000 0.00000 -0.00000 -0.00000 1.91165 A32 1.89729 -0.00000 0.00000 -0.00000 -0.00000 1.89729 A33 1.91840 -0.00000 0.00000 0.00000 0.00000 1.91840 A34 1.92619 0.00000 0.00000 0.00000 0.00000 1.92619 A35 1.92875 -0.00000 0.00000 -0.00000 -0.00000 1.92875 A36 1.89860 -0.00000 0.00000 -0.00000 -0.00000 1.89860 A37 1.89715 0.00000 0.00000 0.00000 0.00000 1.89715 A38 1.89412 -0.00000 0.00000 -0.00000 -0.00000 1.89412 A39 1.98586 0.00000 0.00000 0.00000 0.00000 1.98586 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000288 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-5.733314D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902564 8.103149 6.706889 2 9 0 -1.698130 11.030775 3.033323 3 9 0 2.321050 9.169920 -0.074339 4 8 0 1.177344 8.315334 4.492182 5 7 0 1.079673 11.286611 4.980819 6 7 0 2.365397 11.070304 5.325857 7 7 0 2.158751 13.024926 4.211964 8 7 0 -0.480471 7.326283 6.511766 9 7 0 3.576952 4.014969 12.028683 10 6 0 2.968343 12.140022 4.844470 11 6 0 0.977424 12.448241 4.315466 12 6 0 0.046916 10.313772 5.240814 13 6 0 0.063493 9.133601 4.239440 14 6 0 -1.258091 8.319199 4.395835 15 6 0 -1.262408 7.089517 3.487055 16 6 0 -1.427846 7.895329 5.824278 17 6 0 -2.170513 7.374863 8.072258 18 6 0 -0.877183 7.027853 7.795468 19 6 0 2.820678 4.525137 11.313138 20 6 0 0.069113 6.385341 8.712503 21 6 0 -0.209291 6.270924 10.078630 22 6 0 0.686426 5.660009 10.934122 23 6 0 1.889786 5.153212 10.432603 24 6 0 2.181282 5.264708 9.070408 25 6 0 1.275642 5.875366 8.223222 26 6 0 0.192690 9.629687 2.811837 27 6 0 1.221293 9.171730 1.994933 28 6 0 1.317610 9.628088 0.693555 29 6 0 0.423887 10.533478 0.153341 30 6 0 -0.604495 11.000364 0.960165 31 6 0 -0.698080 10.542389 2.259018 32 1 0 4.029011 12.289392 4.960843 33 1 0 0.037734 12.824088 3.946444 34 1 0 0.992102 7.854235 5.328238 35 1 0 -2.085124 8.974989 4.125263 36 1 0 -2.727348 7.232222 8.981980 37 1 0 -1.127430 6.672859 10.482556 38 1 0 0.464610 5.578229 11.988083 39 1 0 3.110536 4.872051 8.684004 40 1 0 1.494788 5.956464 7.169161 41 1 0 1.937708 8.464921 2.381620 42 1 0 0.534350 10.864942 -0.868187 43 1 0 -1.329092 11.713545 0.596352 44 1 0 -0.907556 10.831492 5.209367 45 1 0 0.199101 9.920979 6.243255 46 1 0 -0.411933 6.452177 3.721613 47 1 0 -2.177894 6.517981 3.627581 48 1 0 -1.197602 7.387349 2.442082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849407 0.000000 3 F 8.626077 5.410560 0.000000 4 O 4.647106 4.215477 4.784506 0.000000 5 N 5.382560 3.402114 5.619255 3.012772 0.000000 6 N 6.201828 4.665783 5.724993 3.113896 1.348676 7 N 7.487686 4.499041 5.767132 4.818915 2.185700 8 N 2.551103 5.225469 7.390826 2.793795 4.523499 9 N 9.328388 12.568395 13.214914 9.002783 10.430032 10 C 7.364271 5.127052 5.782316 4.237927 2.077012 11 C 6.297066 3.288114 5.641198 4.141512 1.342585 12 C 3.966820 2.903842 5.893297 2.414969 1.442429 13 C 3.993448 2.856099 4.868940 1.405028 2.493535 14 C 2.844633 3.066386 5.789339 2.437344 3.822680 15 C 3.752984 3.991145 5.463770 2.909519 5.033117 16 C 1.731179 4.206366 7.104400 2.955994 4.301148 17 C 1.711879 6.243373 9.474356 4.990949 5.951678 18 C 2.538391 6.274980 8.760766 4.097608 5.467043 19 C 8.171609 11.458547 12.308464 7.974433 9.425863 20 C 3.975452 7.546940 9.488610 4.771180 6.242528 21 C 4.688219 8.631870 10.857697 6.108254 7.266789 22 C 6.059643 9.846516 11.669520 6.985008 8.200922 23 C 6.749051 10.107831 11.256810 6.767215 8.246019 24 C 6.283984 9.205637 9.944678 5.592348 7.362173 25 C 4.971890 7.896621 8.988687 4.459122 6.311351 26 C 5.204070 2.363749 3.615427 2.349601 2.869951 27 C 6.352211 3.613494 2.343364 2.640379 3.661734 28 C 7.503032 4.066538 1.344051 4.021512 4.603036 29 C 7.740850 3.611725 2.347415 4.930862 4.929686 30 C 6.833726 2.344130 3.602712 4.781159 4.368525 31 C 5.531112 1.355791 4.055043 3.669334 3.335037 32 H 8.283721 6.172487 6.164519 4.913734 3.115215 33 H 6.209080 2.657629 5.893486 4.682457 2.125888 34 H 4.138968 4.753357 5.717078 0.972583 3.451025 35 H 2.844839 2.359736 6.090076 3.348652 4.011422 36 H 2.442387 7.132659 10.547887 6.047978 6.851334 37 H 4.410498 8.649174 11.383118 6.625276 7.511799 38 H 6.753080 10.704926 12.721975 8.011758 9.059011 39 H 7.106781 9.642788 9.787929 5.758889 7.680141 40 H 4.915145 7.283442 7.967265 3.582074 5.776819 41 H 6.501313 4.497516 2.583740 2.248333 3.931157 42 H 8.764796 4.498138 2.587584 5.970553 5.889487 43 H 7.269762 2.557575 4.499266 5.745220 5.020754 44 H 3.696821 2.323767 6.411106 3.345477 2.051449 45 H 3.624884 3.890347 6.706620 2.569302 2.057693 46 H 4.223840 4.805373 5.409675 2.567281 5.213659 47 H 3.538367 4.576967 6.401367 3.903285 5.931512 48 H 4.648424 3.724869 4.678766 3.271763 5.180291 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850055 6.687982 0.000000 9 N 9.806809 12.012149 7.606830 0.000000 10 C 1.318929 1.355935 6.151932 10.862771 0.000000 11 C 2.201379 1.318640 5.760525 11.720553 2.082932 12 C 2.440272 3.587302 3.289155 9.910158 3.467999 13 C 3.198419 4.419646 2.953940 9.960778 4.224071 14 C 4.643618 5.818289 2.463278 10.008217 5.715130 15 C 5.691118 6.889042 3.133108 10.287452 6.726769 16 C 4.971679 6.463436 1.301527 8.865655 6.189016 17 C 6.463241 8.097383 2.300812 7.744388 7.715776 18 C 5.740620 7.617302 1.376347 6.843749 7.044908 19 C 8.882231 11.095550 6.465073 1.159408 9.992594 20 C 6.220223 8.288880 2.455740 5.377792 7.515555 21 C 7.228549 9.254292 3.729589 4.819510 8.481751 22 C 7.971379 10.079541 4.867787 3.501337 9.180500 23 C 7.830520 10.036562 5.070830 2.586426 9.011439 24 C 6.910897 9.155652 4.228672 3.501591 8.108511 25 C 6.047286 8.245379 2.849241 4.820647 7.316222 26 C 3.621647 4.165742 4.410022 11.310550 4.258829 27 C 4.001077 4.543256 5.167539 11.524646 4.470213 28 C 4.963473 4.962381 6.510221 12.849002 5.124922 29 C 5.550906 5.068480 7.178686 13.908865 5.573323 30 C 5.280569 4.723196 6.658418 13.740172 5.399242 31 C 4.366817 4.258929 5.336343 12.503179 4.762316 32 H 2.094522 2.144691 6.882822 10.891501 1.077437 33 H 3.224368 2.146986 6.088947 12.467928 3.140520 34 H 3.497005 5.416935 1.961617 8.143548 4.744210 35 H 5.063488 5.866854 3.314897 10.914438 6.006015 36 H 7.350794 8.954465 3.340548 7.705668 8.581747 37 H 7.624232 9.511470 4.075867 5.620151 8.857383 38 H 8.840879 10.899148 5.825712 3.483117 10.017835 39 H 7.088775 9.347428 4.861811 3.484108 8.221048 40 H 5.505188 7.690840 2.492032 5.632030 6.768452 41 H 3.954677 4.918604 4.919573 10.749652 4.542489 42 H 6.462282 5.754315 8.247162 14.916729 6.339132 43 H 6.035828 5.192054 7.413524 14.629953 6.057750 44 H 3.283721 3.899770 3.763659 10.633855 4.107066 45 H 2.618283 4.195337 2.695619 8.930958 3.814374 46 H 5.622656 7.074594 2.924674 9.531978 6.711084 47 H 6.652013 7.841450 3.442836 10.486269 7.718285 48 H 5.880075 6.795577 4.132836 11.228189 6.761247 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439170 1.547847 0.000000 14 C 4.696060 2.528904 1.560223 0.000000 15 C 5.866774 3.896899 2.549976 1.529057 0.000000 16 C 5.365711 2.892096 2.503822 1.499644 2.477764 17 C 7.054230 4.644486 4.772257 3.903891 4.682965 18 C 6.703029 4.263506 4.238442 3.656525 4.326040 19 C 10.730358 8.836015 8.881285 8.881461 9.192128 20 C 7.544384 5.242680 5.249883 4.912729 5.438210 21 C 8.531213 6.309891 6.508876 6.131033 6.725177 22 C 9.485325 7.381073 7.567870 7.321314 7.829448 23 C 9.563955 7.548657 7.585125 7.508340 7.869323 24 C 8.698385 6.686879 6.541530 6.558264 6.809020 25 C 7.652593 5.486709 5.287336 5.200098 5.508824 26 C 3.289522 2.527678 1.516853 2.516187 3.004279 27 C 4.022421 3.635818 2.525820 3.555065 3.568026 28 C 4.602958 4.770995 3.793497 4.696201 4.572141 29 C 4.614759 5.106149 4.334252 5.072557 5.081152 30 C 3.982067 4.384028 3.832056 4.406775 4.702419 31 C 3.266277 3.081947 2.546910 3.134035 3.707946 32 H 3.123128 4.454047 5.119059 6.635896 7.563720 33 H 1.077244 2.824388 3.702189 4.709049 5.898026 34 H 4.704341 2.636350 1.919525 2.479706 3.009579 35 H 4.634528 2.753614 2.157487 1.089612 2.153874 36 H 7.918873 5.584695 5.822004 4.936898 5.688639 37 H 8.707379 6.489313 6.815427 6.306796 7.009198 38 H 10.311601 8.253815 8.534813 8.253656 8.805343 39 H 9.001831 7.131174 6.870184 7.025392 7.144794 40 H 7.110163 4.980059 4.552590 4.566421 4.737494 41 H 4.530866 3.894655 2.722372 3.780401 3.654377 42 H 5.438144 6.153152 5.413603 6.115847 6.037409 43 H 4.437522 5.042201 4.676269 5.095360 5.453645 44 H 2.639334 1.086296 2.183238 2.663893 4.134568 45 H 3.272493 1.087352 2.157227 2.846414 4.213054 46 H 6.183507 4.174977 2.772041 2.157853 1.088361 47 H 6.752570 4.686185 3.498522 2.163478 1.088355 48 H 5.818328 4.236234 2.805397 2.165445 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715940 6.598199 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714136 3.015062 2.496367 3.708436 1.398893 22 C 5.964671 4.392390 3.763910 2.446757 2.417182 23 C 6.305755 5.195478 4.257333 1.427018 2.791368 24 C 5.521171 4.938337 3.753446 2.446555 2.417678 25 C 4.140535 3.761285 2.479084 3.709155 1.398278 26 C 3.835224 6.192010 5.722827 10.258405 6.734903 27 C 4.828149 7.187973 6.530392 10.534601 7.363236 28 C 6.071598 8.466952 7.874992 11.877494 8.739433 29 C 6.522904 8.911622 8.507896 12.899063 9.517992 30 C 5.829129 8.135019 7.910535 12.682445 9.047151 31 C 4.500064 6.781965 6.560208 11.426551 7.714734 32 H 7.059079 8.501035 7.732376 10.104226 8.038257 33 H 5.474199 7.182809 7.017721 11.440522 8.010854 34 H 2.470607 4.214448 3.203804 7.088413 3.803000 35 H 2.117625 4.259867 4.326762 9.774131 5.691203 36 H 3.478433 1.076107 2.207416 6.598727 2.934284 37 H 4.825374 2.718523 2.721963 4.570572 2.155799 38 H 6.851484 5.050292 4.634634 2.667510 3.396655 39 H 6.157528 5.876034 4.619403 2.667716 3.397220 40 H 3.756288 4.032601 2.677010 4.580308 2.144385 41 H 4.848020 7.102751 6.268854 9.801712 6.920722 42 H 7.580100 9.971383 9.579906 13.921390 10.586449 43 H 6.474545 8.684545 8.601581 13.555195 9.809009 44 H 3.044647 4.662562 4.599621 9.535505 5.744050 45 H 2.631684 3.929762 3.455131 7.854393 4.314490 46 H 2.745172 4.782475 4.140550 8.473164 5.014465 47 H 2.699099 4.526528 4.395805 9.382160 5.560852 48 H 3.427872 5.713632 5.375002 10.150589 6.475088 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421629 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015557 9.053929 8.999725 7.885255 6.674639 27 C 8.706745 9.619115 9.369613 8.139333 7.047025 28 C 10.083729 11.000602 10.733171 9.484549 8.413119 29 C 10.820427 11.834055 11.694415 10.505353 9.356627 30 C 10.279600 11.387084 11.407791 10.316701 9.085841 31 C 8.923601 10.050469 10.126588 9.085135 7.826137 32 H 8.965317 9.528990 9.243458 8.345586 7.704796 33 H 8.978234 10.028583 10.214827 9.380513 8.252756 34 H 5.149411 6.027769 5.844305 4.703576 3.518131 35 H 6.802448 8.064189 8.377854 7.511515 6.139681 36 H 2.909870 4.235158 5.267307 5.289005 4.294264 37 H 1.080596 2.125994 3.378671 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399719 3.862673 39 H 3.863039 3.400031 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136478 1.079651 41 H 8.286567 9.087273 8.705633 7.418933 6.424052 42 H 11.894991 12.899959 12.734556 11.526086 10.397072 43 H 10.990435 12.148131 12.253611 11.212486 9.951790 44 H 6.707911 7.877679 8.206716 7.445645 6.197811 45 H 5.310347 6.355910 6.568155 5.796783 4.631004 46 H 6.362828 7.338543 7.212670 6.061720 4.842015 47 H 6.749256 7.894680 8.044684 7.085017 5.784443 48 H 7.780747 8.868371 8.852782 7.736741 6.467195 26 27 28 29 30 26 C 0.000000 27 C 1.391072 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425216 1.382137 0.000000 30 C 2.437816 2.783549 2.376701 1.387990 0.000000 31 C 1.390002 2.373276 2.711019 2.385951 1.380405 32 H 5.139029 5.138066 5.713491 6.260369 6.255908 33 H 3.393457 4.306847 4.736432 4.447881 3.557569 34 H 3.181755 3.591552 4.973208 5.854979 5.614919 35 H 2.709641 3.938198 4.876654 4.949766 4.038843 36 H 7.234994 8.256651 9.528895 9.938483 9.113447 37 H 8.326192 9.154267 10.513616 11.135692 10.472664 38 H 10.034528 10.646543 12.028937 12.830326 12.335214 39 H 8.101313 8.173136 9.470045 10.584992 10.536383 40 H 5.845879 6.097981 7.446186 8.444976 8.270402 41 H 2.141694 1.078126 2.141738 3.396441 3.861580 42 H 3.896814 3.396515 2.140641 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898798 4.197547 5.176109 5.236884 4.263342 45 H 3.443766 4.433339 5.668863 6.124764 5.451777 46 H 3.360034 3.611761 4.716658 5.485269 5.324347 47 H 3.995976 4.611117 5.522664 5.913022 5.448161 48 H 2.664153 3.038916 3.795332 4.214937 3.949903 31 32 33 34 35 31 C 0.000000 32 H 5.718152 0.000000 33 H 2.931720 4.152733 0.000000 34 H 4.416221 5.387802 5.245914 0.000000 35 H 2.804194 7.004720 4.399326 3.488920 0.000000 36 H 7.763592 9.348417 8.016937 5.250813 5.199749 37 H 9.098582 9.414013 9.050745 5.696934 6.828774 38 H 10.984054 10.350206 10.832943 7.057760 8.936614 39 H 9.377566 8.349999 9.753024 4.964106 8.038103 40 H 7.067453 7.169724 7.724842 2.691324 5.585032 41 H 3.358316 5.064831 5.006088 3.154310 4.414028 42 H 3.376734 6.944012 5.221643 6.904316 5.947109 43 H 2.129375 6.934670 3.784791 6.532455 4.530395 44 H 2.971872 5.153341 2.541454 3.533680 2.451235 45 H 4.131008 4.682112 3.705323 2.395316 3.255529 46 H 4.353263 7.438464 6.391713 2.553101 3.054027 47 H 4.500964 8.579769 6.691612 3.837537 2.508622 48 H 3.199581 7.595503 5.774712 3.652764 2.478184 36 37 38 39 40 36 H 0.000000 37 H 2.263703 0.000000 38 H 4.686250 2.449370 0.000000 39 H 6.303973 4.943485 4.291450 0.000000 40 H 4.768679 4.285771 4.942300 2.466037 0.000000 41 H 8.176005 8.844870 10.138400 7.348761 5.423015 42 H 10.993686 12.213699 13.901003 11.567015 9.466497 43 H 9.610210 11.098928 13.062580 11.485924 9.182598 44 H 5.522590 6.719307 8.685079 7.983301 5.777365 45 H 4.826400 5.502876 7.206457 6.318654 4.272410 46 H 5.800093 6.802278 8.358627 6.287282 3.970757 47 H 5.429699 6.936724 8.818387 7.499599 5.132902 48 H 6.718218 8.072462 9.857078 7.990517 5.625093 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940923 2.517423 0.000000 44 H 4.657504 6.246349 4.715466 0.000000 45 H 4.478290 7.181648 6.118511 1.767101 0.000000 46 H 3.371577 6.436941 6.187926 4.651608 4.331816 47 H 4.720294 6.816471 6.074760 4.766780 4.906348 48 H 3.315869 5.104037 4.705314 4.427654 4.776921 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768904 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389122 0.0704131 0.0657429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6406567397 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6008049011 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= 0.000051 -0.000004 0.000000 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 599. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 3445 3297. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 599. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 2746 2630. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 A.U. after 4 cycles NFock= 4 Conv=0.71D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000004 0.000005588 0.000002355 2 9 0.000002883 0.000004201 0.000002037 3 9 -0.000002692 -0.000002421 -0.000001287 4 8 -0.000000609 -0.000001764 -0.000000622 5 7 0.000004117 -0.000001381 0.000000417 6 7 0.000004876 -0.000003876 -0.000000887 7 7 0.000007601 -0.000003351 -0.000000287 8 7 -0.000001480 0.000001331 0.000000031 9 7 -0.000003588 -0.000007448 -0.000003382 10 6 0.000005856 -0.000004024 -0.000001059 11 6 0.000006561 -0.000001246 0.000000047 12 6 0.000003297 0.000000672 0.000000731 13 6 -0.000000508 0.000001091 0.000000451 14 6 -0.000000635 0.000003508 0.000000902 15 6 -0.000004233 0.000003301 0.000000859 16 6 -0.000000787 0.000002969 0.000001345 17 6 -0.000000348 0.000004080 0.000001521 18 6 -0.000001199 0.000001716 0.000000625 19 6 -0.000003349 -0.000005800 -0.000002600 20 6 -0.000001710 -0.000000239 -0.000000363 21 6 -0.000000858 -0.000000036 0.000000046 22 6 -0.000001618 -0.000001810 -0.000000887 23 6 -0.000002467 -0.000004069 -0.000001806 24 6 -0.000003504 -0.000004092 -0.000002213 25 6 -0.000002737 -0.000002467 -0.000001348 26 6 0.000000369 0.000000749 0.000000373 27 6 -0.000001180 -0.000001016 -0.000000349 28 6 -0.000001559 -0.000000490 -0.000000736 29 6 0.000000151 0.000000911 0.000000443 30 6 0.000001258 0.000002735 0.000001444 31 6 0.000001319 0.000002778 0.000000837 32 1 0.000006504 -0.000006744 -0.000001726 33 1 0.000006868 0.000001187 0.000001243 34 1 -0.000001393 -0.000001092 -0.000000674 35 1 -0.000000135 0.000004683 0.000001852 36 1 0.000000147 0.000004770 0.000001916 37 1 0.000000161 0.000001506 0.000000615 38 1 -0.000000826 -0.000001714 -0.000000734 39 1 -0.000004359 -0.000005824 -0.000002818 40 1 -0.000003452 -0.000002524 -0.000001399 41 1 -0.000002313 -0.000002196 -0.000001070 42 1 -0.000000146 0.000001046 0.000000392 43 1 0.000002402 0.000004151 0.000001901 44 1 0.000004187 0.000002361 0.000001386 45 1 0.000003094 0.000000029 0.000000357 46 1 -0.000004965 0.000001740 0.000000074 47 1 -0.000004904 0.000005116 0.000001316 48 1 -0.000004093 0.000003408 0.000000729 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007601 RMS 0.000002786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000502 RMS 0.000000108 Search for a local minimum. Step number 25 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 25 DE= -5.87D-11 DEPred=-5.73D-11 R= 1.02D+00 Trust test= 1.02D+00 RLast= 2.04D-04 DXMaxT set to 1.06D-01 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00210 0.00245 0.00332 0.00356 0.00689 Eigenvalues --- 0.00854 0.01109 0.01332 0.01680 0.01763 Eigenvalues --- 0.01833 0.01876 0.01940 0.02112 0.02123 Eigenvalues --- 0.02183 0.02192 0.02228 0.02232 0.02241 Eigenvalues --- 0.02249 0.02256 0.02261 0.02274 0.02282 Eigenvalues --- 0.02298 0.02308 0.02317 0.02322 0.02555 Eigenvalues --- 0.02619 0.02647 0.03126 0.03821 0.04661 Eigenvalues --- 0.04808 0.04963 0.05377 0.05500 0.05627 Eigenvalues --- 0.05696 0.05972 0.06006 0.06566 0.06852 Eigenvalues --- 0.07499 0.08366 0.08556 0.09602 0.12743 Eigenvalues --- 0.15445 0.15672 0.15881 0.15962 0.15982 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16011 Eigenvalues --- 0.16056 0.16126 0.16320 0.16426 0.16978 Eigenvalues --- 0.19079 0.19441 0.20605 0.22035 0.22237 Eigenvalues --- 0.22770 0.23006 0.23075 0.23612 0.23983 Eigenvalues --- 0.24099 0.24571 0.24930 0.24991 0.25090 Eigenvalues --- 0.25184 0.25509 0.25805 0.26139 0.26332 Eigenvalues --- 0.29335 0.30020 0.30785 0.31038 0.32573 Eigenvalues --- 0.33509 0.34250 0.34672 0.34948 0.35025 Eigenvalues --- 0.35095 0.35159 0.35346 0.35837 0.35949 Eigenvalues --- 0.35970 0.35995 0.36027 0.36049 0.36205 Eigenvalues --- 0.36395 0.36468 0.36593 0.36922 0.38431 Eigenvalues --- 0.38942 0.40333 0.41280 0.42223 0.42927 Eigenvalues --- 0.43348 0.44109 0.46111 0.46260 0.46819 Eigenvalues --- 0.47257 0.47576 0.47845 0.47980 0.48409 Eigenvalues --- 0.48875 0.49576 0.50158 0.52572 0.53089 Eigenvalues --- 0.53435 0.54023 0.54518 0.55967 0.60149 Eigenvalues --- 0.64467 0.67169 1.28568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-1.26250160D-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= 2.09516470D-03 Quartic linear search produced a step of -0.19596. Iteration 1 RMS(Cart)= 0.00001209 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27145 0.00000 0.00000 0.00000 0.00000 3.27146 R2 3.23498 0.00000 0.00000 -0.00000 -0.00000 3.23498 R3 2.56207 -0.00000 -0.00000 -0.00000 -0.00000 2.56207 R4 2.53989 0.00000 -0.00000 0.00000 0.00000 2.53989 R5 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R6 1.83792 -0.00000 0.00000 -0.00000 -0.00000 1.83792 R7 2.54863 0.00000 0.00000 0.00000 0.00000 2.54863 R8 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R9 2.72579 -0.00000 -0.00000 -0.00000 -0.00000 2.72579 R10 2.49241 0.00000 0.00000 0.00000 0.00000 2.49241 R11 2.56234 -0.00000 -0.00000 -0.00000 -0.00000 2.56234 R12 2.49187 -0.00000 -0.00000 0.00000 0.00000 2.49187 R13 2.45953 -0.00000 -0.00000 -0.00000 -0.00000 2.45953 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19096 -0.00000 0.00000 -0.00000 -0.00000 2.19096 R16 2.03606 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0.00000 2.64236 R35 2.60987 -0.00000 -0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R37 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64087 0.00000 0.00000 0.00000 0.00000 2.64087 R40 2.61221 -0.00000 -0.00000 -0.00000 -0.00000 2.61221 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 0.00000 -0.00000 0.00000 -0.00000 2.04024 R43 2.62874 -0.00000 -0.00000 -0.00000 -0.00000 2.62874 R44 2.62672 0.00000 0.00000 0.00000 0.00000 2.62672 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 -0.00000 -0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 -0.00000 -0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 -0.00000 -0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85433 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-0.00453 D118 3.13423 0.00000 0.00000 0.00000 0.00000 3.13423 D119 3.14144 -0.00000 -0.00000 -0.00000 -0.00000 3.14144 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12265 0.00000 -0.00000 0.00000 0.00000 3.12265 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 0.00000 -0.00000 0.00000 0.00000 -0.01617 D124 -3.13695 0.00000 0.00000 -0.00000 0.00000 -3.13695 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.538840D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902566 8.103149 6.706894 2 9 0 -1.698134 11.030774 3.033317 3 9 0 2.321051 9.169911 -0.074335 4 8 0 1.177344 8.315342 4.492189 5 7 0 1.079673 11.286620 4.980815 6 7 0 2.365396 11.070314 5.325862 7 7 0 2.158760 13.024924 4.211947 8 7 0 -0.480470 7.326292 6.511773 9 7 0 3.576954 4.014954 12.028672 10 6 0 2.968346 12.140026 4.844469 11 6 0 0.977431 12.448243 4.315448 12 6 0 0.046914 10.313784 5.240813 13 6 0 0.063492 9.133609 4.239444 14 6 0 -1.258091 8.319206 4.395841 15 6 0 -1.262407 7.089522 3.487064 16 6 0 -1.427847 7.895337 5.824285 17 6 0 -2.170515 7.374860 8.072261 18 6 0 -0.877184 7.027855 7.795473 19 6 0 2.820678 4.525126 11.313131 20 6 0 0.069113 6.385340 8.712505 21 6 0 -0.209297 6.270906 10.078629 22 6 0 0.686420 5.659987 10.934118 23 6 0 1.889786 5.153204 10.432599 24 6 0 2.181288 5.264718 9.070406 25 6 0 1.275647 5.875378 8.223223 26 6 0 0.192689 9.629688 2.811838 27 6 0 1.221293 9.171728 1.994937 28 6 0 1.317610 9.628081 0.693557 29 6 0 0.423886 10.533467 0.153339 30 6 0 -0.604497 11.000355 0.960160 31 6 0 -0.698082 10.542386 2.259014 32 1 0 4.029013 12.289396 4.960846 33 1 0 0.037745 12.824089 3.946418 34 1 0 0.992101 7.854245 5.328246 35 1 0 -2.085125 8.974995 4.125268 36 1 0 -2.727352 7.232213 8.981982 37 1 0 -1.127441 6.672830 10.482556 38 1 0 0.464599 5.578194 11.988077 39 1 0 3.110546 4.872072 8.684003 40 1 0 1.494797 5.956489 7.169165 41 1 0 1.937710 8.464923 2.381628 42 1 0 0.534349 10.864926 -0.868191 43 1 0 -1.329095 11.713533 0.596343 44 1 0 -0.907556 10.831506 5.209360 45 1 0 0.199096 9.920996 6.243256 46 1 0 -0.411936 6.452179 3.721631 47 1 0 -2.177896 6.517989 3.627586 48 1 0 -1.197591 7.387349 2.442091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849414 0.000000 3 F 8.626078 5.410560 0.000000 4 O 4.647108 4.215477 4.784505 0.000000 5 N 5.382571 3.402119 5.619254 3.012771 0.000000 6 N 6.201834 4.665790 5.725000 3.113896 1.348676 7 N 7.487700 4.499048 5.767120 4.818908 2.185701 8 N 2.551103 5.225470 7.390823 2.793794 4.523502 9 N 9.328389 12.568400 13.214902 9.002780 10.430044 10 C 7.364280 5.127060 5.782319 4.237924 2.077012 11 C 6.297081 3.288118 5.641185 4.141506 1.342585 12 C 3.966829 2.903843 5.893297 2.414970 1.442428 13 C 3.993452 2.856099 4.868940 1.405029 2.493534 14 C 2.844634 3.066384 5.789338 2.437343 3.822680 15 C 3.752981 3.991142 5.463768 2.909518 5.033116 16 C 1.731179 4.206367 7.104399 2.955994 4.301150 17 C 1.711879 6.243382 9.474355 4.990951 5.951692 18 C 2.538391 6.274985 8.760764 4.097608 5.467053 19 C 8.171609 11.458553 12.308454 7.974431 9.425876 20 C 3.975452 7.546946 9.488605 4.771180 6.242539 21 C 4.688220 8.631883 10.857696 6.108257 7.266811 22 C 6.059644 9.846528 11.669517 6.985011 8.200943 23 C 6.749051 10.107837 11.256802 6.767213 8.246031 24 C 6.283983 9.205637 9.944665 5.592342 7.362174 25 C 4.971889 7.896620 8.988676 4.459115 6.311351 26 C 5.204074 2.363748 3.615427 2.349601 2.869952 27 C 6.352214 3.613494 2.343365 2.640378 3.661733 28 C 7.503034 4.066538 1.344051 4.021512 4.603036 29 C 7.740854 3.611725 2.347415 4.930862 4.929688 30 C 6.833731 2.344130 3.602712 4.781159 4.368529 31 C 5.531118 1.355791 4.055043 3.669334 3.335040 32 H 8.283727 6.172496 6.164526 4.913732 3.115215 33 H 6.209101 2.657632 5.893468 4.682452 2.125889 34 H 4.138968 4.753356 5.717077 0.972583 3.451025 35 H 2.844841 2.359734 6.090077 3.348653 4.011424 36 H 2.442387 7.132670 10.547887 6.047980 6.851350 37 H 4.410499 8.649192 11.383121 6.625283 7.511828 38 H 6.753080 10.704942 12.721975 8.011762 9.059038 39 H 7.106781 9.642783 9.787911 5.758879 7.680135 40 H 4.915145 7.283434 7.967249 3.582062 5.776807 41 H 6.501313 4.497515 2.583740 2.248332 3.931154 42 H 8.764800 4.498138 2.587584 5.970552 5.889488 43 H 7.269767 2.557575 4.499266 5.745220 5.020758 44 H 3.696837 2.323765 6.411103 3.345478 2.051449 45 H 3.624891 3.890346 6.706622 2.569305 2.057693 46 H 4.223830 4.805373 5.409680 2.567283 5.213661 47 H 3.538363 4.576959 6.401362 3.903287 5.931511 48 H 4.648425 3.724867 4.678758 3.271756 5.180286 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850055 6.687984 0.000000 9 N 9.806816 12.012161 7.606828 0.000000 10 C 1.318929 1.355934 6.151932 10.862779 0.000000 11 C 2.201379 1.318640 5.760529 11.720568 2.082932 12 C 2.440272 3.587302 3.289161 9.910170 3.467999 13 C 3.198421 4.419642 2.953941 9.960779 4.224072 14 C 4.643619 5.818288 2.463278 10.008215 5.715130 15 C 5.691119 6.889037 3.133105 10.287441 6.726768 16 C 4.971679 6.463439 1.301527 8.865654 6.189017 17 C 6.463248 8.097399 2.300812 7.744389 7.715786 18 C 5.740625 7.617312 1.376348 6.843749 7.044915 19 C 8.882239 11.095563 6.465072 1.159408 9.992603 20 C 6.220229 8.288892 2.455740 5.377791 7.515563 21 C 7.228565 9.254319 3.729590 4.819511 8.481770 22 C 7.971395 10.079567 4.867787 3.501338 9.180519 23 C 7.830527 10.036575 5.070829 2.586426 9.011447 24 C 6.910894 9.155650 4.228670 3.501590 8.108506 25 C 6.047281 8.245376 2.849239 4.820646 7.316217 26 C 3.621653 4.165737 4.410021 11.310548 4.258833 27 C 4.001083 4.543247 5.167537 11.524639 4.470214 28 C 4.963481 4.962373 6.510219 12.848994 5.124926 29 C 5.550916 5.068476 7.178684 13.908860 5.573330 30 C 5.280579 4.723197 6.658417 13.740172 5.399251 31 C 4.366825 4.258930 5.336344 12.503180 4.762323 32 H 2.094521 2.144691 6.882820 10.891506 1.077437 33 H 3.224369 2.146985 6.088954 12.467947 3.140519 34 H 3.497005 5.416930 1.961615 8.143545 4.744207 35 H 5.063489 5.866856 3.314897 10.914437 6.006017 36 H 7.350803 8.954487 3.340548 7.705670 8.581761 37 H 7.624255 9.511506 4.075868 5.620152 8.857411 38 H 8.840901 10.899182 5.825712 3.483119 10.017861 39 H 7.088763 9.347416 4.861808 3.484106 8.221034 40 H 5.505172 7.690823 2.492029 5.632028 6.768434 41 H 3.954680 4.918591 4.919570 10.749642 4.542486 42 H 6.462292 5.754311 8.247160 14.916723 6.339141 43 H 6.035838 5.192058 7.413525 14.629955 6.057761 44 H 3.283720 3.899771 3.763669 10.633871 4.107066 45 H 2.618282 4.195339 2.695625 8.930974 3.814374 46 H 5.622659 7.074592 2.924665 9.531959 6.711086 47 H 6.652015 7.841445 3.442838 10.486264 7.718284 48 H 5.880072 6.795567 4.132832 11.228173 6.761242 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439165 1.547847 0.000000 14 C 4.696059 2.528905 1.560223 0.000000 15 C 5.866769 3.896899 2.549975 1.529057 0.000000 16 C 5.365715 2.892100 2.503823 1.499645 2.477763 17 C 7.054249 4.644499 4.772261 3.903892 4.682959 18 C 6.703042 4.263516 4.238445 3.656525 4.326035 19 C 10.730373 8.836027 8.881286 8.881459 9.192118 20 C 7.544399 5.242692 5.249885 4.912728 5.438203 21 C 8.531241 6.309910 6.508884 6.131034 6.725169 22 C 9.485352 7.381092 7.567877 7.321314 7.829439 23 C 9.563970 7.548669 7.585127 7.508339 7.869314 24 C 8.698386 6.686883 6.541527 6.558261 6.809012 25 C 7.652594 5.486711 5.287333 5.200094 5.508817 26 C 3.289515 2.527678 1.516853 2.516186 3.004277 27 C 4.022410 3.635817 2.525820 3.555064 3.568024 28 C 4.602947 4.770995 3.793497 4.696200 4.572138 29 C 4.614751 5.106150 4.334252 5.072556 5.081148 30 C 3.982063 4.384029 3.832056 4.406773 4.702415 31 C 3.266274 3.081948 2.546910 3.134034 3.707943 32 H 3.123128 4.454047 5.119060 6.635896 7.563719 33 H 1.077244 2.824389 3.702185 4.709049 5.898022 34 H 4.704337 2.636352 1.919525 2.479704 3.009578 35 H 4.634530 2.753614 2.157487 1.089612 2.153875 36 H 7.918897 5.584709 5.822009 4.936899 5.688633 37 H 8.707417 6.489339 6.815439 6.306800 7.009190 38 H 10.311635 8.253839 8.534822 8.253658 8.805333 39 H 9.001823 7.131173 6.870178 7.025387 7.144786 40 H 7.110150 4.980053 4.552581 4.566416 4.737489 41 H 4.530853 3.894654 2.722372 3.780401 3.654376 42 H 5.438136 6.153152 5.413603 6.115846 6.037405 43 H 4.437521 5.042202 4.676269 5.095359 5.453641 44 H 2.639336 1.086296 2.183238 2.663896 4.134570 45 H 3.272495 1.087352 2.157227 2.846413 4.213054 46 H 6.183505 4.174979 2.772044 2.157853 1.088361 47 H 6.752566 4.686186 3.498522 2.163478 1.088355 48 H 5.818319 4.236232 2.805393 2.165446 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715939 6.598199 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714136 3.015063 2.496367 3.708436 1.398893 22 C 5.964672 4.392390 3.763910 2.446757 2.417182 23 C 6.305754 5.195479 4.257333 1.427017 2.791368 24 C 5.521169 4.938338 3.753446 2.446555 2.417678 25 C 4.140533 3.761286 2.479084 3.709155 1.398278 26 C 3.835224 6.192014 5.722829 10.258404 6.734904 27 C 4.828149 7.187974 6.530391 10.534595 7.363233 28 C 6.071598 8.466953 7.874992 11.877488 8.739430 29 C 6.522904 8.911625 8.507897 12.899060 9.517991 30 C 5.829130 8.135024 7.910538 12.682446 9.047153 31 C 4.500065 6.781971 6.560212 11.426554 7.714737 32 H 7.059079 8.501042 7.732379 10.104231 8.038261 33 H 5.474207 7.182834 7.017738 11.440541 8.010872 34 H 2.470605 4.214448 3.203803 7.088412 3.802999 35 H 2.117625 4.259869 4.326763 9.774130 5.691204 36 H 3.478433 1.076107 2.207416 6.598728 2.934284 37 H 4.825376 2.718524 2.721964 4.570572 2.155799 38 H 6.851484 5.050292 4.634634 2.667511 3.396655 39 H 6.157526 5.876035 4.619403 2.667716 3.397220 40 H 3.756286 4.032602 2.677010 4.580308 2.144386 41 H 4.848019 7.102750 6.268852 9.801703 6.920717 42 H 7.580099 9.971386 9.579906 13.921386 10.586448 43 H 6.474546 8.684551 8.601585 13.555197 9.809012 44 H 3.044655 4.662582 4.599637 9.535522 5.744067 45 H 2.631686 3.929774 3.455144 7.854409 4.314505 46 H 2.745166 4.782461 4.140537 8.473146 5.014450 47 H 2.699101 4.526524 4.395803 9.382156 5.560849 48 H 3.427872 5.713629 5.374997 10.150575 6.475080 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421629 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015563 9.053934 8.999724 7.885249 6.674633 27 C 8.706747 9.619115 9.369609 8.139323 7.047016 28 C 10.083731 11.000602 10.733166 9.484539 8.413109 29 C 10.820431 11.834058 11.694413 10.505345 9.356619 30 C 10.279609 11.387091 11.407792 10.316696 9.085836 31 C 8.923611 10.050477 10.126591 9.085131 7.826133 32 H 8.965333 9.529006 9.243463 8.345578 7.704787 33 H 8.978266 10.028614 10.214846 9.380518 8.252760 34 H 5.149413 6.027770 5.844303 4.703571 3.518125 35 H 6.802451 8.064192 8.377854 7.511513 6.139679 36 H 2.909870 4.235158 5.267308 5.289007 4.294265 37 H 1.080595 2.125994 3.378670 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399719 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286566 9.087270 8.705625 7.418921 6.424041 42 H 11.894995 12.899962 12.734553 11.526077 10.397063 43 H 10.990445 12.148140 12.253614 11.212482 9.951786 44 H 6.707937 7.877704 8.206733 7.445654 6.197818 45 H 5.310370 6.355932 6.568171 5.796791 4.631010 46 H 6.362810 7.338524 7.212653 6.061705 4.842001 47 H 6.749251 7.894674 8.044680 7.085016 5.784444 48 H 7.780738 8.868360 8.852769 7.736727 6.467183 26 27 28 29 30 26 C 0.000000 27 C 1.391072 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425216 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390002 2.373276 2.711019 2.385951 1.380405 32 H 5.139033 5.138070 5.713498 6.260380 6.255920 33 H 3.393446 4.306832 4.736415 4.447865 3.557558 34 H 3.181755 3.591551 4.973207 5.854978 5.614918 35 H 2.709642 3.938199 4.876655 4.949767 4.038843 36 H 7.234998 8.256653 9.528897 9.938487 9.113454 37 H 8.326203 9.154273 10.513623 11.135702 10.472677 38 H 10.034535 10.646546 12.028940 12.830332 12.335225 39 H 8.101303 8.173122 9.470030 10.584979 10.536373 40 H 5.845868 6.097967 7.446172 8.444963 8.270391 41 H 2.141694 1.078126 2.141738 3.396441 3.861580 42 H 3.896814 3.396515 2.140641 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898796 4.197544 5.176106 5.236881 4.263339 45 H 3.443766 4.433340 5.668865 6.124765 5.451778 46 H 3.360038 3.611766 4.716663 5.485273 5.324350 47 H 3.995971 4.611113 5.522658 5.913013 5.448151 48 H 2.664147 3.038908 3.795324 4.214930 3.949898 31 32 33 34 35 31 C 0.000000 32 H 5.718161 0.000000 33 H 2.931713 4.152732 0.000000 34 H 4.416221 5.387799 5.245912 0.000000 35 H 2.804194 7.004722 4.399329 3.488919 0.000000 36 H 7.763600 9.348428 8.016966 5.250813 5.199752 37 H 9.098596 9.414038 9.050787 5.696938 6.828780 38 H 10.984066 10.350230 10.832982 7.057763 8.936617 39 H 9.377558 8.349980 9.753020 4.964098 8.038099 40 H 7.067443 7.169702 7.724832 2.691313 5.585028 41 H 3.358316 5.064831 5.006073 3.154308 4.414029 42 H 3.376734 6.944024 5.221627 6.904315 5.947110 43 H 2.129375 6.934683 3.784783 6.532454 4.530395 44 H 2.971870 5.153341 2.541458 3.533682 2.451236 45 H 4.131009 4.682110 3.705327 2.395320 3.255527 46 H 4.353266 7.438466 6.391712 2.553100 3.054028 47 H 4.500957 8.579769 6.691608 3.837539 2.508619 48 H 3.199576 7.595498 5.774703 3.652757 2.478189 36 37 38 39 40 36 H 0.000000 37 H 2.263702 0.000000 38 H 4.686250 2.449370 0.000000 39 H 6.303975 4.943485 4.291451 0.000000 40 H 4.768681 4.285771 4.942301 2.466037 0.000000 41 H 8.176004 8.844873 10.138399 7.348745 5.422999 42 H 10.993690 12.213708 13.901009 11.567001 9.466483 43 H 9.610218 11.098944 13.062593 11.485915 9.182587 44 H 5.522612 6.719340 8.685108 7.983304 5.777363 45 H 4.826414 5.502903 7.206483 6.318656 4.272407 46 H 5.800078 6.802260 8.358607 6.287269 3.970747 47 H 5.429693 6.936716 8.818379 7.499600 5.132907 48 H 6.718215 8.072455 9.857067 7.990502 5.625082 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657502 6.246346 4.715463 0.000000 45 H 4.478291 7.181649 6.118511 1.767101 0.000000 46 H 3.371584 6.436945 6.187928 4.651611 4.331817 47 H 4.720294 6.816462 6.074749 4.766781 4.906350 48 H 3.315861 5.104031 4.705311 4.427654 4.776919 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389120 0.0704131 0.0657428 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6403043870 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6004525507 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= -0.000016 -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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3085. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2824 1453. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3085. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2366 626. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000047 0.000005684 0.000002202 2 9 0.000002905 0.000004280 0.000001996 3 9 -0.000002723 -0.000002394 -0.000001268 4 8 -0.000000927 -0.000001438 -0.000000479 5 7 0.000004747 -0.000001130 0.000000238 6 7 0.000004583 -0.000003755 -0.000000765 7 7 0.000007209 -0.000002916 -0.000000126 8 7 -0.000001547 0.000001325 0.000000194 9 7 -0.000003642 -0.000007396 -0.000003326 10 6 0.000006144 -0.000004792 -0.000001164 11 6 0.000006323 -0.000001240 0.000000199 12 6 0.000003323 0.000000676 0.000000563 13 6 -0.000000116 0.000000862 0.000000254 14 6 -0.000000836 0.000003439 0.000001070 15 6 -0.000004116 0.000003273 0.000000852 16 6 -0.000000936 0.000002942 0.000001176 17 6 -0.000000257 0.000004021 0.000001490 18 6 -0.000001063 0.000001626 0.000000542 19 6 -0.000003127 -0.000005963 -0.000002561 20 6 -0.000001651 -0.000000220 -0.000000288 21 6 -0.000000861 -0.000000059 -0.000000126 22 6 -0.000001514 -0.000001796 -0.000000873 23 6 -0.000002651 -0.000003969 -0.000001846 24 6 -0.000003481 -0.000004175 -0.000002195 25 6 -0.000002844 -0.000002366 -0.000001291 26 6 0.000000265 0.000000862 0.000000242 27 6 -0.000001323 -0.000000871 -0.000000350 28 6 -0.000001343 -0.000000686 -0.000000561 29 6 0.000000016 0.000001010 0.000000382 30 6 0.000001256 0.000002772 0.000001372 31 6 0.000001447 0.000002582 0.000001060 32 1 0.000006597 -0.000006678 -0.000001740 33 1 0.000006886 0.000001019 0.000001247 34 1 -0.000001312 -0.000001135 -0.000000670 35 1 -0.000000112 0.000004694 0.000001833 36 1 0.000000136 0.000004824 0.000001922 37 1 0.000000159 0.000001558 0.000000617 38 1 -0.000000780 -0.000001703 -0.000000728 39 1 -0.000004393 -0.000005839 -0.000002779 40 1 -0.000003501 -0.000002542 -0.000001371 41 1 -0.000002315 -0.000002209 -0.000001138 42 1 -0.000000147 0.000001066 0.000000362 43 1 0.000002418 0.000004158 0.000001885 44 1 0.000004081 0.000002289 0.000001421 45 1 0.000003114 0.000000030 0.000000359 46 1 -0.000005023 0.000001771 0.000000038 47 1 -0.000004946 0.000005052 0.000001330 48 1 -0.000004169 0.000003456 0.000000798 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007396 RMS 0.000002784 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 0.000000052 Search for a local minimum. Step number 26 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 26 DE= 2.14D-11 DEPred=-1.54D-11 R=-1.39D+00 Trust test=-1.39D+00 RLast= 4.15D-05 DXMaxT set to 5.30D-02 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 ITU= -1 1 1 -1 0 0 Eigenvalues --- 0.00197 0.00244 0.00304 0.00347 0.00691 Eigenvalues --- 0.00845 0.01114 0.01330 0.01684 0.01764 Eigenvalues --- 0.01836 0.01889 0.01942 0.02114 0.02123 Eigenvalues --- 0.02183 0.02192 0.02228 0.02233 0.02242 Eigenvalues --- 0.02249 0.02256 0.02261 0.02273 0.02282 Eigenvalues --- 0.02297 0.02308 0.02316 0.02321 0.02558 Eigenvalues --- 0.02617 0.02670 0.03114 0.03840 0.04660 Eigenvalues --- 0.04814 0.04976 0.05415 0.05481 0.05618 Eigenvalues --- 0.05697 0.05966 0.06033 0.06583 0.07046 Eigenvalues --- 0.07485 0.08318 0.08578 0.09614 0.12749 Eigenvalues --- 0.15518 0.15678 0.15879 0.15950 0.15981 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16011 Eigenvalues --- 0.16058 0.16127 0.16219 0.16352 0.16983 Eigenvalues --- 0.19088 0.19392 0.20591 0.22041 0.22278 Eigenvalues --- 0.22768 0.23038 0.23048 0.23610 0.23988 Eigenvalues --- 0.24145 0.24585 0.24935 0.24992 0.25089 Eigenvalues --- 0.25206 0.25476 0.25796 0.26163 0.26372 Eigenvalues --- 0.29391 0.30004 0.30593 0.31064 0.32634 Eigenvalues --- 0.33555 0.34328 0.34698 0.34953 0.35023 Eigenvalues --- 0.35090 0.35167 0.35348 0.35838 0.35949 Eigenvalues --- 0.35971 0.35994 0.36026 0.36052 0.36209 Eigenvalues --- 0.36401 0.36469 0.36592 0.36977 0.38484 Eigenvalues --- 0.38995 0.40252 0.41317 0.42231 0.42925 Eigenvalues --- 0.43311 0.43993 0.46108 0.46271 0.46813 Eigenvalues --- 0.47238 0.47571 0.47756 0.47905 0.48385 Eigenvalues --- 0.48861 0.49438 0.50142 0.52624 0.52863 Eigenvalues --- 0.53463 0.53967 0.54527 0.55966 0.60193 Eigenvalues --- 0.64268 0.67292 1.28608 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-4.61086080D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96737428D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002196 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 0.00000 0.00000 0.00000 0.00000 3.27146 R2 3.23498 0.00000 0.00000 0.00000 0.00000 3.23498 R3 2.56207 -0.00000 0.00000 0.00000 0.00000 2.56207 R4 2.53989 0.00000 0.00000 -0.00000 -0.00000 2.53989 R5 2.65512 0.00000 0.00000 -0.00000 -0.00000 2.65512 R6 1.83792 -0.00000 0.00000 -0.00000 -0.00000 1.83791 R7 2.54863 -0.00000 0.00000 -0.00000 -0.00000 2.54863 R8 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R9 2.72579 -0.00000 0.00000 -0.00000 -0.00000 2.72579 R10 2.49241 -0.00000 0.00000 -0.00000 -0.00000 2.49241 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49187 -0.00000 0.00000 -0.00000 -0.00000 2.49187 R13 2.45953 -0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60092 0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19096 -0.00000 0.00000 -0.00000 -0.00000 2.19096 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92501 -0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05480 -0.00000 0.00000 -0.00000 -0.00000 2.05480 R21 2.94839 -0.00000 0.00000 0.00000 0.00000 2.94839 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05907 -0.00000 0.00000 -0.00000 -0.00000 2.05907 R26 2.05670 -0.00000 0.00000 -0.00000 -0.00000 2.05670 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58397 -0.00000 0.00000 -0.00000 -0.00000 2.58397 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69667 0.00000 0.00000 0.00000 0.00000 2.69667 R33 2.64352 0.00000 0.00000 -0.00000 -0.00000 2.64352 R34 2.64236 0.00000 0.00000 0.00000 0.00000 2.64236 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64087 0.00000 0.00000 0.00000 0.00000 2.64087 R40 2.61221 -0.00000 0.00000 -0.00000 -0.00000 2.61221 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62874 -0.00000 0.00000 -0.00000 -0.00000 2.62874 R44 2.62672 0.00000 0.00000 -0.00000 -0.00000 2.62672 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 -0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 -0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85433 -0.00000 0.00000 0.00000 0.00000 1.85433 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12737 -0.00000 0.00000 0.00000 0.00000 2.12737 A5 2.23743 -0.00000 0.00000 -0.00000 -0.00000 2.23743 A6 1.78478 -0.00000 0.00000 -0.00000 -0.00000 1.78478 A7 1.78531 -0.00000 0.00000 0.00000 0.00000 1.78531 A8 1.95806 0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01154 0.00000 0.00000 0.00000 0.00000 2.01154 A10 2.12122 -0.00000 0.00000 -0.00000 -0.00000 2.12122 A11 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13894 0.00000 0.00000 0.00000 0.00000 2.13894 A14 2.21680 -0.00000 0.00000 -0.00000 -0.00000 2.21680 A15 1.97138 0.00000 0.00000 0.00000 0.00000 1.97138 A16 1.87805 -0.00000 0.00000 0.00000 0.00000 1.87805 A17 1.88557 -0.00000 0.00000 0.00000 0.00000 1.88557 A18 1.93271 -0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.89600 -0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89846 0.00000 0.00000 -0.00000 -0.00000 1.89845 A21 1.91363 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0.00000 0.00000 -1.02137 D48 0.08540 0.00000 0.00000 -0.00000 -0.00000 0.08540 D49 -3.06286 0.00000 0.00000 0.00000 0.00000 -3.06286 D50 2.17394 -0.00000 0.00000 -0.00000 -0.00000 2.17393 D51 -0.97433 0.00000 0.00000 0.00000 0.00000 -0.97433 D52 -2.00625 -0.00000 0.00000 -0.00000 -0.00000 -2.00625 D53 1.12867 -0.00000 0.00000 0.00000 0.00000 1.12867 D54 1.02058 -0.00000 0.00000 0.00000 0.00000 1.02058 D55 3.11468 -0.00000 0.00000 0.00000 0.00000 3.11468 D56 -1.07335 0.00000 0.00000 0.00000 0.00000 -1.07335 D57 -1.10460 -0.00000 0.00000 0.00000 0.00000 -1.10460 D58 0.98950 -0.00000 0.00000 0.00000 0.00000 0.98950 D59 3.08465 0.00000 0.00000 0.00000 0.00000 3.08466 D60 3.09656 0.00000 0.00000 0.00000 0.00000 3.09657 D61 -1.09253 0.00000 0.00000 0.00000 0.00000 -1.09252 D62 1.00263 0.00000 0.00000 0.00000 0.00000 1.00264 D63 2.29993 -0.00000 0.00000 -0.00001 -0.00001 2.29992 D64 -0.85171 -0.00000 0.00000 -0.00000 -0.00000 -0.85172 D65 -1.84302 -0.00000 0.00000 -0.00001 -0.00001 -1.84303 D66 1.28852 0.00000 0.00000 -0.00000 -0.00000 1.28852 D67 0.24778 -0.00000 0.00000 -0.00001 -0.00001 0.24777 D68 -2.90386 0.00000 0.00000 -0.00000 -0.00000 -2.90386 D69 -0.01003 0.00000 0.00000 -0.00000 -0.00000 -0.01003 D70 3.13960 -0.00000 0.00000 -0.00000 -0.00000 3.13960 D71 3.11465 0.00000 0.00000 -0.00000 -0.00000 3.11465 D72 -0.01890 -0.00000 0.00000 -0.00000 -0.00000 -0.01891 D73 2.95007 -0.00000 0.00000 -0.00002 -0.00002 2.95005 D74 -0.19036 -0.00000 0.00000 -0.00002 -0.00002 -0.19039 D75 -0.19996 -0.00000 0.00000 -0.00002 -0.00002 -0.19999 D76 2.94279 -0.00000 0.00000 -0.00002 -0.00002 2.94277 D77 3.13782 0.00000 0.00000 0.00000 0.00000 3.13782 D78 -0.01750 0.00000 0.00000 -0.00000 -0.00000 -0.01750 D79 -0.00492 0.00000 0.00000 -0.00000 -0.00000 -0.00492 D80 3.12295 -0.00000 0.00000 -0.00000 -0.00000 3.12294 D81 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D82 -0.00585 -0.00000 0.00000 -0.00000 -0.00000 -0.00585 D83 0.00219 0.00000 0.00000 0.00000 0.00000 0.00220 D84 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0.00000 0.00000 -0.00917 D103 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D104 3.13876 -0.00000 0.00000 -0.00000 -0.00000 3.13875 D105 0.02865 -0.00000 0.00000 -0.00000 -0.00000 0.02865 D106 -3.13394 -0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11940 0.00000 0.00000 0.00000 0.00000 -3.11940 D108 0.00120 -0.00000 0.00000 -0.00000 -0.00000 0.00120 D109 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D110 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D111 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D112 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D113 -3.13827 -0.00000 0.00000 -0.00000 -0.00000 -3.13827 D114 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D115 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D116 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D117 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D118 3.13423 0.00000 0.00000 -0.00000 -0.00000 3.13423 D119 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12265 -0.00000 0.00000 -0.00000 -0.00000 3.12265 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-9.655073D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902562 8.103154 6.706890 2 9 0 -1.698134 11.030769 3.033321 3 9 0 2.321058 9.169930 -0.074335 4 8 0 1.177345 8.315334 4.492183 5 7 0 1.079667 11.286613 4.980821 6 7 0 2.365392 11.070309 5.325859 7 7 0 2.158742 13.024929 4.211965 8 7 0 -0.480473 7.326279 6.511764 9 7 0 3.576953 4.014965 12.028677 10 6 0 2.968336 12.140027 4.844471 11 6 0 0.977416 12.448241 4.315465 12 6 0 0.046913 10.313771 5.240815 13 6 0 0.063493 9.133601 4.239440 14 6 0 -1.258090 8.319195 4.395833 15 6 0 -1.262401 7.089512 3.487056 16 6 0 -1.427847 7.895327 5.824277 17 6 0 -2.170511 7.374868 8.072259 18 6 0 -0.877184 7.027853 7.795467 19 6 0 2.820677 4.525134 11.313134 20 6 0 0.069113 6.385339 8.712502 21 6 0 -0.209281 6.270943 10.078632 22 6 0 0.686436 5.660027 10.934123 23 6 0 1.889785 5.153209 10.432600 24 6 0 2.181271 5.264686 9.070400 25 6 0 1.275631 5.875344 8.223215 26 6 0 0.192691 9.629687 2.811837 27 6 0 1.221297 9.171734 1.994935 28 6 0 1.317615 9.628094 0.693558 29 6 0 0.423891 10.533483 0.153343 30 6 0 -0.604494 11.000364 0.960166 31 6 0 -0.698081 10.542387 2.259017 32 1 0 4.029003 12.289400 4.960845 33 1 0 0.037727 12.824089 3.946445 34 1 0 0.992102 7.854234 5.328239 35 1 0 -2.085124 8.974983 4.125258 36 1 0 -2.727345 7.232230 8.981983 37 1 0 -1.127411 6.672895 10.482561 38 1 0 0.464628 5.578263 11.988088 39 1 0 3.110516 4.872012 8.683994 40 1 0 1.494768 5.956426 7.169152 41 1 0 1.937714 8.464927 2.381623 42 1 0 0.534356 10.864948 -0.868184 43 1 0 -1.329092 11.713544 0.596352 44 1 0 -0.907560 10.831489 5.209368 45 1 0 0.199098 9.920978 6.243256 46 1 0 -0.411931 6.452168 3.721627 47 1 0 -2.177891 6.517980 3.627573 48 1 0 -1.197580 7.387339 2.442083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849401 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647106 4.215477 4.784507 0.000000 5 N 5.382553 3.402115 5.619253 3.012773 0.000000 6 N 6.201822 4.665783 5.724990 3.113897 1.348676 7 N 7.487679 4.499041 5.767125 4.818915 2.185701 8 N 2.551103 5.225468 7.390828 2.793796 4.523502 9 N 9.328388 12.568392 13.214910 9.002779 10.430033 10 C 7.364265 5.127051 5.782310 4.237927 2.077012 11 C 6.297058 3.288113 5.641192 4.141512 1.342585 12 C 3.966813 2.903843 5.893296 2.414969 1.442428 13 C 3.993447 2.856099 4.868940 1.405029 2.493535 14 C 2.844635 3.066384 5.789340 2.437343 3.822680 15 C 3.752989 3.991147 5.463775 2.909516 5.033117 16 C 1.731179 4.206363 7.104403 2.955995 4.301147 17 C 1.711879 6.243369 9.474358 4.990948 5.951672 18 C 2.538391 6.274977 8.760767 4.097607 5.467041 19 C 8.171608 11.458545 12.308461 7.974430 9.425864 20 C 3.975452 7.546938 9.488610 4.771179 6.242527 21 C 4.688219 8.631862 10.857693 6.108247 7.266774 22 C 6.059643 9.846508 11.669515 6.985001 8.200909 23 C 6.749050 10.107829 11.256808 6.767212 8.246019 24 C 6.283983 9.205641 9.944680 5.592351 7.362187 25 C 4.971889 7.896625 8.988691 4.459127 6.311367 26 C 5.204069 2.363748 3.615427 2.349602 2.869951 27 C 6.352212 3.613493 2.343365 2.640379 3.661733 28 C 7.503033 4.066538 1.344051 4.021513 4.603034 29 C 7.740850 3.611724 2.347415 4.930863 4.929684 30 C 6.833724 2.344130 3.602712 4.781159 4.368524 31 C 5.531110 1.355791 4.055043 3.669335 3.335037 32 H 8.283715 6.172487 6.164512 4.913735 3.115215 33 H 6.209073 2.657631 5.893484 4.682460 2.125889 34 H 4.138968 4.753356 5.717079 0.972583 3.451027 35 H 2.844840 2.359734 6.090076 3.348652 4.011423 36 H 2.442388 7.132654 10.547889 6.047977 6.851326 37 H 4.410498 8.649160 11.383110 6.625265 7.511773 38 H 6.753080 10.704915 12.721967 8.011748 9.058991 39 H 7.106780 9.642795 9.787935 5.758897 7.680165 40 H 4.915144 7.283452 7.967275 3.582089 5.776849 41 H 6.501314 4.497515 2.583741 2.248333 3.931155 42 H 8.764797 4.498138 2.587584 5.970553 5.889484 43 H 7.269759 2.557575 4.499266 5.745220 5.020752 44 H 3.696812 2.323768 6.411105 3.345477 2.051449 45 H 3.624878 3.890348 6.706619 2.569302 2.057693 46 H 4.223836 4.805379 5.409694 2.567284 5.213664 47 H 3.538378 4.576961 6.401368 3.903286 5.931511 48 H 4.648434 3.724876 4.678761 3.271751 5.180287 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850059 6.687985 0.000000 9 N 9.806810 12.012151 7.606828 0.000000 10 C 1.318929 1.355934 6.151936 10.862774 0.000000 11 C 2.201379 1.318640 5.760527 11.720554 2.082932 12 C 2.440272 3.587302 3.289157 9.910157 3.467998 13 C 3.198419 4.419645 2.953941 9.960775 4.224071 14 C 4.643618 5.818288 2.463277 10.008214 5.715129 15 C 5.691118 6.889042 3.133102 10.287442 6.726769 16 C 4.971679 6.463436 1.301527 8.865654 6.189017 17 C 6.463235 8.097376 2.300812 7.744388 7.715770 18 C 5.740619 7.617300 1.376347 6.843749 7.044908 19 C 8.882233 11.095553 6.465072 1.159408 9.992597 20 C 6.220224 8.288880 2.455740 5.377791 7.515556 21 C 7.228534 9.254277 3.729588 4.819511 8.481735 22 C 7.971366 10.079528 4.867785 3.501338 9.180486 23 C 7.830522 10.036564 5.070829 2.586426 9.011441 24 C 6.910915 9.155669 4.228672 3.501590 8.108530 25 C 6.047306 8.245398 2.849242 4.820647 7.316243 26 C 3.621647 4.165739 4.410022 11.310547 4.258827 27 C 4.001074 4.543252 5.167540 11.524641 4.470209 28 C 4.963470 4.962376 6.510222 12.848998 5.124917 29 C 5.550903 5.068473 7.178687 13.908861 5.573317 30 C 5.280567 4.723191 6.658418 13.740169 5.399238 31 C 4.366816 4.258927 5.336343 12.503176 4.762314 32 H 2.094521 2.144691 6.882825 10.891504 1.077437 33 H 3.224369 2.146985 6.088949 12.467929 3.140519 34 H 3.497008 5.416936 1.961618 8.143544 4.744212 35 H 5.063489 5.866854 3.314897 10.914436 6.006015 36 H 7.350786 8.954456 3.340548 7.705668 8.581740 37 H 7.624204 9.511441 4.075864 5.620152 8.857354 38 H 8.840857 10.899126 5.825710 3.483119 10.017812 39 H 7.088805 9.347458 4.861811 3.484106 8.221082 40 H 5.505225 7.690874 2.492034 5.632029 6.768490 41 H 3.954674 4.918599 4.919574 10.749647 4.542484 42 H 6.462278 5.754308 8.247163 14.916725 6.339126 43 H 6.035826 5.192049 7.413524 14.629950 6.057746 44 H 3.283720 3.899770 3.763660 10.633853 4.107066 45 H 2.618283 4.195338 2.695621 8.930957 3.814375 46 H 5.622660 7.074601 2.924660 9.531959 6.711090 47 H 6.652014 7.841447 3.442838 10.486270 7.718284 48 H 5.880068 6.795572 4.132829 11.228172 6.761240 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439168 1.547847 0.000000 14 C 4.696059 2.528905 1.560223 0.000000 15 C 5.866773 3.896899 2.549976 1.529057 0.000000 16 C 5.365710 2.892096 2.503822 1.499645 2.477763 17 C 7.054223 4.644480 4.772255 3.903892 4.682967 18 C 6.703027 4.263503 4.238440 3.656524 4.326037 19 C 10.730360 8.836014 8.881283 8.881458 9.192119 20 C 7.544384 5.242678 5.249881 4.912728 5.438204 21 C 8.531199 6.309878 6.508869 6.131031 6.725175 22 C 9.485313 7.381062 7.567863 7.321311 7.829444 23 C 9.563956 7.548656 7.585123 7.508338 7.869315 24 C 8.698399 6.686888 6.541534 6.558262 6.809008 25 C 7.652609 5.486719 5.287342 5.200096 5.508812 26 C 3.289520 2.527678 1.516853 2.516187 3.004281 27 C 4.022417 3.635817 2.525820 3.555066 3.568029 28 C 4.602953 4.770994 3.793498 4.696202 4.572146 29 C 4.614753 5.106149 4.334252 5.072558 5.081157 30 C 3.982063 4.384028 3.832056 4.406775 4.702423 31 C 3.266274 3.081948 2.546910 3.134035 3.707949 32 H 3.123128 4.454047 5.119059 6.635895 7.563719 33 H 1.077244 2.824389 3.702190 4.709050 5.898029 34 H 4.704341 2.636351 1.919525 2.479704 3.009575 35 H 4.634528 2.753616 2.157487 1.089612 2.153875 36 H 7.918865 5.584688 5.822002 4.936900 5.688642 37 H 8.707353 6.489292 6.815415 6.306793 7.009199 38 H 10.311581 8.253799 8.534804 8.253653 8.805341 39 H 9.001856 7.131191 6.870192 7.025390 7.144779 40 H 7.110193 4.980082 4.552603 4.566421 4.737477 41 H 4.530862 3.894654 2.722372 3.780402 3.654379 42 H 5.438137 6.153151 5.413603 6.115848 6.037415 43 H 4.437518 5.042201 4.676269 5.095360 5.453649 44 H 2.639334 1.086296 2.183238 2.663893 4.134569 45 H 3.272494 1.087351 2.157227 2.846414 4.213053 46 H 6.183512 4.174979 2.772046 2.157853 1.088361 47 H 6.752567 4.686185 3.498522 2.163478 1.088355 48 H 5.818325 4.236233 2.805392 2.165446 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715939 6.598198 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714134 3.015063 2.496367 3.708436 1.398893 22 C 5.964670 4.392390 3.763910 2.446757 2.417182 23 C 6.305754 5.195478 4.257332 1.427018 2.791367 24 C 5.521170 4.938336 3.753446 2.446555 2.417678 25 C 4.140535 3.761284 2.479084 3.709156 1.398278 26 C 3.835224 6.192009 5.722826 10.258403 6.734902 27 C 4.828151 7.187973 6.530392 10.534598 7.363235 28 C 6.071600 8.466952 7.874993 11.877491 8.739432 29 C 6.522905 8.911621 8.507896 12.899061 9.517991 30 C 5.829129 8.135017 7.910534 12.682443 9.047150 31 C 4.500063 6.781962 6.560207 11.426549 7.714732 32 H 7.059080 8.501029 7.732375 10.104230 8.038258 33 H 5.474199 7.182803 7.017719 11.440524 8.010854 34 H 2.470607 4.214447 3.203803 7.088411 3.802998 35 H 2.117625 4.259868 4.326762 9.774129 5.691203 36 H 3.478433 1.076107 2.207416 6.598726 2.934283 37 H 4.825371 2.718525 2.721963 4.570573 2.155798 38 H 6.851482 5.050293 4.634634 2.667511 3.396655 39 H 6.157528 5.876033 4.619403 2.667716 3.397220 40 H 3.756289 4.032599 2.677010 4.580308 2.144386 41 H 4.848021 7.102752 6.268855 9.801708 6.920721 42 H 7.580101 9.971384 9.579906 13.921387 10.586448 43 H 6.474545 8.684542 8.601580 13.555192 9.809007 44 H 3.044645 4.662555 4.599617 9.535504 5.744048 45 H 2.631684 3.929756 3.455129 7.854392 4.314489 46 H 2.745165 4.782466 4.140537 8.473146 5.014449 47 H 2.699103 4.526538 4.395810 9.382162 5.560856 48 H 3.427872 5.713636 5.374998 10.150574 6.475080 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782773 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015550 9.053923 8.999722 7.885258 6.674643 27 C 8.706739 9.619109 9.369611 8.139336 7.047029 28 C 10.083724 11.000596 10.733169 9.484552 8.413123 29 C 10.820421 11.834049 11.694413 10.505356 9.356631 30 C 10.279594 11.387077 11.407789 10.316705 9.085846 31 C 8.923594 10.050462 10.126586 9.085138 7.826141 32 H 8.965301 9.528977 9.243461 8.345608 7.704818 33 H 8.978221 10.028572 10.214829 9.380526 8.252771 34 H 5.149405 6.027762 5.844302 4.703579 3.518136 35 H 6.802446 8.064188 8.377853 7.511515 6.139681 36 H 2.909872 4.235159 5.267305 5.289003 4.294262 37 H 1.080596 2.125994 3.378671 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399720 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383976 2.136478 1.079651 41 H 8.286561 9.087267 8.705630 7.418935 6.424056 42 H 11.894985 12.899953 12.734554 11.526089 10.397076 43 H 10.990428 12.148124 12.253609 11.212489 9.951794 44 H 6.707899 7.877669 8.206714 7.445653 6.197820 45 H 5.310333 6.355898 6.568154 5.796793 4.631017 46 H 6.362816 7.338529 7.212652 6.061699 4.841993 47 H 6.749267 7.894690 8.044686 7.085012 5.784438 48 H 7.780742 8.868363 8.852769 7.736722 6.467178 26 27 28 29 30 26 C 0.000000 27 C 1.391072 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390002 2.373276 2.711019 2.385951 1.380404 32 H 5.139026 5.138062 5.713485 6.260363 6.255904 33 H 3.393457 4.306847 4.736430 4.447878 3.557567 34 H 3.181755 3.591553 4.973209 5.854979 5.614919 35 H 2.709641 3.938198 4.876654 4.949766 4.038842 36 H 7.234992 8.256651 9.528896 9.938483 9.113446 37 H 8.326181 9.154257 10.513607 11.135682 10.472652 38 H 10.034518 10.646534 12.028928 12.830317 12.335204 39 H 8.101320 8.173143 9.470051 10.584999 10.536390 40 H 5.845891 6.097992 7.446196 8.444986 8.270412 41 H 2.141694 1.078126 2.141738 3.396441 3.861580 42 H 3.896814 3.396515 2.140641 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898798 4.197546 5.176109 5.236884 4.263342 45 H 3.443766 4.433338 5.668863 6.124763 5.451777 46 H 3.360046 3.611777 4.716676 5.485287 5.324362 47 H 3.995974 4.611117 5.522664 5.913020 5.448157 48 H 2.664150 3.038909 3.795330 4.214940 3.949909 31 32 33 34 35 31 C 0.000000 32 H 5.718150 0.000000 33 H 2.931721 4.152732 0.000000 34 H 4.416221 5.387804 5.245917 0.000000 35 H 2.804193 7.004720 4.399327 3.488920 0.000000 36 H 7.763590 9.348409 8.016929 5.250812 5.199751 37 H 9.098569 9.413983 9.050720 5.696923 6.828772 38 H 10.984044 10.350182 10.832924 7.057752 8.936612 39 H 9.377574 8.350035 9.753047 4.964113 8.038104 40 H 7.067464 7.169764 7.724869 2.691339 5.585033 41 H 3.358316 5.064826 5.006087 3.154310 4.414028 42 H 3.376734 6.944004 5.221640 6.904317 5.947109 43 H 2.129375 6.934666 3.784788 6.532455 4.530394 44 H 2.971873 5.153341 2.541455 3.533680 2.451237 45 H 4.131009 4.682112 3.705325 2.395316 3.255532 46 H 4.353275 7.438470 6.391722 2.553097 3.054028 47 H 4.500960 8.579769 6.691611 3.837538 2.508618 48 H 3.199585 7.595494 5.774715 3.652752 2.478190 36 37 38 39 40 36 H 0.000000 37 H 2.263709 0.000000 38 H 4.686252 2.449371 0.000000 39 H 6.303971 4.943486 4.291451 0.000000 40 H 4.768676 4.285771 4.942301 2.466038 0.000000 41 H 8.176006 8.844861 10.138391 7.348767 5.423026 42 H 10.993686 12.213689 13.900994 11.567022 9.466507 43 H 9.610208 11.098916 13.062570 11.485932 9.182608 44 H 5.522582 6.719286 8.685063 7.983315 5.777384 45 H 4.826392 5.502852 7.206440 6.318671 4.272436 46 H 5.800085 6.802269 8.358615 6.287258 3.970729 47 H 5.429711 6.936740 8.818399 7.499590 5.132889 48 H 6.718224 8.072461 9.857073 7.990495 5.625071 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657503 6.246349 4.715466 0.000000 45 H 4.478289 7.181647 6.118511 1.767101 0.000000 46 H 3.371593 6.436960 6.187940 4.651609 4.331813 47 H 4.720297 6.816469 6.074755 4.766778 4.906350 48 H 3.315858 5.104041 4.705323 4.427657 4.776918 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389122 0.0704131 0.0657429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6408613561 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6010095130 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= 0.000025 0.000004 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1665. Iteration 1 A*A^-1 deviation from orthogonality is 1.71D-15 for 1709 1591. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1665. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 3445 3297. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000067 0.000005628 0.000002237 2 9 0.000002886 0.000004226 0.000002031 3 9 -0.000002700 -0.000002416 -0.000001261 4 8 -0.000000812 -0.000001469 -0.000000729 5 7 0.000004486 -0.000001169 0.000000184 6 7 0.000004727 -0.000003869 -0.000000996 7 7 0.000007431 -0.000003293 -0.000000512 8 7 -0.000001448 0.000001263 0.000000267 9 7 -0.000003600 -0.000007463 -0.000003288 10 6 0.000006088 -0.000004320 -0.000000807 11 6 0.000006446 -0.000001013 0.000000429 12 6 0.000003158 0.000000599 0.000000604 13 6 -0.000000104 0.000000823 0.000000360 14 6 -0.000000972 0.000003244 0.000000965 15 6 -0.000004063 0.000003384 0.000000785 16 6 -0.000000824 0.000003205 0.000001224 17 6 -0.000000270 0.000004042 0.000001510 18 6 -0.000001108 0.000001723 0.000000558 19 6 -0.000003298 -0.000005789 -0.000002746 20 6 -0.000001656 -0.000000269 -0.000000345 21 6 -0.000000864 -0.000000032 -0.000000073 22 6 -0.000001388 -0.000001916 -0.000000896 23 6 -0.000002624 -0.000004010 -0.000001840 24 6 -0.000003410 -0.000004174 -0.000001990 25 6 -0.000002892 -0.000002362 -0.000001268 26 6 0.000000232 0.000000768 0.000000416 27 6 -0.000001221 -0.000000896 -0.000000447 28 6 -0.000001423 -0.000000623 -0.000000514 29 6 0.000000002 0.000000959 0.000000406 30 6 0.000001336 0.000002749 0.000001278 31 6 0.000001363 0.000002737 0.000001089 32 1 0.000006545 -0.000006691 -0.000001751 33 1 0.000006863 0.000000985 0.000001219 34 1 -0.000001378 -0.000001179 -0.000000589 35 1 -0.000000134 0.000004722 0.000001805 36 1 0.000000115 0.000004788 0.000001853 37 1 0.000000149 0.000001505 0.000000603 38 1 -0.000000807 -0.000001725 -0.000000767 39 1 -0.000004421 -0.000005807 -0.000002786 40 1 -0.000003484 -0.000002504 -0.000001413 41 1 -0.000002273 -0.000002250 -0.000001121 42 1 -0.000000172 0.000001056 0.000000398 43 1 0.000002424 0.000004137 0.000001898 44 1 0.000004043 0.000002384 0.000001410 45 1 0.000003118 0.000000039 0.000000417 46 1 -0.000004991 0.000001751 0.000000067 47 1 -0.000004958 0.000005054 0.000001328 48 1 -0.000004183 0.000003468 0.000000796 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007463 RMS 0.000002782 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 0.000000054 Search for a local minimum. Step number 27 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 27 DE= 1.00D-11 DEPred=-9.66D-12 R=-1.04D+00 Trust test=-1.04D+00 RLast= 6.01D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00189 0.00241 0.00328 0.00344 0.00685 Eigenvalues --- 0.00852 0.01116 0.01335 0.01682 0.01768 Eigenvalues --- 0.01829 0.01880 0.01945 0.02114 0.02123 Eigenvalues --- 0.02183 0.02192 0.02228 0.02235 0.02242 Eigenvalues --- 0.02248 0.02256 0.02262 0.02274 0.02282 Eigenvalues --- 0.02297 0.02308 0.02315 0.02321 0.02558 Eigenvalues --- 0.02612 0.02664 0.03141 0.03832 0.04668 Eigenvalues --- 0.04816 0.04961 0.05393 0.05477 0.05618 Eigenvalues --- 0.05697 0.05973 0.06013 0.06600 0.06927 Eigenvalues --- 0.07514 0.08309 0.08562 0.09621 0.12746 Eigenvalues --- 0.15503 0.15675 0.15874 0.15933 0.15981 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16012 Eigenvalues --- 0.16060 0.16125 0.16166 0.16366 0.16980 Eigenvalues --- 0.19072 0.19394 0.20559 0.22043 0.22250 Eigenvalues --- 0.22770 0.23018 0.23053 0.23598 0.23977 Eigenvalues --- 0.24143 0.24578 0.24930 0.24991 0.25095 Eigenvalues --- 0.25197 0.25496 0.25823 0.26166 0.26298 Eigenvalues --- 0.29392 0.30021 0.30559 0.31090 0.32662 Eigenvalues --- 0.33580 0.34351 0.34704 0.34950 0.35022 Eigenvalues --- 0.35087 0.35166 0.35347 0.35838 0.35949 Eigenvalues --- 0.35971 0.35994 0.36027 0.36057 0.36212 Eigenvalues --- 0.36400 0.36473 0.36594 0.36986 0.38467 Eigenvalues --- 0.39033 0.40351 0.41275 0.42238 0.42922 Eigenvalues --- 0.43317 0.44010 0.46116 0.46285 0.46820 Eigenvalues --- 0.47232 0.47558 0.47688 0.47915 0.48379 Eigenvalues --- 0.48862 0.49438 0.50149 0.52648 0.52863 Eigenvalues --- 0.53474 0.54018 0.54511 0.55938 0.60157 Eigenvalues --- 0.64176 0.67221 1.28571 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-5.89678745D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89015841D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002718 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 0.00000 0.00000 0.00000 0.00000 3.27146 R2 3.23498 0.00000 0.00000 -0.00000 -0.00000 3.23498 R3 2.56207 -0.00000 0.00000 -0.00000 -0.00000 2.56207 R4 2.53989 0.00000 0.00000 0.00000 0.00000 2.53989 R5 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R6 1.83791 0.00000 0.00000 0.00000 0.00000 1.83791 R7 2.54863 0.00000 0.00000 0.00000 0.00000 2.54863 R8 2.53712 0.00000 0.00000 -0.00000 -0.00000 2.53712 R9 2.72579 -0.00000 0.00000 0.00000 0.00000 2.72579 R10 2.49241 0.00000 0.00000 0.00000 0.00000 2.49241 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49187 -0.00000 0.00000 0.00000 0.00000 2.49187 R13 2.45953 -0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60092 -0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19096 0.00000 0.00000 0.00000 0.00000 2.19096 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05480 0.00000 0.00000 -0.00000 -0.00000 2.05480 R21 2.94839 -0.00000 0.00000 -0.00000 -0.00000 2.94839 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05907 0.00000 0.00000 0.00000 0.00000 2.05907 R26 2.05670 0.00000 0.00000 0.00000 0.00000 2.05670 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58397 0.00000 0.00000 0.00000 0.00000 2.58397 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 -0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69667 -0.00000 0.00000 -0.00000 -0.00000 2.69667 R33 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R34 2.64236 0.00000 0.00000 0.00000 0.00000 2.64236 R35 2.60987 -0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64321 -0.00000 0.00000 0.00000 0.00000 2.64321 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64087 -0.00000 0.00000 -0.00000 -0.00000 2.64087 R40 2.61221 -0.00000 0.00000 0.00000 0.00000 2.61221 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62874 -0.00000 0.00000 -0.00000 -0.00000 2.62874 R44 2.62672 0.00000 0.00000 0.00000 0.00000 2.62672 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 -0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85433 -0.00000 0.00000 -0.00000 -0.00000 1.85433 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12737 -0.00000 0.00000 -0.00000 -0.00000 2.12737 A5 2.23743 0.00000 0.00000 0.00000 0.00000 2.23743 A6 1.78478 -0.00000 0.00000 0.00000 0.00000 1.78478 A7 1.78531 0.00000 0.00000 0.00000 0.00000 1.78531 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01154 0.00000 0.00000 -0.00000 -0.00000 2.01154 A10 2.12122 -0.00000 0.00000 -0.00000 -0.00000 2.12122 A11 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13894 0.00000 0.00000 0.00000 0.00000 2.13894 A14 2.21680 -0.00000 0.00000 -0.00000 -0.00000 2.21680 A15 1.97138 -0.00000 0.00000 -0.00000 -0.00000 1.97138 A16 1.87805 0.00000 0.00000 0.00000 0.00000 1.87805 A17 1.88557 0.00000 0.00000 -0.00000 -0.00000 1.88557 A18 1.93271 0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.89600 0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89845 -0.00000 0.00000 0.00000 0.00000 1.89846 A21 1.91363 0.00000 0.00000 0.00000 0.00000 1.91363 A22 1.92781 -0.00000 0.00000 0.00000 0.00000 1.92781 A23 1.86737 0.00000 0.00000 -0.00000 -0.00000 1.86737 A24 1.90082 0.00000 0.00000 0.00000 0.00000 1.90082 A25 1.93953 -0.00000 0.00000 0.00000 0.00000 1.93953 A26 1.91474 -0.00000 0.00000 -0.00000 -0.00000 1.91474 A27 1.94185 -0.00000 0.00000 -0.00000 -0.00000 1.94185 A28 1.91654 0.00000 0.00000 0.00000 0.00000 1.91654 A29 1.87955 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91611 -0.00000 0.00000 -0.00000 -0.00000 1.91611 A31 1.91165 0.00000 0.00000 -0.00000 -0.00000 1.91165 A32 1.89729 0.00000 0.00000 -0.00000 -0.00000 1.89729 A33 1.91840 -0.00000 0.00000 -0.00000 -0.00000 1.91840 A34 1.92619 -0.00000 0.00000 -0.00000 -0.00000 1.92619 A35 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A36 1.89860 0.00000 0.00000 0.00000 0.00000 1.89860 A37 1.89715 -0.00000 0.00000 -0.00000 -0.00000 1.89715 A38 1.89412 0.00000 0.00000 0.00000 0.00000 1.89412 A39 1.98586 -0.00000 0.00000 -0.00000 -0.00000 1.98586 A40 2.15092 0.00000 0.00000 -0.00000 -0.00000 2.15092 A41 2.14637 -0.00000 0.00000 0.00000 0.00000 2.14637 A42 1.92942 -0.00000 0.00000 0.00000 0.00000 1.92942 A43 2.10526 0.00000 0.00000 -0.00000 -0.00000 2.10526 A44 2.24838 0.00000 0.00000 0.00000 0.00000 2.24839 A45 1.98931 0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08563 -0.00000 0.00000 -0.00000 -0.00000 2.08563 A47 2.20822 0.00000 0.00000 0.00000 0.00000 2.20822 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.09200 -0.00000 0.00000 0.00000 0.00000 2.09200 A50 2.07558 -0.00000 0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 -0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09869 0.00000 0.00000 0.00000 0.00000 2.09869 A53 2.07607 0.00000 0.00000 -0.00000 -0.00000 2.07607 A54 2.08995 -0.00000 0.00000 0.00000 0.00000 2.08995 A55 2.09985 -0.00000 0.00000 -0.00000 -0.00000 2.09985 A56 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09498 -0.00000 0.00000 0.00000 0.00000 2.09498 A59 2.09444 0.00000 0.00000 -0.00000 -0.00000 2.09444 A60 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A61 2.09333 0.00000 0.00000 0.00000 0.00000 2.09333 A62 2.10009 -0.00000 0.00000 -0.00000 -0.00000 2.10009 A63 2.10828 -0.00000 0.00000 0.00000 0.00000 2.10828 A64 2.08217 0.00000 0.00000 0.00000 0.00000 2.08217 A65 2.09272 -0.00000 0.00000 -0.00000 -0.00000 2.09272 A66 2.10367 0.00000 0.00000 -0.00000 -0.00000 2.10367 A67 2.13468 -0.00000 0.00000 -0.00000 -0.00000 2.13468 A68 2.04482 0.00000 0.00000 0.00000 0.00000 2.04482 A69 2.08939 -0.00000 0.00000 -0.00000 -0.00000 2.08939 A70 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A71 2.10338 0.00000 0.00000 0.00000 0.00000 2.10338 A72 2.06839 -0.00000 0.00000 -0.00000 -0.00000 2.06839 A73 2.07459 0.00000 0.00000 0.00000 0.00000 2.07459 A74 2.14020 0.00000 0.00000 0.00000 0.00000 2.14020 A75 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 A76 2.09992 -0.00000 0.00000 -0.00000 -0.00000 2.09992 A77 2.12063 -0.00000 0.00000 -0.00000 -0.00000 2.12063 A78 2.07782 -0.00000 0.00000 -0.00000 -0.00000 2.07782 A79 2.12174 0.00000 0.00000 -0.00000 -0.00000 2.12174 A80 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A81 2.07383 -0.00000 0.00000 -0.00000 -0.00000 2.07383 A82 2.05767 0.00000 0.00000 0.00000 0.00000 2.05767 A83 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 A85 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D1 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D2 3.13293 -0.00000 0.00000 -0.00001 -0.00001 3.13292 D3 0.00533 0.00000 0.00000 0.00000 0.00000 0.00533 D4 -3.12095 0.00000 0.00000 -0.00000 -0.00000 -3.12095 D5 1.24345 0.00000 0.00000 0.00000 0.00000 1.24345 D6 -0.85139 -0.00000 0.00000 -0.00000 -0.00000 -0.85139 D7 -2.93463 0.00000 0.00000 0.00000 0.00000 -2.93463 D8 0.00644 0.00000 0.00000 0.00000 0.00000 0.00645 D9 3.07608 0.00000 0.00000 -0.00000 -0.00000 3.07608 D10 -0.00818 0.00000 0.00000 0.00000 0.00000 -0.00818 D11 -3.13728 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-0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12265 0.00000 0.00000 0.00000 0.00000 3.12265 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 0.00000 0.00000 0.00000 0.00000 -0.01617 D124 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.485137D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902568 8.103145 6.706893 2 9 0 -1.698134 11.030776 3.033320 3 9 0 2.321045 9.169911 -0.074339 4 8 0 1.177343 8.315341 4.492186 5 7 0 1.079677 11.286617 4.980816 6 7 0 2.365398 11.070309 5.325867 7 7 0 2.158770 13.024916 4.211945 8 7 0 -0.480471 7.326293 6.511772 9 7 0 3.576957 4.014964 12.028675 10 6 0 2.968352 12.140019 4.844472 11 6 0 0.977439 12.448237 4.315444 12 6 0 0.046916 10.313783 5.240813 13 6 0 0.063491 9.133609 4.239442 14 6 0 -1.258092 8.319207 4.395841 15 6 0 -1.262409 7.089522 3.487065 16 6 0 -1.427847 7.895337 5.824285 17 6 0 -2.170518 7.374856 8.072260 18 6 0 -0.877186 7.027854 7.795472 19 6 0 2.820680 4.525134 11.313134 20 6 0 0.069112 6.385340 8.712505 21 6 0 -0.209302 6.270898 10.078627 22 6 0 0.686415 5.659982 10.934117 23 6 0 1.889787 5.153209 10.432601 24 6 0 2.181293 5.264731 9.070410 25 6 0 1.275652 5.875388 8.223226 26 6 0 0.192688 9.629689 2.811837 27 6 0 1.221290 9.171729 1.994935 28 6 0 1.317605 9.628082 0.693555 29 6 0 0.423881 10.533470 0.153338 30 6 0 -0.604500 11.000358 0.960161 31 6 0 -0.698084 10.542388 2.259015 32 1 0 4.029019 12.289386 4.960852 33 1 0 0.037755 12.824087 3.946413 34 1 0 0.992101 7.854245 5.328244 35 1 0 -2.085126 8.974996 4.125268 36 1 0 -2.727355 7.232207 8.981980 37 1 0 -1.127451 6.672813 10.482552 38 1 0 0.464591 5.578182 11.988075 39 1 0 3.110555 4.872093 8.684008 40 1 0 1.494806 5.956505 7.169168 41 1 0 1.937706 8.464922 2.381625 42 1 0 0.534344 10.864930 -0.868191 43 1 0 -1.329098 11.713537 0.596346 44 1 0 -0.907553 10.831507 5.209362 45 1 0 0.199098 9.920993 6.243255 46 1 0 -0.411938 6.452178 3.721633 47 1 0 -2.177899 6.517991 3.627586 48 1 0 -1.197591 7.387348 2.442091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849415 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647110 4.215477 4.784506 0.000000 5 N 5.382575 3.402122 5.619255 3.012769 0.000000 6 N 6.201836 4.665794 5.725007 3.113896 1.348677 7 N 7.487706 4.499051 5.767115 4.818903 2.185701 8 N 2.551103 5.225469 7.390824 2.793795 4.523500 9 N 9.328389 12.568398 13.214906 9.002781 10.430036 10 C 7.364283 5.127064 5.782322 4.237922 2.077012 11 C 6.297087 3.288120 5.641179 4.141501 1.342585 12 C 3.966833 2.903843 5.893297 2.414970 1.442428 13 C 3.993454 2.856098 4.868940 1.405029 2.493534 14 C 2.844635 3.066383 5.789337 2.437343 3.822680 15 C 3.752979 3.991143 5.463768 2.909517 5.033116 16 C 1.731180 4.206366 7.104400 2.955995 4.301150 17 C 1.711879 6.243382 9.474356 4.990953 5.951694 18 C 2.538391 6.274985 8.760765 4.097610 5.467052 19 C 8.171609 11.458551 12.308458 7.974432 9.425868 20 C 3.975452 7.546945 9.488607 4.771182 6.242536 21 C 4.688220 8.631884 10.857701 6.108262 7.266813 22 C 6.059643 9.846528 11.669522 6.985014 8.200943 23 C 6.749051 10.107835 11.256806 6.767214 8.246025 24 C 6.283984 9.205633 9.944667 5.592340 7.362163 25 C 4.971890 7.896616 8.988677 4.459113 6.311340 26 C 5.204075 2.363748 3.615427 2.349601 2.869953 27 C 6.352214 3.613493 2.343365 2.640378 3.661734 28 C 7.503035 4.066538 1.344051 4.021512 4.603038 29 C 7.740854 3.611725 2.347415 4.930862 4.929690 30 C 6.833732 2.344130 3.602713 4.781159 4.368531 31 C 5.531119 1.355791 4.055043 3.669335 3.335043 32 H 8.283730 6.172501 6.164532 4.913730 3.115215 33 H 6.209109 2.657633 5.893459 4.682448 2.125889 34 H 4.138970 4.753355 5.717077 0.972583 3.451022 35 H 2.844842 2.359734 6.090076 3.348653 4.011425 36 H 2.442387 7.132670 10.547888 6.047982 6.851353 37 H 4.410498 8.649195 11.383127 6.625289 7.511837 38 H 6.753080 10.704943 12.721980 8.011767 9.059042 39 H 7.106782 9.642777 9.787912 5.758875 7.680118 40 H 4.915146 7.283429 7.967249 3.582056 5.776791 41 H 6.501314 4.497515 2.583741 2.248332 3.931154 42 H 8.764800 4.498138 2.587584 5.970552 5.889490 43 H 7.269768 2.557575 4.499266 5.745220 5.020761 44 H 3.696842 2.323766 6.411103 3.345478 2.051449 45 H 3.624895 3.890346 6.706622 2.569304 2.057693 46 H 4.223826 4.805375 5.409683 2.567283 5.213661 47 H 3.538360 4.576958 6.401361 3.903286 5.931510 48 H 4.648424 3.724871 4.678755 3.271753 5.180287 6 7 8 9 10 6 N 0.000000 7 N 2.259204 0.000000 8 N 4.850051 6.687981 0.000000 9 N 9.806804 12.012150 7.606828 0.000000 10 C 1.318929 1.355934 6.151928 10.862766 0.000000 11 C 2.201379 1.318640 5.760526 11.720559 2.082932 12 C 2.440272 3.587302 3.289159 9.910165 3.467998 13 C 3.198422 4.419640 2.953941 9.960779 4.224072 14 C 4.643619 5.818286 2.463278 10.008215 5.715130 15 C 5.691120 6.889035 3.133104 10.287443 6.726768 16 C 4.971678 6.463438 1.301527 8.865654 6.189016 17 C 6.463248 8.097403 2.300812 7.744389 7.715787 18 C 5.740622 7.617312 1.376348 6.843749 7.044912 19 C 8.882228 11.095553 6.465073 1.159408 9.992591 20 C 6.220224 8.288889 2.455740 5.377792 7.515557 21 C 7.228565 9.254322 3.729590 4.819511 8.481771 22 C 7.971392 10.079568 4.867787 3.501339 9.180517 23 C 7.830518 10.036567 5.070830 2.586426 9.011437 24 C 6.910878 9.155635 4.228670 3.501590 8.108489 25 C 6.047267 8.245363 2.849239 4.820646 7.316201 26 C 3.621658 4.165735 4.410022 11.310549 4.258835 27 C 4.001088 4.543242 5.167538 11.524641 4.470217 28 C 4.963487 4.962368 6.510220 12.848997 5.124930 29 C 5.550922 5.068473 7.178685 13.908861 5.573335 30 C 5.280585 4.723197 6.658417 13.740172 5.399257 31 C 4.366830 4.258930 5.336344 12.503179 4.762328 32 H 2.094521 2.144691 6.882815 10.891489 1.077437 33 H 3.224369 2.146985 6.088954 12.467941 3.140519 34 H 3.497002 5.416925 1.961617 8.143546 4.744203 35 H 5.063491 5.866857 3.314897 10.914437 6.006019 36 H 7.350804 8.954492 3.340548 7.705670 8.581763 37 H 7.624262 9.511518 4.075869 5.620152 8.857420 38 H 8.840902 10.899188 5.825713 3.483120 10.017863 39 H 7.088742 9.347394 4.861808 3.484106 8.221010 40 H 5.505151 7.690803 2.492029 5.632028 6.768412 41 H 3.954684 4.918585 4.919571 10.749645 4.542487 42 H 6.462298 5.754309 8.247161 14.916725 6.339146 43 H 6.035844 5.192060 7.413524 14.629954 6.057767 44 H 3.283719 3.899772 3.763667 10.633867 4.107066 45 H 2.618280 4.195340 2.695622 8.930968 3.814373 46 H 5.622660 7.074590 2.924663 9.531960 6.711085 47 H 6.652015 7.841443 3.442839 10.486267 7.718283 48 H 5.880073 6.795565 4.132831 11.228173 6.761242 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439163 1.547847 0.000000 14 C 4.696057 2.528905 1.560222 0.000000 15 C 5.866767 3.896899 2.549975 1.529057 0.000000 16 C 5.365715 2.892101 2.503823 1.499645 2.477762 17 C 7.054253 4.644501 4.772263 3.903892 4.682957 18 C 6.703042 4.263517 4.238445 3.656525 4.326034 19 C 10.730366 8.836023 8.881286 8.881459 9.192119 20 C 7.544397 5.242690 5.249886 4.912729 5.438202 21 C 8.531245 6.309914 6.508887 6.131035 6.725167 22 C 9.485354 7.381093 7.567879 7.321315 7.829438 23 C 9.563964 7.548666 7.585127 7.508339 7.869315 24 C 8.698375 6.686875 6.541525 6.558261 6.809015 25 C 7.652583 5.486704 5.287330 5.200094 5.508819 26 C 3.289511 2.527678 1.516853 2.516186 3.004277 27 C 4.022404 3.635818 2.525820 3.555064 3.568024 28 C 4.602942 4.770995 3.793498 4.696199 4.572139 29 C 4.614747 5.106150 4.334252 5.072556 5.081150 30 C 3.982061 4.384029 3.832056 4.406773 4.702417 31 C 3.266273 3.081948 2.546910 3.134034 3.707944 32 H 3.123128 4.454047 5.119060 6.635895 7.563719 33 H 1.077244 2.824390 3.702183 4.709050 5.898022 34 H 4.704332 2.636351 1.919525 2.479704 3.009577 35 H 4.634531 2.753615 2.157486 1.089612 2.153875 36 H 7.918903 5.584713 5.822011 4.936899 5.688630 37 H 8.707428 6.489347 6.815444 6.306801 7.009187 38 H 10.311641 8.253842 8.534826 8.253658 8.805331 39 H 9.001805 7.131162 6.870174 7.025387 7.144790 40 H 7.110134 4.980041 4.552576 4.566416 4.737494 41 H 4.530846 3.894654 2.722372 3.780400 3.654375 42 H 5.438132 6.153152 5.413603 6.115845 6.037406 43 H 4.437521 5.042202 4.676269 5.095359 5.453643 44 H 2.639337 1.086296 2.183238 2.663897 4.134571 45 H 3.272497 1.087351 2.157227 2.846412 4.213053 46 H 6.183503 4.174979 2.772044 2.157853 1.088361 47 H 6.752564 4.686186 3.498521 2.163478 1.088354 48 H 5.818317 4.236233 2.805392 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715939 6.598199 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714137 3.015062 2.496367 3.708436 1.398893 22 C 5.964672 4.392390 3.763910 2.446757 2.417182 23 C 6.305755 5.195479 4.257333 1.427017 2.791368 24 C 5.521169 4.938338 3.753446 2.446555 2.417678 25 C 4.140533 3.761286 2.479084 3.709155 1.398279 26 C 3.835225 6.192015 5.722830 10.258405 6.734905 27 C 4.828149 7.187975 6.530393 10.534597 7.363235 28 C 6.071598 8.466954 7.874993 11.877490 8.739432 29 C 6.522904 8.911625 8.507898 12.899061 9.517992 30 C 5.829130 8.135024 7.910538 12.682446 9.047153 31 C 4.500065 6.781971 6.560212 11.426553 7.714737 32 H 7.059078 8.501042 7.732376 10.104216 8.038254 33 H 5.474209 7.182840 7.017741 11.440536 8.010873 34 H 2.470606 4.214450 3.203805 7.088413 3.803001 35 H 2.117625 4.259869 4.326763 9.774130 5.691204 36 H 3.478433 1.076107 2.207416 6.598728 2.934284 37 H 4.825376 2.718522 2.721964 4.570572 2.155799 38 H 6.851485 5.050291 4.634634 2.667511 3.396655 39 H 6.157526 5.876035 4.619403 2.667716 3.397221 40 H 3.756286 4.032603 2.677011 4.580308 2.144386 41 H 4.848019 7.102751 6.268853 9.801706 6.920719 42 H 7.580100 9.971387 9.579907 13.921388 10.586449 43 H 6.474546 8.684551 8.601585 13.555196 9.809012 44 H 3.044656 4.662585 4.599637 9.535518 5.744065 45 H 2.631685 3.929777 3.455143 7.854404 4.314503 46 H 2.745164 4.782457 4.140534 8.473147 5.014448 47 H 2.699101 4.526521 4.395803 9.382159 5.560850 48 H 3.427872 5.713628 5.374996 10.150575 6.475079 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015566 9.053937 8.999725 7.885248 6.674631 27 C 8.706750 9.619119 9.369611 8.139323 7.047015 28 C 10.083735 11.000606 10.733168 9.484539 8.413109 29 C 10.820434 11.834061 11.694414 10.505345 9.356619 30 C 10.279611 11.387093 11.407793 10.316695 9.085835 31 C 8.923613 10.050479 10.126590 9.085129 7.826131 32 H 8.965333 9.529003 9.243450 8.345558 7.704770 33 H 8.978272 10.028618 10.214843 9.380510 8.252753 34 H 5.149417 6.027774 5.844305 4.703570 3.518124 35 H 6.802451 8.064192 8.377854 7.511513 6.139678 36 H 2.909869 4.235157 5.267308 5.289007 4.294266 37 H 1.080595 2.125993 3.378670 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399719 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286570 9.087274 8.705628 7.418922 6.424041 42 H 11.894998 12.899965 12.734555 11.526077 10.397063 43 H 10.990447 12.148142 12.253613 11.212480 9.951784 44 H 6.707939 7.877705 8.206729 7.445647 6.197812 45 H 5.310373 6.355933 6.568166 5.796781 4.631000 46 H 6.362807 7.338521 7.212653 6.061707 4.842002 47 H 6.749249 7.894674 8.044683 7.085022 5.784449 48 H 7.780736 8.868359 8.852770 7.736728 6.467184 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390002 2.373276 2.711019 2.385951 1.380404 32 H 5.139036 5.138074 5.713504 6.260387 6.255927 33 H 3.393442 4.306825 4.736407 4.447858 3.557553 34 H 3.181755 3.591551 4.973207 5.854978 5.614918 35 H 2.709641 3.938198 4.876654 4.949766 4.038842 36 H 7.235000 8.256654 9.528898 9.938488 9.113454 37 H 8.326208 9.154278 10.513628 11.135706 10.472681 38 H 10.034539 10.646550 12.028945 12.830336 12.335227 39 H 8.101300 8.173121 9.470029 10.584977 10.536370 40 H 5.845864 6.097965 7.446170 8.444961 8.270388 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898797 4.197545 5.176106 5.236881 4.263339 45 H 3.443766 4.433340 5.668865 6.124765 5.451778 46 H 3.360041 3.611769 4.716666 5.485277 5.324354 47 H 3.995971 4.611112 5.522658 5.913013 5.448151 48 H 2.664147 3.038906 3.795323 4.214931 3.949901 31 32 33 34 35 31 C 0.000000 32 H 5.718167 0.000000 33 H 2.931709 4.152732 0.000000 34 H 4.416220 5.387795 5.245909 0.000000 35 H 2.804194 7.004724 4.399331 3.488919 0.000000 36 H 7.763600 9.348429 8.016975 5.250816 5.199752 37 H 9.098600 9.414045 9.050800 5.696944 6.828781 38 H 10.984069 10.350231 10.832989 7.057768 8.936618 39 H 9.377554 8.349953 9.753006 4.964095 8.038099 40 H 7.067439 7.169678 7.724819 2.691307 5.585027 41 H 3.358316 5.064833 5.006066 3.154308 4.414028 42 H 3.376734 6.944032 5.221620 6.904315 5.947109 43 H 2.129375 6.934691 3.784780 6.532454 4.530395 44 H 2.971870 5.153341 2.541461 3.533682 2.451239 45 H 4.131009 4.682109 3.705330 2.395318 3.255527 46 H 4.353269 7.438466 6.391711 2.553099 3.054028 47 H 4.500956 8.579768 6.691607 3.837539 2.508618 48 H 3.199579 7.595498 5.774703 3.652755 2.478190 36 37 38 39 40 36 H 0.000000 37 H 2.263698 0.000000 38 H 4.686248 2.449370 0.000000 39 H 6.303976 4.943485 4.291451 0.000000 40 H 4.768683 4.285772 4.942301 2.466037 0.000000 41 H 8.176006 8.844878 10.138404 7.348744 5.422997 42 H 10.993690 12.213713 13.901013 11.567000 9.466482 43 H 9.610218 11.098947 13.062595 11.485912 9.182584 44 H 5.522615 6.719347 8.685111 7.983294 5.777354 45 H 4.826417 5.502912 7.206487 6.318643 4.272393 46 H 5.800073 6.802255 8.358603 6.287273 3.970752 47 H 5.429690 6.936712 8.818377 7.499609 5.132916 48 H 6.718213 8.072453 9.857066 7.990505 5.625084 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657502 6.246346 4.715463 0.000000 45 H 4.478291 7.181649 6.118511 1.767101 0.000000 46 H 3.371586 6.436949 6.187932 4.651612 4.331815 47 H 4.720293 6.816461 6.074749 4.766782 4.906348 48 H 3.315857 5.104032 4.705314 4.427656 4.776918 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389120 0.0704131 0.0657428 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6403067549 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6004549183 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= -0.000029 -0.000006 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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1665. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2240 260. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1665. Iteration 1 A^-1*A deviation from orthogonality is 3.58D-15 for 2746 2630. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000283 0.000005638 0.000002128 2 9 0.000002886 0.000004320 0.000001978 3 9 -0.000002736 -0.000002371 -0.000001258 4 8 -0.000001149 -0.000001296 -0.000000503 5 7 0.000004870 -0.000001195 0.000000119 6 7 0.000004635 -0.000003580 -0.000000635 7 7 0.000007130 -0.000002760 0.000000012 8 7 -0.000001390 0.000001287 0.000000204 9 7 -0.000003572 -0.000007458 -0.000003247 10 6 0.000006228 -0.000005156 -0.000001323 11 6 0.000006368 -0.000000925 0.000000215 12 6 0.000003124 0.000000506 0.000000590 13 6 0.000000298 0.000000802 0.000000248 14 6 -0.000001074 0.000003224 0.000001223 15 6 -0.000004036 0.000003322 0.000000823 16 6 -0.000001216 0.000003140 0.000000917 17 6 -0.000000245 0.000004025 0.000001467 18 6 -0.000001173 0.000001566 0.000000772 19 6 -0.000003371 -0.000005778 -0.000002818 20 6 -0.000001613 -0.000000211 -0.000000273 21 6 -0.000000835 -0.000000068 -0.000000137 22 6 -0.000001307 -0.000001868 -0.000000940 23 6 -0.000002630 -0.000003998 -0.000001807 24 6 -0.000003479 -0.000004243 -0.000001980 25 6 -0.000002854 -0.000002384 -0.000001216 26 6 0.000000228 0.000000877 0.000000226 27 6 -0.000001323 -0.000000805 -0.000000429 28 6 -0.000001279 -0.000000802 -0.000000404 29 6 -0.000000054 0.000001067 0.000000359 30 6 0.000001308 0.000002756 0.000001266 31 6 0.000001483 0.000002530 0.000001195 32 1 0.000006568 -0.000006634 -0.000001745 33 1 0.000006844 0.000000861 0.000001190 34 1 -0.000001273 -0.000001155 -0.000000661 35 1 -0.000000093 0.000004708 0.000001825 36 1 0.000000140 0.000004834 0.000001895 37 1 0.000000155 0.000001596 0.000000618 38 1 -0.000000781 -0.000001683 -0.000000770 39 1 -0.000004451 -0.000005827 -0.000002784 40 1 -0.000003517 -0.000002533 -0.000001424 41 1 -0.000002306 -0.000002210 -0.000001165 42 1 -0.000000164 0.000001073 0.000000363 43 1 0.000002411 0.000004159 0.000001880 44 1 0.000004058 0.000002291 0.000001395 45 1 0.000003124 0.000000088 0.000000406 46 1 -0.000005044 0.000001765 0.000000049 47 1 -0.000004971 0.000005016 0.000001313 48 1 -0.000004206 0.000003491 0.000000843 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007458 RMS 0.000002784 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 0.000000066 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= -1.82D-11 DEPred=-1.49D-11 R= 1.22D+00 Trust test= 1.22D+00 RLast= 7.67D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00197 0.00242 0.00295 0.00352 0.00696 Eigenvalues --- 0.00844 0.01113 0.01336 0.01684 0.01768 Eigenvalues --- 0.01834 0.01884 0.01946 0.02113 0.02123 Eigenvalues --- 0.02183 0.02192 0.02228 0.02236 0.02242 Eigenvalues --- 0.02247 0.02256 0.02262 0.02273 0.02282 Eigenvalues --- 0.02297 0.02308 0.02315 0.02322 0.02558 Eigenvalues --- 0.02612 0.02668 0.03151 0.03825 0.04674 Eigenvalues --- 0.04826 0.04976 0.05402 0.05465 0.05616 Eigenvalues --- 0.05696 0.05963 0.06045 0.06576 0.06931 Eigenvalues --- 0.07514 0.08302 0.08563 0.09619 0.12741 Eigenvalues --- 0.15505 0.15677 0.15864 0.15915 0.15980 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16012 Eigenvalues --- 0.16062 0.16126 0.16143 0.16360 0.16999 Eigenvalues --- 0.19113 0.19388 0.20541 0.22045 0.22263 Eigenvalues --- 0.22775 0.22995 0.23069 0.23597 0.23991 Eigenvalues --- 0.24156 0.24590 0.24937 0.24992 0.25099 Eigenvalues --- 0.25196 0.25522 0.25824 0.26161 0.26294 Eigenvalues --- 0.29397 0.30016 0.30491 0.31127 0.32662 Eigenvalues --- 0.33583 0.34313 0.34704 0.34952 0.35021 Eigenvalues --- 0.35089 0.35166 0.35343 0.35838 0.35949 Eigenvalues --- 0.35969 0.35993 0.36027 0.36059 0.36208 Eigenvalues --- 0.36399 0.36475 0.36592 0.36986 0.38491 Eigenvalues --- 0.39031 0.40226 0.41276 0.42234 0.42924 Eigenvalues --- 0.43314 0.43988 0.46115 0.46278 0.46818 Eigenvalues --- 0.47227 0.47570 0.47675 0.47926 0.48381 Eigenvalues --- 0.48861 0.49418 0.50145 0.52618 0.52819 Eigenvalues --- 0.53460 0.54011 0.54500 0.55958 0.60171 Eigenvalues --- 0.64118 0.67286 1.28559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-9.94560834D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97486700D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005185 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 -0.00000 0.00000 -0.00000 -0.00000 3.27145 R2 3.23498 0.00000 0.00000 0.00000 0.00000 3.23498 R3 2.56207 0.00000 0.00000 0.00000 0.00000 2.56207 R4 2.53989 -0.00000 0.00000 -0.00000 -0.00000 2.53989 R5 2.65512 -0.00000 0.00000 -0.00000 -0.00000 2.65512 R6 1.83791 -0.00000 0.00000 -0.00000 -0.00000 1.83791 R7 2.54863 0.00000 0.00000 -0.00000 -0.00000 2.54863 R8 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R9 2.72579 0.00000 0.00000 0.00000 0.00000 2.72579 R10 2.49241 -0.00000 0.00000 -0.00000 -0.00000 2.49241 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49187 -0.00000 0.00000 -0.00000 -0.00000 2.49187 R13 2.45953 0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60092 0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19096 0.00000 0.00000 0.00000 0.00000 2.19096 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92501 -0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 -0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05480 -0.00000 0.00000 0.00000 0.00000 2.05480 R21 2.94839 0.00000 0.00000 0.00000 0.00000 2.94839 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 -0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05907 -0.00000 0.00000 -0.00000 -0.00000 2.05907 R26 2.05670 -0.00000 0.00000 -0.00000 -0.00000 2.05670 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58397 -0.00000 0.00000 -0.00000 -0.00000 2.58397 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69667 -0.00000 0.00000 -0.00000 -0.00000 2.69667 R33 2.64352 -0.00000 0.00000 -0.00000 -0.00000 2.64352 R34 2.64236 0.00000 0.00000 -0.00000 -0.00000 2.64236 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64087 -0.00000 0.00000 -0.00000 -0.00000 2.64087 R40 2.61221 -0.00000 0.00000 -0.00000 -0.00000 2.61221 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62874 -0.00000 0.00000 -0.00000 -0.00000 2.62874 R44 2.62672 -0.00000 0.00000 -0.00000 -0.00000 2.62672 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85433 0.00000 0.00000 0.00000 0.00000 1.85433 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12737 0.00000 0.00000 0.00000 0.00000 2.12737 A5 2.23743 -0.00000 0.00000 -0.00000 -0.00000 2.23743 A6 1.78478 -0.00000 0.00000 -0.00000 -0.00000 1.78478 A7 1.78531 -0.00000 0.00000 -0.00000 -0.00000 1.78531 A8 1.95806 0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01154 0.00000 0.00000 0.00000 0.00000 2.01154 A10 2.12122 -0.00000 0.00000 0.00000 0.00000 2.12122 A11 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15039 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13894 0.00000 0.00000 -0.00000 -0.00000 2.13894 A14 2.21680 0.00000 0.00000 0.00000 0.00000 2.21680 A15 1.97138 0.00000 0.00000 0.00000 0.00000 1.97138 A16 1.87805 -0.00000 0.00000 -0.00000 -0.00000 1.87805 A17 1.88557 -0.00000 0.00000 0.00000 0.00000 1.88557 A18 1.93271 -0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89846 0.00000 0.00000 -0.00000 -0.00000 1.89845 A21 1.91363 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000310 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-3.821368D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902555 8.103166 6.706893 2 9 0 -1.698137 11.030758 3.033317 3 9 0 2.321077 9.169944 -0.074326 4 8 0 1.177349 8.315336 4.492187 5 7 0 1.079654 11.286619 4.980820 6 7 0 2.365382 11.070321 5.325851 7 7 0 2.158714 13.024947 4.211968 8 7 0 -0.480472 7.326273 6.511762 9 7 0 3.576945 4.014942 12.028670 10 6 0 2.968317 12.140046 4.844464 11 6 0 0.977392 12.448251 4.315471 12 6 0 0.046907 10.313770 5.240816 13 6 0 0.063495 9.133599 4.239441 14 6 0 -1.258086 8.319189 4.395831 15 6 0 -1.262390 7.089504 3.487056 16 6 0 -1.427845 7.895324 5.824275 17 6 0 -2.170504 7.374883 8.072263 18 6 0 -0.877181 7.027856 7.795468 19 6 0 2.820671 4.525116 11.313129 20 6 0 0.069114 6.385339 8.712502 21 6 0 -0.209261 6.270980 10.078639 22 6 0 0.686454 5.660059 10.934129 23 6 0 1.889781 5.153197 10.432596 24 6 0 2.181248 5.264636 9.070389 25 6 0 1.275611 5.875301 8.223206 26 6 0 0.192696 9.629686 2.811839 27 6 0 1.221307 9.171739 1.994940 28 6 0 1.317628 9.628101 0.693564 29 6 0 0.423901 10.533486 0.153347 30 6 0 -0.604489 11.000361 0.960165 31 6 0 -0.698079 10.542382 2.259016 32 1 0 4.028984 12.289425 4.960833 33 1 0 0.037698 12.824093 3.946457 34 1 0 0.992106 7.854235 5.328242 35 1 0 -2.085121 8.974974 4.125252 36 1 0 -2.727336 7.232251 8.981989 37 1 0 -1.127372 6.672968 10.482573 38 1 0 0.464662 5.578324 11.988098 39 1 0 3.110476 4.871929 8.683977 40 1 0 1.494732 5.956355 7.169137 41 1 0 1.937727 8.464937 2.381631 42 1 0 0.534368 10.864953 -0.868180 43 1 0 -1.329090 11.713537 0.596350 44 1 0 -0.907569 10.831481 5.209367 45 1 0 0.199095 9.920978 6.243256 46 1 0 -0.411921 6.452162 3.721633 47 1 0 -2.177880 6.517971 3.627569 48 1 0 -1.197562 7.387329 2.442083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849389 0.000000 3 F 8.626081 5.410560 0.000000 4 O 4.647101 4.215477 4.784507 0.000000 5 N 5.382535 3.402111 5.619248 3.012778 0.000000 6 N 6.201810 4.665777 5.724972 3.113898 1.348676 7 N 7.487657 4.499034 5.767124 4.818924 2.185700 8 N 2.551103 5.225467 7.390829 2.793796 4.523507 9 N 9.328387 12.568395 13.214906 9.002778 10.430049 10 C 7.364249 5.127043 5.782294 4.237932 2.077011 11 C 6.297034 3.288110 5.641197 4.141521 1.342585 12 C 3.966797 2.903843 5.893294 2.414970 1.442428 13 C 3.993440 2.856099 4.868940 1.405029 2.493535 14 C 2.844636 3.066382 5.789343 2.437343 3.822680 15 C 3.752998 3.991146 5.463782 2.909515 5.033118 16 C 1.731179 4.206359 7.104405 2.955995 4.301145 17 C 1.711879 6.243360 9.474358 4.990944 5.951658 18 C 2.538391 6.274973 8.760768 4.097604 5.467038 19 C 8.171607 11.458547 12.308458 7.974429 9.425879 20 C 3.975452 7.546936 9.488609 4.771177 6.242530 21 C 4.688220 8.631848 10.857683 6.108233 7.266752 22 C 6.059644 9.846498 11.669505 6.984990 8.200894 23 C 6.749050 10.107830 11.256806 6.767211 8.246031 24 C 6.283981 9.205653 9.944687 5.592362 7.362225 25 C 4.971887 7.896637 8.988699 4.459140 6.311405 26 C 5.204064 2.363748 3.615427 2.349602 2.869948 27 C 6.352211 3.613493 2.343365 2.640379 3.661729 28 C 7.503032 4.066538 1.344051 4.021513 4.603029 29 C 7.740848 3.611724 2.347415 4.930863 4.929677 30 C 6.833719 2.344130 3.602712 4.781159 4.368518 31 C 5.531103 1.355791 4.055043 3.669335 3.335032 32 H 8.283701 6.172477 6.164489 4.913739 3.115215 33 H 6.209045 2.657631 5.893498 4.682469 2.125889 34 H 4.138965 4.753356 5.717079 0.972583 3.451032 35 H 2.844840 2.359731 6.090078 3.348652 4.011421 36 H 2.442389 7.132645 10.547890 6.047972 6.851309 37 H 4.410499 8.649135 11.383093 6.625243 7.511726 38 H 6.753081 10.704898 12.721953 8.011731 9.058962 39 H 7.106778 9.642816 9.787949 5.758918 7.680225 40 H 4.915140 7.283474 7.967293 3.582120 5.776914 41 H 6.501315 4.497515 2.583740 2.248334 3.931153 42 H 8.764795 4.498138 2.587584 5.970553 5.889477 43 H 7.269752 2.557575 4.499266 5.745220 5.020746 44 H 3.696789 2.323770 6.411105 3.345477 2.051448 45 H 3.624862 3.890349 6.706617 2.569302 2.057694 46 H 4.223843 4.805380 5.409706 2.567285 5.213667 47 H 3.538394 4.576957 6.401375 3.903287 5.931511 48 H 4.648443 3.724877 4.678766 3.271747 5.180286 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850069 6.687992 0.000000 9 N 9.806836 12.012176 7.606827 0.000000 10 C 1.318929 1.355934 6.151945 10.862805 0.000000 11 C 2.201380 1.318640 5.760531 11.720571 2.082932 12 C 2.440272 3.587302 3.289159 9.910164 3.467998 13 C 3.198416 4.419647 2.953941 9.960776 4.224070 14 C 4.643618 5.818288 2.463276 10.008211 5.715129 15 C 5.691116 6.889044 3.133097 10.287432 6.726768 16 C 4.971681 6.463433 1.301527 8.865653 6.189017 17 C 6.463228 8.097360 2.300812 7.744387 7.715760 18 C 5.740623 7.617298 1.376347 6.843748 7.044910 19 C 8.882258 11.095575 6.465071 1.159408 9.992626 20 C 6.220234 8.288885 2.455740 5.377790 7.515567 21 C 7.228517 9.254252 3.729585 4.819510 8.481716 22 C 7.971356 10.079512 4.867783 3.501338 9.180476 23 C 7.830543 10.036582 5.070828 2.586425 9.011465 24 C 6.910966 9.155719 4.228672 3.501590 8.108587 25 C 6.047356 8.245443 2.849243 4.820646 7.316295 26 C 3.621637 4.165739 4.410023 11.310547 4.258819 27 C 4.001061 4.543253 5.167541 11.524640 4.470198 28 C 4.963453 4.962373 6.510223 12.848996 5.124901 29 C 5.550886 5.068467 7.178687 13.908860 5.573300 30 C 5.280553 4.723183 6.658418 13.740169 5.399222 31 C 4.366805 4.258921 5.336343 12.503177 4.762302 32 H 2.094521 2.144691 6.882837 10.891543 1.077437 33 H 3.224369 2.146985 6.088950 12.467941 3.140519 34 H 3.497013 5.416945 1.961619 8.143543 4.744220 35 H 5.063487 5.866850 3.314897 10.914436 6.006012 36 H 7.350777 8.954435 3.340548 7.705666 8.581726 37 H 7.624162 9.511387 4.075860 5.620153 8.857307 38 H 8.840832 10.899092 5.825707 3.483119 10.017783 39 H 7.088882 9.347535 4.861813 3.484106 8.221167 40 H 5.505306 7.690950 2.492037 5.632029 6.768574 41 H 3.954662 4.918603 4.919575 10.749644 4.542476 42 H 6.462260 5.754300 8.247163 14.916724 6.339106 43 H 6.035813 5.192039 7.413524 14.629952 6.057730 44 H 3.283721 3.899768 3.763659 10.633859 4.107065 45 H 2.618287 4.195338 2.695626 8.930965 3.814377 46 H 5.622662 7.074609 2.924652 9.531944 6.711094 47 H 6.652014 7.841448 3.442836 10.486261 7.718283 48 H 5.880061 6.795573 4.132824 11.228159 6.761235 11 12 13 14 15 11 C 0.000000 12 C 2.505608 0.000000 13 C 3.439172 1.547847 0.000000 14 C 4.696059 2.528904 1.560223 0.000000 15 C 5.866776 3.896899 2.549976 1.529057 0.000000 16 C 5.365706 2.892093 2.503821 1.499644 2.477764 17 C 7.054204 4.644466 4.772249 3.903893 4.682973 18 C 6.703021 4.263498 4.238438 3.656523 4.326037 19 C 10.730375 8.836021 8.881283 8.881456 9.192109 20 C 7.544385 5.242677 5.249880 4.912727 5.438201 21 C 8.531173 6.309857 6.508856 6.131027 6.725178 22 C 9.485295 7.381047 7.567853 7.321308 7.829444 23 C 9.563967 7.548660 7.585123 7.508336 7.869307 24 C 8.698439 6.686912 6.541545 6.558262 6.808993 25 C 7.652646 5.486745 5.287354 5.200097 5.508797 26 C 3.289524 2.527677 1.516853 2.516188 3.004284 27 C 4.022423 3.635816 2.525820 3.555068 3.568034 28 C 4.602957 4.770992 3.793498 4.696204 4.572152 29 C 4.614754 5.106147 4.334252 5.072559 5.081162 30 C 3.982061 4.384027 3.832056 4.406775 4.702427 31 C 3.266274 3.081947 2.546909 3.134035 3.707951 32 H 3.123128 4.454047 5.119057 6.635895 7.563718 33 H 1.077244 2.824389 3.702195 4.709050 5.898033 34 H 4.704349 2.636352 1.919526 2.479705 3.009573 35 H 4.634525 2.753616 2.157487 1.089612 2.153875 36 H 7.918842 5.584672 5.821995 4.936900 5.688649 37 H 8.707300 6.489252 6.815392 6.306787 7.009207 38 H 10.311546 8.253774 8.534788 8.253649 8.805344 39 H 9.001919 7.131230 6.870213 7.025392 7.144758 40 H 7.110258 4.980129 4.552630 4.566423 4.737453 41 H 4.530869 3.894653 2.722372 3.780405 3.654385 42 H 5.438138 6.153149 5.413603 6.115849 6.037420 43 H 4.437514 5.042200 4.676268 5.095360 5.453652 44 H 2.639332 1.086296 2.183237 2.663890 4.134567 45 H 3.272493 1.087352 2.157227 2.846416 4.213054 46 H 6.183520 4.174980 2.772048 2.157853 1.088361 47 H 6.752568 4.686185 3.498522 2.163478 1.088355 48 H 5.818327 4.236232 2.805391 2.165446 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424016 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715938 6.598197 5.684342 0.000000 20 C 3.586474 2.530809 1.466033 4.218383 0.000000 21 C 4.714133 3.015066 2.496367 3.708435 1.398893 22 C 5.964669 4.392392 3.763909 2.446756 2.417182 23 C 6.305753 5.195477 4.257331 1.427017 2.791367 24 C 5.521171 4.938334 3.753446 2.446555 2.417678 25 C 4.140536 3.761282 2.479083 3.709155 1.398278 26 C 3.835223 6.192004 5.722824 10.258402 6.734901 27 C 4.828152 7.187972 6.530392 10.534596 7.363234 28 C 6.071601 8.466951 7.874992 11.877489 8.739431 29 C 6.522905 8.911619 8.507895 12.899060 9.517990 30 C 5.829128 8.135013 7.910532 12.682443 9.047148 31 C 4.500061 6.781956 6.560204 11.426550 7.714731 32 H 7.059082 8.501022 7.732380 10.104265 8.038272 33 H 5.474192 7.182780 7.017710 11.440533 8.010850 34 H 2.470607 4.214444 3.203801 7.088409 3.802996 35 H 2.117625 4.259868 4.326762 9.774129 5.691203 36 H 3.478434 1.076107 2.207416 6.598724 2.934283 37 H 4.825368 2.718530 2.721962 4.570573 2.155798 38 H 6.851480 5.050296 4.634634 2.667510 3.396655 39 H 6.157529 5.876030 4.619402 2.667716 3.397220 40 H 3.756289 4.032594 2.677009 4.580308 2.144385 41 H 4.848023 7.102751 6.268855 9.801706 6.920720 42 H 7.580101 9.971381 9.579905 13.921386 10.586447 43 H 6.474543 8.684537 8.601577 13.555193 9.809006 44 H 3.044637 4.662537 4.599609 9.535508 5.744044 45 H 2.631682 3.929741 3.455124 7.854400 4.314489 46 H 2.745164 4.782469 4.140534 8.473132 5.014442 47 H 2.699106 4.526550 4.395815 9.382154 5.560856 48 H 3.427873 5.713641 5.374997 10.150562 6.475075 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782773 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015538 9.053913 8.999722 7.885268 6.674654 27 C 8.706728 9.619099 9.369609 8.139344 7.047039 28 C 10.083713 11.000587 10.733167 9.484560 8.413132 29 C 10.820410 11.834039 11.694412 10.505365 9.356641 30 C 10.279582 11.387067 11.407789 10.316715 9.085856 31 C 8.923582 10.050452 10.126586 9.085149 7.826152 32 H 8.965284 9.528969 9.243491 8.345672 7.704877 33 H 8.978191 10.028550 10.214835 9.380558 8.252801 34 H 5.149392 6.027752 5.844301 4.703589 3.518149 35 H 6.802444 8.064185 8.377852 7.511517 6.139684 36 H 2.909877 4.235162 5.267304 5.288999 4.294257 37 H 1.080596 2.125995 3.378671 3.863241 3.393426 38 H 2.140089 1.080150 2.152042 3.399719 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383976 2.136478 1.079651 41 H 8.286551 9.087257 8.705628 7.418943 6.424065 42 H 11.894974 12.899944 12.734553 11.526097 10.397085 43 H 10.990416 12.148115 12.253609 11.212499 9.951804 44 H 6.707876 7.877653 8.206716 7.445673 6.197840 45 H 5.310310 6.355882 6.568160 5.796821 4.631047 46 H 6.362815 7.338525 7.212639 6.061678 4.841972 47 H 6.749279 7.894697 8.044680 7.084994 5.784419 48 H 7.780742 8.868360 8.852758 7.736706 6.467163 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425216 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390002 2.373276 2.711019 2.385951 1.380405 32 H 5.139016 5.138047 5.713464 6.260340 6.255885 33 H 3.393467 4.306859 4.736443 4.447889 3.557575 34 H 3.181756 3.591553 4.973209 5.854979 5.614919 35 H 2.709641 3.938199 4.876655 4.949766 4.038841 36 H 7.234987 8.256649 9.528894 9.938480 9.113440 37 H 8.326160 9.154238 10.513589 11.135662 10.472630 38 H 10.034502 10.646519 12.028913 12.830301 12.335188 39 H 8.101339 8.173160 9.470067 10.585016 10.536409 40 H 5.845914 6.098014 7.446216 8.445006 8.270433 41 H 2.141694 1.078126 2.141738 3.396441 3.861580 42 H 3.896814 3.396515 2.140641 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898799 4.197546 5.176109 5.236884 4.263343 45 H 3.443765 4.433336 5.668860 6.124761 5.451776 46 H 3.360052 3.611787 4.716687 5.485296 5.324369 47 H 3.995975 4.611121 5.522669 5.913023 5.448157 48 H 2.664151 3.038912 3.795334 4.214945 3.949913 31 32 33 34 35 31 C 0.000000 32 H 5.718137 0.000000 33 H 2.931728 4.152732 0.000000 34 H 4.416221 5.387812 5.245923 0.000000 35 H 2.804192 7.004716 4.399323 3.488921 0.000000 36 H 7.763583 9.348399 8.016901 5.250808 5.199752 37 H 9.098547 9.413937 9.050665 5.696903 6.828766 38 H 10.984028 10.350155 10.832887 7.057737 8.936608 39 H 9.377593 8.350132 9.753100 4.964131 8.038107 40 H 7.067486 7.169855 7.724923 2.691371 5.585037 41 H 3.358316 5.064815 5.006100 3.154311 4.414029 42 H 3.376734 6.943979 5.221651 6.904317 5.947109 43 H 2.129375 6.934646 3.784794 6.532455 4.530393 44 H 2.971874 5.153341 2.541451 3.533679 2.451235 45 H 4.131009 4.682115 3.705322 2.395317 3.255535 46 H 4.353279 7.438474 6.391730 2.553095 3.054028 47 H 4.500959 8.579768 6.691610 3.837539 2.508616 48 H 3.199587 7.595487 5.774721 3.652747 2.478191 36 37 38 39 40 36 H 0.000000 37 H 2.263721 0.000000 38 H 4.686258 2.449372 0.000000 39 H 6.303965 4.943486 4.291451 0.000000 40 H 4.768669 4.285770 4.942301 2.466039 0.000000 41 H 8.176005 8.844843 10.138376 7.348783 5.423048 42 H 10.993684 12.213669 13.900978 11.567038 9.466525 43 H 9.610201 11.098894 13.062554 11.485951 9.182628 44 H 5.522562 6.719245 8.685037 7.983349 5.777422 45 H 4.826376 5.502808 7.206412 6.318715 4.272490 46 H 5.800089 6.802275 8.358615 6.287231 3.970697 47 H 5.429725 6.936763 8.818413 7.499562 5.132855 48 H 6.718231 8.072467 9.857073 7.990473 5.625049 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657503 6.246349 4.715467 0.000000 45 H 4.478287 7.181645 6.118510 1.767101 0.000000 46 H 3.371604 6.436969 6.187945 4.651608 4.331814 47 H 4.720302 6.816473 6.074754 4.766775 4.906352 48 H 3.315860 5.104047 4.705327 4.427656 4.776918 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389125 0.0704130 0.0657430 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6411916101 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6013397579 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= 0.000046 0.000014 -0.000020 Rot= 1.000000 -0.000001 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2894. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1363 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2894. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 1362 9. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 -0.000000073 0.000005631 0.000002328 2 9 0.000002930 0.000004230 0.000002012 3 9 -0.000002650 -0.000002448 -0.000001303 4 8 -0.000000683 -0.000001435 -0.000000749 5 7 0.000004373 -0.000001314 0.000000320 6 7 0.000004531 -0.000003912 -0.000001214 7 7 0.000007788 -0.000003433 -0.000000671 8 7 -0.000001517 0.000001248 0.000000193 9 7 -0.000003676 -0.000007422 -0.000003364 10 6 0.000006041 -0.000003925 -0.000000627 11 6 0.000006434 -0.000001287 0.000000550 12 6 0.000003234 0.000000712 0.000000594 13 6 -0.000000280 0.000000905 0.000000360 14 6 -0.000000886 0.000003288 0.000000893 15 6 -0.000004095 0.000003425 0.000000813 16 6 -0.000000601 0.000003055 0.000001500 17 6 -0.000000381 0.000004033 0.000001522 18 6 -0.000001059 0.000001847 0.000000316 19 6 -0.000003209 -0.000005819 -0.000002665 20 6 -0.000001647 -0.000000289 -0.000000383 21 6 -0.000000916 -0.000000040 0.000000044 22 6 -0.000001420 -0.000001941 -0.000000909 23 6 -0.000002574 -0.000004053 -0.000001785 24 6 -0.000003421 -0.000004133 -0.000001994 25 6 -0.000002829 -0.000002365 -0.000001382 26 6 0.000000196 0.000000755 0.000000475 27 6 -0.000001161 -0.000000957 -0.000000435 28 6 -0.000001554 -0.000000512 -0.000000563 29 6 0.000000062 0.000000934 0.000000403 30 6 0.000001360 0.000002723 0.000001320 31 6 0.000001290 0.000002776 0.000001023 32 1 0.000006532 -0.000006709 -0.000001768 33 1 0.000006801 0.000001074 0.000001216 34 1 -0.000001432 -0.000001241 -0.000000558 35 1 -0.000000139 0.000004716 0.000001791 36 1 0.000000098 0.000004810 0.000001873 37 1 0.000000132 0.000001471 0.000000606 38 1 -0.000000837 -0.000001732 -0.000000758 39 1 -0.000004393 -0.000005786 -0.000002812 40 1 -0.000003473 -0.000002480 -0.000001381 41 1 -0.000002272 -0.000002261 -0.000001115 42 1 -0.000000178 0.000001047 0.000000416 43 1 0.000002423 0.000004136 0.000001904 44 1 0.000004074 0.000002380 0.000001434 45 1 0.000003156 0.000000026 0.000000358 46 1 -0.000004972 0.000001758 0.000000076 47 1 -0.000004942 0.000005053 0.000001333 48 1 -0.000004185 0.000003457 0.000000761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007788 RMS 0.000002785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000364 RMS 0.000000104 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= 3.14D-11 DEPred=-3.82D-11 R=-8.21D-01 Trust test=-8.21D-01 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 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 0.00237 0.00330 0.00355 0.00688 Eigenvalues --- 0.00852 0.01118 0.01350 0.01682 0.01769 Eigenvalues --- 0.01829 0.01880 0.01948 0.02114 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02239 0.02243 Eigenvalues --- 0.02247 0.02256 0.02264 0.02274 0.02282 Eigenvalues --- 0.02297 0.02308 0.02315 0.02322 0.02558 Eigenvalues --- 0.02613 0.02661 0.03200 0.03827 0.04681 Eigenvalues --- 0.04828 0.04957 0.05390 0.05469 0.05616 Eigenvalues --- 0.05697 0.05973 0.05990 0.06587 0.06884 Eigenvalues --- 0.07547 0.08329 0.08566 0.09613 0.12743 Eigenvalues --- 0.15504 0.15689 0.15844 0.15903 0.15981 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16013 Eigenvalues --- 0.16064 0.16120 0.16140 0.16369 0.16993 Eigenvalues --- 0.19070 0.19413 0.20493 0.22043 0.22233 Eigenvalues --- 0.22789 0.22964 0.23052 0.23599 0.23983 Eigenvalues --- 0.24123 0.24581 0.24938 0.24993 0.25102 Eigenvalues --- 0.25180 0.25584 0.25839 0.26148 0.26306 Eigenvalues --- 0.29413 0.30033 0.30510 0.31117 0.32663 Eigenvalues --- 0.33615 0.34327 0.34707 0.34952 0.35020 Eigenvalues --- 0.35087 0.35179 0.35342 0.35839 0.35949 Eigenvalues --- 0.35969 0.35993 0.36028 0.36062 0.36213 Eigenvalues --- 0.36398 0.36474 0.36584 0.36982 0.38458 Eigenvalues --- 0.39033 0.40241 0.41297 0.42238 0.42919 Eigenvalues --- 0.43272 0.43999 0.46113 0.46285 0.46840 Eigenvalues --- 0.47242 0.47578 0.47679 0.47943 0.48401 Eigenvalues --- 0.48861 0.49456 0.50177 0.52605 0.52794 Eigenvalues --- 0.53464 0.54033 0.54532 0.55880 0.60145 Eigenvalues --- 0.64056 0.67240 1.28586 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-2.20910634D-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: 0.42083 0.57917 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003060 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27145 0.00000 0.00000 -0.00000 0.00000 3.27145 R2 3.23498 -0.00000 -0.00000 -0.00000 -0.00000 3.23498 R3 2.56207 -0.00000 -0.00000 -0.00000 -0.00000 2.56207 R4 2.53989 0.00000 0.00000 0.00000 0.00000 2.53989 R5 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R6 1.83791 0.00000 0.00000 0.00000 0.00000 1.83791 R7 2.54863 -0.00000 0.00000 0.00000 0.00000 2.54863 R8 2.53712 -0.00000 -0.00000 -0.00000 -0.00000 2.53712 R9 2.72579 -0.00000 -0.00000 -0.00000 -0.00000 2.72579 R10 2.49241 0.00000 0.00000 0.00000 0.00000 2.49241 R11 2.56234 -0.00000 -0.00000 -0.00000 -0.00000 2.56234 R12 2.49187 0.00000 0.00000 0.00000 0.00000 2.49187 R13 2.45953 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-0.00000 -0.00100 D115 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D116 -3.14157 0.00000 0.00000 -0.00000 0.00000 -3.14157 D117 -0.00453 -0.00000 -0.00000 0.00000 -0.00000 -0.00453 D118 3.13423 0.00000 0.00000 0.00000 0.00000 3.13423 D119 3.14144 -0.00000 -0.00000 -0.00000 -0.00000 3.14144 D120 -0.00298 -0.00000 0.00000 -0.00000 0.00000 -0.00298 D121 3.12265 0.00000 0.00000 -0.00000 -0.00000 3.12265 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13695 -0.00000 0.00000 0.00000 0.00000 -3.13695 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000178 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-5.307413D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902562 8.103159 6.706895 2 9 0 -1.698138 11.030768 3.033316 3 9 0 2.321059 9.169924 -0.074333 4 8 0 1.177345 8.315342 4.492188 5 7 0 1.079666 11.286618 4.980820 6 7 0 2.365388 11.070317 5.325872 7 7 0 2.158750 13.024925 4.211955 8 7 0 -0.480472 7.326284 6.511767 9 7 0 3.576954 4.014953 12.028669 10 6 0 2.968337 12.140030 4.844479 11 6 0 0.977423 12.448240 4.315451 12 6 0 0.046909 10.313779 5.240814 13 6 0 0.063491 9.133606 4.239442 14 6 0 -1.258090 8.319200 4.395836 15 6 0 -1.262399 7.089514 3.487062 16 6 0 -1.427847 7.895332 5.824281 17 6 0 -2.170511 7.374872 8.072263 18 6 0 -0.877184 7.027856 7.795470 19 6 0 2.820677 4.525125 11.313128 20 6 0 0.069113 6.385340 8.712503 21 6 0 -0.209284 6.270932 10.078632 22 6 0 0.686433 5.660013 10.934121 23 6 0 1.889786 5.153203 10.432597 24 6 0 2.181274 5.264690 9.070399 25 6 0 1.275634 5.875352 8.223216 26 6 0 0.192690 9.629688 2.811837 27 6 0 1.221296 9.171733 1.994937 28 6 0 1.317614 9.628089 0.693559 29 6 0 0.423889 10.533474 0.153341 30 6 0 -0.604497 11.000357 0.960161 31 6 0 -0.698083 10.542385 2.259014 32 1 0 4.029003 12.289403 4.960861 33 1 0 0.037737 12.824085 3.946419 34 1 0 0.992102 7.854243 5.328244 35 1 0 -2.085125 8.974985 4.125260 36 1 0 -2.727344 7.232233 8.981987 37 1 0 -1.127416 6.672878 10.482561 38 1 0 0.464622 5.578241 11.988084 39 1 0 3.110522 4.872023 8.683992 40 1 0 1.494774 5.956442 7.169153 41 1 0 1.937714 8.464930 2.381629 42 1 0 0.534353 10.864936 -0.868188 43 1 0 -1.329097 11.713534 0.596344 44 1 0 -0.907563 10.831498 5.209362 45 1 0 0.199091 9.920988 6.243255 46 1 0 -0.411929 6.452171 3.721636 47 1 0 -2.177889 6.517982 3.627580 48 1 0 -1.197576 7.387338 2.442089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849403 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647105 4.215477 4.784506 0.000000 5 N 5.382554 3.402120 5.619254 3.012770 0.000000 6 N 6.201817 4.665792 5.725004 3.113897 1.348677 7 N 7.487682 4.499048 5.767117 4.818906 2.185701 8 N 2.551103 5.225470 7.390825 2.793796 4.523503 9 N 9.328388 12.568398 13.214902 9.002778 10.430040 10 C 7.364263 5.127061 5.782319 4.237923 2.077012 11 C 6.297063 3.288118 5.641180 4.141503 1.342585 12 C 3.966814 2.903844 5.893296 2.414969 1.442428 13 C 3.993447 2.856098 4.868940 1.405029 2.493534 14 C 2.844636 3.066384 5.789339 2.437343 3.822680 15 C 3.752990 3.991145 5.463773 2.909516 5.033117 16 C 1.731179 4.206364 7.104402 2.955995 4.301147 17 C 1.711879 6.243372 9.474356 4.990948 5.951674 18 C 2.538391 6.274981 8.760765 4.097607 5.467044 19 C 8.171608 11.458550 12.308454 7.974429 9.425871 20 C 3.975452 7.546943 9.488606 4.771179 6.242532 21 C 4.688220 8.631871 10.857692 6.108249 7.266786 22 C 6.059644 9.846517 11.669513 6.985003 8.200921 23 C 6.749051 10.107834 11.256803 6.767211 8.246026 24 C 6.283983 9.205642 9.944672 5.592349 7.362188 25 C 4.971889 7.896626 8.988683 4.459124 6.311366 26 C 5.204070 2.363748 3.615427 2.349602 2.869953 27 C 6.352212 3.613493 2.343365 2.640378 3.661734 28 C 7.503033 4.066538 1.344051 4.021513 4.603037 29 C 7.740851 3.611724 2.347415 4.930862 4.929688 30 C 6.833726 2.344130 3.602713 4.781159 4.368530 31 C 5.531111 1.355791 4.055043 3.669335 3.335042 32 H 8.283710 6.172498 6.164528 4.913732 3.115215 33 H 6.209084 2.657631 5.893463 4.682450 2.125889 34 H 4.138966 4.753356 5.717077 0.972583 3.451025 35 H 2.844841 2.359734 6.090077 3.348653 4.011425 36 H 2.442388 7.132659 10.547888 6.047976 6.851329 37 H 4.410499 8.649173 11.383112 6.625269 7.511789 38 H 6.753081 10.704927 12.721967 8.011751 9.059007 39 H 7.106780 9.642794 9.787924 5.758892 7.680162 40 H 4.915144 7.283448 7.967264 3.582082 5.776841 41 H 6.501314 4.497515 2.583741 2.248332 3.931154 42 H 8.764798 4.498138 2.587584 5.970553 5.889489 43 H 7.269761 2.557575 4.499266 5.745220 5.020759 44 H 3.696818 2.323767 6.411104 3.345478 2.051449 45 H 3.624875 3.890347 6.706621 2.569303 2.057693 46 H 4.223835 4.805379 5.409693 2.567285 5.213663 47 H 3.538378 4.576959 6.401365 3.903287 5.931511 48 H 4.648435 3.724875 4.678758 3.271750 5.180287 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850057 6.687985 0.000000 9 N 9.806811 12.012157 7.606827 0.000000 10 C 1.318929 1.355934 6.151933 10.862774 0.000000 11 C 2.201379 1.318640 5.760529 11.720564 2.082932 12 C 2.440272 3.587302 3.289161 9.910166 3.467998 13 C 3.198422 4.419641 2.953942 9.960777 4.224072 14 C 4.643619 5.818287 2.463277 10.008212 5.715130 15 C 5.691120 6.889038 3.133099 10.287434 6.726769 16 C 4.971676 6.463435 1.301527 8.865653 6.189015 17 C 6.463231 8.097381 2.300812 7.744388 7.715768 18 C 5.740616 7.617304 1.376348 6.843748 7.044906 19 C 8.882233 11.095559 6.465072 1.159408 9.992597 20 C 6.220222 8.288885 2.455740 5.377791 7.515555 21 C 7.228537 9.254291 3.729589 4.819511 8.481741 22 C 7.971369 10.079542 4.867786 3.501338 9.180492 23 C 7.830521 10.036570 5.070829 2.586425 9.011441 24 C 6.910910 9.155666 4.228671 3.501589 8.108524 25 C 6.047299 8.245393 2.849240 4.820646 7.316235 26 C 3.621657 4.165736 4.410022 11.310547 4.258834 27 C 4.001086 4.543245 5.167539 11.524638 4.470215 28 C 4.963484 4.962370 6.510221 12.848993 5.124927 29 C 5.550919 5.068473 7.178686 13.908859 5.573331 30 C 5.280582 4.723196 6.658418 13.740170 5.399253 31 C 4.366828 4.258930 5.336344 12.503178 4.762325 32 H 2.094521 2.144691 6.882821 10.891500 1.077437 33 H 3.224369 2.146985 6.088955 12.467944 3.140519 34 H 3.497006 5.416930 1.961617 8.143544 4.744208 35 H 5.063491 5.866856 3.314897 10.914436 6.006019 36 H 7.350781 8.954463 3.340548 7.705669 8.581738 37 H 7.624211 9.511462 4.075866 5.620152 8.857365 38 H 8.840864 10.899145 5.825710 3.483119 10.017821 39 H 7.088796 9.347449 4.861810 3.484106 8.221070 40 H 5.505213 7.690861 2.492032 5.632028 6.768475 41 H 3.954683 4.918588 4.919572 10.749641 4.542486 42 H 6.462294 5.754309 8.247162 14.916722 6.339141 43 H 6.035841 5.192057 7.413525 14.629953 6.057762 44 H 3.283719 3.899771 3.763668 10.633867 4.107066 45 H 2.618280 4.195339 2.695625 8.930969 3.814373 46 H 5.622662 7.074595 2.924655 9.531947 6.711089 47 H 6.652016 7.841444 3.442835 10.486261 7.718284 48 H 5.880072 6.795568 4.132826 11.228162 6.761242 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439163 1.547847 0.000000 14 C 4.696057 2.528904 1.560222 0.000000 15 C 5.866769 3.896899 2.549975 1.529057 0.000000 16 C 5.365711 2.892097 2.503823 1.499645 2.477763 17 C 7.054232 4.644484 4.772256 3.903893 4.682965 18 C 6.703034 4.263509 4.238442 3.656524 4.326034 19 C 10.730370 8.836024 8.881285 8.881457 9.192111 20 C 7.544392 5.242686 5.249883 4.912727 5.438199 21 C 8.531216 6.309891 6.508874 6.131032 6.725170 22 C 9.485330 7.381075 7.567868 7.321311 7.829438 23 C 9.563966 7.548665 7.585125 7.508337 7.869308 24 C 8.698400 6.686892 6.541533 6.558260 6.809002 25 C 7.652609 5.486723 5.287340 5.200094 5.508807 26 C 3.289513 2.527678 1.516853 2.516187 3.004280 27 C 4.022406 3.635817 2.525820 3.555065 3.568027 28 C 4.602943 4.770995 3.793498 4.696201 4.572143 29 C 4.614747 5.106150 4.334252 5.072557 5.081155 30 C 3.982061 4.384029 3.832056 4.406774 4.702421 31 C 3.266273 3.081948 2.546910 3.134034 3.707948 32 H 3.123128 4.454047 5.119061 6.635896 7.563720 33 H 1.077244 2.824390 3.702183 4.709049 5.898023 34 H 4.704336 2.636352 1.919526 2.479703 3.009573 35 H 4.634530 2.753616 2.157487 1.089612 2.153875 36 H 7.918875 5.584692 5.822003 4.936900 5.688640 37 H 8.707377 6.489308 6.815423 6.306796 7.009195 38 H 10.311603 8.253815 8.534810 8.253654 8.805334 39 H 9.001851 7.131192 6.870190 7.025387 7.144772 40 H 7.110184 4.980079 4.552598 4.566417 4.737473 41 H 4.530849 3.894654 2.722372 3.780401 3.654378 42 H 5.438131 6.153152 5.413603 6.115847 6.037412 43 H 4.437519 5.042202 4.676269 5.095360 5.453647 44 H 2.639337 1.086296 2.183238 2.663895 4.134571 45 H 3.272496 1.087351 2.157227 2.846412 4.213052 46 H 6.183507 4.174979 2.772046 2.157853 1.088361 47 H 6.752564 4.686185 3.498521 2.163478 1.088354 48 H 5.818319 4.236232 2.805391 2.165446 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715938 6.598199 5.684343 0.000000 20 C 3.586474 2.530809 1.466033 4.218383 0.000000 21 C 4.714135 3.015064 2.496367 3.708435 1.398893 22 C 5.964670 4.392391 3.763910 2.446757 2.417182 23 C 6.305754 5.195478 4.257332 1.427017 2.791367 24 C 5.521169 4.938337 3.753446 2.446555 2.417678 25 C 4.140534 3.761285 2.479084 3.709155 1.398279 26 C 3.835224 6.192010 5.722828 10.258403 6.734903 27 C 4.828150 7.187973 6.530392 10.534594 7.363233 28 C 6.071599 8.466952 7.874992 11.877487 8.739430 29 C 6.522905 8.911622 8.507896 12.899059 9.517991 30 C 5.829129 8.135019 7.910536 12.682444 9.047151 31 C 4.500064 6.781965 6.560209 11.426552 7.714735 32 H 7.059076 8.501024 7.732370 10.104225 8.038253 33 H 5.474204 7.182818 7.017731 11.440538 8.010867 34 H 2.470606 4.214446 3.203802 7.088410 3.802998 35 H 2.117625 4.259869 4.326763 9.774129 5.691204 36 H 3.478433 1.076107 2.207416 6.598727 2.934284 37 H 4.825374 2.718525 2.721963 4.570572 2.155799 38 H 6.851483 5.050293 4.634634 2.667511 3.396655 39 H 6.157527 5.876033 4.619402 2.667716 3.397220 40 H 3.756287 4.032600 2.677010 4.580308 2.144386 41 H 4.848020 7.102750 6.268853 9.801703 6.920718 42 H 7.580100 9.971384 9.579906 13.921385 10.586448 43 H 6.474545 8.684545 8.601582 13.555195 9.809010 44 H 3.044650 4.662564 4.599628 9.535517 5.744059 45 H 2.631682 3.929757 3.455134 7.854404 4.314498 46 H 2.745163 4.782462 4.140532 8.473135 5.014441 47 H 2.699103 4.526536 4.395807 9.382153 5.560850 48 H 3.427872 5.713634 5.374995 10.150565 6.475075 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015555 9.053927 8.999723 7.885256 6.674640 27 C 8.706740 9.619109 9.369608 8.139330 7.047023 28 C 10.083725 11.000597 10.733166 9.484545 8.413117 29 C 10.820424 11.834051 11.694412 10.505351 9.356627 30 C 10.279599 11.387083 11.407791 10.316703 9.085843 31 C 8.923601 10.050469 10.126589 9.085137 7.826140 32 H 8.965302 9.528977 9.243456 8.345597 7.704807 33 H 8.978244 10.028595 10.214843 9.380531 8.252774 34 H 5.149406 6.027764 5.844302 4.703577 3.518134 35 H 6.802449 8.064190 8.377853 7.511514 6.139680 36 H 2.909872 4.235159 5.267307 5.289005 4.294263 37 H 1.080595 2.125994 3.378671 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399719 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136478 1.079651 41 H 8.286560 9.087265 8.705626 7.418928 6.424049 42 H 11.894988 12.899955 12.734553 11.526084 10.397071 43 H 10.990435 12.148131 12.253612 11.212488 9.951792 44 H 6.707916 7.877686 8.206727 7.445661 6.197826 45 H 5.310347 6.355913 6.568166 5.796800 4.631022 46 H 6.362807 7.338519 7.212642 6.061689 4.841984 47 H 6.749260 7.894681 8.044678 7.085006 5.784433 48 H 7.780737 8.868357 8.852761 7.736714 6.467171 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390002 2.373276 2.711019 2.385951 1.380404 32 H 5.139035 5.138072 5.713501 6.260382 6.255922 33 H 3.393444 4.306828 4.736410 4.447860 3.557554 34 H 3.181755 3.591552 4.973208 5.854978 5.614919 35 H 2.709641 3.938198 4.876654 4.949766 4.038842 36 H 7.234994 8.256651 9.528896 9.938484 9.113448 37 H 8.326188 9.154261 10.513611 11.135688 10.472661 38 H 10.034524 10.646536 12.028930 12.830321 12.335212 39 H 8.101315 8.173135 9.470042 10.584991 10.536385 40 H 5.845884 6.097983 7.446187 8.444978 8.270405 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140641 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898797 4.197545 5.176107 5.236882 4.263341 45 H 3.443766 4.433339 5.668864 6.124764 5.451778 46 H 3.360046 3.611777 4.716675 5.485285 5.324361 47 H 3.995972 4.611115 5.522661 5.913017 5.448153 48 H 2.664148 3.038907 3.795326 4.214936 3.949906 31 32 33 34 35 31 C 0.000000 32 H 5.718164 0.000000 33 H 2.931710 4.152732 0.000000 34 H 4.416221 5.387800 5.245912 0.000000 35 H 2.804193 7.004723 4.399329 3.488919 0.000000 36 H 7.763593 9.348404 8.016947 5.250811 5.199753 37 H 9.098579 9.413989 9.050751 5.696926 6.828776 38 H 10.984053 10.350187 10.832953 7.057754 8.936615 39 H 9.377570 8.350020 9.753045 4.964109 8.038101 40 H 7.067458 7.169746 7.724862 2.691333 5.585030 41 H 3.358316 5.064832 5.006069 3.154309 4.414028 42 H 3.376734 6.944026 5.221622 6.904316 5.947109 43 H 2.129375 6.934686 3.784780 6.532455 4.530394 44 H 2.971872 5.153340 2.541460 3.533682 2.451238 45 H 4.131009 4.682109 3.705329 2.395318 3.255529 46 H 4.353274 7.438469 6.391715 2.553095 3.054028 47 H 4.500957 8.579770 6.691607 3.837537 2.508617 48 H 3.199583 7.595497 5.774706 3.652749 2.478191 36 37 38 39 40 36 H 0.000000 37 H 2.263707 0.000000 38 H 4.686252 2.449370 0.000000 39 H 6.303972 4.943485 4.291451 0.000000 40 H 4.768678 4.285771 4.942301 2.466037 0.000000 41 H 8.176004 8.844862 10.138390 7.348757 5.423016 42 H 10.993687 12.213695 13.900998 11.567013 9.466498 43 H 9.610211 11.098927 13.062579 11.485927 9.182602 44 H 5.522592 6.719307 8.685084 7.983320 5.777385 45 H 4.826394 5.502868 7.206457 6.318676 4.272436 46 H 5.800081 6.802261 8.358604 6.287249 3.970723 47 H 5.429708 6.936733 8.818390 7.499584 5.132886 48 H 6.718223 8.072458 9.857066 7.990486 5.625064 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517424 0.000000 44 H 4.657502 6.246347 4.715465 0.000000 45 H 4.478290 7.181648 6.118512 1.767101 0.000000 46 H 3.371593 6.436958 6.187938 4.651611 4.331813 47 H 4.720296 6.816465 6.074751 4.766780 4.906348 48 H 3.315857 5.104038 4.705321 4.427657 4.776917 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389121 0.0704131 0.0657429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6407027968 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6008509540 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= -0.000032 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2894. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3188 385. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2019. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 1362 9. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000071 0.000005670 0.000002163 2 9 0.000002869 0.000004272 0.000002012 3 9 -0.000002732 -0.000002388 -0.000001244 4 8 -0.000001039 -0.000001342 -0.000000665 5 7 0.000004700 -0.000001127 0.000000049 6 7 0.000004720 -0.000003765 -0.000000846 7 7 0.000007194 -0.000003088 -0.000000305 8 7 -0.000001443 0.000001216 0.000000420 9 7 -0.000003603 -0.000007450 -0.000003278 10 6 0.000006187 -0.000004739 -0.000000979 11 6 0.000006416 -0.000000839 0.000000393 12 6 0.000003091 0.000000534 0.000000613 13 6 0.000000257 0.000000741 0.000000348 14 6 -0.000001106 0.000003174 0.000001060 15 6 -0.000004021 0.000003353 0.000000781 16 6 -0.000000927 0.000003186 0.000001117 17 6 -0.000000156 0.000003978 0.000001496 18 6 -0.000001065 0.000001682 0.000000524 19 6 -0.000003197 -0.000005880 -0.000002654 20 6 -0.000001663 -0.000000224 -0.000000333 21 6 -0.000000857 -0.000000027 -0.000000182 22 6 -0.000001420 -0.000001860 -0.000000876 23 6 -0.000002676 -0.000003971 -0.000001867 24 6 -0.000003429 -0.000004196 -0.000002086 25 6 -0.000002949 -0.000002344 -0.000001237 26 6 0.000000181 0.000000846 0.000000345 27 6 -0.000001258 -0.000000842 -0.000000480 28 6 -0.000001330 -0.000000726 -0.000000452 29 6 -0.000000055 0.000001023 0.000000398 30 6 0.000001359 0.000002746 0.000001219 31 6 0.000001437 0.000002635 0.000001169 32 1 0.000006566 -0.000006663 -0.000001754 33 1 0.000006866 0.000000875 0.000001210 34 1 -0.000001337 -0.000001168 -0.000000612 35 1 -0.000000125 0.000004744 0.000001804 36 1 0.000000108 0.000004817 0.000001868 37 1 0.000000155 0.000001547 0.000000616 38 1 -0.000000790 -0.000001710 -0.000000751 39 1 -0.000004420 -0.000005826 -0.000002783 40 1 -0.000003500 -0.000002523 -0.000001391 41 1 -0.000002283 -0.000002243 -0.000001143 42 1 -0.000000174 0.000001064 0.000000388 43 1 0.000002419 0.000004146 0.000001894 44 1 0.000004047 0.000002344 0.000001395 45 1 0.000003111 0.000000068 0.000000427 46 1 -0.000005020 0.000001763 0.000000063 47 1 -0.000004972 0.000005027 0.000001324 48 1 -0.000004211 0.000003493 0.000000826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007450 RMS 0.000002782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000142 RMS 0.000000023 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= -3.27D-11 DEPred=-5.31D-11 R= 6.17D-01 Trust test= 6.17D-01 RLast= 9.48D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00199 0.00241 0.00293 0.00345 0.00697 Eigenvalues --- 0.00849 0.01118 0.01350 0.01683 0.01769 Eigenvalues --- 0.01831 0.01883 0.01948 0.02113 0.02123 Eigenvalues --- 0.02183 0.02192 0.02228 0.02236 0.02243 Eigenvalues --- 0.02246 0.02256 0.02264 0.02274 0.02282 Eigenvalues --- 0.02297 0.02308 0.02315 0.02322 0.02560 Eigenvalues --- 0.02604 0.02657 0.03181 0.03814 0.04681 Eigenvalues --- 0.04822 0.04973 0.05408 0.05459 0.05614 Eigenvalues --- 0.05696 0.05962 0.06027 0.06568 0.06917 Eigenvalues --- 0.07523 0.08281 0.08556 0.09614 0.12738 Eigenvalues --- 0.15507 0.15697 0.15803 0.15906 0.15981 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16012 Eigenvalues --- 0.16065 0.16098 0.16132 0.16369 0.16998 Eigenvalues --- 0.19100 0.19379 0.20588 0.22047 0.22267 Eigenvalues --- 0.22756 0.22982 0.23067 0.23601 0.23998 Eigenvalues --- 0.24182 0.24599 0.24936 0.24992 0.25105 Eigenvalues --- 0.25176 0.25603 0.25812 0.26171 0.26294 Eigenvalues --- 0.29407 0.30019 0.30470 0.31142 0.32679 Eigenvalues --- 0.33611 0.34323 0.34722 0.34953 0.35020 Eigenvalues --- 0.35087 0.35173 0.35337 0.35838 0.35949 Eigenvalues --- 0.35969 0.35993 0.36028 0.36063 0.36202 Eigenvalues --- 0.36401 0.36479 0.36603 0.37000 0.38497 Eigenvalues --- 0.39072 0.40166 0.41307 0.42242 0.42919 Eigenvalues --- 0.43286 0.43974 0.46111 0.46286 0.46828 Eigenvalues --- 0.47230 0.47586 0.47679 0.47941 0.48382 Eigenvalues --- 0.48860 0.49378 0.50163 0.52581 0.52797 Eigenvalues --- 0.53465 0.54041 0.54503 0.55953 0.60184 Eigenvalues --- 0.64024 0.67351 1.28578 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-5.70267369D-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= 1.99266238D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001254 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27145 -0.00000 0.00000 -0.00000 -0.00000 3.27145 R2 3.23498 0.00000 0.00000 0.00000 0.00000 3.23498 R3 2.56207 0.00000 0.00000 0.00000 0.00000 2.56207 R4 2.53989 -0.00000 0.00000 -0.00000 -0.00000 2.53989 R5 2.65512 0.00000 0.00000 -0.00000 -0.00000 2.65512 R6 1.83791 0.00000 0.00000 0.00000 0.00000 1.83791 R7 2.54863 0.00000 0.00000 0.00000 0.00000 2.54863 R8 2.53712 -0.00000 0.00000 0.00000 0.00000 2.53712 R9 2.72579 0.00000 0.00000 0.00000 0.00000 2.72579 R10 2.49241 -0.00000 0.00000 -0.00000 -0.00000 2.49241 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49187 -0.00000 0.00000 -0.00000 -0.00000 2.49187 R13 2.45953 0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19096 0.00000 0.00000 0.00000 0.00000 2.19096 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05480 0.00000 0.00000 0.00000 0.00000 2.05480 R21 2.94839 -0.00000 0.00000 0.00000 0.00000 2.94839 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05907 0.00000 0.00000 0.00000 0.00000 2.05907 R26 2.05670 0.00000 0.00000 -0.00000 -0.00000 2.05670 R27 2.05669 -0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58397 -0.00000 0.00000 -0.00000 -0.00000 2.58397 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69667 0.00000 0.00000 0.00000 0.00000 2.69667 R33 2.64352 -0.00000 0.00000 -0.00000 -0.00000 2.64352 R34 2.64236 -0.00000 0.00000 -0.00000 -0.00000 2.64236 R35 2.60987 0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64087 0.00000 0.00000 0.00000 0.00000 2.64087 R40 2.61221 -0.00000 0.00000 -0.00000 -0.00000 2.61221 R41 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62874 -0.00000 0.00000 -0.00000 -0.00000 2.62874 R44 2.62672 0.00000 0.00000 0.00000 0.00000 2.62672 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 -0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 -0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85433 -0.00000 0.00000 0.00000 0.00000 1.85433 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12737 -0.00000 0.00000 0.00000 0.00000 2.12737 A5 2.23743 -0.00000 0.00000 -0.00000 -0.00000 2.23743 A6 1.78478 -0.00000 0.00000 -0.00000 -0.00000 1.78478 A7 1.78531 0.00000 0.00000 0.00000 0.00000 1.78531 A8 1.95806 -0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01154 0.00000 0.00000 0.00000 0.00000 2.01154 A10 2.12122 -0.00000 0.00000 0.00000 0.00000 2.12122 A11 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13894 0.00000 0.00000 -0.00000 -0.00000 2.13894 A14 2.21680 0.00000 0.00000 0.00000 0.00000 2.21680 A15 1.97138 0.00000 0.00000 0.00000 0.00000 1.97138 A16 1.87805 -0.00000 0.00000 -0.00000 -0.00000 1.87805 A17 1.88557 0.00000 0.00000 0.00000 0.00000 1.88557 A18 1.93271 0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89846 0.00000 0.00000 -0.00000 -0.00000 1.89845 A21 1.91363 0.00000 0.00000 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2.09498 A59 2.09444 -0.00000 0.00000 0.00000 0.00000 2.09444 A60 2.08976 -0.00000 0.00000 -0.00000 -0.00000 2.08976 A61 2.09333 -0.00000 0.00000 -0.00000 -0.00000 2.09333 A62 2.10009 0.00000 0.00000 0.00000 0.00000 2.10009 A63 2.10828 0.00000 0.00000 -0.00000 -0.00000 2.10828 A64 2.08217 0.00000 0.00000 -0.00000 -0.00000 2.08216 A65 2.09272 -0.00000 0.00000 0.00000 0.00000 2.09272 A66 2.10367 -0.00000 0.00000 0.00000 0.00000 2.10367 A67 2.13468 -0.00000 0.00000 -0.00000 -0.00000 2.13468 A68 2.04482 0.00000 0.00000 0.00000 0.00000 2.04482 A69 2.08939 -0.00000 0.00000 -0.00000 -0.00000 2.08939 A70 2.09042 -0.00000 0.00000 -0.00000 -0.00000 2.09042 A71 2.10338 0.00000 0.00000 0.00000 0.00000 2.10338 A72 2.06839 -0.00000 0.00000 0.00000 0.00000 2.06839 A73 2.07459 0.00000 0.00000 0.00000 0.00000 2.07459 A74 2.14020 0.00000 0.00000 -0.00000 -0.00000 2.14020 A75 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 A76 2.09992 -0.00000 0.00000 -0.00000 -0.00000 2.09992 A77 2.12063 -0.00000 0.00000 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3.13688 D85 0.00445 -0.00000 0.00000 -0.00000 -0.00000 0.00445 D86 3.13881 -0.00000 0.00000 -0.00000 -0.00000 3.13881 D87 -3.12359 -0.00000 0.00000 0.00000 0.00000 -3.12359 D88 0.01076 0.00000 0.00000 0.00000 0.00000 0.01076 D89 3.13788 0.00000 0.00000 0.00000 0.00000 3.13788 D90 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D91 0.00350 0.00000 0.00000 0.00000 0.00000 0.00350 D92 -3.13561 0.00000 0.00000 0.00000 0.00000 -3.13561 D93 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D94 0.00355 0.00000 0.00000 0.00000 0.00000 0.00355 D95 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D96 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D97 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D98 -3.13370 0.00000 0.00000 0.00000 0.00000 -3.13370 D99 3.14001 -0.00000 0.00000 -0.00000 -0.00000 3.14001 D100 0.00536 0.00000 0.00000 -0.00000 -0.00000 0.00536 D101 3.13376 0.00000 0.00000 0.00000 0.00000 3.13376 D102 -0.00917 0.00000 0.00000 0.00000 0.00000 -0.00917 D103 -0.00150 0.00000 0.00000 -0.00000 -0.00000 -0.00150 D104 3.13875 -0.00000 0.00000 -0.00000 -0.00000 3.13875 D105 0.02865 -0.00000 0.00000 -0.00000 -0.00000 0.02865 D106 -3.13394 -0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11940 -0.00000 0.00000 -0.00000 -0.00000 -3.11940 D108 0.00120 -0.00000 0.00000 0.00000 0.00000 0.00120 D109 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D110 -0.00129 -0.00000 0.00000 0.00000 0.00000 -0.00129 D111 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D112 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D113 -3.13827 0.00000 0.00000 0.00000 0.00000 -3.13827 D114 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D115 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D117 -0.00453 0.00000 0.00000 -0.00000 -0.00000 -0.00453 D118 3.13423 0.00000 0.00000 -0.00000 -0.00000 3.13423 D119 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12265 0.00000 0.00000 0.00000 0.00000 3.12265 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 0.00000 0.00000 0.00000 0.00000 -0.01617 D124 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-2.280342D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902558 8.103165 6.706895 2 9 0 -1.698137 11.030764 3.033315 3 9 0 2.321066 9.169930 -0.074330 4 8 0 1.177348 8.315342 4.492189 5 7 0 1.079660 11.286621 4.980819 6 7 0 2.365386 11.070322 5.325861 7 7 0 2.158733 13.024936 4.211956 8 7 0 -0.480471 7.326280 6.511766 9 7 0 3.576948 4.014943 12.028668 10 6 0 2.968327 12.140040 4.844471 11 6 0 0.977409 12.448246 4.315457 12 6 0 0.046909 10.313777 5.240814 13 6 0 0.063493 9.133604 4.239442 14 6 0 -1.258087 8.319196 4.395835 15 6 0 -1.262393 7.089510 3.487062 16 6 0 -1.427845 7.895331 5.824280 17 6 0 -2.170507 7.374878 8.072264 18 6 0 -0.877182 7.027857 7.795471 19 6 0 2.820673 4.525117 11.313128 20 6 0 0.069113 6.385339 8.712503 21 6 0 -0.209275 6.270950 10.078635 22 6 0 0.686440 5.660029 10.934124 23 6 0 1.889783 5.153198 10.432596 24 6 0 2.181263 5.264667 9.070395 25 6 0 1.275624 5.875331 8.223212 26 6 0 0.192693 9.629688 2.811838 27 6 0 1.221301 9.171736 1.994939 28 6 0 1.317620 9.628093 0.693561 29 6 0 0.423894 10.533477 0.153343 30 6 0 -0.604494 11.000357 0.960162 31 6 0 -0.698081 10.542384 2.259014 32 1 0 4.028994 12.289416 4.960846 33 1 0 0.037719 12.824090 3.946433 34 1 0 0.992104 7.854241 5.328244 35 1 0 -2.085122 8.974981 4.125257 36 1 0 -2.727340 7.232242 8.981989 37 1 0 -1.127399 6.672912 10.482567 38 1 0 0.464637 5.578270 11.988089 39 1 0 3.110502 4.871983 8.683985 40 1 0 1.494757 5.956407 7.169147 41 1 0 1.937720 8.464933 2.381630 42 1 0 0.534359 10.864941 -0.868186 43 1 0 -1.329095 11.713534 0.596345 44 1 0 -0.907565 10.831492 5.209364 45 1 0 0.199094 9.920987 6.243256 46 1 0 -0.411924 6.452168 3.721638 47 1 0 -2.177883 6.517977 3.627578 48 1 0 -1.197568 7.387333 2.442088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849397 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647104 4.215477 4.784507 0.000000 5 N 5.382546 3.402116 5.619252 3.012773 0.000000 6 N 6.201814 4.665785 5.724990 3.113898 1.348677 7 N 7.487671 4.499041 5.767119 4.818913 2.185700 8 N 2.551103 5.225469 7.390827 2.793797 4.523506 9 N 9.328388 12.568399 13.214904 9.002779 10.430050 10 C 7.364257 5.127053 5.782309 4.237927 2.077012 11 C 6.297051 3.288113 5.641187 4.141510 1.342585 12 C 3.966806 2.903844 5.893296 2.414969 1.442428 13 C 3.993444 2.856098 4.868940 1.405029 2.493535 14 C 2.844636 3.066383 5.789340 2.437343 3.822680 15 C 3.752994 3.991146 5.463776 2.909516 5.033117 16 C 1.731179 4.206362 7.104403 2.955995 4.301147 17 C 1.711879 6.243367 9.474357 4.990946 5.951669 18 C 2.538391 6.274978 8.760766 4.097607 5.467044 19 C 8.171608 11.458551 12.308456 7.974430 9.425880 20 C 3.975452 7.546941 9.488607 4.771179 6.242535 21 C 4.688220 8.631863 10.857688 6.108244 7.266776 22 C 6.059644 9.846511 11.669510 6.984999 8.200915 23 C 6.749050 10.107834 11.256804 6.767212 8.246033 24 C 6.283982 9.205648 9.944678 5.592355 7.362207 25 C 4.971888 7.896631 8.988689 4.459131 6.311385 26 C 5.204067 2.363748 3.615427 2.349602 2.869951 27 C 6.352211 3.613493 2.343365 2.640379 3.661732 28 C 7.503032 4.066538 1.344051 4.021513 4.603034 29 C 7.740849 3.611725 2.347415 4.930862 4.929684 30 C 6.833723 2.344130 3.602713 4.781159 4.368524 31 C 5.531107 1.355791 4.055043 3.669335 3.335037 32 H 8.283707 6.172488 6.164512 4.913735 3.115215 33 H 6.209067 2.657630 5.893478 4.682458 2.125889 34 H 4.138965 4.753356 5.717078 0.972583 3.451029 35 H 2.844841 2.359733 6.090076 3.348653 4.011423 36 H 2.442388 7.132653 10.547888 6.047975 6.851322 37 H 4.410499 8.649159 11.383105 6.625259 7.511768 38 H 6.753081 10.704917 12.721962 8.011744 9.058994 39 H 7.106779 9.642804 9.787933 5.758903 7.680191 40 H 4.915142 7.283459 7.967275 3.582098 5.776873 41 H 6.501314 4.497515 2.583741 2.248333 3.931154 42 H 8.764796 4.498138 2.587584 5.970553 5.889484 43 H 7.269757 2.557575 4.499266 5.745220 5.020753 44 H 3.696805 2.323769 6.411105 3.345477 2.051449 45 H 3.624870 3.890348 6.706619 2.569302 2.057694 46 H 4.223839 4.805380 5.409698 2.567284 5.213664 47 H 3.538385 4.576958 6.401368 3.903287 5.931511 48 H 4.648439 3.724876 4.678760 3.271748 5.180286 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850064 6.687989 0.000000 9 N 9.806828 12.012173 7.606827 0.000000 10 C 1.318929 1.355934 6.151940 10.862795 0.000000 11 C 2.201380 1.318640 5.760531 11.720573 2.082932 12 C 2.440272 3.587302 3.289162 9.910169 3.467998 13 C 3.198420 4.419643 2.953942 9.960778 4.224071 14 C 4.643619 5.818287 2.463277 10.008212 5.715129 15 C 5.691118 6.889039 3.133097 10.287430 6.726768 16 C 4.971679 6.463434 1.301527 8.865653 6.189016 17 C 6.463231 8.097373 2.300812 7.744388 7.715766 18 C 5.740621 7.617303 1.376347 6.843748 7.044910 19 C 8.882250 11.095573 6.465071 1.159408 9.992617 20 C 6.220231 8.288889 2.455739 5.377791 7.515564 21 C 7.228534 9.254281 3.729587 4.819511 8.481736 22 C 7.971370 10.079536 4.867784 3.501338 9.180492 23 C 7.830536 10.036581 5.070828 2.586425 9.011458 24 C 6.910938 9.155693 4.228671 3.501590 8.108555 25 C 6.047326 8.245418 2.849241 4.820646 7.316264 26 C 3.621648 4.165736 4.410023 11.310548 4.258828 27 C 4.001075 4.543247 5.167540 11.524639 4.470208 28 C 4.963471 4.962370 6.510222 12.848995 5.124916 29 C 5.550904 5.068469 7.178686 13.908861 5.573318 30 C 5.280569 4.723188 6.658418 13.740171 5.399239 31 C 4.366818 4.258924 5.336344 12.503179 4.762315 32 H 2.094521 2.144691 6.882830 10.891527 1.077437 33 H 3.224369 2.146985 6.088954 12.467949 3.140519 34 H 3.497011 5.416937 1.961618 8.143545 4.744214 35 H 5.063489 5.866853 3.314897 10.914436 6.006016 36 H 7.350781 8.954453 3.340548 7.705668 8.581735 37 H 7.624196 9.511437 4.075863 5.620152 8.857347 38 H 8.840858 10.899130 5.825709 3.483119 10.017813 39 H 7.088836 9.347489 4.861811 3.484106 8.221115 40 H 5.505254 7.690900 2.492033 5.632029 6.768519 41 H 3.954674 4.918594 4.919573 10.749643 4.542482 42 H 6.462279 5.754304 8.247162 14.916724 6.339126 43 H 6.035828 5.192048 7.413525 14.629954 6.057748 44 H 3.283720 3.899770 3.763665 10.633867 4.107066 45 H 2.618283 4.195339 2.695627 8.930971 3.814374 46 H 5.622662 7.074600 2.924652 9.531942 6.711091 47 H 6.652015 7.841445 3.442834 10.486257 7.718284 48 H 5.880067 6.795569 4.132824 11.228158 6.761239 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439167 1.547847 0.000000 14 C 4.696057 2.528904 1.560223 0.000000 15 C 5.866771 3.896899 2.549975 1.529057 0.000000 16 C 5.365709 2.892095 2.503822 1.499645 2.477763 17 C 7.054221 4.644477 4.772253 3.903893 4.682967 18 C 6.703030 4.263506 4.238441 3.656524 4.326034 19 C 10.730378 8.836026 8.881286 8.881456 9.192108 20 C 7.544392 5.242685 5.249883 4.912727 5.438198 21 C 8.531203 6.309880 6.508868 6.131030 6.725171 22 C 9.485321 7.381067 7.567864 7.321310 7.829438 23 C 9.563972 7.548666 7.585126 7.508336 7.869305 24 C 8.698420 6.686903 6.541539 6.558261 6.808996 25 C 7.652627 5.486734 5.287347 5.200095 5.508801 26 C 3.289517 2.527678 1.516853 2.516187 3.004281 27 C 4.022413 3.635817 2.525820 3.555066 3.568030 28 C 4.602949 4.770994 3.793498 4.696202 4.572146 29 C 4.614749 5.106149 4.334252 5.072558 5.081157 30 C 3.982060 4.384028 3.832056 4.406774 4.702423 31 C 3.266272 3.081948 2.546909 3.134034 3.707949 32 H 3.123128 4.454047 5.119059 6.635895 7.563719 33 H 1.077243 2.824390 3.702188 4.709049 5.898027 34 H 4.704342 2.636353 1.919525 2.479703 3.009572 35 H 4.634527 2.753616 2.157487 1.089612 2.153875 36 H 7.918863 5.584685 5.822000 4.936900 5.688643 37 H 8.707350 6.489288 6.815412 6.306792 7.009198 38 H 10.311586 8.253802 8.534803 8.253652 8.805336 39 H 9.001882 7.131210 6.870200 7.025388 7.144764 40 H 7.110216 4.980101 4.552611 4.566419 4.737463 41 H 4.530857 3.894653 2.722372 3.780402 3.654380 42 H 5.438134 6.153151 5.413603 6.115848 6.037415 43 H 4.437516 5.042201 4.676269 5.095360 5.453649 44 H 2.639335 1.086296 2.183238 2.663893 4.134569 45 H 3.272495 1.087352 2.157227 2.846414 4.213052 46 H 6.183512 4.174979 2.772047 2.157853 1.088361 47 H 6.752565 4.686185 3.498522 2.163477 1.088354 48 H 5.818322 4.236232 2.805391 2.165446 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715938 6.598198 5.684343 0.000000 20 C 3.586473 2.530809 1.466033 4.218383 0.000000 21 C 4.714134 3.015064 2.496367 3.708435 1.398893 22 C 5.964670 4.392391 3.763909 2.446757 2.417182 23 C 6.305753 5.195478 4.257332 1.427017 2.791367 24 C 5.521169 4.938336 3.753446 2.446555 2.417678 25 C 4.140534 3.761283 2.479084 3.709155 1.398278 26 C 3.835224 6.192008 5.722827 10.258404 6.734903 27 C 4.828151 7.187972 6.530392 10.534596 7.363234 28 C 6.071600 8.466952 7.874992 11.877489 8.739431 29 C 6.522905 8.911621 8.507896 12.899060 9.517991 30 C 5.829129 8.135017 7.910535 12.682445 9.047151 31 C 4.500063 6.781961 6.560207 11.426553 7.714734 32 H 7.059079 8.501025 7.732377 10.104250 8.038265 33 H 5.474199 7.182803 7.017724 11.440541 8.010863 34 H 2.470606 4.214445 3.203802 7.088411 3.802998 35 H 2.117625 4.259869 4.326763 9.774129 5.691204 36 H 3.478433 1.076107 2.207416 6.598726 2.934283 37 H 4.825371 2.718527 2.721963 4.570572 2.155798 38 H 6.851482 5.050294 4.634634 2.667511 3.396655 39 H 6.157527 5.876032 4.619402 2.667716 3.397220 40 H 3.756288 4.032598 2.677010 4.580308 2.144386 41 H 4.848021 7.102750 6.268853 9.801704 6.920719 42 H 7.580100 9.971383 9.579906 13.921386 10.586448 43 H 6.474544 8.684542 8.601581 13.555196 9.809009 44 H 3.044644 4.662553 4.599621 9.535516 5.744055 45 H 2.631682 3.929752 3.455132 7.854406 4.314497 46 H 2.745163 4.782464 4.140531 8.473130 5.014439 47 H 2.699104 4.526541 4.395809 9.382150 5.560850 48 H 3.427872 5.713637 5.374995 10.150561 6.475073 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782773 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015549 9.053922 8.999724 7.885261 6.674646 27 C 8.706736 9.619106 9.369609 8.139336 7.047030 28 C 10.083721 11.000593 10.733167 9.484551 8.413123 29 C 10.820419 11.834047 11.694413 10.505357 9.356632 30 C 10.279593 11.387078 11.407791 10.316708 9.085849 31 C 8.923594 10.050463 10.126589 9.085143 7.826145 32 H 8.965301 9.528982 9.243478 8.345634 7.704841 33 H 8.978226 10.028581 10.214844 9.380546 8.252788 34 H 5.149402 6.027760 5.844303 4.703582 3.518140 35 H 6.802447 8.064188 8.377853 7.511515 6.139681 36 H 2.909874 4.235160 5.267306 5.289002 4.294261 37 H 1.080596 2.125994 3.378671 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399719 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383976 2.136478 1.079651 41 H 8.286557 9.087262 8.705627 7.418934 6.424055 42 H 11.894983 12.899951 12.734553 11.526089 10.397076 43 H 10.990429 12.148126 12.253612 11.212493 9.951797 44 H 6.707902 7.877675 8.206725 7.445668 6.197833 45 H 5.310336 6.355904 6.568167 5.796811 4.631034 46 H 6.362807 7.338518 7.212638 6.061681 4.841976 47 H 6.749265 7.894684 8.044676 7.084998 5.784424 48 H 7.780737 8.868356 8.852757 7.736708 6.467165 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390002 2.373276 2.711019 2.385951 1.380404 32 H 5.139027 5.138061 5.713485 6.260364 6.255906 33 H 3.393453 4.306842 4.736424 4.447872 3.557563 34 H 3.181755 3.591552 4.973208 5.854978 5.614919 35 H 2.709641 3.938198 4.876653 4.949765 4.038841 36 H 7.234991 8.256650 9.528895 9.938482 9.113445 37 H 8.326178 9.154252 10.513603 11.135679 10.472650 38 H 10.034516 10.646530 12.028924 12.830314 12.335204 39 H 8.101325 8.173145 9.470052 10.585001 10.536395 40 H 5.845896 6.097995 7.446198 8.444988 8.270416 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140641 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898799 4.197546 5.176108 5.236884 4.263342 45 H 3.443766 4.433337 5.668862 6.124763 5.451777 46 H 3.360049 3.611781 4.716680 5.485290 5.324364 47 H 3.995973 4.611117 5.522664 5.913019 5.448155 48 H 2.664149 3.038908 3.795329 4.214940 3.949909 31 32 33 34 35 31 C 0.000000 32 H 5.718152 0.000000 33 H 2.931717 4.152732 0.000000 34 H 4.416221 5.387807 5.245917 0.000000 35 H 2.804193 7.004720 4.399326 3.488919 0.000000 36 H 7.763589 9.348404 8.016928 5.250810 5.199753 37 H 9.098568 9.413974 9.050720 5.696918 6.828773 38 H 10.984045 10.350182 10.832931 7.057748 8.936613 39 H 9.377580 8.350072 9.753071 4.964119 8.038103 40 H 7.067469 7.169794 7.724889 2.691349 5.585033 41 H 3.358316 5.064825 5.006082 3.154309 4.414028 42 H 3.376734 6.944006 5.221634 6.904316 5.947109 43 H 2.129375 6.934668 3.784785 6.532455 4.530394 44 H 2.971873 5.153341 2.541457 3.533681 2.451237 45 H 4.131009 4.682111 3.705327 2.395318 3.255532 46 H 4.353276 7.438471 6.391721 2.553093 3.054028 47 H 4.500958 8.579769 6.691608 3.837536 2.508617 48 H 3.199585 7.595492 5.774712 3.652747 2.478192 36 37 38 39 40 36 H 0.000000 37 H 2.263712 0.000000 38 H 4.686254 2.449371 0.000000 39 H 6.303969 4.943486 4.291451 0.000000 40 H 4.768674 4.285771 4.942301 2.466038 0.000000 41 H 8.176004 8.844855 10.138385 7.348767 5.423028 42 H 10.993685 12.213686 13.900991 11.567023 9.466508 43 H 9.610207 11.098915 13.062571 11.485937 9.182612 44 H 5.522579 6.719284 8.685068 7.983333 5.777401 45 H 4.826388 5.502847 7.206442 6.318694 4.272459 46 H 5.800083 6.802264 8.358605 6.287238 3.970709 47 H 5.429714 6.936742 8.818396 7.499572 5.132871 48 H 6.718226 8.072460 9.857067 7.990478 5.625056 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657503 6.246349 4.715466 0.000000 45 H 4.478288 7.181647 6.118511 1.767101 0.000000 46 H 3.371597 6.436963 6.187942 4.651610 4.331813 47 H 4.720298 6.816468 6.074752 4.766778 4.906349 48 H 3.315857 5.104041 4.705324 4.427657 4.776917 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389124 0.0704130 0.0657429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6408462735 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6009944261 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= 0.000009 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1665. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1363 31. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1665. Iteration 1 A^-1*A deviation from orthogonality is 3.39D-15 for 1363 31. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000061 0.000005639 0.000002246 2 9 0.000002914 0.000004256 0.000001997 3 9 -0.000002707 -0.000002405 -0.000001263 4 8 -0.000001003 -0.000001366 -0.000000635 5 7 0.000004605 -0.000001396 0.000000211 6 7 0.000004444 -0.000003635 -0.000000865 7 7 0.000007592 -0.000003057 -0.000000242 8 7 -0.000001482 0.000001311 0.000000207 9 7 -0.000003672 -0.000007394 -0.000003350 10 6 0.000006168 -0.000004527 -0.000001135 11 6 0.000006458 -0.000001114 0.000000443 12 6 0.000003228 0.000000657 0.000000613 13 6 0.000000090 0.000000830 0.000000326 14 6 -0.000001067 0.000003209 0.000001023 15 6 -0.000004040 0.000003375 0.000000808 16 6 -0.000000761 0.000003083 0.000001199 17 6 -0.000000359 0.000004021 0.000001550 18 6 -0.000001106 0.000001741 0.000000401 19 6 -0.000003142 -0.000005925 -0.000002601 20 6 -0.000001610 -0.000000278 -0.000000283 21 6 -0.000000895 -0.000000053 -0.000000048 22 6 -0.000001424 -0.000001896 -0.000000883 23 6 -0.000002658 -0.000003979 -0.000001851 24 6 -0.000003409 -0.000004177 -0.000002048 25 6 -0.000002866 -0.000002348 -0.000001318 26 6 0.000000151 0.000000846 0.000000378 27 6 -0.000001242 -0.000000869 -0.000000467 28 6 -0.000001380 -0.000000668 -0.000000513 29 6 -0.000000040 0.000001014 0.000000410 30 6 0.000001364 0.000002728 0.000001257 31 6 0.000001407 0.000002646 0.000001134 32 1 0.000006528 -0.000006676 -0.000001757 33 1 0.000006760 0.000000951 0.000001156 34 1 -0.000001324 -0.000001202 -0.000000594 35 1 -0.000000112 0.000004725 0.000001810 36 1 0.000000117 0.000004818 0.000001867 37 1 0.000000145 0.000001520 0.000000608 38 1 -0.000000805 -0.000001729 -0.000000756 39 1 -0.000004401 -0.000005802 -0.000002786 40 1 -0.000003493 -0.000002494 -0.000001387 41 1 -0.000002274 -0.000002254 -0.000001136 42 1 -0.000000173 0.000001058 0.000000392 43 1 0.000002420 0.000004146 0.000001894 44 1 0.000004073 0.000002326 0.000001404 45 1 0.000003110 0.000000071 0.000000390 46 1 -0.000005019 0.000001761 0.000000060 47 1 -0.000004964 0.000005027 0.000001321 48 1 -0.000004207 0.000003485 0.000000812 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007592 RMS 0.000002782 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 0.000000045 Search for a local minimum. Step number 31 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 31 DE= -1.91D-11 DEPred=-2.28D-12 R= 8.38D+00 Trust test= 8.38D+00 RLast= 3.78D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00188 0.00238 0.00323 0.00346 0.00687 Eigenvalues --- 0.00849 0.01118 0.01340 0.01684 0.01770 Eigenvalues --- 0.01830 0.01882 0.01947 0.02114 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02239 0.02243 Eigenvalues --- 0.02246 0.02256 0.02264 0.02274 0.02282 Eigenvalues --- 0.02297 0.02308 0.02315 0.02322 0.02561 Eigenvalues --- 0.02612 0.02662 0.03172 0.03830 0.04685 Eigenvalues --- 0.04828 0.04966 0.05396 0.05459 0.05615 Eigenvalues --- 0.05697 0.05969 0.05998 0.06589 0.06910 Eigenvalues --- 0.07542 0.08300 0.08556 0.09616 0.12745 Eigenvalues --- 0.15532 0.15695 0.15799 0.15897 0.15981 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16014 Eigenvalues --- 0.16067 0.16097 0.16133 0.16384 0.17007 Eigenvalues --- 0.19086 0.19397 0.20525 0.22046 0.22238 Eigenvalues --- 0.22786 0.22948 0.23065 0.23602 0.23990 Eigenvalues --- 0.24140 0.24589 0.24938 0.24994 0.25105 Eigenvalues --- 0.25168 0.25611 0.25821 0.26166 0.26316 Eigenvalues --- 0.29436 0.30022 0.30471 0.31162 0.32692 Eigenvalues --- 0.33639 0.34306 0.34720 0.34953 0.35019 Eigenvalues --- 0.35087 0.35185 0.35344 0.35840 0.35949 Eigenvalues --- 0.35970 0.35993 0.36028 0.36068 0.36208 Eigenvalues --- 0.36400 0.36477 0.36588 0.37006 0.38471 Eigenvalues --- 0.39064 0.40178 0.41318 0.42248 0.42918 Eigenvalues --- 0.43263 0.43976 0.46111 0.46293 0.46841 Eigenvalues --- 0.47242 0.47590 0.47694 0.47946 0.48404 Eigenvalues --- 0.48860 0.49435 0.50179 0.52591 0.52763 Eigenvalues --- 0.53474 0.54030 0.54530 0.55887 0.60151 Eigenvalues --- 0.63967 0.67296 1.28623 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-3.93026313D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88497440D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003629 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27145 0.00000 0.00000 0.00000 0.00000 3.27146 R2 3.23498 -0.00000 0.00000 -0.00000 -0.00000 3.23498 R3 2.56207 -0.00000 0.00000 -0.00000 -0.00000 2.56207 R4 2.53989 0.00000 0.00000 0.00000 0.00000 2.53989 R5 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R6 1.83791 0.00000 0.00000 -0.00000 -0.00000 1.83791 R7 2.54863 -0.00000 0.00000 0.00000 0.00000 2.54863 R8 2.53712 0.00000 0.00000 -0.00000 -0.00000 2.53712 R9 2.72579 -0.00000 0.00000 -0.00000 -0.00000 2.72579 R10 2.49241 0.00000 0.00000 0.00000 0.00000 2.49241 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49187 0.00000 0.00000 0.00000 0.00000 2.49187 R13 2.45953 -0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19096 -0.00000 0.00000 0.00000 0.00000 2.19096 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05480 -0.00000 0.00000 -0.00000 -0.00000 2.05480 R21 2.94839 -0.00000 0.00000 -0.00000 -0.00000 2.94839 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05907 -0.00000 0.00000 0.00000 0.00000 2.05907 R26 2.05670 0.00000 0.00000 0.00000 0.00000 2.05670 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58397 0.00000 0.00000 0.00000 0.00000 2.58397 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69667 0.00000 0.00000 -0.00000 -0.00000 2.69667 R33 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R34 2.64236 0.00000 0.00000 0.00000 0.00000 2.64236 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R38 2.04119 0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64087 0.00000 0.00000 -0.00000 -0.00000 2.64087 R40 2.61221 0.00000 0.00000 0.00000 0.00000 2.61221 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62874 0.00000 0.00000 0.00000 0.00000 2.62874 R44 2.62672 0.00000 0.00000 0.00000 0.00000 2.62672 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 -0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85433 0.00000 0.00000 -0.00000 -0.00000 1.85433 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12737 -0.00000 0.00000 -0.00000 -0.00000 2.12737 A5 2.23743 0.00000 0.00000 0.00000 0.00000 2.23743 A6 1.78478 0.00000 0.00000 0.00000 0.00000 1.78478 A7 1.78531 -0.00000 0.00000 -0.00000 -0.00000 1.78531 A8 1.95806 -0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01154 -0.00000 0.00000 -0.00000 -0.00000 2.01154 A10 2.12122 -0.00000 0.00000 -0.00000 -0.00000 2.12122 A11 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13894 0.00000 0.00000 0.00000 0.00000 2.13895 A14 2.21680 -0.00000 0.00000 -0.00000 -0.00000 2.21680 A15 1.97138 -0.00000 0.00000 -0.00000 -0.00000 1.97138 A16 1.87805 0.00000 0.00000 0.00000 0.00000 1.87805 A17 1.88557 0.00000 0.00000 -0.00000 -0.00000 1.88557 A18 1.93271 0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.89600 0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89845 -0.00000 0.00000 0.00000 0.00000 1.89845 A21 1.91363 -0.00000 0.00000 -0.00000 -0.00000 1.91363 A22 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A23 1.86737 0.00000 0.00000 -0.00000 -0.00000 1.86737 A24 1.90082 0.00000 0.00000 0.00000 0.00000 1.90082 A25 1.93953 -0.00000 0.00000 0.00000 0.00000 1.93953 A26 1.91474 -0.00000 0.00000 -0.00000 -0.00000 1.91474 A27 1.94185 -0.00000 0.00000 -0.00000 -0.00000 1.94185 A28 1.91654 0.00000 0.00000 0.00000 0.00000 1.91654 A29 1.87955 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91611 -0.00000 0.00000 -0.00000 -0.00000 1.91611 A31 1.91165 0.00000 0.00000 -0.00000 -0.00000 1.91165 A32 1.89729 0.00000 0.00000 -0.00000 -0.00000 1.89729 A33 1.91840 -0.00000 0.00000 -0.00000 -0.00000 1.91840 A34 1.92619 -0.00000 0.00000 0.00000 0.00000 1.92619 A35 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A36 1.89860 0.00000 0.00000 0.00000 0.00000 1.89860 A37 1.89715 -0.00000 0.00000 0.00000 0.00000 1.89715 A38 1.89412 -0.00000 0.00000 -0.00000 -0.00000 1.89412 A39 1.98586 0.00000 0.00000 -0.00000 -0.00000 1.98586 A40 2.15092 0.00000 0.00000 -0.00000 -0.00000 2.15092 A41 2.14637 -0.00000 0.00000 0.00000 0.00000 2.14637 A42 1.92942 -0.00000 0.00000 0.00000 0.00000 1.92942 A43 2.10526 0.00000 0.00000 -0.00000 -0.00000 2.10526 A44 2.24838 0.00000 0.00000 0.00000 0.00000 2.24839 A45 1.98930 0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08563 -0.00000 0.00000 0.00000 0.00000 2.08563 A47 2.20822 0.00000 0.00000 0.00000 0.00000 2.20822 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.09200 -0.00000 0.00000 0.00000 0.00000 2.09200 A50 2.07558 -0.00000 0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 -0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09869 0.00000 0.00000 0.00000 0.00000 2.09869 A53 2.07607 0.00000 0.00000 -0.00000 -0.00000 2.07607 A54 2.08995 0.00000 0.00000 0.00000 0.00000 2.08995 A55 2.09985 -0.00000 0.00000 -0.00000 -0.00000 2.09985 A56 2.09336 0.00000 0.00000 -0.00000 -0.00000 2.09336 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09498 -0.00000 0.00000 0.00000 0.00000 2.09498 A59 2.09444 0.00000 0.00000 -0.00000 -0.00000 2.09444 A60 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A61 2.09333 -0.00000 0.00000 0.00000 0.00000 2.09333 A62 2.10009 -0.00000 0.00000 -0.00000 -0.00000 2.10009 A63 2.10828 -0.00000 0.00000 0.00000 0.00000 2.10828 A64 2.08216 0.00000 0.00000 0.00000 0.00000 2.08217 A65 2.09272 0.00000 0.00000 -0.00000 -0.00000 2.09272 A66 2.10367 0.00000 0.00000 0.00000 0.00000 2.10367 A67 2.13468 -0.00000 0.00000 0.00000 0.00000 2.13468 A68 2.04482 -0.00000 0.00000 -0.00000 -0.00000 2.04482 A69 2.08939 -0.00000 0.00000 -0.00000 -0.00000 2.08939 A70 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A71 2.10338 0.00000 0.00000 -0.00000 -0.00000 2.10338 A72 2.06839 -0.00000 0.00000 -0.00000 -0.00000 2.06839 A73 2.07459 0.00000 0.00000 0.00000 0.00000 2.07459 A74 2.14020 -0.00000 0.00000 0.00000 0.00000 2.14020 A75 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 A76 2.09992 -0.00000 0.00000 0.00000 0.00000 2.09992 A77 2.12063 -0.00000 0.00000 -0.00000 -0.00000 2.12063 A78 2.07782 0.00000 0.00000 -0.00000 -0.00000 2.07782 A79 2.12174 -0.00000 0.00000 -0.00000 -0.00000 2.12174 A80 2.08362 -0.00000 0.00000 0.00000 0.00000 2.08362 A81 2.07383 -0.00000 0.00000 -0.00000 -0.00000 2.07383 A82 2.05767 0.00000 0.00000 0.00000 0.00000 2.05767 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 A85 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D1 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D2 3.13293 -0.00000 0.00000 -0.00001 -0.00001 3.13292 D3 0.00533 0.00000 0.00000 0.00000 0.00000 0.00533 D4 -3.12095 0.00000 0.00000 -0.00000 -0.00000 -3.12095 D5 1.24345 0.00000 0.00000 -0.00000 -0.00000 1.24345 D6 -0.85139 -0.00000 0.00000 -0.00001 -0.00001 -0.85139 D7 -2.93463 0.00000 0.00000 -0.00000 -0.00000 -2.93463 D8 0.00645 -0.00000 0.00000 0.00000 0.00000 0.00645 D9 3.07608 -0.00000 0.00000 -0.00000 -0.00000 3.07608 D10 -0.00818 0.00000 0.00000 -0.00000 -0.00000 -0.00818 D11 -3.13728 0.00000 0.00000 0.00000 0.00000 -3.13728 D12 -3.07202 0.00000 0.00000 0.00000 0.00000 -3.07202 D13 0.08207 0.00000 0.00000 0.00000 0.00000 0.08207 D14 -1.34769 -0.00000 0.00000 -0.00001 -0.00001 -1.34770 D15 2.79691 -0.00000 0.00000 -0.00001 -0.00001 2.79690 D16 0.74992 -0.00000 0.00000 -0.00001 -0.00001 0.74991 D17 1.70770 -0.00000 0.00000 -0.00001 -0.00001 1.70769 D18 -0.43089 -0.00000 0.00000 -0.00001 -0.00001 -0.43090 D19 -2.47788 -0.00000 0.00000 -0.00001 -0.00001 -2.47789 D20 -0.00287 0.00000 0.00000 -0.00000 -0.00000 -0.00287 D21 3.13049 0.00000 0.00000 0.00000 0.00000 3.13049 D22 -0.00180 -0.00000 0.00000 -0.00000 -0.00000 -0.00180 D23 -3.13501 -0.00000 0.00000 -0.00000 -0.00000 -3.13501 D24 0.00589 -0.00000 0.00000 0.00000 0.00000 0.00589 D25 3.13429 -0.00000 0.00000 -0.00000 -0.00000 3.13429 D26 -0.00628 0.00000 0.00000 0.00000 0.00000 -0.00628 D27 -3.13869 0.00000 0.00000 0.00001 0.00001 -3.13868 D28 0.01062 -0.00000 0.00000 -0.00000 -0.00000 0.01062 D29 -3.13840 -0.00000 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-0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12265 0.00000 0.00000 0.00000 0.00000 3.12265 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 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=-1.746103D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902570 8.103141 6.706891 2 9 0 -1.698133 11.030777 3.033322 3 9 0 2.321043 9.169913 -0.074341 4 8 0 1.177342 8.315338 4.492184 5 7 0 1.079679 11.286614 4.980818 6 7 0 2.365400 11.070304 5.325867 7 7 0 2.158773 13.024912 4.211947 8 7 0 -0.480472 7.326293 6.511772 9 7 0 3.576960 4.014973 12.028677 10 6 0 2.968355 12.140013 4.844471 11 6 0 0.977442 12.448235 4.315447 12 6 0 0.046917 10.313781 5.240814 13 6 0 0.063490 9.133607 4.239442 14 6 0 -1.258093 8.319206 4.395840 15 6 0 -1.262411 7.089522 3.487063 16 6 0 -1.427849 7.895336 5.824284 17 6 0 -2.170519 7.374853 8.072258 18 6 0 -0.877187 7.027852 7.795471 19 6 0 2.820682 4.525140 11.313135 20 6 0 0.069111 6.385340 8.712504 21 6 0 -0.209304 6.270897 10.078626 22 6 0 0.686414 5.659982 10.934117 23 6 0 1.889788 5.153214 10.432602 24 6 0 2.181295 5.264737 9.070411 25 6 0 1.275653 5.875392 8.223226 26 6 0 0.192687 9.629689 2.811837 27 6 0 1.221288 9.171729 1.994933 28 6 0 1.317604 9.628083 0.693554 29 6 0 0.423881 10.533473 0.153339 30 6 0 -0.604500 11.000361 0.960163 31 6 0 -0.698084 10.542389 2.259016 32 1 0 4.029022 12.289379 4.960850 33 1 0 0.037758 12.824086 3.946417 34 1 0 0.992100 7.854243 5.328242 35 1 0 -2.085126 8.974996 4.125268 36 1 0 -2.727356 7.232203 8.981978 37 1 0 -1.127454 6.672808 10.482550 38 1 0 0.464588 5.578181 11.988075 39 1 0 3.110559 4.872102 8.684010 40 1 0 1.494808 5.956510 7.169169 41 1 0 1.937704 8.464921 2.381622 42 1 0 0.534343 10.864934 -0.868190 43 1 0 -1.329098 11.713541 0.596349 44 1 0 -0.907552 10.831505 5.209364 45 1 0 0.199099 9.920989 6.243255 46 1 0 -0.411942 6.452177 3.721631 47 1 0 -2.177902 6.517993 3.627583 48 1 0 -1.197592 7.387349 2.442090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849416 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647111 4.215477 4.784506 0.000000 5 N 5.382577 3.402122 5.619255 3.012769 0.000000 6 N 6.201838 4.665794 5.725006 3.113896 1.348677 7 N 7.487708 4.499051 5.767115 4.818903 2.185701 8 N 2.551103 5.225468 7.390825 2.793795 4.523498 9 N 9.328389 12.568394 13.214907 9.002780 10.430029 10 C 7.364286 5.127064 5.782320 4.237921 2.077012 11 C 6.297089 3.288120 5.641178 4.141501 1.342585 12 C 3.966836 2.903844 5.893297 2.414970 1.442428 13 C 3.993455 2.856098 4.868940 1.405030 2.493534 14 C 2.844635 3.066383 5.789338 2.437343 3.822680 15 C 3.752977 3.991143 5.463768 2.909516 5.033117 16 C 1.731180 4.206366 7.104400 2.955995 4.301150 17 C 1.711879 6.243381 9.474357 4.990953 5.951694 18 C 2.538391 6.274984 8.760766 4.097610 5.467051 19 C 8.171609 11.458548 12.308459 7.974431 9.425862 20 C 3.975452 7.546944 9.488608 4.771181 6.242533 21 C 4.688220 8.631882 10.857702 6.108262 7.266812 22 C 6.059643 9.846526 11.669523 6.985015 8.200940 23 C 6.749052 10.107833 11.256807 6.767213 8.246019 24 C 6.283984 9.205630 9.944667 5.592339 7.362156 25 C 4.971890 7.896614 8.988677 4.459112 6.311334 26 C 5.204076 2.363748 3.615427 2.349602 2.869953 27 C 6.352215 3.613493 2.343365 2.640378 3.661734 28 C 7.503035 4.066538 1.344051 4.021512 4.603038 29 C 7.740855 3.611724 2.347415 4.930862 4.929690 30 C 6.833732 2.344130 3.602713 4.781159 4.368531 31 C 5.531119 1.355791 4.055043 3.669335 3.335043 32 H 8.283732 6.172500 6.164529 4.913729 3.115215 33 H 6.209112 2.657634 5.893460 4.682449 2.125890 34 H 4.138971 4.753355 5.717078 0.972583 3.451021 35 H 2.844842 2.359734 6.090076 3.348653 4.011425 36 H 2.442387 7.132670 10.547889 6.047983 6.851354 37 H 4.410498 8.649195 11.383128 6.625291 7.511837 38 H 6.753080 10.704941 12.721982 8.011768 9.059039 39 H 7.106782 9.642774 9.787912 5.758873 7.680109 40 H 4.915147 7.283426 7.967249 3.582053 5.776783 41 H 6.501315 4.497515 2.583741 2.248332 3.931154 42 H 8.764800 4.498138 2.587584 5.970552 5.889490 43 H 7.269768 2.557575 4.499266 5.745220 5.020761 44 H 3.696844 2.323766 6.411103 3.345478 2.051449 45 H 3.624897 3.890346 6.706622 2.569304 2.057693 46 H 4.223824 4.805376 5.409686 2.567284 5.213661 47 H 3.538358 4.576958 6.401361 3.903286 5.931511 48 H 4.648424 3.724871 4.678755 3.271752 5.180287 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850049 6.687979 0.000000 9 N 9.806796 12.012141 7.606829 0.000000 10 C 1.318929 1.355934 6.151926 10.862757 0.000000 11 C 2.201379 1.318640 5.760525 11.720551 2.082932 12 C 2.440272 3.587302 3.289157 9.910160 3.467998 13 C 3.198422 4.419640 2.953940 9.960777 4.224071 14 C 4.643619 5.818286 2.463278 10.008215 5.715129 15 C 5.691119 6.889035 3.133106 10.287446 6.726767 16 C 4.971678 6.463439 1.301527 8.865654 6.189016 17 C 6.463249 8.097404 2.300812 7.744389 7.715788 18 C 5.740621 7.617311 1.376348 6.843749 7.044911 19 C 8.882220 11.095545 6.465073 1.159408 9.992583 20 C 6.220221 8.288886 2.455740 5.377792 7.515554 21 C 7.228564 9.254320 3.729591 4.819511 8.481770 22 C 7.971390 10.079564 4.867788 3.501338 9.180514 23 C 7.830512 10.036560 5.070830 2.586425 9.011430 24 C 6.910870 9.155627 4.228670 3.501590 8.108480 25 C 6.047260 8.245356 2.849239 4.820646 7.316194 26 C 3.621657 4.165735 4.410021 11.310547 4.258834 27 C 4.001087 4.543242 5.167538 11.524640 4.470215 28 C 4.963487 4.962368 6.510220 12.848997 5.124928 29 C 5.550922 5.068473 7.178685 13.908861 5.573334 30 C 5.280585 4.723197 6.658417 13.740170 5.399255 31 C 4.366830 4.258931 5.336343 12.503177 4.762327 32 H 2.094521 2.144691 6.882813 10.891480 1.077437 33 H 3.224369 2.146985 6.088952 12.467933 3.140519 34 H 3.497001 5.416924 1.961617 8.143545 4.744202 35 H 5.063491 5.866857 3.314897 10.914437 6.006019 36 H 7.350805 8.954492 3.340548 7.705670 8.581765 37 H 7.624263 9.511518 4.075869 5.620152 8.857421 38 H 8.840900 10.899185 5.825713 3.483120 10.017862 39 H 7.088731 9.347383 4.861808 3.484106 8.220999 40 H 5.505142 7.690795 2.492029 5.632028 6.768402 41 H 3.954683 4.918585 4.919571 10.749645 4.542485 42 H 6.462298 5.754309 8.247161 14.916725 6.339144 43 H 6.035844 5.192060 7.413524 14.629952 6.057766 44 H 3.283719 3.899772 3.763665 10.633861 4.107066 45 H 2.618280 4.195340 2.695620 8.930962 3.814373 46 H 5.622660 7.074591 2.924664 9.531963 6.711085 47 H 6.652015 7.841443 3.442842 10.486273 7.718283 48 H 5.880072 6.795565 4.132832 11.228176 6.761240 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439162 1.547847 0.000000 14 C 4.696057 2.528905 1.560222 0.000000 15 C 5.866767 3.896899 2.549975 1.529058 0.000000 16 C 5.365715 2.892101 2.503824 1.499645 2.477762 17 C 7.054254 4.644502 4.772263 3.903892 4.682957 18 C 6.703041 4.263515 4.238445 3.656525 4.326035 19 C 10.730359 8.836018 8.881285 8.881459 9.192122 20 C 7.544394 5.242688 5.249885 4.912729 5.438204 21 C 8.531243 6.309912 6.508887 6.131035 6.725168 22 C 9.485350 7.381091 7.567878 7.321315 7.829439 23 C 9.563958 7.548661 7.585126 7.508339 7.869318 24 C 8.698367 6.686870 6.541523 6.558261 6.809018 25 C 7.652577 5.486699 5.287328 5.200095 5.508822 26 C 3.289511 2.527679 1.516853 2.516186 3.004278 27 C 4.022404 3.635818 2.525820 3.555064 3.568024 28 C 4.602941 4.770995 3.793498 4.696200 4.572139 29 C 4.614746 5.106150 4.334252 5.072556 5.081150 30 C 3.982061 4.384029 3.832056 4.406773 4.702417 31 C 3.266273 3.081949 2.546910 3.134034 3.707945 32 H 3.123128 4.454047 5.119059 6.635895 7.563718 33 H 1.077244 2.824391 3.702183 4.709050 5.898023 34 H 4.704331 2.636350 1.919525 2.479704 3.009578 35 H 4.634531 2.753615 2.157486 1.089612 2.153875 36 H 7.918903 5.584713 5.822011 4.936899 5.688630 37 H 8.707428 6.489347 6.815445 6.306801 7.009187 38 H 10.311638 8.253840 8.534826 8.253659 8.805332 39 H 9.001796 7.131155 6.870171 7.025387 7.144794 40 H 7.110126 4.980035 4.552573 4.566416 4.737497 41 H 4.530846 3.894654 2.722373 3.780400 3.654375 42 H 5.438131 6.153153 5.413603 6.115846 6.037407 43 H 4.437521 5.042202 4.676269 5.095359 5.453643 44 H 2.639338 1.086296 2.183238 2.663897 4.134571 45 H 3.272497 1.087351 2.157227 2.846412 4.213053 46 H 6.183504 4.174979 2.772045 2.157853 1.088361 47 H 6.752564 4.686186 3.498521 2.163478 1.088354 48 H 5.818316 4.236232 2.805392 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715939 6.598199 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714137 3.015062 2.496367 3.708435 1.398893 22 C 5.964672 4.392390 3.763910 2.446757 2.417182 23 C 6.305755 5.195479 4.257333 1.427017 2.791368 24 C 5.521169 4.938338 3.753447 2.446555 2.417678 25 C 4.140534 3.761287 2.479084 3.709155 1.398279 26 C 3.835225 6.192016 5.722830 10.258403 6.734905 27 C 4.828150 7.187976 6.530393 10.534597 7.363235 28 C 6.071598 8.466954 7.874993 11.877490 8.739432 29 C 6.522904 8.911625 8.507898 12.899061 9.517992 30 C 5.829130 8.135025 7.910538 12.682444 9.047153 31 C 4.500065 6.781971 6.560212 11.426551 7.714737 32 H 7.059078 8.501044 7.732375 10.104208 8.038251 33 H 5.474209 7.182841 7.017739 11.440530 8.010869 34 H 2.470607 4.214451 3.203805 7.088412 3.803001 35 H 2.117625 4.259869 4.326763 9.774130 5.691204 36 H 3.478433 1.076107 2.207416 6.598728 2.934284 37 H 4.825376 2.718522 2.721964 4.570572 2.155799 38 H 6.851485 5.050291 4.634634 2.667511 3.396655 39 H 6.157526 5.876036 4.619403 2.667716 3.397220 40 H 3.756286 4.032604 2.677011 4.580307 2.144386 41 H 4.848019 7.102752 6.268854 9.801707 6.920720 42 H 7.580100 9.971387 9.579908 13.921387 10.586449 43 H 6.474546 8.684551 8.601585 13.555194 9.809011 44 H 3.044655 4.662585 4.599635 9.535512 5.744062 45 H 2.631685 3.929778 3.455142 7.854398 4.314499 46 H 2.745164 4.782455 4.140534 8.473150 5.014449 47 H 2.699101 4.526521 4.395805 9.382165 5.560853 48 H 3.427872 5.713628 5.374996 10.150577 6.475080 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421629 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015567 9.053937 8.999724 7.885246 6.674630 27 C 8.706751 9.619120 9.369611 8.139323 7.047015 28 C 10.083736 11.000607 10.733168 9.484539 8.413109 29 C 10.820435 11.834061 11.694414 10.505344 9.356618 30 C 10.279611 11.387092 11.407792 10.316693 9.085834 31 C 8.923613 10.050478 10.126589 9.085127 7.826129 32 H 8.965332 9.529001 9.243444 8.345549 7.704763 33 H 8.978270 10.028614 10.214837 9.380503 8.252747 34 H 5.149418 6.027774 5.844304 4.703568 3.518122 35 H 6.802451 8.064192 8.377854 7.511512 6.139678 36 H 2.909869 4.235157 5.267308 5.289008 4.294267 37 H 1.080595 2.125993 3.378670 3.863240 3.393426 38 H 2.140088 1.080150 2.152042 3.399719 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286571 9.087276 8.705629 7.418922 6.424041 42 H 11.894998 12.899965 12.734555 11.526077 10.397063 43 H 10.990446 12.148141 12.253612 11.212478 9.951782 44 H 6.707937 7.877701 8.206724 7.445641 6.197806 45 H 5.310371 6.355930 6.568161 5.796775 4.630994 46 H 6.362807 7.338523 7.212655 6.061711 4.842005 47 H 6.749251 7.894677 8.044688 7.085028 5.784454 48 H 7.780737 8.868360 8.852771 7.736731 6.467186 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390003 2.373276 2.711019 2.385951 1.380404 32 H 5.139035 5.138071 5.713502 6.260385 6.255925 33 H 3.393443 4.306826 4.736408 4.447858 3.557554 34 H 3.181755 3.591552 4.973208 5.854978 5.614919 35 H 2.709641 3.938198 4.876654 4.949766 4.038842 36 H 7.235000 8.256655 9.528899 9.938488 9.113454 37 H 8.326209 9.154280 10.513629 11.135707 10.472682 38 H 10.034539 10.646551 12.028946 12.830337 12.335227 39 H 8.101298 8.173120 9.470028 10.584976 10.536368 40 H 5.845862 6.097964 7.446170 8.444960 8.270386 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898797 4.197545 5.176106 5.236881 4.263340 45 H 3.443767 4.433340 5.668865 6.124765 5.451778 46 H 3.360042 3.611771 4.716668 5.485279 5.324356 47 H 3.995971 4.611112 5.522658 5.913013 5.448151 48 H 2.664147 3.038905 3.795323 4.214932 3.949901 31 32 33 34 35 31 C 0.000000 32 H 5.718166 0.000000 33 H 2.931711 4.152732 0.000000 34 H 4.416221 5.387793 5.245909 0.000000 35 H 2.804194 7.004723 4.399332 3.488919 0.000000 36 H 7.763601 9.348430 8.016975 5.250816 5.199752 37 H 9.098601 9.414047 9.050800 5.696945 6.828781 38 H 10.984068 10.350230 10.832986 7.057768 8.936617 39 H 9.377552 8.349940 9.752998 4.964092 8.038098 40 H 7.067437 7.169668 7.724813 2.691304 5.585027 41 H 3.358316 5.064830 5.006066 3.154309 4.414028 42 H 3.376734 6.944029 5.221621 6.904316 5.947109 43 H 2.129375 6.934690 3.784781 6.532455 4.530395 44 H 2.971871 5.153341 2.541461 3.533681 2.451239 45 H 4.131009 4.682109 3.705330 2.395316 3.255528 46 H 4.353270 7.438465 6.391713 2.553100 3.054028 47 H 4.500956 8.579767 6.691608 3.837540 2.508617 48 H 3.199579 7.595496 5.774704 3.652755 2.478191 36 37 38 39 40 36 H 0.000000 37 H 2.263698 0.000000 38 H 4.686248 2.449370 0.000000 39 H 6.303977 4.943485 4.291451 0.000000 40 H 4.768684 4.285772 4.942301 2.466036 0.000000 41 H 8.176006 8.844880 10.138406 7.348744 5.422996 42 H 10.993690 12.213713 13.901013 11.566999 9.466481 43 H 9.610218 11.098947 13.062594 11.485910 9.182583 44 H 5.522615 6.719346 8.685108 7.983287 5.777348 45 H 4.826418 5.502912 7.206484 6.318635 4.272385 46 H 5.800072 6.802254 8.358604 6.287278 3.970756 47 H 5.429690 6.936712 8.818379 7.499616 5.132923 48 H 6.718213 8.072453 9.857067 7.990507 5.625087 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657502 6.246346 4.715464 0.000000 45 H 4.478291 7.181649 6.118512 1.767101 0.000000 46 H 3.371588 6.436951 6.187933 4.651612 4.331815 47 H 4.720293 6.816461 6.074749 4.766781 4.906349 48 H 3.315856 5.104033 4.705315 4.427657 4.776918 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389120 0.0704132 0.0657428 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6403786040 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6005267670 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= -0.000019 -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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1665. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2318 101. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1665. Iteration 1 A^-1*A deviation from orthogonality is 3.30D-15 for 1363 31. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 A.U. after 3 cycles NFock= 3 Conv=0.93D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000237 0.000005666 0.000002146 2 9 0.000002831 0.000004327 0.000002013 3 9 -0.000002764 -0.000002360 -0.000001224 4 8 -0.000001138 -0.000001249 -0.000000583 5 7 0.000004726 -0.000001152 0.000000037 6 7 0.000004862 -0.000003813 -0.000000791 7 7 0.000007104 -0.000003201 -0.000000217 8 7 -0.000001386 0.000001190 0.000000368 9 7 -0.000003692 -0.000007398 -0.000003367 10 6 0.000006160 -0.000004740 -0.000001035 11 6 0.000006440 -0.000000567 0.000000304 12 6 0.000003033 0.000000451 0.000000574 13 6 0.000000448 0.000000693 0.000000333 14 6 -0.000001145 0.000003147 0.000001176 15 6 -0.000004016 0.000003361 0.000000821 16 6 -0.000001181 0.000003202 0.000000911 17 6 -0.000000183 0.000004001 0.000001481 18 6 -0.000001126 0.000001608 0.000000702 19 6 -0.000002896 -0.000006077 -0.000002354 20 6 -0.000001620 -0.000000216 -0.000000248 21 6 -0.000000851 -0.000000026 -0.000000282 22 6 -0.000001551 -0.000001748 -0.000000866 23 6 -0.000002806 -0.000003894 -0.000001958 24 6 -0.000003444 -0.000004214 -0.000002271 25 6 -0.000002997 -0.000002321 -0.000001220 26 6 0.000000168 0.000000886 0.000000308 27 6 -0.000001250 -0.000000824 -0.000000504 28 6 -0.000001289 -0.000000777 -0.000000430 29 6 -0.000000066 0.000001050 0.000000389 30 6 0.000001375 0.000002733 0.000001189 31 6 0.000001480 0.000002580 0.000001185 32 1 0.000006545 -0.000006662 -0.000001739 33 1 0.000006855 0.000000798 0.000001204 34 1 -0.000001313 -0.000001144 -0.000000669 35 1 -0.000000113 0.000004743 0.000001814 36 1 0.000000145 0.000004830 0.000001863 37 1 0.000000189 0.000001593 0.000000626 38 1 -0.000000751 -0.000001698 -0.000000710 39 1 -0.000004397 -0.000005877 -0.000002768 40 1 -0.000003510 -0.000002556 -0.000001400 41 1 -0.000002285 -0.000002225 -0.000001139 42 1 -0.000000170 0.000001065 0.000000390 43 1 0.000002406 0.000004152 0.000001895 44 1 0.000004017 0.000002336 0.000001391 45 1 0.000003138 0.000000060 0.000000446 46 1 -0.000005034 0.000001762 0.000000054 47 1 -0.000004971 0.000005015 0.000001319 48 1 -0.000004212 0.000003492 0.000000837 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007398 RMS 0.000002784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000383 RMS 0.000000080 Search for a local minimum. Step number 32 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 DE= 2.00D-11 DEPred=-1.75D-11 R=-1.15D+00 Trust test=-1.15D+00 RLast= 9.78D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00194 0.00240 0.00302 0.00365 0.00701 Eigenvalues --- 0.00845 0.01115 0.01343 0.01686 0.01770 Eigenvalues --- 0.01833 0.01883 0.01948 0.02114 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02239 0.02242 Eigenvalues --- 0.02247 0.02256 0.02266 0.02274 0.02282 Eigenvalues --- 0.02297 0.02309 0.02315 0.02322 0.02561 Eigenvalues --- 0.02595 0.02659 0.03171 0.03817 0.04685 Eigenvalues --- 0.04838 0.04977 0.05404 0.05451 0.05613 Eigenvalues --- 0.05696 0.05953 0.06029 0.06573 0.06899 Eigenvalues --- 0.07550 0.08286 0.08548 0.09615 0.12738 Eigenvalues --- 0.15522 0.15692 0.15736 0.15901 0.15980 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16013 Eigenvalues --- 0.16066 0.16072 0.16133 0.16388 0.17027 Eigenvalues --- 0.19127 0.19385 0.20508 0.22049 0.22257 Eigenvalues --- 0.22779 0.22958 0.23076 0.23611 0.24001 Eigenvalues --- 0.24168 0.24599 0.24937 0.24992 0.25109 Eigenvalues --- 0.25164 0.25620 0.25814 0.26154 0.26298 Eigenvalues --- 0.29434 0.30024 0.30441 0.31189 0.32690 Eigenvalues --- 0.33639 0.34308 0.34730 0.34954 0.35018 Eigenvalues --- 0.35086 0.35180 0.35342 0.35840 0.35949 Eigenvalues --- 0.35973 0.35993 0.36029 0.36070 0.36202 Eigenvalues --- 0.36400 0.36482 0.36598 0.37007 0.38486 Eigenvalues --- 0.39062 0.40115 0.41356 0.42264 0.42918 Eigenvalues --- 0.43245 0.43941 0.46109 0.46296 0.46841 Eigenvalues --- 0.47234 0.47593 0.47688 0.47950 0.48386 Eigenvalues --- 0.48858 0.49384 0.50176 0.52539 0.52809 Eigenvalues --- 0.53463 0.54052 0.54518 0.55921 0.60174 Eigenvalues --- 0.63920 0.67368 1.28640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-1.41903825D-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: 0.37186 0.62814 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 3.27146 -0.00000 -0.00000 -0.00000 -0.00000 3.27146 R2 3.23498 0.00000 0.00000 0.00000 0.00000 3.23498 R3 2.56207 0.00000 0.00000 0.00000 0.00000 2.56207 R4 2.53989 -0.00000 -0.00000 -0.00000 -0.00000 2.53989 R5 2.65512 -0.00000 -0.00000 0.00000 -0.00000 2.65512 R6 1.83791 -0.00000 0.00000 0.00000 0.00000 1.83791 R7 2.54863 0.00000 -0.00000 0.00000 0.00000 2.54863 R8 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R9 2.72579 0.00000 0.00000 -0.00000 -0.00000 2.72579 R10 2.49241 -0.00000 -0.00000 0.00000 -0.00000 2.49241 R11 2.56234 0.00000 0.00000 -0.00000 0.00000 2.56234 R12 2.49187 -0.00000 -0.00000 -0.00000 -0.00000 2.49187 R13 2.45953 0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60092 0.00000 -0.00000 0.00000 -0.00000 2.60092 R15 2.19096 -0.00000 -0.00000 -0.00000 -0.00000 2.19096 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03570 -0.00000 -0.00000 0.00000 -0.00000 2.03570 R18 2.92501 -0.00000 -0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 0.00000 0.00000 -0.00000 0.00000 2.05280 R20 2.05480 0.00000 0.00000 0.00000 0.00000 2.05480 R21 2.94839 0.00000 0.00000 0.00000 0.00000 2.94839 R22 2.86644 0.00000 -0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 -0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 -0.00000 -0.00000 -0.00000 -0.00000 2.83392 R25 2.05907 0.00000 -0.00000 -0.00000 -0.00000 2.05907 R26 2.05670 -0.00000 -0.00000 0.00000 -0.00000 2.05670 R27 2.05669 0.00000 0.00000 -0.00000 0.00000 2.05669 R28 2.05700 -0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58397 -0.00000 -0.00000 0.00000 -0.00000 2.58397 R30 2.03355 -0.00000 0.00000 -0.00000 0.00000 2.03355 R31 2.77040 -0.00000 -0.00000 0.00000 -0.00000 2.77040 R32 2.69667 0.00000 0.00000 0.00000 0.00000 2.69667 R33 2.64352 -0.00000 -0.00000 -0.00000 -0.00000 2.64352 R34 2.64236 -0.00000 -0.00000 0.00000 -0.00000 2.64236 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 -0.00000 0.00000 -0.00000 0.00000 2.04203 R37 2.64321 0.00000 -0.00000 0.00000 0.00000 2.64321 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64087 0.00000 0.00000 0.00000 0.00000 2.64087 R40 2.61221 0.00000 -0.00000 0.00000 -0.00000 2.61221 R41 2.04143 0.00000 -0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 0.00000 2.04024 R43 2.62874 -0.00000 -0.00000 0.00000 0.00000 2.62874 R44 2.62672 0.00000 -0.00000 0.00000 0.00000 2.62672 R45 2.61242 -0.00000 -0.00000 0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 -0.00000 0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 -0.00000 0.00000 2.61186 R48 2.62292 -0.00000 -0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.794922D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902560 8.103162 6.706896 2 9 0 -1.698139 11.030766 3.033313 3 9 0 2.321061 9.169924 -0.074331 4 8 0 1.177346 8.315345 4.492190 5 7 0 1.079664 11.286621 4.980820 6 7 0 2.365385 11.070321 5.325876 7 7 0 2.158749 13.024926 4.211952 8 7 0 -0.480472 7.326285 6.511768 9 7 0 3.576952 4.014945 12.028666 10 6 0 2.968335 12.140034 4.844482 11 6 0 0.977422 12.448241 4.315447 12 6 0 0.046907 10.313782 5.240813 13 6 0 0.063491 9.133608 4.239442 14 6 0 -1.258089 8.319200 4.395837 15 6 0 -1.262397 7.089514 3.487064 16 6 0 -1.427846 7.895334 5.824282 17 6 0 -2.170509 7.374875 8.072264 18 6 0 -0.877183 7.027858 7.795471 19 6 0 2.820676 4.525119 11.313126 20 6 0 0.069114 6.385340 8.712503 21 6 0 -0.209282 6.270934 10.078632 22 6 0 0.686434 5.660013 10.934121 23 6 0 1.889785 5.153200 10.432595 24 6 0 2.181272 5.264685 9.070397 25 6 0 1.275633 5.875348 8.223215 26 6 0 0.192690 9.629688 2.811838 27 6 0 1.221298 9.171734 1.994938 28 6 0 1.317615 9.628088 0.693559 29 6 0 0.423889 10.533472 0.153340 30 6 0 -0.604498 11.000354 0.960159 31 6 0 -0.698084 10.542383 2.259012 32 1 0 4.029001 12.289408 4.960866 33 1 0 0.037737 12.824085 3.946412 34 1 0 0.992102 7.854246 5.328245 35 1 0 -2.085125 8.974985 4.125260 36 1 0 -2.727343 7.232236 8.981988 37 1 0 -1.127413 6.672882 10.482563 38 1 0 0.464625 5.578242 11.988084 39 1 0 3.110518 4.872015 8.683989 40 1 0 1.494771 5.956437 7.169152 41 1 0 1.937716 8.464932 2.381631 42 1 0 0.534354 10.864933 -0.868189 43 1 0 -1.329098 11.713530 0.596341 44 1 0 -0.907565 10.831501 5.209359 45 1 0 0.199088 9.920992 6.243255 46 1 0 -0.411927 6.452172 3.721638 47 1 0 -2.177886 6.517981 3.627581 48 1 0 -1.197574 7.387337 2.442090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849403 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647105 4.215477 4.784506 0.000000 5 N 5.382552 3.402122 5.619255 3.012770 0.000000 6 N 6.201814 4.665795 5.725008 3.113898 1.348677 7 N 7.487681 4.499051 5.767115 4.818904 2.185701 8 N 2.551103 5.225471 7.390825 2.793796 4.523504 9 N 9.328388 12.568401 13.214901 9.002779 10.430046 10 C 7.364260 5.127064 5.782321 4.237923 2.077012 11 C 6.297063 3.288119 5.641177 4.141501 1.342585 12 C 3.966812 2.903844 5.893296 2.414969 1.442428 13 C 3.993446 2.856099 4.868940 1.405029 2.493534 14 C 2.844636 3.066383 5.789339 2.437343 3.822680 15 C 3.752991 3.991144 5.463772 2.909517 5.033117 16 C 1.731179 4.206364 7.104401 2.955995 4.301147 17 C 1.711879 6.243373 9.474356 4.990947 5.951674 18 C 2.538391 6.274982 8.760765 4.097607 5.467045 19 C 8.171609 11.458554 12.308453 7.974430 9.425877 20 C 3.975452 7.546944 9.488605 4.771179 6.242534 21 C 4.688220 8.631872 10.857690 6.108248 7.266787 22 C 6.059644 9.846519 11.669511 6.985002 8.200923 23 C 6.749051 10.107837 11.256801 6.767212 8.246030 24 C 6.283983 9.205645 9.944671 5.592350 7.362194 25 C 4.971888 7.896628 8.988683 4.459125 6.311371 26 C 5.204070 2.363748 3.615427 2.349602 2.869953 27 C 6.352212 3.613493 2.343365 2.640378 3.661734 28 C 7.503033 4.066538 1.344051 4.021513 4.603037 29 C 7.740851 3.611724 2.347415 4.930862 4.929689 30 C 6.833726 2.344130 3.602713 4.781159 4.368531 31 C 5.531111 1.355791 4.055043 3.669335 3.335043 32 H 8.283707 6.172501 6.164532 4.913732 3.115215 33 H 6.209085 2.657632 5.893457 4.682447 2.125889 34 H 4.138965 4.753356 5.717077 0.972583 3.451025 35 H 2.844841 2.359733 6.090077 3.348653 4.011425 36 H 2.442388 7.132659 10.547888 6.047976 6.851328 37 H 4.410499 8.649173 11.383110 6.625267 7.511787 38 H 6.753081 10.704928 12.721965 8.011750 9.059008 39 H 7.106780 9.642797 9.787923 5.758894 7.680170 40 H 4.915143 7.283451 7.967264 3.582085 5.776848 41 H 6.501313 4.497515 2.583741 2.248332 3.931153 42 H 8.764798 4.498138 2.587584 5.970553 5.889490 43 H 7.269761 2.557575 4.499266 5.745220 5.020761 44 H 3.696817 2.323767 6.411103 3.345478 2.051449 45 H 3.624871 3.890347 6.706621 2.569303 2.057693 46 H 4.223836 4.805378 5.409693 2.567285 5.213663 47 H 3.538380 4.576958 6.401365 3.903287 5.931511 48 H 4.648436 3.724874 4.678758 3.271751 5.180287 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850057 6.687986 0.000000 9 N 9.806815 12.012164 7.606827 0.000000 10 C 1.318929 1.355934 6.151934 10.862779 0.000000 11 C 2.201379 1.318640 5.760531 11.720571 2.082932 12 C 2.440272 3.587302 3.289163 9.910172 3.467998 13 C 3.198423 4.419640 2.953942 9.960779 4.224072 14 C 4.643620 5.818287 2.463277 10.008212 5.715130 15 C 5.691121 6.889037 3.133098 10.287431 6.726770 16 C 4.971676 6.463435 1.301527 8.865653 6.189014 17 C 6.463228 8.097381 2.300812 7.744389 7.715766 18 C 5.740615 7.617304 1.376348 6.843749 7.044905 19 C 8.882237 11.095565 6.465072 1.159408 9.992602 20 C 6.220222 8.288887 2.455740 5.377791 7.515556 21 C 7.228535 9.254292 3.729588 4.819511 8.481739 22 C 7.971369 10.079544 4.867785 3.501339 9.180492 23 C 7.830524 10.036574 5.070829 2.586426 9.011445 24 C 6.910915 9.155672 4.228671 3.501590 8.108529 25 C 6.047303 8.245398 2.849240 4.820646 7.316239 26 C 3.621659 4.165735 4.410023 11.310548 4.258835 27 C 4.001089 4.543243 5.167538 11.524638 4.470217 28 C 4.963488 4.962369 6.510220 12.848993 5.124929 29 C 5.550923 5.068473 7.178686 13.908860 5.573335 30 C 5.280586 4.723197 6.658418 13.740172 5.399256 31 C 4.366831 4.258931 5.336345 12.503181 4.762328 32 H 2.094521 2.144691 6.882821 10.891504 1.077437 33 H 3.224369 2.146985 6.088957 12.467952 3.140519 34 H 3.497007 5.416929 1.961617 8.143544 4.744207 35 H 5.063492 5.866857 3.314897 10.914437 6.006019 36 H 7.350778 8.954463 3.340548 7.705669 8.581735 37 H 7.624206 9.511460 4.075865 5.620153 8.857361 38 H 8.840862 10.899146 5.825710 3.483120 10.017820 39 H 7.088804 9.347456 4.861810 3.484106 8.221078 40 H 5.505220 7.690867 2.492032 5.632029 6.768482 41 H 3.954685 4.918585 4.919571 10.749640 4.542486 42 H 6.462299 5.754309 8.247161 14.916723 6.339145 43 H 6.035845 5.192060 7.413525 14.629955 6.057767 44 H 3.283719 3.899772 3.763670 10.633873 4.107066 45 H 2.618279 4.195339 2.695627 8.930976 3.814373 46 H 5.622663 7.074594 2.924653 9.531944 6.711089 47 H 6.652017 7.841444 3.442834 10.486257 7.718285 48 H 5.880074 6.795567 4.132825 11.228160 6.761243 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439162 1.547847 0.000000 14 C 4.696057 2.528904 1.560222 0.000000 15 C 5.866768 3.896899 2.549975 1.529057 0.000000 16 C 5.365711 2.892097 2.503822 1.499645 2.477763 17 C 7.054232 4.644484 4.772256 3.903893 4.682965 18 C 6.703035 4.263510 4.238442 3.656524 4.326033 19 C 10.730376 8.836029 8.881287 8.881457 9.192109 20 C 7.544395 5.242688 5.249884 4.912727 5.438198 21 C 8.531218 6.309892 6.508874 6.131032 6.725169 22 C 9.485334 7.381078 7.567869 7.321311 7.829436 23 C 9.563971 7.548669 7.585127 7.508337 7.869306 24 C 8.698407 6.686898 6.541535 6.558260 6.808999 25 C 7.652614 5.486728 5.287342 5.200094 5.508804 26 C 3.289511 2.527679 1.516853 2.516186 3.004280 27 C 4.022404 3.635817 2.525820 3.555065 3.568028 28 C 4.602940 4.770995 3.793498 4.696201 4.572143 29 C 4.614745 5.106150 4.334252 5.072557 5.081154 30 C 3.982060 4.384029 3.832056 4.406774 4.702420 31 C 3.266273 3.081949 2.546910 3.134034 3.707947 32 H 3.123128 4.454047 5.119061 6.635896 7.563721 33 H 1.077244 2.824390 3.702182 4.709048 5.898021 34 H 4.704335 2.636353 1.919526 2.479703 3.009573 35 H 4.634530 2.753615 2.157487 1.089612 2.153875 36 H 7.918876 5.584692 5.822002 4.936900 5.688640 37 H 8.707377 6.489308 6.815422 6.306795 7.009194 38 H 10.311605 8.253817 8.534810 8.253654 8.805333 39 H 9.001859 7.131199 6.870192 7.025387 7.144769 40 H 7.110190 4.980086 4.552601 4.566417 4.737469 41 H 4.530845 3.894654 2.722372 3.780402 3.654379 42 H 5.438130 6.153152 5.413603 6.115847 6.037411 43 H 4.437520 5.042202 4.676269 5.095359 5.453646 44 H 2.639338 1.086296 2.183238 2.663896 4.134571 45 H 3.272497 1.087351 2.157227 2.846411 4.213051 46 H 6.183505 4.174979 2.772046 2.157853 1.088361 47 H 6.752563 4.686185 3.498521 2.163478 1.088354 48 H 5.818317 4.236232 2.805391 2.165446 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715939 6.598199 5.684343 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714135 3.015064 2.496367 3.708436 1.398893 22 C 5.964670 4.392391 3.763910 2.446757 2.417182 23 C 6.305754 5.195478 4.257332 1.427018 2.791367 24 C 5.521169 4.938337 3.753446 2.446555 2.417678 25 C 4.140534 3.761284 2.479084 3.709155 1.398279 26 C 3.835224 6.192010 5.722828 10.258404 6.734903 27 C 4.828150 7.187972 6.530391 10.534594 7.363233 28 C 6.071599 8.466952 7.874992 11.877487 8.739430 29 C 6.522904 8.911622 8.507896 12.899060 9.517991 30 C 5.829129 8.135019 7.910536 12.682446 9.047152 31 C 4.500064 6.781965 6.560209 11.426554 7.714736 32 H 7.059075 8.501021 7.732369 10.104229 8.038252 33 H 5.474204 7.182820 7.017734 11.440545 8.010871 34 H 2.470605 4.214445 3.203802 7.088411 3.802998 35 H 2.117625 4.259869 4.326763 9.774130 5.691204 36 H 3.478433 1.076107 2.207416 6.598727 2.934284 37 H 4.825373 2.718526 2.721963 4.570573 2.155799 38 H 6.851483 5.050294 4.634634 2.667511 3.396655 39 H 6.157527 5.876033 4.619402 2.667716 3.397220 40 H 3.756287 4.032599 2.677010 4.580308 2.144386 41 H 4.848020 7.102749 6.268852 9.801702 6.920717 42 H 7.580100 9.971384 9.579906 13.921385 10.586447 43 H 6.474545 8.684545 8.601583 13.555197 9.809011 44 H 3.044651 4.662565 4.599630 9.535523 5.744063 45 H 2.631681 3.929756 3.455135 7.854411 4.314501 46 H 2.745163 4.782462 4.140531 8.473131 5.014439 47 H 2.699103 4.526536 4.395806 9.382150 5.560848 48 H 3.427872 5.713635 5.374995 10.150562 6.475073 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782773 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015555 9.053927 8.999724 7.885257 6.674641 27 C 8.706739 9.619108 9.369608 8.139330 7.047024 28 C 10.083724 11.000596 10.733165 9.484545 8.413117 29 C 10.820423 11.834051 11.694412 10.505352 9.356627 30 C 10.279600 11.387083 11.407792 10.316704 9.085844 31 C 8.923601 10.050470 10.126590 9.085139 7.826141 32 H 8.965299 9.528976 9.243459 8.345602 7.704811 33 H 8.978247 10.028599 10.214849 9.380538 8.252780 34 H 5.149405 6.027763 5.844303 4.703578 3.518135 35 H 6.802449 8.064190 8.377854 7.511514 6.139680 36 H 2.909872 4.235160 5.267307 5.289004 4.294263 37 H 1.080595 2.125994 3.378671 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399720 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136478 1.079651 41 H 8.286559 9.087263 8.705624 7.418928 6.424049 42 H 11.894987 12.899955 12.734553 11.526084 10.397071 43 H 10.990436 12.148132 12.253613 11.212489 9.951793 44 H 6.707919 7.877690 8.206733 7.445667 6.197832 45 H 5.310349 6.355916 6.568171 5.796807 4.631028 46 H 6.362805 7.338516 7.212639 6.061685 4.841981 47 H 6.749259 7.894679 8.044675 7.085002 5.784429 48 H 7.780736 8.868355 8.852759 7.736711 6.467168 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390003 2.373276 2.711019 2.385951 1.380404 32 H 5.139038 5.138075 5.713505 6.260387 6.255927 33 H 3.393440 4.306823 4.736404 4.447855 3.557550 34 H 3.181755 3.591552 4.973207 5.854978 5.614919 35 H 2.709641 3.938199 4.876654 4.949766 4.038842 36 H 7.234993 8.256651 9.528896 9.938484 9.113448 37 H 8.326187 9.154260 10.513610 11.135688 10.472661 38 H 10.034524 10.646535 12.028929 12.830321 12.335212 39 H 8.101317 8.173135 9.470042 10.584992 10.536387 40 H 5.845886 6.097984 7.446187 8.444978 8.270407 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898797 4.197545 5.176106 5.236881 4.263340 45 H 3.443766 4.433339 5.668864 6.124765 5.451778 46 H 3.360046 3.611777 4.716675 5.485285 5.324360 47 H 3.995972 4.611115 5.522661 5.913016 5.448152 48 H 2.664148 3.038907 3.795326 4.214936 3.949905 31 32 33 34 35 31 C 0.000000 32 H 5.718167 0.000000 33 H 2.931708 4.152732 0.000000 34 H 4.416221 5.387799 5.245911 0.000000 35 H 2.804193 7.004724 4.399329 3.488919 0.000000 36 H 7.763593 9.348400 8.016949 5.250810 5.199753 37 H 9.098579 9.413983 9.050753 5.696925 6.828776 38 H 10.984054 10.350184 10.832957 7.057753 8.936615 39 H 9.377572 8.350028 9.753053 4.964111 8.038102 40 H 7.067460 7.169753 7.724868 2.691336 5.585030 41 H 3.358316 5.064833 5.006064 3.154308 4.414028 42 H 3.376734 6.944031 5.221617 6.904316 5.947109 43 H 2.129375 6.934691 3.784777 6.532455 4.530394 44 H 2.971871 5.153340 2.541461 3.533683 2.451238 45 H 4.131009 4.682109 3.705330 2.395319 3.255528 46 H 4.353273 7.438470 6.391712 2.553095 3.054028 47 H 4.500957 8.579770 6.691605 3.837537 2.508617 48 H 3.199582 7.595499 5.774703 3.652749 2.478191 36 37 38 39 40 36 H 0.000000 37 H 2.263708 0.000000 38 H 4.686253 2.449371 0.000000 39 H 6.303972 4.943486 4.291451 0.000000 40 H 4.768677 4.285771 4.942301 2.466038 0.000000 41 H 8.176003 8.844860 10.138388 7.348757 5.423016 42 H 10.993687 12.213694 13.900997 11.567013 9.466498 43 H 9.610211 11.098927 13.062580 11.485929 9.182603 44 H 5.522593 6.719309 8.685087 7.983327 5.777391 45 H 4.826393 5.502867 7.206459 6.318685 4.272444 46 H 5.800081 6.802260 8.358602 6.287244 3.970718 47 H 5.429709 6.936733 8.818389 7.499579 5.132881 48 H 6.718223 8.072457 9.857065 7.990482 5.625061 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657502 6.246347 4.715464 0.000000 45 H 4.478290 7.181648 6.118512 1.767101 0.000000 46 H 3.371593 6.436957 6.187937 4.651611 4.331813 47 H 4.720296 6.816465 6.074750 4.766780 4.906347 48 H 3.315857 5.104037 4.705319 4.427657 4.776916 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389122 0.0704131 0.0657429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6406060149 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6007541729 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= 0.000008 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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1665. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3463 3286. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1665. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 2977 2429. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000017 0.000005663 0.000002206 2 9 0.000002902 0.000004274 0.000001990 3 9 -0.000002713 -0.000002399 -0.000001261 4 8 -0.000001060 -0.000001309 -0.000000653 5 7 0.000004836 -0.000001334 0.000000154 6 7 0.000004380 -0.000003662 -0.000000916 7 7 0.000007518 -0.000003009 -0.000000277 8 7 -0.000001518 0.000001283 0.000000348 9 7 -0.000003667 -0.000007399 -0.000003339 10 6 0.000006203 -0.000004670 -0.000001055 11 6 0.000006296 -0.000001067 0.000000502 12 6 0.000003210 0.000000667 0.000000593 13 6 0.000000234 0.000000783 0.000000336 14 6 -0.000001116 0.000003187 0.000001039 15 6 -0.000004019 0.000003378 0.000000812 16 6 -0.000000742 0.000003056 0.000001214 17 6 -0.000000299 0.000003986 0.000001531 18 6 -0.000001032 0.000001748 0.000000307 19 6 -0.000003145 -0.000005914 -0.000002607 20 6 -0.000001611 -0.000000265 -0.000000277 21 6 -0.000000889 -0.000000060 -0.000000101 22 6 -0.000001381 -0.000001903 -0.000000895 23 6 -0.000002690 -0.000003958 -0.000001891 24 6 -0.000003427 -0.000004182 -0.000002026 25 6 -0.000002890 -0.000002339 -0.000001280 26 6 0.000000152 0.000000851 0.000000364 27 6 -0.000001249 -0.000000851 -0.000000474 28 6 -0.000001346 -0.000000719 -0.000000449 29 6 -0.000000061 0.000001037 0.000000386 30 6 0.000001372 0.000002735 0.000001227 31 6 0.000001416 0.000002632 0.000001189 32 1 0.000006563 -0.000006656 -0.000001759 33 1 0.000006777 0.000000917 0.000001162 34 1 -0.000001334 -0.000001190 -0.000000603 35 1 -0.000000124 0.000004742 0.000001803 36 1 0.000000107 0.000004817 0.000001875 37 1 0.000000138 0.000001529 0.000000611 38 1 -0.000000802 -0.000001732 -0.000000754 39 1 -0.000004410 -0.000005797 -0.000002775 40 1 -0.000003498 -0.000002495 -0.000001379 41 1 -0.000002279 -0.000002249 -0.000001146 42 1 -0.000000174 0.000001062 0.000000388 43 1 0.000002420 0.000004148 0.000001896 44 1 0.000004044 0.000002323 0.000001396 45 1 0.000003107 0.000000072 0.000000388 46 1 -0.000005024 0.000001761 0.000000061 47 1 -0.000004976 0.000005015 0.000001320 48 1 -0.000004214 0.000003492 0.000000818 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007518 RMS 0.000002781 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 0.000000038 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= 3.05D-11 DEPred=-3.79D-11 R=-8.03D-01 Trust test=-8.03D-01 RLast= 6.99D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00175 0.00236 0.00325 0.00346 0.00690 Eigenvalues --- 0.00848 0.01124 0.01346 0.01683 0.01771 Eigenvalues --- 0.01831 0.01885 0.01948 0.02115 0.02123 Eigenvalues --- 0.02184 0.02193 0.02228 0.02240 0.02245 Eigenvalues --- 0.02246 0.02256 0.02266 0.02275 0.02282 Eigenvalues --- 0.02297 0.02309 0.02315 0.02322 0.02561 Eigenvalues --- 0.02605 0.02659 0.03170 0.03844 0.04692 Eigenvalues --- 0.04835 0.04958 0.05393 0.05456 0.05614 Eigenvalues --- 0.05697 0.05972 0.05997 0.06585 0.06904 Eigenvalues --- 0.07565 0.08334 0.08563 0.09616 0.12749 Eigenvalues --- 0.15531 0.15709 0.15749 0.15895 0.15982 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16014 Eigenvalues --- 0.16069 0.16076 0.16135 0.16406 0.17014 Eigenvalues --- 0.19095 0.19407 0.20435 0.22047 0.22226 Eigenvalues --- 0.22824 0.22931 0.23064 0.23601 0.23994 Eigenvalues --- 0.24145 0.24584 0.24936 0.24995 0.25107 Eigenvalues --- 0.25162 0.25649 0.25837 0.26153 0.26361 Eigenvalues --- 0.29462 0.30033 0.30474 0.31191 0.32697 Eigenvalues --- 0.33680 0.34316 0.34730 0.34955 0.35017 Eigenvalues --- 0.35087 0.35194 0.35348 0.35843 0.35949 Eigenvalues --- 0.35973 0.35992 0.36028 0.36077 0.36211 Eigenvalues --- 0.36401 0.36480 0.36588 0.37010 0.38455 Eigenvalues --- 0.39052 0.40182 0.41299 0.42256 0.42914 Eigenvalues --- 0.43236 0.43956 0.46116 0.46319 0.46849 Eigenvalues --- 0.47250 0.47596 0.47717 0.47964 0.48409 Eigenvalues --- 0.48858 0.49445 0.50209 0.52547 0.52715 Eigenvalues --- 0.53481 0.54043 0.54550 0.55848 0.60143 Eigenvalues --- 0.63895 0.67263 1.28666 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-3.21988966D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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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2.45953 -0.00000 -0.00000 0.00000 -0.00000 2.45953 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19096 -0.00000 0.00000 -0.00000 -0.00000 2.19096 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92501 -0.00000 0.00000 -0.00000 0.00000 2.92501 R19 2.05280 0.00000 -0.00000 0.00000 0.00000 2.05280 R20 2.05480 -0.00000 -0.00000 0.00000 -0.00000 2.05480 R21 2.94839 -0.00000 -0.00000 0.00000 -0.00000 2.94839 R22 2.86644 -0.00000 -0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05907 0.00000 0.00000 0.00000 0.00000 2.05907 R26 2.05670 -0.00000 0.00000 -0.00000 -0.00000 2.05670 R27 2.05669 0.00000 -0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58397 0.00000 0.00000 -0.00000 0.00000 2.58397 R30 2.03355 0.00000 -0.00000 0.00000 -0.00000 2.03355 R31 2.77040 0.00000 0.00000 -0.00000 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0.00435 D116 -3.14157 0.00000 0.00000 -0.00000 0.00000 -3.14157 D117 -0.00453 -0.00000 -0.00000 0.00000 -0.00000 -0.00453 D118 3.13423 -0.00000 0.00000 -0.00000 -0.00000 3.13423 D119 3.14144 -0.00000 -0.00000 0.00000 -0.00000 3.14144 D120 -0.00298 -0.00000 -0.00000 -0.00000 -0.00000 -0.00298 D121 3.12265 0.00000 0.00000 -0.00000 0.00000 3.12265 D122 0.00187 0.00000 0.00000 -0.00000 0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 0.00000 0.00000 -0.01617 D124 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-6.388196D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902564 8.103154 6.706893 2 9 0 -1.698135 11.030771 3.033318 3 9 0 2.321055 9.169922 -0.074335 4 8 0 1.177345 8.315340 4.492187 5 7 0 1.079669 11.286617 4.980819 6 7 0 2.365392 11.070313 5.325866 7 7 0 2.158753 13.024923 4.211952 8 7 0 -0.480472 7.326286 6.511768 9 7 0 3.576954 4.014958 12.028673 10 6 0 2.968341 12.140026 4.844473 11 6 0 0.977425 12.448240 4.315452 12 6 0 0.046912 10.313779 5.240814 13 6 0 0.063492 9.133606 4.239442 14 6 0 -1.258090 8.319201 4.395837 15 6 0 -1.262402 7.089516 3.487062 16 6 0 -1.427847 7.895333 5.824282 17 6 0 -2.170513 7.374866 8.072261 18 6 0 -0.877184 7.027855 7.795470 19 6 0 2.820678 4.525129 11.313132 20 6 0 0.069112 6.385340 8.712503 21 6 0 -0.209289 6.270924 10.078630 22 6 0 0.686428 5.660006 10.934120 23 6 0 1.889786 5.153206 10.432599 24 6 0 2.181279 5.264701 9.070402 25 6 0 1.275639 5.875361 8.223219 26 6 0 0.192690 9.629688 2.811838 27 6 0 1.221295 9.171732 1.994936 28 6 0 1.317612 9.628088 0.693558 29 6 0 0.423887 10.533475 0.153341 30 6 0 -0.604497 11.000359 0.960162 31 6 0 -0.698083 10.542387 2.259015 32 1 0 4.029008 12.289397 4.960851 33 1 0 0.037739 12.824087 3.946424 34 1 0 0.992101 7.854241 5.328243 35 1 0 -2.085125 8.974988 4.125262 36 1 0 -2.727348 7.232224 8.981984 37 1 0 -1.127426 6.672862 10.482558 38 1 0 0.464613 5.578227 11.988082 39 1 0 3.110531 4.872042 8.683997 40 1 0 1.494782 5.956458 7.169158 41 1 0 1.937712 8.464927 2.381627 42 1 0 0.534352 10.864937 -0.868188 43 1 0 -1.329096 11.713537 0.596347 44 1 0 -0.907559 10.831499 5.209364 45 1 0 0.199096 9.920987 6.243256 46 1 0 -0.411933 6.452172 3.721634 47 1 0 -2.177893 6.517985 3.627580 48 1 0 -1.197580 7.387341 2.442089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849407 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647107 4.215477 4.784506 0.000000 5 N 5.382560 3.402119 5.619254 3.012771 0.000000 6 N 6.201825 4.665790 5.724999 3.113897 1.348677 7 N 7.487689 4.499046 5.767117 4.818907 2.185701 8 N 2.551103 5.225469 7.390826 2.793796 4.523502 9 N 9.328389 12.568397 13.214906 9.002779 10.430039 10 C 7.364270 5.127059 5.782315 4.237924 2.077012 11 C 6.297069 3.288116 5.641182 4.141505 1.342585 12 C 3.966820 2.903844 5.893296 2.414969 1.442428 13 C 3.993449 2.856098 4.868940 1.405029 2.493534 14 C 2.844635 3.066384 5.789339 2.437343 3.822680 15 C 3.752986 3.991145 5.463772 2.909516 5.033117 16 C 1.731180 4.206365 7.104402 2.955995 4.301148 17 C 1.711879 6.243375 9.474357 4.990949 5.951680 18 C 2.538391 6.274981 8.760766 4.097608 5.467046 19 C 8.171609 11.458550 12.308457 7.974430 9.425870 20 C 3.975452 7.546942 9.488607 4.771180 6.242533 21 C 4.688220 8.631873 10.857695 6.108252 7.266793 22 C 6.059644 9.846519 11.669516 6.985006 8.200926 23 C 6.749051 10.107834 11.256805 6.767212 8.246025 24 C 6.283983 9.205639 9.944672 5.592347 7.362181 25 C 4.971889 7.896623 8.988683 4.459121 6.311359 26 C 5.204072 2.363748 3.615427 2.349602 2.869952 27 C 6.352213 3.613493 2.343365 2.640379 3.661733 28 C 7.503034 4.066538 1.344051 4.021513 4.603036 29 C 7.740852 3.611725 2.347415 4.930862 4.929687 30 C 6.833728 2.344130 3.602713 4.781159 4.368528 31 C 5.531113 1.355791 4.055043 3.669335 3.335041 32 H 8.283718 6.172495 6.164521 4.913732 3.115215 33 H 6.209089 2.657631 5.893467 4.682452 2.125889 34 H 4.138968 4.753356 5.717078 0.972583 3.451025 35 H 2.844841 2.359734 6.090077 3.348653 4.011424 36 H 2.442387 7.132662 10.547888 6.047978 6.851336 37 H 4.410498 8.649177 11.383116 6.625274 7.511801 38 H 6.753080 10.704929 12.721971 8.011755 9.059015 39 H 7.106781 9.642789 9.787923 5.758888 7.680150 40 H 4.915145 7.283443 7.967262 3.582076 5.776828 41 H 6.501314 4.497515 2.583741 2.248332 3.931154 42 H 8.764799 4.498138 2.587584 5.970553 5.889487 43 H 7.269763 2.557575 4.499266 5.745220 5.020757 44 H 3.696824 2.323767 6.411104 3.345478 2.051449 45 H 3.624882 3.890347 6.706621 2.569303 2.057693 46 H 4.223832 4.805378 5.409692 2.567284 5.213663 47 H 3.538372 4.576958 6.401365 3.903287 5.931511 48 H 4.648432 3.724874 4.678758 3.271750 5.180286 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850056 6.687984 0.000000 9 N 9.806811 12.012156 7.606828 0.000000 10 C 1.318929 1.355934 6.151933 10.862775 0.000000 11 C 2.201379 1.318640 5.760528 11.720562 2.082932 12 C 2.440272 3.587302 3.289160 9.910164 3.467998 13 C 3.198421 4.419641 2.953941 9.960778 4.224071 14 C 4.643619 5.818286 2.463277 10.008214 5.715129 15 C 5.691119 6.889037 3.133101 10.287438 6.726768 16 C 4.971678 6.463436 1.301527 8.865654 6.189016 17 C 6.463239 8.097387 2.300812 7.744389 7.715775 18 C 5.740620 7.617306 1.376347 6.843749 7.044909 19 C 8.882234 11.095558 6.465072 1.159408 9.992598 20 C 6.220224 8.288886 2.455740 5.377792 7.515558 21 C 7.228547 9.254299 3.729589 4.819511 8.481751 22 C 7.971378 10.079548 4.867786 3.501339 9.180501 23 C 7.830522 10.036569 5.070829 2.586426 9.011442 24 C 6.910903 9.155659 4.228671 3.501590 8.108516 25 C 6.047292 8.245386 2.849240 4.820646 7.316228 26 C 3.621653 4.165735 4.410022 11.310548 4.258831 27 C 4.001082 4.543244 5.167539 11.524640 4.470212 28 C 4.963480 4.962369 6.510221 12.848996 5.124923 29 C 5.550914 5.068471 7.178686 13.908861 5.573326 30 C 5.280578 4.723193 6.658418 13.740171 5.399248 31 C 4.366825 4.258928 5.336344 12.503179 4.762321 32 H 2.094521 2.144691 6.882821 10.891501 1.077437 33 H 3.224369 2.146985 6.088953 12.467941 3.140519 34 H 3.497006 5.416930 1.961617 8.143545 4.744208 35 H 5.063490 5.866855 3.314897 10.914437 6.006017 36 H 7.350791 8.954471 3.340548 7.705669 8.581748 37 H 7.624227 9.511476 4.075866 5.620152 8.857381 38 H 8.840876 10.899156 5.825711 3.483120 10.017835 39 H 7.088783 9.347435 4.861810 3.484106 8.221056 40 H 5.505198 7.690847 2.492031 5.632029 6.768460 41 H 3.954679 4.918589 4.919572 10.749644 4.542484 42 H 6.462290 5.754306 8.247162 14.916724 6.339136 43 H 6.035837 5.192054 7.413525 14.629953 6.057758 44 H 3.283720 3.899771 3.763665 10.633864 4.107066 45 H 2.618281 4.195339 2.695623 8.930966 3.814374 46 H 5.622661 7.074595 2.924658 9.531953 6.711088 47 H 6.652015 7.841444 3.442838 10.486266 7.718283 48 H 5.880070 6.795567 4.132828 11.228167 6.761240 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439164 1.547847 0.000000 14 C 4.696057 2.528904 1.560222 0.000000 15 C 5.866769 3.896899 2.549975 1.529057 0.000000 16 C 5.365712 2.892098 2.503823 1.499645 2.477763 17 C 7.054237 4.644489 4.772258 3.903892 4.682963 18 C 6.703035 4.263510 4.238443 3.656524 4.326035 19 C 10.730368 8.836022 8.881285 8.881458 9.192115 20 C 7.544392 5.242686 5.249884 4.912728 5.438201 21 C 8.531222 6.309895 6.508877 6.131033 6.725170 22 C 9.485334 7.381078 7.567871 7.321312 7.829439 23 C 9.563964 7.548663 7.585125 7.508338 7.869312 24 C 8.698393 6.686886 6.541531 6.558261 6.809007 25 C 7.652601 5.486716 5.287338 5.200095 5.508811 26 C 3.289513 2.527678 1.516853 2.516186 3.004280 27 C 4.022408 3.635817 2.525820 3.555065 3.568027 28 C 4.602944 4.770995 3.793498 4.696201 4.572143 29 C 4.614748 5.106149 4.334252 5.072557 5.081154 30 C 3.982060 4.384029 3.832056 4.406774 4.702421 31 C 3.266272 3.081948 2.546910 3.134034 3.707947 32 H 3.123128 4.454047 5.119059 6.635895 7.563719 33 H 1.077244 2.824390 3.702185 4.709049 5.898024 34 H 4.704337 2.636351 1.919525 2.479704 3.009574 35 H 4.634529 2.753616 2.157487 1.089612 2.153875 36 H 7.918882 5.584698 5.822005 4.936900 5.688637 37 H 8.707387 6.489317 6.815427 6.306796 7.009193 38 H 10.311610 8.253820 8.534814 8.253655 8.805334 39 H 9.001839 7.131183 6.870186 7.025388 7.144779 40 H 7.110171 4.980068 4.552592 4.566418 4.737480 41 H 4.530851 3.894654 2.722372 3.780401 3.654378 42 H 5.438132 6.153152 5.413603 6.115847 6.037411 43 H 4.437518 5.042202 4.676269 5.095360 5.453646 44 H 2.639337 1.086296 2.183238 2.663895 4.134570 45 H 3.272496 1.087351 2.157227 2.846413 4.213052 46 H 6.183507 4.174979 2.772046 2.157853 1.088361 47 H 6.752564 4.686185 3.498521 2.163478 1.088354 48 H 5.818319 4.236232 2.805391 2.165446 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715939 6.598199 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714135 3.015063 2.496367 3.708436 1.398893 22 C 5.964671 4.392390 3.763910 2.446757 2.417182 23 C 6.305754 5.195478 4.257332 1.427018 2.791368 24 C 5.521169 4.938337 3.753446 2.446555 2.417678 25 C 4.140534 3.761285 2.479084 3.709156 1.398279 26 C 3.835225 6.192012 5.722828 10.258404 6.734904 27 C 4.828150 7.187974 6.530392 10.534596 7.363234 28 C 6.071599 8.466953 7.874993 11.877489 8.739431 29 C 6.522905 8.911623 8.507897 12.899060 9.517991 30 C 5.829130 8.135021 7.910536 12.682445 9.047152 31 C 4.500064 6.781966 6.560209 11.426552 7.714735 32 H 7.059078 8.501032 7.732375 10.104227 8.038256 33 H 5.474204 7.182821 7.017731 11.440535 8.010866 34 H 2.470606 4.214447 3.203803 7.088411 3.802999 35 H 2.117625 4.259869 4.326763 9.774130 5.691204 36 H 3.478433 1.076107 2.207416 6.598727 2.934284 37 H 4.825374 2.718524 2.721963 4.570573 2.155799 38 H 6.851483 5.050293 4.634634 2.667511 3.396655 39 H 6.157527 5.876034 4.619403 2.667716 3.397220 40 H 3.756287 4.032601 2.677010 4.580308 2.144386 41 H 4.848020 7.102751 6.268853 9.801705 6.920719 42 H 7.580100 9.971385 9.579907 13.921387 10.586448 43 H 6.474546 8.684546 8.601583 13.555195 9.809010 44 H 3.044650 4.662568 4.599628 9.535514 5.744058 45 H 2.631684 3.929764 3.455136 7.854402 4.314497 46 H 2.745163 4.782460 4.140533 8.473140 5.014444 47 H 2.699102 4.526532 4.395807 9.382158 5.560852 48 H 3.427872 5.713633 5.374996 10.150569 6.475077 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782773 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015557 9.053929 8.999724 7.885254 6.674638 27 C 8.706743 9.619112 9.369610 8.139329 7.047022 28 C 10.083728 11.000600 10.733167 9.484545 8.413116 29 C 10.820426 11.834054 11.694413 10.505350 9.356625 30 C 10.279602 11.387085 11.407791 10.316701 9.085841 31 C 8.923603 10.050471 10.126589 9.085135 7.826138 32 H 8.965314 9.528988 9.243459 8.345590 7.704800 33 H 8.978247 10.028597 10.214840 9.380524 8.252767 34 H 5.149409 6.027766 5.844303 4.703575 3.518131 35 H 6.802449 8.064190 8.377853 7.511514 6.139680 36 H 2.909871 4.235158 5.267307 5.289005 4.294264 37 H 1.080595 2.125994 3.378671 3.863240 3.393426 38 H 2.140089 1.080150 2.152043 3.399720 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286563 9.087268 8.705628 7.418928 6.424048 42 H 11.894990 12.899958 12.734554 11.526083 10.397069 43 H 10.990437 12.148133 12.253612 11.212486 9.951790 44 H 6.707919 7.877688 8.206725 7.445654 6.197820 45 H 5.310352 6.355916 6.568163 5.796793 4.631014 46 H 6.362807 7.338520 7.212647 6.061696 4.841991 47 H 6.749259 7.894681 8.044682 7.085013 5.784440 48 H 7.780737 8.868358 8.852764 7.736719 6.467176 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390003 2.373276 2.711019 2.385951 1.380404 32 H 5.139031 5.138067 5.713494 6.260376 6.255917 33 H 3.393447 4.306832 4.736415 4.447864 3.557557 34 H 3.181755 3.591552 4.973208 5.854978 5.614919 35 H 2.709641 3.938198 4.876654 4.949766 4.038842 36 H 7.234995 8.256652 9.528897 9.938485 9.113450 37 H 8.326193 9.154265 10.513615 11.135692 10.472665 38 H 10.034527 10.646540 12.028934 12.830325 12.335215 39 H 8.101312 8.173132 9.470040 10.584988 10.536382 40 H 5.845879 6.097979 7.446184 8.444974 8.270401 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898798 4.197546 5.176107 5.236882 4.263341 45 H 3.443766 4.433339 5.668864 6.124764 5.451778 46 H 3.360046 3.611776 4.716674 5.485285 5.324360 47 H 3.995972 4.611115 5.522661 5.913016 5.448153 48 H 2.664148 3.038907 3.795326 4.214936 3.949906 31 32 33 34 35 31 C 0.000000 32 H 5.718159 0.000000 33 H 2.931713 4.152732 0.000000 34 H 4.416221 5.387800 5.245913 0.000000 35 H 2.804193 7.004722 4.399329 3.488919 0.000000 36 H 7.763595 9.348415 8.016951 5.250812 5.199752 37 H 9.098584 9.414008 9.050759 5.696931 6.828777 38 H 10.984056 10.350203 10.832958 7.057758 8.936615 39 H 9.377566 8.350005 9.753034 4.964106 8.038101 40 H 7.067454 7.169731 7.724851 2.691326 5.585030 41 H 3.358316 5.064828 5.006073 3.154309 4.414028 42 H 3.376734 6.944019 5.221626 6.904316 5.947109 43 H 2.129375 6.934680 3.784782 6.532455 4.530394 44 H 2.971872 5.153341 2.541459 3.533681 2.451238 45 H 4.131009 4.682110 3.705329 2.395317 3.255530 46 H 4.353273 7.438468 6.391716 2.553097 3.054028 47 H 4.500957 8.579768 6.691607 3.837538 2.508617 48 H 3.199582 7.595494 5.774707 3.652750 2.478191 36 37 38 39 40 36 H 0.000000 37 H 2.263705 0.000000 38 H 4.686251 2.449370 0.000000 39 H 6.303973 4.943486 4.291451 0.000000 40 H 4.768679 4.285771 4.942301 2.466037 0.000000 41 H 8.176005 8.844867 10.138395 7.348756 5.423012 42 H 10.993688 12.213699 13.901002 11.567011 9.466495 43 H 9.610213 11.098931 13.062582 11.485924 9.182598 44 H 5.522596 6.719314 8.685087 7.983311 5.777375 45 H 4.826402 5.502878 7.206462 6.318665 4.272422 46 H 5.800078 6.802259 8.358605 6.287258 3.970732 47 H 5.429703 6.936728 8.818389 7.499594 5.132897 48 H 6.718220 8.072457 9.857067 7.990493 5.625071 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657502 6.246348 4.715465 0.000000 45 H 4.478289 7.181648 6.118512 1.767101 0.000000 46 H 3.371593 6.436957 6.187938 4.651611 4.331814 47 H 4.720295 6.816465 6.074751 4.766779 4.906349 48 H 3.315857 5.104037 4.705320 4.427657 4.776917 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389122 0.0704131 0.0657429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6406314139 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6007795714 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= 0.000002 -0.000004 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 106. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 1267 223. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 106. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3188 385. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000130 0.000005649 0.000002198 2 9 0.000002884 0.000004265 0.000001999 3 9 -0.000002719 -0.000002391 -0.000001254 4 8 -0.000001057 -0.000001333 -0.000000651 5 7 0.000004706 -0.000001289 0.000000115 6 7 0.000004535 -0.000003663 -0.000000845 7 7 0.000007409 -0.000003073 -0.000000277 8 7 -0.000001457 0.000001259 0.000000263 9 7 -0.000003591 -0.000007458 -0.000003273 10 6 0.000006205 -0.000004653 -0.000001045 11 6 0.000006397 -0.000000945 0.000000414 12 6 0.000003142 0.000000596 0.000000614 13 6 0.000000235 0.000000765 0.000000332 14 6 -0.000001131 0.000003159 0.000001073 15 6 -0.000004026 0.000003378 0.000000799 16 6 -0.000000885 0.000003164 0.000001097 17 6 -0.000000302 0.000004024 0.000001520 18 6 -0.000001107 0.000001706 0.000000508 19 6 -0.000003400 -0.000005745 -0.000002835 20 6 -0.000001618 -0.000000258 -0.000000285 21 6 -0.000000862 -0.000000056 -0.000000063 22 6 -0.000001269 -0.000001931 -0.000000926 23 6 -0.000002612 -0.000004013 -0.000001813 24 6 -0.000003441 -0.000004224 -0.000001904 25 6 -0.000002854 -0.000002378 -0.000001260 26 6 0.000000156 0.000000852 0.000000353 27 6 -0.000001257 -0.000000843 -0.000000474 28 6 -0.000001330 -0.000000728 -0.000000450 29 6 -0.000000066 0.000001038 0.000000392 30 6 0.000001360 0.000002737 0.000001226 31 6 0.000001442 0.000002618 0.000001183 32 1 0.000006549 -0.000006658 -0.000001751 33 1 0.000006815 0.000000888 0.000001177 34 1 -0.000001320 -0.000001178 -0.000000614 35 1 -0.000000108 0.000004733 0.000001812 36 1 0.000000118 0.000004815 0.000001871 37 1 0.000000146 0.000001556 0.000000613 38 1 -0.000000800 -0.000001699 -0.000000780 39 1 -0.000004446 -0.000005811 -0.000002790 40 1 -0.000003506 -0.000002513 -0.000001414 41 1 -0.000002277 -0.000002243 -0.000001141 42 1 -0.000000173 0.000001062 0.000000386 43 1 0.000002415 0.000004145 0.000001893 44 1 0.000004055 0.000002343 0.000001401 45 1 0.000003109 0.000000067 0.000000408 46 1 -0.000005020 0.000001757 0.000000059 47 1 -0.000004966 0.000005023 0.000001320 48 1 -0.000004211 0.000003486 0.000000821 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007458 RMS 0.000002782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000239 RMS 0.000000025 Search for a local minimum. Step number 34 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 34 DE= -3.68D-11 DEPred=-6.39D-12 R= 5.77D+00 Trust test= 5.77D+00 RLast= 2.60D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00216 0.00238 0.00295 0.00345 0.00691 Eigenvalues --- 0.00850 0.01120 0.01349 0.01684 0.01769 Eigenvalues --- 0.01830 0.01883 0.01948 0.02113 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02237 0.02243 Eigenvalues --- 0.02246 0.02256 0.02266 0.02274 0.02282 Eigenvalues --- 0.02297 0.02309 0.02315 0.02322 0.02563 Eigenvalues --- 0.02590 0.02645 0.03169 0.03809 0.04689 Eigenvalues --- 0.04826 0.04966 0.05401 0.05450 0.05611 Eigenvalues --- 0.05696 0.05962 0.05990 0.06558 0.06885 Eigenvalues --- 0.07542 0.08282 0.08529 0.09615 0.12731 Eigenvalues --- 0.15495 0.15657 0.15709 0.15899 0.15981 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16014 Eigenvalues --- 0.16063 0.16070 0.16135 0.16375 0.17017 Eigenvalues --- 0.19102 0.19383 0.20575 0.22050 0.22256 Eigenvalues --- 0.22766 0.22951 0.23070 0.23604 0.24008 Eigenvalues --- 0.24196 0.24610 0.24937 0.24992 0.25111 Eigenvalues --- 0.25156 0.25677 0.25810 0.26178 0.26308 Eigenvalues --- 0.29433 0.30031 0.30435 0.31192 0.32704 Eigenvalues --- 0.33664 0.34339 0.34738 0.34954 0.35016 Eigenvalues --- 0.35083 0.35177 0.35346 0.35840 0.35949 Eigenvalues --- 0.35971 0.35992 0.36028 0.36076 0.36199 Eigenvalues --- 0.36401 0.36483 0.36594 0.37013 0.38491 Eigenvalues --- 0.39080 0.40143 0.41310 0.42256 0.42916 Eigenvalues --- 0.43257 0.43948 0.46110 0.46296 0.46841 Eigenvalues --- 0.47228 0.47596 0.47651 0.47965 0.48379 Eigenvalues --- 0.48857 0.49348 0.50202 0.52496 0.52695 Eigenvalues --- 0.53451 0.54047 0.54525 0.55906 0.60172 Eigenvalues --- 0.63875 0.67396 1.28638 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-8.55406245D-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= 2.16248330D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001800 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 -0.00000 0.00000 -0.00000 -0.00000 3.27146 R2 3.23498 0.00000 0.00000 0.00000 0.00000 3.23498 R3 2.56207 -0.00000 0.00000 0.00000 0.00000 2.56207 R4 2.53989 -0.00000 0.00000 -0.00000 -0.00000 2.53989 R5 2.65512 0.00000 0.00000 -0.00000 -0.00000 2.65512 R6 1.83791 0.00000 0.00000 0.00000 0.00000 1.83792 R7 2.54863 -0.00000 0.00000 -0.00000 -0.00000 2.54863 R8 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R9 2.72579 -0.00000 0.00000 -0.00000 -0.00000 2.72579 R10 2.49241 0.00000 0.00000 -0.00000 -0.00000 2.49241 R11 2.56234 -0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49187 0.00000 0.00000 -0.00000 -0.00000 2.49187 R13 2.45953 -0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60092 0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19096 0.00000 0.00000 0.00000 0.00000 2.19096 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92501 0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05480 -0.00000 0.00000 0.00000 0.00000 2.05480 R21 2.94839 -0.00000 0.00000 0.00000 0.00000 2.94839 R22 2.86644 -0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 -0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05907 -0.00000 0.00000 -0.00000 -0.00000 2.05907 R26 2.05670 0.00000 0.00000 0.00000 0.00000 2.05670 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58397 0.00000 0.00000 0.00000 0.00000 2.58397 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69667 -0.00000 0.00000 -0.00000 -0.00000 2.69667 R33 2.64352 0.00000 0.00000 -0.00000 -0.00000 2.64352 R34 2.64236 0.00000 0.00000 0.00000 0.00000 2.64236 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64087 -0.00000 0.00000 -0.00000 -0.00000 2.64087 R40 2.61221 -0.00000 0.00000 -0.00000 -0.00000 2.61221 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62874 -0.00000 0.00000 0.00000 0.00000 2.62874 R44 2.62672 -0.00000 0.00000 0.00000 0.00000 2.62672 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85433 0.00000 0.00000 0.00000 0.00000 1.85433 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12737 0.00000 0.00000 -0.00000 -0.00000 2.12737 A5 2.23743 0.00000 0.00000 0.00000 0.00000 2.23743 A6 1.78478 0.00000 0.00000 0.00000 0.00000 1.78478 A7 1.78531 -0.00000 0.00000 -0.00000 -0.00000 1.78531 A8 1.95806 0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01154 -0.00000 0.00000 -0.00000 -0.00000 2.01154 A10 2.12122 0.00000 0.00000 0.00000 0.00000 2.12122 A11 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13894 -0.00000 0.00000 -0.00000 -0.00000 2.13894 A14 2.21680 -0.00000 0.00000 0.00000 0.00000 2.21680 A15 1.97138 0.00000 0.00000 -0.00000 -0.00000 1.97138 A16 1.87805 -0.00000 0.00000 0.00000 0.00000 1.87805 A17 1.88557 -0.00000 0.00000 -0.00000 -0.00000 1.88557 A18 1.93271 -0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89845 0.00000 0.00000 0.00000 0.00000 1.89846 A21 1.91363 0.00000 0.00000 -0.00000 -0.00000 1.91363 A22 1.92781 0.00000 0.00000 0.00000 0.00000 1.92782 A23 1.86737 -0.00000 0.00000 -0.00000 -0.00000 1.86737 A24 1.90082 -0.00000 0.00000 -0.00000 -0.00000 1.90082 A25 1.93953 -0.00000 0.00000 0.00000 0.00000 1.93953 A26 1.91474 0.00000 0.00000 -0.00000 -0.00000 1.91474 A27 1.94185 0.00000 0.00000 0.00000 0.00000 1.94185 A28 1.91654 -0.00000 0.00000 -0.00000 -0.00000 1.91654 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87955 A30 1.91611 -0.00000 0.00000 0.00000 0.00000 1.91611 A31 1.91165 -0.00000 0.00000 0.00000 0.00000 1.91165 A32 1.89729 0.00000 0.00000 0.00000 0.00000 1.89729 A33 1.91840 0.00000 0.00000 0.00000 0.00000 1.91840 A34 1.92619 -0.00000 0.00000 -0.00000 -0.00000 1.92619 A35 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A36 1.89860 -0.00000 0.00000 -0.00000 -0.00000 1.89860 A37 1.89715 -0.00000 0.00000 -0.00000 -0.00000 1.89715 A38 1.89412 -0.00000 0.00000 0.00000 0.00000 1.89412 A39 1.98586 -0.00000 0.00000 0.00000 0.00000 1.98586 A40 2.15092 0.00000 0.00000 0.00000 0.00000 2.15092 A41 2.14637 -0.00000 0.00000 -0.00000 -0.00000 2.14637 A42 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A43 2.10526 0.00000 0.00000 0.00000 0.00000 2.10526 A44 2.24838 0.00000 0.00000 -0.00000 -0.00000 2.24838 A45 1.98930 -0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08563 -0.00000 0.00000 -0.00000 -0.00000 2.08563 A47 2.20822 0.00000 0.00000 0.00000 0.00000 2.20822 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.09200 -0.00000 0.00000 -0.00000 -0.00000 2.09200 A50 2.07558 -0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 -0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09869 0.00000 0.00000 -0.00000 -0.00000 2.09869 A53 2.07607 0.00000 0.00000 0.00000 0.00000 2.07607 A54 2.08995 0.00000 0.00000 -0.00000 -0.00000 2.08995 A55 2.09985 -0.00000 0.00000 -0.00000 -0.00000 2.09985 A56 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09498 -0.00000 0.00000 -0.00000 -0.00000 2.09498 A59 2.09444 0.00000 0.00000 0.00000 0.00000 2.09444 A60 2.08976 0.00000 0.00000 -0.00000 -0.00000 2.08976 A61 2.09333 0.00000 0.00000 0.00000 0.00000 2.09333 A62 2.10009 -0.00000 0.00000 0.00000 0.00000 2.10009 A63 2.10828 -0.00000 0.00000 -0.00000 -0.00000 2.10828 A64 2.08217 0.00000 0.00000 -0.00000 -0.00000 2.08217 A65 2.09272 0.00000 0.00000 0.00000 0.00000 2.09272 A66 2.10367 0.00000 0.00000 -0.00000 -0.00000 2.10367 A67 2.13468 -0.00000 0.00000 0.00000 0.00000 2.13468 A68 2.04482 0.00000 0.00000 -0.00000 -0.00000 2.04482 A69 2.08939 -0.00000 0.00000 0.00000 0.00000 2.08939 A70 2.09042 0.00000 0.00000 -0.00000 -0.00000 2.09042 A71 2.10338 0.00000 0.00000 0.00000 0.00000 2.10338 A72 2.06839 0.00000 0.00000 0.00000 0.00000 2.06839 A73 2.07459 0.00000 0.00000 0.00000 0.00000 2.07459 A74 2.14020 -0.00000 0.00000 -0.00000 -0.00000 2.14020 A75 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 A76 2.09992 -0.00000 0.00000 -0.00000 -0.00000 2.09992 A77 2.12063 -0.00000 0.00000 0.00000 0.00000 2.12063 A78 2.07782 -0.00000 0.00000 -0.00000 -0.00000 2.07782 A79 2.12174 0.00000 0.00000 0.00000 0.00000 2.12174 A80 2.08362 0.00000 0.00000 -0.00000 -0.00000 2.08362 A81 2.07383 -0.00000 0.00000 0.00000 0.00000 2.07383 A82 2.05767 0.00000 0.00000 -0.00000 -0.00000 2.05767 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 A85 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D1 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D2 3.13292 0.00000 0.00000 0.00000 0.00000 3.13292 D3 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D4 -3.12095 0.00000 0.00000 0.00000 0.00000 -3.12094 D5 1.24345 -0.00000 0.00000 0.00001 0.00001 1.24345 D6 -0.85139 0.00000 0.00000 0.00001 0.00001 -0.85139 D7 -2.93463 -0.00000 0.00000 0.00001 0.00001 -2.93462 D8 0.00645 0.00000 0.00000 0.00000 0.00000 0.00645 D9 3.07608 0.00000 0.00000 0.00000 0.00000 3.07608 D10 -0.00818 0.00000 0.00000 0.00000 0.00000 -0.00818 D11 -3.13728 -0.00000 0.00000 0.00000 0.00000 -3.13728 D12 -3.07202 -0.00000 0.00000 -0.00000 -0.00000 -3.07202 D13 0.08207 -0.00000 0.00000 -0.00000 -0.00000 0.08207 D14 -1.34770 -0.00000 0.00000 -0.00001 -0.00001 -1.34771 D15 2.79690 -0.00000 0.00000 -0.00001 -0.00001 2.79689 D16 0.74991 -0.00000 0.00000 -0.00001 -0.00001 0.74990 D17 1.70769 -0.00000 0.00000 -0.00001 -0.00001 1.70768 D18 -0.43089 -0.00000 0.00000 -0.00001 -0.00001 -0.43091 D19 -2.47788 -0.00000 0.00000 -0.00001 -0.00001 -2.47790 D20 -0.00287 -0.00000 0.00000 -0.00000 -0.00000 -0.00287 D21 3.13049 -0.00000 0.00000 -0.00000 -0.00000 3.13049 D22 -0.00180 0.00000 0.00000 0.00000 0.00000 -0.00180 D23 -3.13501 0.00000 0.00000 0.00000 0.00000 -3.13501 D24 0.00589 -0.00000 0.00000 -0.00000 -0.00000 0.00589 D25 3.13429 -0.00000 0.00000 -0.00000 -0.00000 3.13429 D26 -0.00628 -0.00000 0.00000 0.00000 0.00000 -0.00628 D27 -3.13869 0.00000 0.00000 -0.00000 -0.00000 -3.13869 D28 0.01062 -0.00000 0.00000 -0.00000 -0.00000 0.01062 D29 -3.13840 -0.00000 0.00000 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-0.00000 3.13376 D102 -0.00917 -0.00000 0.00000 -0.00000 -0.00000 -0.00917 D103 -0.00150 0.00000 0.00000 -0.00000 -0.00000 -0.00150 D104 3.13875 -0.00000 0.00000 0.00000 0.00000 3.13875 D105 0.02865 -0.00000 0.00000 0.00000 0.00000 0.02865 D106 -3.13394 0.00000 0.00000 0.00000 0.00000 -3.13394 D107 -3.11940 -0.00000 0.00000 0.00000 0.00000 -3.11940 D108 0.00120 0.00000 0.00000 0.00000 0.00000 0.00120 D109 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D110 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D111 0.00109 0.00000 0.00000 -0.00000 -0.00000 0.00109 D112 -3.14153 0.00000 0.00000 -0.00000 -0.00000 -3.14153 D113 -3.13827 0.00000 0.00000 0.00000 0.00000 -3.13827 D114 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D115 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D117 -0.00453 0.00000 0.00000 -0.00000 -0.00000 -0.00453 D118 3.13423 0.00000 0.00000 -0.00000 -0.00000 3.13423 D119 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12265 0.00000 0.00000 -0.00000 -0.00000 3.12265 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-4.173457D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902557 8.103170 6.706900 2 9 0 -1.698145 11.030762 3.033306 3 9 0 2.321066 9.169923 -0.074327 4 8 0 1.177346 8.315353 4.492194 5 7 0 1.079659 11.286626 4.980822 6 7 0 2.365377 11.070330 5.325894 7 7 0 2.158752 13.024926 4.211952 8 7 0 -0.480471 7.326285 6.511768 9 7 0 3.576951 4.014933 12.028658 10 6 0 2.968331 12.140039 4.844498 11 6 0 0.977424 12.448240 4.315438 12 6 0 0.046901 10.313788 5.240811 13 6 0 0.063489 9.133612 4.239443 14 6 0 -1.258089 8.319201 4.395838 15 6 0 -1.262393 7.089513 3.487066 16 6 0 -1.427846 7.895336 5.824283 17 6 0 -2.170506 7.374882 8.072268 18 6 0 -0.877181 7.027861 7.795472 19 6 0 2.820676 4.525109 11.313120 20 6 0 0.069115 6.385340 8.712503 21 6 0 -0.209275 6.270941 10.078633 22 6 0 0.686441 5.660017 10.934120 23 6 0 1.889786 5.153194 10.432591 24 6 0 2.181268 5.264673 9.070391 25 6 0 1.275629 5.875339 8.223211 26 6 0 0.192689 9.629689 2.811837 27 6 0 1.221299 9.171736 1.994941 28 6 0 1.317618 9.628087 0.693561 29 6 0 0.423889 10.533466 0.153337 30 6 0 -0.604500 11.000348 0.960153 31 6 0 -0.698087 10.542380 2.259008 32 1 0 4.028995 12.289415 4.960894 33 1 0 0.037742 12.824080 3.946389 34 1 0 0.992102 7.854252 5.328249 35 1 0 -2.085126 8.974983 4.125259 36 1 0 -2.727338 7.232245 8.981993 37 1 0 -1.127402 6.672897 10.482566 38 1 0 0.464635 5.578251 11.988084 39 1 0 3.110509 4.871995 8.683981 40 1 0 1.494763 5.956423 7.169147 41 1 0 1.937720 8.464937 2.381636 42 1 0 0.534354 10.864925 -0.868193 43 1 0 -1.329103 11.713520 0.596333 44 1 0 -0.907571 10.831506 5.209352 45 1 0 0.199077 9.921000 6.243255 46 1 0 -0.411921 6.452174 3.721642 47 1 0 -2.177881 6.517978 3.627584 48 1 0 -1.197570 7.387335 2.442092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849402 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647102 4.215477 4.784506 0.000000 5 N 5.382545 3.402128 5.619257 3.012766 0.000000 6 N 6.201802 4.665805 5.725024 3.113899 1.348677 7 N 7.487676 4.499061 5.767112 4.818897 2.185701 8 N 2.551103 5.225474 7.390822 2.793795 4.523505 9 N 9.328388 12.568407 13.214894 9.002778 10.430052 10 C 7.364250 5.127076 5.782334 4.237920 2.077012 11 C 6.297061 3.288126 5.641168 4.141493 1.342585 12 C 3.966806 2.903845 5.893297 2.414969 1.442428 13 C 3.993443 2.856099 4.868940 1.405029 2.493534 14 C 2.844636 3.066383 5.789339 2.437344 3.822680 15 C 3.752995 3.991143 5.463772 2.909518 5.033117 16 C 1.731179 4.206365 7.104401 2.955994 4.301146 17 C 1.711879 6.243374 9.474354 4.990944 5.951668 18 C 2.538391 6.274984 8.760762 4.097605 5.467043 19 C 8.171608 11.458559 12.308447 7.974429 9.425882 20 C 3.975452 7.546948 9.488601 4.771177 6.242535 21 C 4.688221 8.631875 10.857685 6.108244 7.266782 22 C 6.059644 9.846523 11.669505 6.984999 8.200921 23 C 6.749051 10.107842 11.256796 6.767211 8.246035 24 C 6.283982 9.205652 9.944667 5.592352 7.362203 25 C 4.971888 7.896634 8.988679 4.459127 6.311380 26 C 5.204068 2.363748 3.615427 2.349602 2.869956 27 C 6.352211 3.613493 2.343365 2.640378 3.661735 28 C 7.503033 4.066538 1.344051 4.021512 4.603040 29 C 7.740851 3.611724 2.347415 4.930862 4.929695 30 C 6.833725 2.344130 3.602713 4.781159 4.368538 31 C 5.531110 1.355791 4.055043 3.669335 3.335049 32 H 8.283695 6.172514 6.164552 4.913730 3.115215 33 H 6.209088 2.657633 5.893436 4.682437 2.125889 34 H 4.138962 4.753357 5.717076 0.972583 3.451023 35 H 2.844841 2.359734 6.090078 3.348653 4.011427 36 H 2.442388 7.132660 10.547886 6.047972 6.851321 37 H 4.410500 8.649174 11.383104 6.625261 7.511777 38 H 6.753081 10.704931 12.721958 8.011745 9.059003 39 H 7.106779 9.642805 9.787919 5.758899 7.680184 40 H 4.915142 7.283458 7.967262 3.582092 5.776862 41 H 6.501312 4.497515 2.583741 2.248332 3.931152 42 H 8.764798 4.498138 2.587584 5.970553 5.889495 43 H 7.269761 2.557575 4.499266 5.745220 5.020768 44 H 3.696815 2.323765 6.411101 3.345478 2.051449 45 H 3.624859 3.890346 6.706623 2.569305 2.057692 46 H 4.223840 4.805377 5.409691 2.567286 5.213662 47 H 3.538387 4.576957 6.401365 3.903288 5.931511 48 H 4.648440 3.724872 4.678758 3.271752 5.180288 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850053 6.687986 0.000000 9 N 9.806813 12.012167 7.606827 0.000000 10 C 1.318929 1.355934 6.151930 10.862777 0.000000 11 C 2.201379 1.318640 5.760533 11.720579 2.082932 12 C 2.440272 3.587302 3.289167 9.910181 3.467998 13 C 3.198427 4.419638 2.953944 9.960781 4.224074 14 C 4.643621 5.818287 2.463276 10.008211 5.715131 15 C 5.691125 6.889036 3.133095 10.287424 6.726772 16 C 4.971671 6.463434 1.301527 8.865653 6.189010 17 C 6.463214 8.097376 2.300812 7.744388 7.715754 18 C 5.740605 7.617302 1.376347 6.843748 7.044897 19 C 8.882234 11.095567 6.465071 1.159408 9.992598 20 C 6.220214 8.288886 2.455739 5.377791 7.515548 21 C 7.228519 9.254285 3.729588 4.819511 8.481724 22 C 7.971355 10.079539 4.867785 3.501338 9.180479 23 C 7.830520 10.036576 5.070828 2.586425 9.011440 24 C 6.910920 9.155679 4.228670 3.501589 8.108532 25 C 6.047307 8.245404 2.849240 4.820646 7.316242 26 C 3.621671 4.165736 4.410023 11.310549 4.258844 27 C 4.001102 4.543240 5.167537 11.524635 4.470226 28 C 4.963504 4.962368 6.510219 12.848989 5.124943 29 C 5.550941 5.068479 7.178685 13.908858 5.573352 30 C 5.280602 4.723206 6.658419 13.740173 5.399274 31 C 4.366845 4.258938 5.336346 12.503183 4.762341 32 H 2.094521 2.144691 6.882816 10.891496 1.077437 33 H 3.224369 2.146985 6.088962 12.467964 3.140519 34 H 3.497005 5.416923 1.961616 8.143544 4.744203 35 H 5.063494 5.866860 3.314897 10.914437 6.006023 36 H 7.350761 8.954457 3.340548 7.705669 8.581721 37 H 7.624184 9.511449 4.075865 5.620152 8.857340 38 H 8.840844 10.899139 5.825710 3.483120 10.017803 39 H 7.088817 9.347468 4.861810 3.484106 8.221089 40 H 5.505233 7.690878 2.492032 5.632028 6.768493 41 H 3.954695 4.918578 4.919569 10.749635 4.542491 42 H 6.462317 5.754315 8.247160 14.916720 6.339164 43 H 6.035861 5.192072 7.413526 14.629958 6.057785 44 H 3.283718 3.899773 3.763679 10.633887 4.107066 45 H 2.618276 4.195340 2.695631 8.930988 3.814371 46 H 5.622666 7.074590 2.924649 9.531934 6.711089 47 H 6.652019 7.841444 3.442830 10.486247 7.718286 48 H 5.880081 6.795567 4.132822 11.228152 6.761248 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439158 1.547846 0.000000 14 C 4.696056 2.528904 1.560222 0.000000 15 C 5.866765 3.896899 2.549975 1.529057 0.000000 16 C 5.365712 2.892097 2.503822 1.499645 2.477763 17 C 7.054232 4.644481 4.772254 3.903893 4.682967 18 C 6.703037 4.263512 4.238442 3.656524 4.326032 19 C 10.730384 8.836038 8.881288 8.881456 9.192102 20 C 7.544399 5.242693 5.249885 4.912727 5.438194 21 C 8.531218 6.309893 6.508873 6.131031 6.725167 22 C 9.485335 7.381081 7.567868 7.321311 7.829433 23 C 9.563977 7.548678 7.585128 7.508336 7.869300 24 C 8.698417 6.686910 6.541539 6.558259 6.808991 25 C 7.652623 5.486739 5.287346 5.200093 5.508797 26 C 3.289506 2.527679 1.516853 2.516187 3.004279 27 C 4.022395 3.635818 2.525820 3.555065 3.568027 28 C 4.602933 4.770995 3.793498 4.696201 4.572142 29 C 4.614742 5.106150 4.334252 5.072557 5.081152 30 C 3.982061 4.384030 3.832056 4.406774 4.702418 31 C 3.266274 3.081949 2.546910 3.134034 3.707945 32 H 3.123128 4.454047 5.119064 6.635898 7.563725 33 H 1.077244 2.824390 3.702174 4.709046 5.898015 34 H 4.704330 2.636354 1.919526 2.479703 3.009572 35 H 4.634532 2.753614 2.157487 1.089612 2.153875 36 H 7.918876 5.584688 5.822000 4.936900 5.688642 37 H 8.707373 6.489304 6.815418 6.306795 7.009195 38 H 10.311605 8.253818 8.534808 8.253653 8.805331 39 H 9.001872 7.131215 6.870198 7.025386 7.144759 40 H 7.110202 4.980101 4.552608 4.566416 4.737459 41 H 4.530834 3.894654 2.722372 3.780402 3.654379 42 H 5.438127 6.153153 5.413603 6.115847 6.037409 43 H 4.437524 5.042203 4.676269 5.095359 5.453644 44 H 2.639340 1.086296 2.183238 2.663897 4.134571 45 H 3.272498 1.087351 2.157227 2.846409 4.213050 46 H 6.183500 4.174979 2.772046 2.157853 1.088361 47 H 6.752562 4.686185 3.498521 2.163477 1.088354 48 H 5.818314 4.236232 2.805392 2.165446 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715938 6.598199 5.684343 0.000000 20 C 3.586473 2.530809 1.466033 4.218383 0.000000 21 C 4.714135 3.015064 2.496367 3.708435 1.398893 22 C 5.964670 4.392391 3.763910 2.446757 2.417182 23 C 6.305753 5.195478 4.257332 1.427017 2.791367 24 C 5.521169 4.938336 3.753446 2.446555 2.417678 25 C 4.140534 3.761284 2.479084 3.709155 1.398279 26 C 3.835224 6.192009 5.722827 10.258405 6.734903 27 C 4.828150 7.187971 6.530389 10.534591 7.363231 28 C 6.071598 8.466951 7.874990 11.877483 8.739428 29 C 6.522904 8.911621 8.507895 12.899058 9.517990 30 C 5.829130 8.135019 7.910537 12.682447 9.047153 31 C 4.500064 6.781965 6.560210 11.426556 7.714737 32 H 7.059071 8.501005 7.732357 10.104220 8.038241 33 H 5.474207 7.182826 7.017740 11.440557 8.010879 34 H 2.470604 4.214442 3.203799 7.088410 3.802996 35 H 2.117625 4.259870 4.326763 9.774130 5.691204 36 H 3.478434 1.076107 2.207416 6.598727 2.934284 37 H 4.825373 2.718527 2.721963 4.570572 2.155798 38 H 6.851483 5.050294 4.634634 2.667511 3.396655 39 H 6.157526 5.876033 4.619402 2.667716 3.397220 40 H 3.756286 4.032598 2.677010 4.580308 2.144386 41 H 4.848019 7.102747 6.268849 9.801697 6.920713 42 H 7.580100 9.971384 9.579905 13.921383 10.586446 43 H 6.474546 8.684546 8.601584 13.555200 9.809012 44 H 3.044655 4.662568 4.599637 9.535537 5.744073 45 H 2.631678 3.929748 3.455135 7.854422 4.314506 46 H 2.745163 4.782463 4.140529 8.473123 5.014435 47 H 2.699103 4.526539 4.395804 9.382141 5.560844 48 H 3.427872 5.713636 5.374993 10.150556 6.475070 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782773 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015553 9.053925 8.999724 7.885259 6.674644 27 C 8.706735 9.619104 9.369605 8.139329 7.047023 28 C 10.083720 11.000592 10.733162 9.484543 8.413115 29 C 10.820421 11.834049 11.694411 10.505352 9.356627 30 C 10.279599 11.387083 11.407793 10.316706 9.085846 31 C 8.923601 10.050470 10.126593 9.085143 7.826145 32 H 8.965278 9.528957 9.243449 8.345602 7.704810 33 H 8.978254 10.028608 10.214860 9.380550 8.252791 34 H 5.149401 6.027760 5.844302 4.703580 3.518137 35 H 6.802450 8.064190 8.377854 7.511514 6.139680 36 H 2.909873 4.235160 5.267306 5.289004 4.294262 37 H 1.080596 2.125994 3.378671 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399719 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136478 1.079651 41 H 8.286553 9.087258 8.705620 7.418925 6.424046 42 H 11.894985 12.899952 12.734551 11.526083 10.397070 43 H 10.990436 12.148134 12.253616 11.212493 9.951796 44 H 6.707926 7.877699 8.206745 7.445682 6.197847 45 H 5.310349 6.355919 6.568182 5.796823 4.631043 46 H 6.362802 7.338512 7.212631 6.061675 4.841971 47 H 6.749257 7.894676 8.044667 7.084991 5.784419 48 H 7.780734 8.868352 8.852753 7.736704 6.467162 26 27 28 29 30 26 C 0.000000 27 C 1.391072 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390003 2.373276 2.711019 2.385951 1.380404 32 H 5.139049 5.138088 5.713525 6.260411 6.255949 33 H 3.393427 4.306805 4.736385 4.447838 3.557538 34 H 3.181755 3.591551 4.973207 5.854978 5.614919 35 H 2.709642 3.938200 4.876655 4.949767 4.038842 36 H 7.234992 8.256649 9.528894 9.938483 9.113448 37 H 8.326184 9.154254 10.513605 11.135684 10.472659 38 H 10.034521 10.646530 12.028924 12.830318 12.335212 39 H 8.101321 8.173136 9.470042 10.584992 10.536390 40 H 5.845890 6.097985 7.446188 8.444979 8.270410 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898795 4.197543 5.176104 5.236879 4.263337 45 H 3.443767 4.433341 5.668866 6.124766 5.451779 46 H 3.360045 3.611775 4.716673 5.485282 5.324358 47 H 3.995972 4.611115 5.522660 5.913015 5.448151 48 H 2.664148 3.038907 3.795326 4.214934 3.949903 31 32 33 34 35 31 C 0.000000 32 H 5.718183 0.000000 33 H 2.931698 4.152732 0.000000 34 H 4.416221 5.387795 5.245905 0.000000 35 H 2.804194 7.004728 4.399330 3.488918 0.000000 36 H 7.763593 9.348381 8.016956 5.250806 5.199753 37 H 9.098578 9.413956 9.050757 5.696918 6.828776 38 H 10.984053 10.350159 10.832965 7.057748 8.936615 39 H 9.377577 8.350036 9.753067 4.964116 8.038102 40 H 7.067465 7.169762 7.724881 2.691343 5.585030 41 H 3.358316 5.064843 5.006045 3.154307 4.414029 42 H 3.376734 6.944057 5.221601 6.904315 5.947110 43 H 2.129375 6.934714 3.784770 6.532455 4.530395 44 H 2.971869 5.153340 2.541464 3.533686 2.451239 45 H 4.131010 4.682106 3.705333 2.395322 3.255524 46 H 4.353271 7.438471 6.391705 2.553094 3.054028 47 H 4.500956 8.579773 6.691602 3.837536 2.508617 48 H 3.199580 7.595507 5.774694 3.652749 2.478192 36 37 38 39 40 36 H 0.000000 37 H 2.263711 0.000000 38 H 4.686254 2.449371 0.000000 39 H 6.303971 4.943486 4.291451 0.000000 40 H 4.768676 4.285771 4.942301 2.466038 0.000000 41 H 8.176001 8.844854 10.138381 7.348756 5.423016 42 H 10.993687 12.213691 13.900994 11.567013 9.466499 43 H 9.610212 11.098926 13.062581 11.485933 9.182607 44 H 5.522595 6.719311 8.685094 7.983345 5.777408 45 H 4.826384 5.502860 7.206459 6.318705 4.272464 46 H 5.800082 6.802259 8.358598 6.287232 3.970706 47 H 5.429712 6.936735 8.818387 7.499565 5.132867 48 H 6.718225 8.072458 9.857063 7.990473 5.625052 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517424 0.000000 44 H 4.657500 6.246344 4.715462 0.000000 45 H 4.478292 7.181650 6.118512 1.767101 0.000000 46 H 3.371593 6.436954 6.187935 4.651613 4.331813 47 H 4.720297 6.816463 6.074748 4.766781 4.906345 48 H 3.315859 5.104035 4.705316 4.427656 4.776915 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389120 0.0704131 0.0657429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6405047012 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6006528622 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1665. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3554 3306. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1665. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3007 1519. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000083 0.000005648 0.000002169 2 9 0.000002890 0.000004285 0.000001990 3 9 -0.000002702 -0.000002402 -0.000001271 4 8 -0.000001050 -0.000001300 -0.000000652 5 7 0.000004819 -0.000001170 0.000000054 6 7 0.000004639 -0.000003742 -0.000000847 7 7 0.000007284 -0.000003026 -0.000000261 8 7 -0.000001478 0.000001249 0.000000372 9 7 -0.000003623 -0.000007430 -0.000003290 10 6 0.000006177 -0.000004768 -0.000001028 11 6 0.000006334 -0.000000907 0.000000432 12 6 0.000003081 0.000000536 0.000000605 13 6 0.000000256 0.000000741 0.000000309 14 6 -0.000001104 0.000003188 0.000001084 15 6 -0.000004024 0.000003376 0.000000808 16 6 -0.000000895 0.000003138 0.000001109 17 6 -0.000000218 0.000003963 0.000001484 18 6 -0.000001048 0.000001687 0.000000543 19 6 -0.000003163 -0.000005895 -0.000002634 20 6 -0.000001647 -0.000000237 -0.000000324 21 6 -0.000000878 -0.000000039 -0.000000175 22 6 -0.000001439 -0.000001874 -0.000000885 23 6 -0.000002666 -0.000003979 -0.000001852 24 6 -0.000003409 -0.000004185 -0.000002081 25 6 -0.000002955 -0.000002320 -0.000001257 26 6 0.000000172 0.000000868 0.000000352 27 6 -0.000001245 -0.000000848 -0.000000490 28 6 -0.000001377 -0.000000713 -0.000000400 29 6 -0.000000034 0.000001026 0.000000374 30 6 0.000001374 0.000002742 0.000001214 31 6 0.000001418 0.000002627 0.000001197 32 1 0.000006562 -0.000006658 -0.000001765 33 1 0.000006842 0.000000883 0.000001199 34 1 -0.000001328 -0.000001195 -0.000000594 35 1 -0.000000123 0.000004740 0.000001804 36 1 0.000000110 0.000004831 0.000001870 37 1 0.000000148 0.000001525 0.000000615 38 1 -0.000000801 -0.000001722 -0.000000750 39 1 -0.000004409 -0.000005805 -0.000002783 40 1 -0.000003487 -0.000002503 -0.000001392 41 1 -0.000002292 -0.000002241 -0.000001156 42 1 -0.000000178 0.000001065 0.000000390 43 1 0.000002416 0.000004151 0.000001895 44 1 0.000004044 0.000002329 0.000001392 45 1 0.000003126 0.000000087 0.000000417 46 1 -0.000005020 0.000001764 0.000000063 47 1 -0.000004970 0.000005017 0.000001320 48 1 -0.000004216 0.000003494 0.000000825 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007430 RMS 0.000002781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000117 RMS 0.000000029 Search for a local minimum. Step number 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= 3.96D-11 DEPred=-4.17D-12 R=-9.48D+00 Trust test=-9.48D+00 RLast= 5.67D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00181 0.00239 0.00315 0.00345 0.00689 Eigenvalues --- 0.00848 0.01124 0.01344 0.01685 0.01774 Eigenvalues --- 0.01832 0.01886 0.01948 0.02114 0.02123 Eigenvalues --- 0.02184 0.02193 0.02228 0.02240 0.02244 Eigenvalues --- 0.02246 0.02256 0.02266 0.02274 0.02282 Eigenvalues --- 0.02297 0.02309 0.02315 0.02322 0.02563 Eigenvalues --- 0.02595 0.02663 0.03168 0.03838 0.04693 Eigenvalues --- 0.04832 0.04973 0.05402 0.05453 0.05613 Eigenvalues --- 0.05697 0.05966 0.06002 0.06586 0.06948 Eigenvalues --- 0.07553 0.08302 0.08546 0.09616 0.12749 Eigenvalues --- 0.15554 0.15662 0.15726 0.15895 0.15982 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16015 Eigenvalues --- 0.16066 0.16071 0.16137 0.16406 0.17021 Eigenvalues --- 0.19113 0.19405 0.20534 0.22050 0.22249 Eigenvalues --- 0.22797 0.22946 0.23072 0.23606 0.24003 Eigenvalues --- 0.24170 0.24600 0.24940 0.24995 0.25111 Eigenvalues --- 0.25157 0.25672 0.25818 0.26196 0.26345 Eigenvalues --- 0.29477 0.30029 0.30468 0.31237 0.32701 Eigenvalues --- 0.33690 0.34295 0.34748 0.34956 0.35015 Eigenvalues --- 0.35086 0.35191 0.35352 0.35842 0.35949 Eigenvalues --- 0.35971 0.35993 0.36029 0.36079 0.36205 Eigenvalues --- 0.36402 0.36483 0.36599 0.37028 0.38480 Eigenvalues --- 0.39087 0.40143 0.41350 0.42260 0.42916 Eigenvalues --- 0.43251 0.43947 0.46111 0.46309 0.46853 Eigenvalues --- 0.47244 0.47598 0.47680 0.47964 0.48400 Eigenvalues --- 0.48857 0.49396 0.50212 0.52510 0.52741 Eigenvalues --- 0.53496 0.54033 0.54521 0.55887 0.60169 Eigenvalues --- 0.63847 0.67318 1.28692 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-1.98287169D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.80782786D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003766 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 -0.00000 0.00000 0.00000 0.00000 3.27146 R2 3.23498 -0.00000 0.00000 -0.00000 -0.00000 3.23498 R3 2.56207 -0.00000 0.00000 -0.00000 -0.00000 2.56207 R4 2.53989 0.00000 0.00000 0.00000 0.00000 2.53989 R5 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R6 1.83792 0.00000 0.00000 -0.00000 -0.00000 1.83791 R7 2.54863 0.00000 0.00000 -0.00000 -0.00000 2.54863 R8 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R9 2.72579 0.00000 0.00000 0.00000 0.00000 2.72579 R10 2.49241 -0.00000 0.00000 0.00000 0.00000 2.49241 R11 2.56234 0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49187 -0.00000 0.00000 0.00000 0.00000 2.49187 R13 2.45953 0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60092 -0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19096 0.00000 0.00000 0.00000 0.00000 2.19096 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92501 -0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05480 0.00000 0.00000 -0.00000 -0.00000 2.05480 R21 2.94839 -0.00000 0.00000 -0.00000 -0.00000 2.94839 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05907 0.00000 0.00000 0.00000 0.00000 2.05907 R26 2.05670 0.00000 0.00000 -0.00000 -0.00000 2.05670 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58397 -0.00000 0.00000 0.00000 0.00000 2.58397 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69667 0.00000 0.00000 0.00000 0.00000 2.69667 R33 2.64352 -0.00000 0.00000 0.00000 0.00000 2.64352 R34 2.64236 -0.00000 0.00000 -0.00000 -0.00000 2.64236 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64087 0.00000 0.00000 -0.00000 -0.00000 2.64087 R40 2.61221 0.00000 0.00000 0.00000 0.00000 2.61221 R41 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62874 0.00000 0.00000 -0.00000 -0.00000 2.62874 R44 2.62672 0.00000 0.00000 -0.00000 -0.00000 2.62672 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 -0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85433 0.00000 0.00000 -0.00000 -0.00000 1.85433 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12737 -0.00000 0.00000 0.00000 0.00000 2.12737 A5 2.23743 -0.00000 0.00000 -0.00000 -0.00000 2.23743 A6 1.78478 -0.00000 0.00000 -0.00000 -0.00000 1.78478 A7 1.78531 0.00000 0.00000 0.00000 0.00000 1.78531 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01154 0.00000 0.00000 0.00000 0.00000 2.01154 A10 2.12122 -0.00000 0.00000 -0.00000 -0.00000 2.12122 A11 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13894 0.00000 0.00000 0.00000 0.00000 2.13895 A14 2.21680 0.00000 0.00000 -0.00000 -0.00000 2.21680 A15 1.97138 -0.00000 0.00000 -0.00000 -0.00000 1.97138 A16 1.87805 0.00000 0.00000 -0.00000 -0.00000 1.87805 A17 1.88557 0.00000 0.00000 0.00000 0.00000 1.88557 A18 1.93271 0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89846 -0.00000 0.00000 -0.00000 -0.00000 1.89845 A21 1.91363 -0.00000 0.00000 0.00000 0.00000 1.91363 A22 1.92782 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A23 1.86737 0.00000 0.00000 0.00000 0.00000 1.86737 A24 1.90082 0.00000 0.00000 0.00000 0.00000 1.90082 A25 1.93953 0.00000 0.00000 -0.00000 -0.00000 1.93953 A26 1.91474 -0.00000 0.00000 0.00000 0.00000 1.91474 A27 1.94185 -0.00000 0.00000 -0.00000 -0.00000 1.94185 A28 1.91654 0.00000 0.00000 0.00000 0.00000 1.91654 A29 1.87955 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91611 -0.00000 0.00000 -0.00000 -0.00000 1.91611 A31 1.91165 0.00000 0.00000 -0.00000 -0.00000 1.91165 A32 1.89729 -0.00000 0.00000 -0.00000 -0.00000 1.89729 A33 1.91840 -0.00000 0.00000 -0.00000 -0.00000 1.91840 A34 1.92619 0.00000 0.00000 0.00000 0.00000 1.92619 A35 1.92875 -0.00000 0.00000 -0.00000 -0.00000 1.92875 A36 1.89860 0.00000 0.00000 0.00000 0.00000 1.89860 A37 1.89715 0.00000 0.00000 0.00000 0.00000 1.89715 A38 1.89412 0.00000 0.00000 -0.00000 -0.00000 1.89412 A39 1.98586 -0.00000 0.00000 -0.00000 -0.00000 1.98586 A40 2.15092 -0.00000 0.00000 -0.00000 -0.00000 2.15092 A41 2.14637 0.00000 0.00000 0.00000 0.00000 2.14637 A42 1.92942 0.00000 0.00000 0.00000 0.00000 1.92942 A43 2.10526 -0.00000 0.00000 -0.00000 -0.00000 2.10526 A44 2.24838 0.00000 0.00000 0.00000 0.00000 2.24839 A45 1.98930 -0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08563 0.00000 0.00000 0.00000 0.00000 2.08563 A47 2.20822 -0.00000 0.00000 -0.00000 -0.00000 2.20822 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.09200 0.00000 0.00000 0.00000 0.00000 2.09200 A50 2.07558 0.00000 0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09869 0.00000 0.00000 0.00000 0.00000 2.09869 A53 2.07607 -0.00000 0.00000 -0.00000 -0.00000 2.07607 A54 2.08995 -0.00000 0.00000 0.00000 0.00000 2.08995 A55 2.09985 0.00000 0.00000 -0.00000 -0.00000 2.09985 A56 2.09336 0.00000 0.00000 -0.00000 -0.00000 2.09336 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09498 0.00000 0.00000 0.00000 0.00000 2.09498 A59 2.09444 -0.00000 0.00000 -0.00000 -0.00000 2.09444 A60 2.08976 -0.00000 0.00000 0.00000 0.00000 2.08976 A61 2.09333 0.00000 0.00000 0.00000 0.00000 2.09333 A62 2.10009 0.00000 0.00000 -0.00000 -0.00000 2.10009 A63 2.10828 0.00000 0.00000 0.00000 0.00000 2.10828 A64 2.08217 0.00000 0.00000 0.00000 0.00000 2.08217 A65 2.09272 -0.00000 0.00000 -0.00000 -0.00000 2.09272 A66 2.10367 -0.00000 0.00000 0.00000 0.00000 2.10367 A67 2.13468 0.00000 0.00000 -0.00000 -0.00000 2.13468 A68 2.04482 -0.00000 0.00000 0.00000 0.00000 2.04482 A69 2.08939 0.00000 0.00000 -0.00000 -0.00000 2.08939 A70 2.09042 -0.00000 0.00000 0.00000 0.00000 2.09042 A71 2.10338 -0.00000 0.00000 -0.00000 -0.00000 2.10338 A72 2.06839 -0.00000 0.00000 -0.00000 -0.00000 2.06839 A73 2.07459 -0.00000 0.00000 -0.00000 -0.00000 2.07459 A74 2.14020 0.00000 0.00000 0.00000 0.00000 2.14020 A75 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 A76 2.09992 0.00000 0.00000 0.00000 0.00000 2.09992 A77 2.12063 -0.00000 0.00000 -0.00000 -0.00000 2.12063 A78 2.07782 0.00000 0.00000 0.00000 0.00000 2.07782 A79 2.12174 -0.00000 0.00000 -0.00000 -0.00000 2.12174 A80 2.08362 -0.00000 0.00000 0.00000 0.00000 2.08362 A81 2.07383 0.00000 0.00000 -0.00000 -0.00000 2.07383 A82 2.05767 -0.00000 0.00000 0.00000 0.00000 2.05767 A83 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 A85 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D1 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D2 3.13292 -0.00000 0.00000 -0.00001 -0.00001 3.13292 D3 0.00533 0.00000 0.00000 0.00000 0.00000 0.00533 D4 -3.12094 -0.00000 0.00000 -0.00000 -0.00000 -3.12095 D5 1.24345 0.00000 0.00000 -0.00001 -0.00001 1.24344 D6 -0.85139 -0.00000 0.00000 -0.00001 -0.00001 -0.85140 D7 -2.93462 0.00000 0.00000 -0.00001 -0.00001 -2.93464 D8 0.00645 -0.00000 0.00000 -0.00000 -0.00000 0.00645 D9 3.07608 -0.00000 0.00000 -0.00000 -0.00000 3.07608 D10 -0.00818 -0.00000 0.00000 -0.00000 -0.00000 -0.00818 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0.00000 0.00000 -0.00150 D104 3.13875 0.00000 0.00000 0.00000 0.00000 3.13876 D105 0.02865 0.00000 0.00000 -0.00000 -0.00000 0.02865 D106 -3.13394 0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11940 0.00000 0.00000 -0.00000 -0.00000 -3.11940 D108 0.00120 -0.00000 0.00000 0.00000 0.00000 0.00120 D109 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D110 -0.00129 0.00000 0.00000 -0.00000 -0.00000 -0.00129 D111 0.00109 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D112 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D113 -3.13827 -0.00000 0.00000 -0.00000 -0.00000 -3.13827 D114 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D115 0.00435 -0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14157 -0.00000 0.00000 0.00000 0.00000 -3.14157 D117 -0.00453 -0.00000 0.00000 0.00000 0.00000 -0.00453 D118 3.13423 -0.00000 0.00000 0.00000 0.00000 3.13423 D119 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12265 -0.00000 0.00000 0.00000 0.00000 3.12265 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 0.00000 0.00000 -0.01617 D124 -3.13695 0.00000 0.00000 -0.00000 -0.00000 -3.13695 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 0.000038 0.000004 NO Predicted change in Energy=-1.430235D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902572 8.103136 6.706887 2 9 0 -1.698127 11.030779 3.033329 3 9 0 2.321043 9.169918 -0.074343 4 8 0 1.177342 8.315329 4.492180 5 7 0 1.079681 11.286609 4.980815 6 7 0 2.365408 11.070297 5.325842 7 7 0 2.158761 13.024919 4.211949 8 7 0 -0.480472 7.326290 6.511771 9 7 0 3.576958 4.014982 12.028686 10 6 0 2.968354 12.140012 4.844450 11 6 0 0.977432 12.448239 4.315461 12 6 0 0.046924 10.313773 5.240816 13 6 0 0.063493 9.133602 4.239441 14 6 0 -1.258092 8.319204 4.395838 15 6 0 -1.262413 7.089521 3.487060 16 6 0 -1.427849 7.895332 5.824282 17 6 0 -2.170521 7.374848 8.072255 18 6 0 -0.877188 7.027849 7.795469 19 6 0 2.820680 4.525147 11.313142 20 6 0 0.069110 6.385339 8.712505 21 6 0 -0.209306 6.270900 10.078627 22 6 0 0.686412 5.659988 10.934120 23 6 0 1.889786 5.153218 10.432606 24 6 0 2.181294 5.264737 9.070415 25 6 0 1.275652 5.875390 8.223228 26 6 0 0.192690 9.629687 2.811838 27 6 0 1.221290 9.171728 1.994932 28 6 0 1.317605 9.628087 0.693555 29 6 0 0.423884 10.533481 0.153343 30 6 0 -0.604495 11.000368 0.960169 31 6 0 -0.698079 10.542392 2.259021 32 1 0 4.029023 12.289378 4.960813 33 1 0 0.037742 12.824094 3.946450 34 1 0 0.992101 7.854233 5.328238 35 1 0 -2.085124 8.974995 4.125267 36 1 0 -2.727359 7.232199 8.981975 37 1 0 -1.127456 6.672813 10.482550 38 1 0 0.464587 5.578190 11.988077 39 1 0 3.110558 4.872101 8.684015 40 1 0 1.494807 5.956505 7.169171 41 1 0 1.937704 8.464918 2.381618 42 1 0 0.534347 10.864945 -0.868185 43 1 0 -1.329091 11.713552 0.596358 44 1 0 -0.907547 10.831495 5.209373 45 1 0 0.199112 9.920979 6.243256 46 1 0 -0.411946 6.452172 3.721627 47 1 0 -2.177906 6.517994 3.627579 48 1 0 -1.197593 7.387349 2.442087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849414 0.000000 3 F 8.626080 5.410560 0.000000 4 O 4.647112 4.215477 4.784506 0.000000 5 N 5.382579 3.402113 5.619251 3.012775 0.000000 6 N 6.201849 4.665779 5.724980 3.113895 1.348677 7 N 7.487706 4.499036 5.767120 4.818915 2.185700 8 N 2.551103 5.225465 7.390828 2.793795 4.523498 9 N 9.328389 12.568388 13.214915 9.002780 10.430025 10 C 7.364293 5.127046 5.782300 4.237926 2.077012 11 C 6.297084 3.288110 5.641193 4.141514 1.342585 12 C 3.966837 2.903843 5.893296 2.414970 1.442428 13 C 3.993456 2.856098 4.868940 1.405029 2.493535 14 C 2.844634 3.066383 5.789339 2.437342 3.822679 15 C 3.752975 3.991145 5.463771 2.909515 5.033117 16 C 1.731180 4.206364 7.104402 2.955996 4.301151 17 C 1.711879 6.243378 9.474359 4.990955 5.951696 18 C 2.538391 6.274980 8.760769 4.097611 5.467051 19 C 8.171609 11.458541 12.308465 7.974431 9.425858 20 C 3.975452 7.546939 9.488612 4.771182 6.242532 21 C 4.688219 8.631875 10.857705 6.108263 7.266809 22 C 6.059643 9.846519 11.669527 6.985015 8.200937 23 C 6.749051 10.107827 11.256812 6.767214 8.246017 24 C 6.283984 9.205626 9.944674 5.592339 7.362155 25 C 4.971890 7.896610 8.988684 4.459113 6.311334 26 C 5.204076 2.363748 3.615427 2.349602 2.869949 27 C 6.352216 3.613493 2.343365 2.640379 3.661731 28 C 7.503035 4.066538 1.344051 4.021513 4.603032 29 C 7.740854 3.611725 2.347415 4.930862 4.929681 30 C 6.833731 2.344130 3.602713 4.781159 4.368521 31 C 5.531118 1.355791 4.055043 3.669335 3.335034 32 H 8.283743 6.172481 6.164497 4.913732 3.115215 33 H 6.209098 2.657632 5.893491 4.682464 2.125890 34 H 4.138973 4.753355 5.717079 0.972583 3.451026 35 H 2.844841 2.359734 6.090076 3.348652 4.011423 36 H 2.442387 7.132666 10.547891 6.047985 6.851356 37 H 4.410497 8.649187 11.383130 6.625291 7.511834 38 H 6.753079 10.704933 12.721985 8.011768 9.059035 39 H 7.106782 9.642771 9.787921 5.758874 7.680109 40 H 4.915147 7.283425 7.967256 3.582054 5.776785 41 H 6.501316 4.497515 2.583740 2.248333 3.931155 42 H 8.764800 4.498138 2.587584 5.970553 5.889482 43 H 7.269767 2.557575 4.499266 5.745220 5.020750 44 H 3.696839 2.323768 6.411106 3.345478 2.051449 45 H 3.624907 3.890348 6.706619 2.569302 2.057694 46 H 4.223822 4.805378 5.409691 2.567283 5.213664 47 H 3.538355 4.576959 6.401364 3.903286 5.931510 48 H 4.648422 3.724874 4.678757 3.271750 5.180285 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850056 6.687982 0.000000 9 N 9.806805 12.012144 7.606829 0.000000 10 C 1.318929 1.355934 6.151933 10.862769 0.000000 11 C 2.201380 1.318640 5.760523 11.720546 2.082932 12 C 2.440272 3.587302 3.289153 9.910150 3.467998 13 C 3.198416 4.419643 2.953939 9.960774 4.224068 14 C 4.643616 5.818286 2.463278 10.008216 5.715127 15 C 5.691114 6.889038 3.133108 10.287452 6.726764 16 C 4.971684 6.463439 1.301527 8.865654 6.189021 17 C 6.463264 8.097403 2.300812 7.744389 7.715799 18 C 5.740633 7.617312 1.376348 6.843749 7.044921 19 C 8.882230 11.095548 6.465073 1.159408 9.992595 20 C 6.220233 8.288887 2.455740 5.377792 7.515565 21 C 7.228577 9.254319 3.729590 4.819511 8.481781 22 C 7.971402 10.079563 4.867787 3.501338 9.180526 23 C 7.830522 10.036563 5.070830 2.586425 9.011442 24 C 6.910879 9.155633 4.228671 3.501590 8.108492 25 C 6.047270 8.245362 2.849240 4.820646 7.316206 26 C 3.621640 4.165734 4.410021 11.310547 4.258821 27 C 4.001066 4.543247 5.167540 11.524644 4.470201 28 C 4.963461 4.962369 6.510222 12.849001 5.124906 29 C 5.550894 5.068466 7.178686 13.908862 5.573307 30 C 5.280560 4.723184 6.658417 13.740168 5.399229 31 C 4.366810 4.258920 5.336342 12.503174 4.762307 32 H 2.094521 2.144691 6.882823 10.891501 1.077437 33 H 3.224369 2.146985 6.088946 12.467920 3.140519 34 H 3.497005 5.416935 1.961618 8.143545 4.744210 35 H 5.063487 5.866852 3.314896 10.914437 6.006013 36 H 7.350821 8.954491 3.340548 7.705669 8.581776 37 H 7.624277 9.511513 4.075869 5.620152 8.857431 38 H 8.840913 10.899182 5.825712 3.483119 10.017873 39 H 7.088738 9.347392 4.861809 3.484107 8.221011 40 H 5.505150 7.690804 2.492030 5.632028 6.768414 41 H 3.954666 4.918596 4.919574 10.749651 4.542477 42 H 6.462269 5.754300 8.247162 14.916727 6.339115 43 H 6.035819 5.192042 7.413523 14.629949 6.057738 44 H 3.283721 3.899769 3.763655 10.633845 4.107066 45 H 2.618285 4.195339 2.695616 8.930948 3.814376 46 H 5.622657 7.074599 2.924667 9.531971 6.711086 47 H 6.652012 7.841443 3.442846 10.486282 7.718280 48 H 5.880061 6.795566 4.132834 11.228181 6.761233 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439169 1.547847 0.000000 14 C 4.696058 2.528905 1.560222 0.000000 15 C 5.866772 3.896899 2.549975 1.529057 0.000000 16 C 5.365713 2.892100 2.503824 1.499645 2.477762 17 C 7.054247 4.644500 4.772263 3.903892 4.682957 18 C 6.703036 4.263511 4.238444 3.656525 4.326037 19 C 10.730353 8.836008 8.881282 8.881460 9.192128 20 C 7.544388 5.242681 5.249884 4.912729 5.438207 21 C 8.531234 6.309904 6.508884 6.131035 6.725172 22 C 9.485341 7.381081 7.567876 7.321315 7.829443 23 C 9.563953 7.548652 7.585123 7.508340 7.869323 24 C 8.698366 6.686862 6.541521 6.558262 6.809024 25 C 7.652576 5.486692 5.287327 5.200096 5.508827 26 C 3.289519 2.527678 1.516853 2.516186 3.004279 27 C 4.022418 3.635817 2.525820 3.555064 3.568026 28 C 4.602953 4.770994 3.793498 4.696200 4.572143 29 C 4.614752 5.106149 4.334252 5.072557 5.081154 30 C 3.982060 4.384028 3.832056 4.406774 4.702421 31 C 3.266272 3.081947 2.546909 3.134034 3.707948 32 H 3.123128 4.454047 5.119055 6.635892 7.563713 33 H 1.077244 2.824390 3.702194 4.709052 5.898031 34 H 4.704341 2.636349 1.919525 2.479705 3.009577 35 H 4.634527 2.753616 2.157487 1.089612 2.153875 36 H 7.918895 5.584712 5.822011 4.936899 5.688630 37 H 8.707415 6.489339 6.815442 6.306800 7.009189 38 H 10.311626 8.253831 8.534822 8.253658 8.805336 39 H 9.001798 7.131148 6.870170 7.025388 7.144800 40 H 7.110130 4.980030 4.552573 4.566418 4.737502 41 H 4.530863 3.894654 2.722373 3.780401 3.654377 42 H 5.438136 6.153151 5.413603 6.115847 6.037411 43 H 4.437515 5.042201 4.676269 5.095360 5.453647 44 H 2.639334 1.086296 2.183238 2.663894 4.134569 45 H 3.272494 1.087351 2.157227 2.846415 4.213055 46 H 6.183512 4.174979 2.772046 2.157853 1.088361 47 H 6.752566 4.686186 3.498521 2.163478 1.088354 48 H 5.818322 4.236232 2.805391 2.165446 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715940 6.598199 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714136 3.015061 2.496367 3.708436 1.398893 22 C 5.964672 4.392389 3.763910 2.446757 2.417182 23 C 6.305755 5.195478 4.257333 1.427017 2.791368 24 C 5.521170 4.938338 3.753446 2.446555 2.417678 25 C 4.140534 3.761286 2.479084 3.709155 1.398278 26 C 3.835225 6.192015 5.722830 10.258403 6.734904 27 C 4.828151 7.187977 6.530395 10.534600 7.363237 28 C 6.071599 8.466955 7.874995 11.877494 8.739435 29 C 6.522905 8.911625 8.507898 12.899062 9.517993 30 C 5.829130 8.135023 7.910537 12.682443 9.047151 31 C 4.500064 6.781970 6.560210 11.426548 7.714734 32 H 7.059084 8.501060 7.732390 10.104229 8.038269 33 H 5.474203 7.182824 7.017727 11.440516 8.010857 34 H 2.470608 4.214453 3.203807 7.088412 3.803002 35 H 2.117625 4.259868 4.326762 9.774129 5.691203 36 H 3.478433 1.076107 2.207416 6.598728 2.934284 37 H 4.825375 2.718521 2.721963 4.570572 2.155799 38 H 6.851484 5.050291 4.634634 2.667511 3.396655 39 H 6.157527 5.876035 4.619403 2.667716 3.397220 40 H 3.756287 4.032603 2.677011 4.580308 2.144386 41 H 4.848021 7.102754 6.268857 9.801712 6.920724 42 H 7.580101 9.971387 9.579908 13.921389 10.586450 43 H 6.474546 8.684549 8.601583 13.555191 9.809009 44 H 3.044648 4.662575 4.599624 9.535497 5.744049 45 H 2.631689 3.929781 3.455139 7.854385 4.314492 46 H 2.745163 4.782455 4.140536 8.473157 5.014453 47 H 2.699102 4.526522 4.395808 9.382173 5.560859 48 H 3.427872 5.713628 5.374998 10.150582 6.475083 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421629 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015565 9.053935 8.999724 7.885247 6.674631 27 C 8.706752 9.619121 9.369614 8.139327 7.047019 28 C 10.083737 11.000609 10.733172 9.484544 8.413114 29 C 10.820434 11.834061 11.694415 10.505347 9.356621 30 C 10.279607 11.387089 11.407790 10.316694 9.085834 31 C 8.923608 10.050474 10.126586 9.085126 7.826129 32 H 8.965351 9.529021 9.243464 8.345568 7.704780 33 H 8.978250 10.028595 10.214824 9.380496 8.252741 34 H 5.149419 6.027774 5.844304 4.703568 3.518123 35 H 6.802450 8.064190 8.377853 7.511513 6.139679 36 H 2.909868 4.235157 5.267307 5.289007 4.294266 37 H 1.080595 2.125993 3.378670 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399719 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286575 9.087280 8.705634 7.418928 6.424047 42 H 11.894998 12.899965 12.734556 11.526080 10.397066 43 H 10.990441 12.148136 12.253609 11.212477 9.951782 44 H 6.707921 7.877685 8.206709 7.445628 6.197794 45 H 5.310363 6.355920 6.568149 5.796763 4.630985 46 H 6.362811 7.338528 7.212662 6.061718 4.842011 47 H 6.749257 7.894684 8.044696 7.085036 5.784461 48 H 7.780740 8.868363 8.852776 7.736736 6.467190 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390003 2.373276 2.711019 2.385951 1.380404 32 H 5.139018 5.138050 5.713471 6.260349 6.255893 33 H 3.393462 4.306853 4.736437 4.447884 3.557571 34 H 3.181755 3.591553 4.973209 5.854979 5.614919 35 H 2.709641 3.938198 4.876653 4.949765 4.038842 36 H 7.235000 8.256656 9.528899 9.938487 9.113453 37 H 8.326206 9.154279 10.513629 11.135705 10.472677 38 H 10.034537 10.646552 12.028947 12.830335 12.335223 39 H 8.101299 8.173125 9.470034 10.584980 10.536370 40 H 5.845864 6.097969 7.446175 8.444964 8.270389 41 H 2.141694 1.078126 2.141738 3.396441 3.861580 42 H 3.896814 3.396515 2.140641 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898799 4.197547 5.176109 5.236884 4.263343 45 H 3.443766 4.433337 5.668862 6.124763 5.451777 46 H 3.360045 3.611775 4.716674 5.485284 5.324360 47 H 3.995972 4.611114 5.522660 5.913016 5.448153 48 H 2.664148 3.038906 3.795326 4.214936 3.949906 31 32 33 34 35 31 C 0.000000 32 H 5.718141 0.000000 33 H 2.931725 4.152732 0.000000 34 H 4.416221 5.387801 5.245918 0.000000 35 H 2.804193 7.004717 4.399329 3.488920 0.000000 36 H 7.763599 9.348449 8.016956 5.250819 5.199752 37 H 9.098595 9.414066 9.050775 5.696946 6.828778 38 H 10.984063 10.350250 10.832963 7.057769 8.936616 39 H 9.377552 8.349958 9.752995 4.964092 8.038099 40 H 7.067439 7.169684 7.724813 2.691304 5.585028 41 H 3.358316 5.064816 5.006093 3.154310 4.414027 42 H 3.376734 6.943990 5.221646 6.904317 5.947109 43 H 2.129375 6.934655 3.784792 6.532455 4.530395 44 H 2.971873 5.153341 2.541455 3.533678 2.451237 45 H 4.131009 4.682114 3.705325 2.395314 3.255533 46 H 4.353274 7.438465 6.391725 2.553100 3.054028 47 H 4.500958 8.579764 6.691611 3.837541 2.508617 48 H 3.199582 7.595484 5.774717 3.652754 2.478191 36 37 38 39 40 36 H 0.000000 37 H 2.263698 0.000000 38 H 4.686247 2.449370 0.000000 39 H 6.303976 4.943485 4.291451 0.000000 40 H 4.768683 4.285771 4.942301 2.466037 0.000000 41 H 8.176009 8.844882 10.138409 7.348751 5.423003 42 H 10.993690 12.213711 13.901012 11.567004 9.466486 43 H 9.610215 11.098941 13.062588 11.485910 9.182584 44 H 5.522606 6.719330 8.685091 7.983275 5.777339 45 H 4.826422 5.502906 7.206474 6.318623 4.272376 46 H 5.800072 6.802257 8.358609 6.287285 3.970762 47 H 5.429691 6.936717 8.818386 7.499624 5.132930 48 H 6.718213 8.072454 9.857070 7.990513 5.625091 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657503 6.246350 4.715467 0.000000 45 H 4.478288 7.181646 6.118511 1.767101 0.000000 46 H 3.371591 6.436957 6.187938 4.651610 4.331815 47 H 4.720294 6.816465 6.074751 4.766778 4.906352 48 H 3.315855 5.104037 4.705320 4.427656 4.776919 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389122 0.0704132 0.0657428 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6406440404 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6007921968 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= 0.000007 -0.000015 0.000017 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1665. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2389 622. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1665. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 1362 9. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000286 0.000005626 0.000002190 2 9 0.000002936 0.000004253 0.000001959 3 9 -0.000002655 -0.000002410 -0.000001313 4 8 -0.000001095 -0.000001360 -0.000000570 5 7 0.000004490 -0.000001375 0.000000158 6 7 0.000004233 -0.000003646 -0.000000898 7 7 0.000007551 -0.000003048 -0.000000343 8 7 -0.000001438 0.000001344 0.000000024 9 7 -0.000003693 -0.000007397 -0.000003392 10 6 0.000006344 -0.000004440 -0.000001054 11 6 0.000006444 -0.000001265 0.000000524 12 6 0.000003251 0.000000708 0.000000602 13 6 0.000000217 0.000000994 0.000000237 14 6 -0.000001095 0.000003187 0.000001160 15 6 -0.000004052 0.000003349 0.000000787 16 6 -0.000001039 0.000003149 0.000001005 17 6 -0.000000352 0.000004084 0.000001553 18 6 -0.000001253 0.000001631 0.000000678 19 6 -0.000003057 -0.000005981 -0.000002478 20 6 -0.000001596 -0.000000238 -0.000000280 21 6 -0.000000838 -0.000000094 0.000000024 22 6 -0.000001405 -0.000001824 -0.000000910 23 6 -0.000002791 -0.000003904 -0.000001907 24 6 -0.000003466 -0.000004217 -0.000002096 25 6 -0.000002772 -0.000002407 -0.000001294 26 6 0.000000067 0.000000927 0.000000241 27 6 -0.000001446 -0.000000785 -0.000000251 28 6 -0.000001303 -0.000000747 -0.000000496 29 6 -0.000000104 0.000001092 0.000000340 30 6 0.000001260 0.000002718 0.000001428 31 6 0.000001671 0.000002389 0.000001207 32 1 0.000006551 -0.000006649 -0.000001731 33 1 0.000006833 0.000000911 0.000001163 34 1 -0.000001282 -0.000001139 -0.000000684 35 1 -0.000000063 0.000004684 0.000001842 36 1 0.000000138 0.000004806 0.000001883 37 1 0.000000151 0.000001591 0.000000613 38 1 -0.000000775 -0.000001692 -0.000000772 39 1 -0.000004413 -0.000005854 -0.000002792 40 1 -0.000003517 -0.000002539 -0.000001422 41 1 -0.000002241 -0.000002243 -0.000001144 42 1 -0.000000153 0.000001062 0.000000357 43 1 0.000002407 0.000004157 0.000001866 44 1 0.000004157 0.000002300 0.000001435 45 1 0.000003104 0.000000055 0.000000347 46 1 -0.000005039 0.000001763 0.000000043 47 1 -0.000004954 0.000005017 0.000001313 48 1 -0.000004205 0.000003457 0.000000845 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007551 RMS 0.000002784 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 0.000000076 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= -4.55D-11 DEPred=-1.43D-11 R= 3.18D+00 Trust test= 3.18D+00 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 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 0.00247 0.00293 0.00350 0.00687 Eigenvalues --- 0.00846 0.01120 0.01341 0.01684 0.01768 Eigenvalues --- 0.01830 0.01881 0.01948 0.02113 0.02123 Eigenvalues --- 0.02184 0.02193 0.02228 0.02239 0.02242 Eigenvalues --- 0.02248 0.02256 0.02267 0.02274 0.02282 Eigenvalues --- 0.02297 0.02309 0.02315 0.02322 0.02564 Eigenvalues --- 0.02581 0.02648 0.03170 0.03817 0.04692 Eigenvalues --- 0.04832 0.04966 0.05393 0.05445 0.05612 Eigenvalues --- 0.05696 0.05953 0.05972 0.06565 0.06873 Eigenvalues --- 0.07547 0.08285 0.08520 0.09612 0.12731 Eigenvalues --- 0.15497 0.15615 0.15705 0.15895 0.15981 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16015 Eigenvalues --- 0.16057 0.16072 0.16137 0.16382 0.17038 Eigenvalues --- 0.19111 0.19403 0.20515 0.22052 0.22235 Eigenvalues --- 0.22784 0.22919 0.23077 0.23608 0.24007 Eigenvalues --- 0.24171 0.24608 0.24941 0.24992 0.25109 Eigenvalues --- 0.25158 0.25672 0.25813 0.26195 0.26314 Eigenvalues --- 0.29440 0.30041 0.30405 0.31210 0.32685 Eigenvalues --- 0.33686 0.34305 0.34734 0.34954 0.35013 Eigenvalues --- 0.35081 0.35179 0.35351 0.35841 0.35949 Eigenvalues --- 0.35973 0.35993 0.36028 0.36080 0.36197 Eigenvalues --- 0.36401 0.36483 0.36577 0.37035 0.38481 Eigenvalues --- 0.39071 0.40130 0.41344 0.42272 0.42915 Eigenvalues --- 0.43213 0.43881 0.46107 0.46306 0.46842 Eigenvalues --- 0.47226 0.47590 0.47635 0.47976 0.48396 Eigenvalues --- 0.48860 0.49359 0.50213 0.52453 0.52690 Eigenvalues --- 0.53430 0.54027 0.54548 0.55870 0.60160 Eigenvalues --- 0.63816 0.67389 1.28694 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-1.07130486D-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= 2.32245556D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006174 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 -0.00000 0.00000 -0.00000 -0.00000 3.27145 R2 3.23498 0.00000 0.00000 0.00000 0.00000 3.23498 R3 2.56207 -0.00000 0.00000 0.00000 0.00000 2.56207 R4 2.53989 0.00000 0.00000 -0.00000 -0.00000 2.53989 R5 2.65512 0.00000 0.00000 -0.00000 -0.00000 2.65512 R6 1.83791 -0.00000 0.00000 -0.00000 -0.00000 1.83791 R7 2.54863 -0.00000 0.00000 -0.00000 -0.00000 2.54863 R8 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R9 2.72579 -0.00000 0.00000 -0.00000 -0.00000 2.72579 R10 2.49241 0.00000 0.00000 0.00000 0.00000 2.49241 R11 2.56234 -0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49187 0.00000 0.00000 -0.00000 -0.00000 2.49187 R13 2.45953 -0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60092 0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19096 -0.00000 0.00000 -0.00000 -0.00000 2.19096 R16 2.03606 0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92501 -0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05480 -0.00000 0.00000 -0.00000 -0.00000 2.05480 R21 2.94839 0.00000 0.00000 0.00000 0.00000 2.94839 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 -0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05907 -0.00000 0.00000 -0.00000 -0.00000 2.05907 R26 2.05670 -0.00000 0.00000 -0.00000 -0.00000 2.05670 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58397 0.00000 0.00000 -0.00000 -0.00000 2.58397 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69667 0.00000 0.00000 0.00000 0.00000 2.69667 R33 2.64352 0.00000 0.00000 -0.00000 -0.00000 2.64352 R34 2.64236 0.00000 0.00000 0.00000 0.00000 2.64236 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64087 0.00000 0.00000 0.00000 0.00000 2.64087 R40 2.61221 -0.00000 0.00000 -0.00000 -0.00000 2.61221 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62874 -0.00000 0.00000 -0.00000 -0.00000 2.62874 R44 2.62672 -0.00000 0.00000 -0.00000 -0.00000 2.62672 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85433 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000345 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-5.294332D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902550 8.103184 6.706904 2 9 0 -1.698155 11.030750 3.033296 3 9 0 2.321080 9.169933 -0.074318 4 8 0 1.177348 8.315364 4.492200 5 7 0 1.079646 11.286633 4.980826 6 7 0 2.365360 11.070346 5.325919 7 7 0 2.158743 13.024932 4.211958 8 7 0 -0.480470 7.326281 6.511765 9 7 0 3.576947 4.014908 12.028647 10 6 0 2.968316 12.140053 4.844524 11 6 0 0.977416 12.448242 4.315432 12 6 0 0.046889 10.313793 5.240809 13 6 0 0.063488 9.133615 4.239443 14 6 0 -1.258087 8.319197 4.395836 15 6 0 -1.262381 7.089507 3.487067 16 6 0 -1.427844 7.895335 5.824281 17 6 0 -2.170497 7.374898 8.072272 18 6 0 -0.877176 7.027866 7.795473 19 6 0 2.820673 4.525090 11.313111 20 6 0 0.069119 6.385341 8.712501 21 6 0 -0.209253 6.270976 10.078638 22 6 0 0.686461 5.660046 10.934123 23 6 0 1.889785 5.153182 10.432584 24 6 0 2.181248 5.264627 9.070377 25 6 0 1.275612 5.875301 8.223200 26 6 0 0.192690 9.629690 2.811837 27 6 0 1.221306 9.171743 1.994946 28 6 0 1.317626 9.628091 0.693565 29 6 0 0.423893 10.533462 0.153336 30 6 0 -0.604503 11.000338 0.960147 31 6 0 -0.698091 10.542373 2.259003 32 1 0 4.028978 12.289435 4.960933 33 1 0 0.037738 12.824073 3.946366 34 1 0 0.992105 7.854262 5.328254 35 1 0 -2.085127 8.974974 4.125254 36 1 0 -2.727326 7.232267 8.982000 37 1 0 -1.127363 6.672965 10.482577 38 1 0 0.464670 5.578306 11.988092 39 1 0 3.110474 4.871918 8.683960 40 1 0 1.494731 5.956359 7.169130 41 1 0 1.937730 8.464950 2.381645 42 1 0 0.534359 10.864919 -0.868195 43 1 0 -1.329109 11.713504 0.596322 44 1 0 -0.907585 10.831508 5.209341 45 1 0 0.199058 9.921008 6.243255 46 1 0 -0.411907 6.452173 3.721647 47 1 0 -2.177867 6.517968 3.627582 48 1 0 -1.197555 7.387328 2.442092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849392 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647096 4.215477 4.784506 0.000000 5 N 5.382525 3.402136 5.619258 3.012763 0.000000 6 N 6.201777 4.665816 5.725040 3.113902 1.348676 7 N 7.487659 4.499074 5.767107 4.818890 2.185701 8 N 2.551103 5.225476 7.390821 2.793795 4.523508 9 N 9.328388 12.568416 13.214887 9.002779 10.430066 10 C 7.364227 5.127090 5.782347 4.237918 2.077012 11 C 6.297046 3.288135 5.641156 4.141485 1.342585 12 C 3.966788 2.903846 5.893296 2.414969 1.442428 13 C 3.993436 2.856099 4.868940 1.405029 2.493534 14 C 2.844637 3.066382 5.789341 2.437344 3.822681 15 C 3.753005 3.991141 5.463774 2.909518 5.033118 16 C 1.731179 4.206364 7.104401 2.955992 4.301142 17 C 1.711880 6.243368 9.474353 4.990938 5.951651 18 C 2.538391 6.274983 8.760759 4.097601 5.467037 19 C 8.171608 11.458567 12.308440 7.974429 9.425894 20 C 3.975452 7.546950 9.488597 4.771174 6.242534 21 C 4.688222 8.631867 10.857673 6.108230 7.266758 22 C 6.059645 9.846518 11.669493 6.984988 8.200904 23 C 6.749050 10.107848 11.256790 6.767210 8.246043 24 C 6.283981 9.205667 9.944668 5.592362 7.362236 25 C 4.971886 7.896648 8.988683 4.459139 6.311411 26 C 5.204063 2.363748 3.615427 2.349601 2.869959 27 C 6.352209 3.613493 2.343365 2.640378 3.661736 28 C 7.503031 4.066538 1.344051 4.021512 4.603043 29 C 7.740848 3.611724 2.347415 4.930862 4.929700 30 C 6.833720 2.344130 3.602713 4.781159 4.368545 31 C 5.531104 1.355791 4.055043 3.669334 3.335056 32 H 8.283670 6.172530 6.164573 4.913730 3.115215 33 H 6.209078 2.657636 5.893410 4.682425 2.125889 34 H 4.138958 4.753358 5.717076 0.972583 3.451020 35 H 2.844840 2.359732 6.090080 3.348653 4.011429 36 H 2.442389 7.132654 10.547884 6.047966 6.851301 37 H 4.410502 8.649156 11.383086 6.625239 7.511730 38 H 6.753083 10.704922 12.721941 8.011729 9.058972 39 H 7.106777 9.642828 9.787927 5.758919 7.680237 40 H 4.915138 7.283481 7.967274 3.582121 5.776919 41 H 6.501311 4.497515 2.583741 2.248332 3.931150 42 H 8.764796 4.498138 2.587584 5.970552 5.889501 43 H 7.269755 2.557574 4.499266 5.745220 5.020776 44 H 3.696800 2.323762 6.411097 3.345478 2.051449 45 H 3.624834 3.890345 6.706625 2.569307 2.057692 46 H 4.223849 4.805375 5.409694 2.567288 5.213662 47 H 3.538404 4.576954 6.401368 3.903289 5.931512 48 H 4.648449 3.724869 4.678761 3.271752 5.180289 6 7 8 9 10 6 N 0.000000 7 N 2.259204 0.000000 8 N 4.850051 6.687987 0.000000 9 N 9.806819 12.012179 7.606826 0.000000 10 C 1.318929 1.355934 6.151929 10.862783 0.000000 11 C 2.201379 1.318640 5.760537 11.720595 2.082932 12 C 2.440271 3.587302 3.289174 9.910197 3.467998 13 C 3.198432 4.419637 2.953945 9.960785 4.224077 14 C 4.643624 5.818288 2.463276 10.008209 5.715134 15 C 5.691130 6.889036 3.133089 10.287412 6.726776 16 C 4.971665 6.463432 1.301527 8.865652 6.189005 17 C 6.463187 8.097359 2.300812 7.744388 7.715729 18 C 5.740590 7.617295 1.376347 6.843748 7.044883 19 C 8.882238 11.095577 6.465071 1.159408 9.992602 20 C 6.220204 8.288883 2.455739 5.377791 7.515538 21 C 7.228480 9.254256 3.729586 4.819511 8.481685 22 C 7.971323 10.079517 4.867783 3.501338 9.180446 23 C 7.830519 10.036582 5.070828 2.586426 9.011439 24 C 6.910950 9.155712 4.228671 3.501589 8.108564 25 C 6.047337 8.245435 2.849242 4.820646 7.316272 26 C 3.621683 4.165737 4.410023 11.310551 4.258855 27 C 4.001117 4.543236 5.167536 11.524632 4.470236 28 C 4.963522 4.962368 6.510218 12.848986 5.124958 29 C 5.550960 5.068485 7.178684 13.908857 5.573372 30 C 5.280620 4.723217 6.658419 13.740176 5.399294 31 C 4.366859 4.258947 5.336347 12.503187 4.762357 32 H 2.094522 2.144691 6.882812 10.891497 1.077437 33 H 3.224368 2.146985 6.088968 12.467985 3.140519 34 H 3.497003 5.416917 1.961616 8.143544 4.744198 35 H 5.063498 5.866865 3.314898 10.914438 6.006027 36 H 7.350730 8.954437 3.340548 7.705667 8.581692 37 H 7.624119 9.511395 4.075861 5.620153 8.857273 38 H 8.840796 10.899100 5.825708 3.483120 10.017752 39 H 7.088874 9.347525 4.861811 3.484105 8.221148 40 H 5.505296 7.690936 2.492034 5.632029 6.768554 41 H 3.954706 4.918569 4.919568 10.749630 4.542495 42 H 6.462337 5.754322 8.247160 14.916719 6.339185 43 H 6.035879 5.192088 7.413527 14.629963 6.057807 44 H 3.283717 3.899774 3.763689 10.633908 4.107066 45 H 2.618272 4.195340 2.695638 8.931008 3.814368 46 H 5.622670 7.074589 2.924641 9.531918 6.711092 47 H 6.652022 7.841445 3.442824 10.486232 7.718290 48 H 5.880089 6.795568 4.132817 11.228139 6.761255 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439155 1.547846 0.000000 14 C 4.696057 2.528904 1.560223 0.000000 15 C 5.866764 3.896899 2.549976 1.529057 0.000000 16 C 5.365711 2.892095 2.503821 1.499644 2.477763 17 C 7.054220 4.644469 4.772248 3.903893 4.682973 18 C 6.703034 4.263510 4.238440 3.656523 4.326031 19 C 10.730398 8.836052 8.881292 8.881454 9.192091 20 C 7.544401 5.242697 5.249885 4.912726 5.438189 21 C 8.531198 6.309878 6.508862 6.131028 6.725168 22 C 9.485321 7.381073 7.567860 7.321308 7.829431 23 C 9.563988 7.548689 7.585130 7.508334 7.869290 24 C 8.698450 6.686939 6.541552 6.558259 6.808974 25 C 7.652655 5.486768 5.287360 5.200094 5.508780 26 C 3.289502 2.527679 1.516853 2.516187 3.004280 27 C 4.022385 3.635817 2.525820 3.555066 3.568029 28 C 4.602925 4.770995 3.793498 4.696202 4.572144 29 C 4.614739 5.106150 4.334252 5.072557 5.081153 30 C 3.982063 4.384030 3.832056 4.406773 4.702417 31 C 3.266276 3.081950 2.546909 3.134033 3.707944 32 H 3.123128 4.454047 5.119068 6.635901 7.563731 33 H 1.077244 2.824389 3.702166 4.709044 5.898009 34 H 4.704325 2.636356 1.919527 2.479704 3.009573 35 H 4.634536 2.753614 2.157487 1.089612 2.153875 36 H 7.918861 5.584674 5.821994 4.936901 5.688650 37 H 8.707330 6.489270 6.815398 6.306789 7.009202 38 H 10.311578 8.253800 8.534795 8.253650 8.805332 39 H 9.001925 7.131258 6.870219 7.025387 7.144737 40 H 7.110256 4.980150 4.552634 4.566417 4.737434 41 H 4.530822 3.894653 2.722372 3.780404 3.654383 42 H 5.438124 6.153153 5.413603 6.115847 6.037410 43 H 4.437530 5.042204 4.676268 5.095358 5.453642 44 H 2.639342 1.086296 2.183237 2.663898 4.134572 45 H 3.272499 1.087351 2.157227 2.846406 4.213048 46 H 6.183497 4.174980 2.772047 2.157853 1.088361 47 H 6.752562 4.686185 3.498522 2.163477 1.088354 48 H 5.818312 4.236231 2.805392 2.165446 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424016 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715938 6.598198 5.684343 0.000000 20 C 3.586473 2.530809 1.466033 4.218383 0.000000 21 C 4.714134 3.015067 2.496367 3.708436 1.398893 22 C 5.964669 4.392393 3.763910 2.446757 2.417182 23 C 6.305753 5.195477 4.257331 1.427018 2.791367 24 C 5.521169 4.938334 3.753445 2.446555 2.417678 25 C 4.140534 3.761282 2.479083 3.709155 1.398279 26 C 3.835223 6.192004 5.722825 10.258406 6.734902 27 C 4.828149 7.187968 6.530387 10.534589 7.363228 28 C 6.071598 8.466948 7.874987 11.877480 8.739425 29 C 6.522903 8.911619 8.507893 12.899057 9.517988 30 C 5.829128 8.135016 7.910535 12.682450 9.047152 31 C 4.500062 6.781960 6.560208 11.426560 7.714737 32 H 7.059064 8.500977 7.732340 10.104218 8.038226 33 H 5.474208 7.182821 7.017742 11.440576 8.010886 34 H 2.470603 4.214437 3.203796 7.088410 3.802993 35 H 2.117625 4.259869 4.326763 9.774131 5.691205 36 H 3.478434 1.076107 2.207416 6.598726 2.934283 37 H 4.825370 2.718531 2.721963 4.570573 2.155798 38 H 6.851481 5.050297 4.634634 2.667511 3.396655 39 H 6.157527 5.876030 4.619402 2.667716 3.397220 40 H 3.756286 4.032594 2.677008 4.580309 2.144385 41 H 4.848019 7.102745 6.268846 9.801692 6.920709 42 H 7.580099 9.971381 9.579903 13.921382 10.586444 43 H 6.474544 8.684542 8.601582 13.555204 9.809012 44 H 3.044657 4.662562 4.599641 9.535556 5.744083 45 H 2.631672 3.929729 3.455131 7.854440 4.314511 46 H 2.745163 4.782469 4.140526 8.473107 5.014427 47 H 2.699104 4.526550 4.395805 9.382127 5.560839 48 H 3.427872 5.713641 5.374992 10.150544 6.475065 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782773 2.421630 1.397490 0.000000 25 C 2.409157 2.782541 2.404172 1.382320 0.000000 26 C 8.015542 9.053917 8.999725 7.885269 6.674654 27 C 8.706724 9.619094 9.369602 8.139335 7.047030 28 C 10.083709 11.000581 10.733158 9.484548 8.413121 29 C 10.820411 11.834040 11.694409 10.505358 9.356634 30 C 10.279590 11.387076 11.407795 10.316716 9.085856 31 C 8.923592 10.050463 10.126595 9.085154 7.826156 32 H 8.965230 9.528915 9.243442 8.345631 7.704838 33 H 8.978243 10.028603 10.214875 9.380584 8.252822 34 H 5.149389 6.027750 5.844301 4.703590 3.518149 35 H 6.802448 8.064189 8.377854 7.511516 6.139682 36 H 2.909877 4.235163 5.267305 5.289000 4.294258 37 H 1.080596 2.125995 3.378671 3.863241 3.393426 38 H 2.140089 1.080150 2.152042 3.399720 3.862674 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862159 3.383976 2.136478 1.079651 41 H 8.286541 9.087246 8.705615 7.418929 6.424052 42 H 11.894975 12.899943 12.734549 11.526089 10.397077 43 H 10.990428 12.148127 12.253618 11.212503 9.951807 44 H 6.707919 7.877698 8.206762 7.445714 6.197878 45 H 5.310331 6.355911 6.568196 5.796860 4.631079 46 H 6.362802 7.338507 7.212617 6.061653 4.841950 47 H 6.749265 7.894678 8.044656 7.084968 5.784396 48 H 7.780734 8.868348 8.852742 7.736688 6.467147 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783549 2.376701 1.387990 0.000000 31 C 1.390002 2.373276 2.711019 2.385951 1.380404 32 H 5.139063 5.138104 5.713547 6.260438 6.255974 33 H 3.393412 4.306784 4.736362 4.447818 3.557525 34 H 3.181755 3.591551 4.973206 5.854978 5.614919 35 H 2.709642 3.938201 4.876656 4.949767 4.038842 36 H 7.234988 8.256646 9.528892 9.938480 9.113444 37 H 8.326165 9.154236 10.513587 11.135666 10.472641 38 H 10.034508 10.646514 12.028909 12.830304 12.335199 39 H 8.101339 8.173149 9.470053 10.585006 10.536407 40 H 5.845911 6.098003 7.446203 8.444995 8.270428 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140641 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898792 4.197539 5.176100 5.236874 4.263333 45 H 3.443767 4.433342 5.668867 6.124767 5.451779 46 H 3.360046 3.611778 4.716675 5.485283 5.324357 47 H 3.995972 4.611117 5.522662 5.913014 5.448149 48 H 2.664148 3.038909 3.795327 4.214933 3.949901 31 32 33 34 35 31 C 0.000000 32 H 5.718203 0.000000 33 H 2.931688 4.152732 0.000000 34 H 4.416221 5.387791 5.245899 0.000000 35 H 2.804193 7.004734 4.399331 3.488919 0.000000 36 H 7.763588 9.348347 8.016950 5.250800 5.199754 37 H 9.098559 9.413880 9.050726 5.696898 6.828772 38 H 10.984041 10.350097 10.832949 7.057734 8.936613 39 H 9.377596 8.350098 9.753116 4.964134 8.038105 40 H 7.067485 7.169825 7.724929 2.691374 5.585033 41 H 3.358315 5.064852 5.006024 3.154307 4.414031 42 H 3.376734 6.944087 5.221581 6.904315 5.947110 43 H 2.129375 6.934741 3.784762 6.532455 4.530394 44 H 2.971865 5.153340 2.541467 3.533689 2.451239 45 H 4.131009 4.682103 3.705335 2.395326 3.255520 46 H 4.353271 7.438476 6.391697 2.553094 3.054028 47 H 4.500954 8.579778 6.691598 3.837536 2.508617 48 H 3.199578 7.595517 5.774685 3.652748 2.478192 36 37 38 39 40 36 H 0.000000 37 H 2.263721 0.000000 38 H 4.686259 2.449372 0.000000 39 H 6.303966 4.943486 4.291451 0.000000 40 H 4.768669 4.285771 4.942301 2.466039 0.000000 41 H 8.175998 8.844835 10.138365 7.348767 5.423033 42 H 10.993684 12.213674 13.900980 11.567026 9.466513 43 H 9.610208 11.098909 13.062570 11.485952 9.182625 44 H 5.522586 6.719286 8.685084 7.983388 5.777454 45 H 4.826363 5.502820 7.206439 6.318757 4.272523 46 H 5.800089 6.802265 8.358598 6.287204 3.970673 47 H 5.429726 6.936753 8.818396 7.499532 5.132830 48 H 6.718232 8.072462 9.857062 7.990452 5.625030 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517424 0.000000 44 H 4.657497 6.246339 4.715458 0.000000 45 H 4.478294 7.181651 6.118512 1.767101 0.000000 46 H 3.371598 6.436955 6.187933 4.651614 4.331813 47 H 4.720300 6.816463 6.074745 4.766782 4.906343 48 H 3.315862 5.104035 4.705314 4.427655 4.776913 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389120 0.0704130 0.0657430 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6405280915 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6006762546 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= 0.000001 0.000024 -0.000029 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1665. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2237 256. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1665. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3052 759. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000023 0.000005616 0.000002206 2 9 0.000002862 0.000004323 0.000002000 3 9 -0.000002714 -0.000002406 -0.000001259 4 8 -0.000000811 -0.000001248 -0.000000712 5 7 0.000005103 -0.000001012 0.000000073 6 7 0.000004843 -0.000003819 -0.000000800 7 7 0.000007196 -0.000002976 -0.000000160 8 7 -0.000001463 0.000001196 0.000000394 9 7 -0.000003664 -0.000007415 -0.000003321 10 6 0.000006010 -0.000004923 -0.000001029 11 6 0.000006187 -0.000000943 0.000000233 12 6 0.000003028 0.000000496 0.000000622 13 6 0.000000015 0.000000586 0.000000348 14 6 -0.000000981 0.000003284 0.000001059 15 6 -0.000004069 0.000003417 0.000000831 16 6 -0.000000883 0.000003117 0.000001285 17 6 -0.000000270 0.000003961 0.000001439 18 6 -0.000000963 0.000001735 0.000000510 19 6 -0.000003091 -0.000005896 -0.000002587 20 6 -0.000001634 -0.000000277 -0.000000329 21 6 -0.000000928 0.000000001 -0.000000241 22 6 -0.000001532 -0.000001876 -0.000000878 23 6 -0.000002607 -0.000004019 -0.000001900 24 6 -0.000003387 -0.000004153 -0.000002102 25 6 -0.000003008 -0.000002283 -0.000001262 26 6 0.000000345 0.000000731 0.000000434 27 6 -0.000001069 -0.000000945 -0.000000611 28 6 -0.000001474 -0.000000662 -0.000000343 29 6 0.000000078 0.000000957 0.000000359 30 6 0.000001387 0.000002787 0.000001121 31 6 0.000001144 0.000002866 0.000001127 32 1 0.000006570 -0.000006670 -0.000001775 33 1 0.000006845 0.000000961 0.000001220 34 1 -0.000001429 -0.000001262 -0.000000534 35 1 -0.000000144 0.000004752 0.000001774 36 1 0.000000099 0.000004856 0.000001872 37 1 0.000000169 0.000001465 0.000000618 38 1 -0.000000814 -0.000001740 -0.000000700 39 1 -0.000004394 -0.000005789 -0.000002778 40 1 -0.000003458 -0.000002493 -0.000001374 41 1 -0.000002336 -0.000002217 -0.000001162 42 1 -0.000000191 0.000001067 0.000000406 43 1 0.000002426 0.000004139 0.000001913 44 1 0.000003958 0.000002368 0.000001389 45 1 0.000003162 0.000000063 0.000000437 46 1 -0.000004973 0.000001756 0.000000082 47 1 -0.000004954 0.000005031 0.000001330 48 1 -0.000004210 0.000003490 0.000000774 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007415 RMS 0.000002782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000422 RMS 0.000000084 Search for a local minimum. Step number 37 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 37 DE= 7.50D-11 DEPred=-5.29D-11 R=-1.42D+00 Trust test=-1.42D+00 RLast= 1.80D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00158 0.00241 0.00329 0.00355 0.00687 Eigenvalues --- 0.00851 0.01135 0.01358 0.01685 0.01779 Eigenvalues --- 0.01833 0.01893 0.01948 0.02114 0.02123 Eigenvalues --- 0.02184 0.02193 0.02229 0.02239 0.02244 Eigenvalues --- 0.02248 0.02256 0.02269 0.02276 0.02282 Eigenvalues --- 0.02297 0.02309 0.02315 0.02322 0.02564 Eigenvalues --- 0.02589 0.02661 0.03168 0.03850 0.04698 Eigenvalues --- 0.04838 0.04965 0.05399 0.05455 0.05612 Eigenvalues --- 0.05697 0.05971 0.05985 0.06581 0.06974 Eigenvalues --- 0.07562 0.08332 0.08550 0.09615 0.12749 Eigenvalues --- 0.15557 0.15597 0.15735 0.15896 0.15982 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16015 Eigenvalues --- 0.16056 0.16073 0.16138 0.16400 0.17025 Eigenvalues --- 0.19116 0.19415 0.20542 0.22052 0.22248 Eigenvalues --- 0.22805 0.22949 0.23071 0.23628 0.24006 Eigenvalues --- 0.24175 0.24604 0.24941 0.24997 0.25106 Eigenvalues --- 0.25156 0.25684 0.25829 0.26201 0.26372 Eigenvalues --- 0.29501 0.30034 0.30496 0.31284 0.32675 Eigenvalues --- 0.33703 0.34311 0.34780 0.34958 0.35012 Eigenvalues --- 0.35084 0.35194 0.35359 0.35844 0.35950 Eigenvalues --- 0.35975 0.35993 0.36031 0.36083 0.36206 Eigenvalues --- 0.36401 0.36484 0.36603 0.37036 0.38500 Eigenvalues --- 0.39079 0.40136 0.41355 0.42282 0.42913 Eigenvalues --- 0.43259 0.43935 0.46115 0.46323 0.46867 Eigenvalues --- 0.47239 0.47605 0.47647 0.47983 0.48408 Eigenvalues --- 0.48853 0.49387 0.50247 0.52509 0.52726 Eigenvalues --- 0.53507 0.54042 0.54526 0.55862 0.60185 Eigenvalues --- 0.63801 0.67319 1.28751 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-1.38431465D-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: 0.50904 0.49096 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003433 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27145 0.00000 0.00000 -0.00000 0.00000 3.27145 R2 3.23498 -0.00000 -0.00000 -0.00000 -0.00000 3.23498 R3 2.56207 0.00000 -0.00000 -0.00000 -0.00000 2.56207 R4 2.53989 0.00000 0.00000 0.00000 0.00000 2.53989 R5 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R6 1.83791 0.00000 0.00000 0.00000 0.00000 1.83792 R7 2.54863 0.00000 0.00000 -0.00000 0.00000 2.54863 R8 2.53712 0.00000 0.00000 -0.00000 -0.00000 2.53712 R9 2.72579 0.00000 0.00000 -0.00000 0.00000 2.72579 R10 2.49241 -0.00000 -0.00000 0.00000 0.00000 2.49241 R11 2.56234 0.00000 -0.00000 -0.00000 -0.00000 2.56234 R12 2.49187 -0.00000 0.00000 0.00000 0.00000 2.49187 R13 2.45953 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-3.13370 -0.00000 -0.00000 -0.00000 -0.00000 -3.13370 D99 3.14001 0.00000 0.00000 0.00000 0.00000 3.14001 D100 0.00536 -0.00000 0.00000 0.00000 0.00000 0.00536 D101 3.13376 -0.00000 0.00000 -0.00000 0.00000 3.13376 D102 -0.00917 0.00000 0.00000 -0.00000 0.00000 -0.00917 D103 -0.00150 -0.00000 0.00000 0.00000 0.00000 -0.00150 D104 3.13875 0.00000 0.00000 0.00000 0.00000 3.13876 D105 0.02865 0.00000 -0.00000 0.00000 -0.00000 0.02865 D106 -3.13394 -0.00000 -0.00000 0.00000 -0.00000 -3.13394 D107 -3.11940 0.00000 -0.00000 0.00000 -0.00000 -3.11940 D108 0.00120 -0.00000 -0.00000 -0.00000 -0.00000 0.00120 D109 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D110 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D111 0.00109 -0.00000 0.00000 -0.00000 0.00000 0.00109 D112 -3.14153 -0.00000 -0.00000 -0.00000 -0.00000 -3.14153 D113 -3.13827 -0.00000 -0.00000 -0.00000 -0.00000 -3.13827 D114 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D115 0.00435 -0.00000 -0.00000 -0.00000 -0.00000 0.00435 D116 -3.14157 -0.00000 0.00000 -0.00000 0.00000 -3.14157 D117 -0.00453 -0.00000 0.00000 0.00000 0.00000 -0.00453 D118 3.13423 -0.00000 0.00000 0.00000 0.00000 3.13423 D119 3.14144 -0.00000 -0.00000 -0.00000 -0.00000 3.14144 D120 -0.00298 -0.00000 -0.00000 0.00000 0.00000 -0.00298 D121 3.12265 -0.00000 0.00000 -0.00000 0.00000 3.12265 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 -0.00000 0.00000 -0.01617 D124 -3.13695 0.00000 -0.00000 0.00000 0.00000 -3.13695 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=-5.012514D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902561 8.103162 6.706897 2 9 0 -1.698141 11.030766 3.033311 3 9 0 2.321059 9.169920 -0.074331 4 8 0 1.177345 8.315349 4.492191 5 7 0 1.079665 11.286622 4.980821 6 7 0 2.365383 11.070322 5.325887 7 7 0 2.158758 13.024922 4.211952 8 7 0 -0.480472 7.326287 6.511769 9 7 0 3.576954 4.014945 12.028664 10 6 0 2.968338 12.140031 4.844491 11 6 0 0.977429 12.448238 4.315441 12 6 0 0.046906 10.313785 5.240812 13 6 0 0.063490 9.133610 4.239442 14 6 0 -1.258090 8.319202 4.395838 15 6 0 -1.262398 7.089515 3.487065 16 6 0 -1.427847 7.895336 5.824283 17 6 0 -2.170510 7.374874 8.072265 18 6 0 -0.877183 7.027859 7.795472 19 6 0 2.820678 4.525118 11.313125 20 6 0 0.069114 6.385340 8.712503 21 6 0 -0.209284 6.270929 10.078631 22 6 0 0.686433 5.660007 10.934119 23 6 0 1.889786 5.153200 10.432594 24 6 0 2.181276 5.264692 9.070397 25 6 0 1.275636 5.875355 8.223215 26 6 0 0.192689 9.629689 2.811837 27 6 0 1.221296 9.171734 1.994939 28 6 0 1.317614 9.628086 0.693559 29 6 0 0.423887 10.533468 0.153338 30 6 0 -0.604500 11.000351 0.960156 31 6 0 -0.698086 10.542383 2.259010 32 1 0 4.029003 12.289404 4.960882 33 1 0 0.037746 12.824081 3.946398 34 1 0 0.992101 7.854249 5.328247 35 1 0 -2.085126 8.974987 4.125261 36 1 0 -2.727343 7.232234 8.981989 37 1 0 -1.127417 6.672872 10.482562 38 1 0 0.464622 5.578231 11.988082 39 1 0 3.110524 4.872026 8.683989 40 1 0 1.494776 5.956449 7.169153 41 1 0 1.937715 8.464932 2.381632 42 1 0 0.534351 10.864927 -0.868192 43 1 0 -1.329101 11.713526 0.596338 44 1 0 -0.907565 10.831506 5.209355 45 1 0 0.199083 9.920996 6.243255 46 1 0 -0.411927 6.452175 3.721638 47 1 0 -2.177887 6.517982 3.627584 48 1 0 -1.197577 7.387339 2.442091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849406 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647104 4.215477 4.784506 0.000000 5 N 5.382553 3.402126 5.619256 3.012767 0.000000 6 N 6.201812 4.665801 5.725019 3.113898 1.348676 7 N 7.487684 4.499058 5.767114 4.818899 2.185701 8 N 2.551103 5.225472 7.390823 2.793795 4.523503 9 N 9.328389 12.568403 13.214898 9.002779 10.430045 10 C 7.364260 5.127072 5.782330 4.237920 2.077012 11 C 6.297068 3.288124 5.641171 4.141495 1.342585 12 C 3.966814 2.903844 5.893297 2.414969 1.442428 13 C 3.993446 2.856099 4.868940 1.405029 2.493534 14 C 2.844636 3.066383 5.789339 2.437343 3.822680 15 C 3.752990 3.991143 5.463771 2.909517 5.033117 16 C 1.731179 4.206366 7.104401 2.955994 4.301147 17 C 1.711879 6.243376 9.474355 4.990947 5.951675 18 C 2.538391 6.274984 8.760763 4.097606 5.467045 19 C 8.171609 11.458556 12.308450 7.974430 9.425876 20 C 3.975452 7.546947 9.488603 4.771178 6.242534 21 C 4.688221 8.631877 10.857690 6.108249 7.266790 22 C 6.059644 9.846523 11.669510 6.985003 8.200926 23 C 6.749051 10.107839 11.256799 6.767211 8.246029 24 C 6.283983 9.205645 9.944667 5.592348 7.362189 25 C 4.971888 7.896628 8.988679 4.459122 6.311366 26 C 5.204070 2.363748 3.615427 2.349602 2.869955 27 C 6.352212 3.613493 2.343365 2.640378 3.661735 28 C 7.503033 4.066538 1.344051 4.021512 4.603040 29 C 7.740852 3.611724 2.347415 4.930862 4.929693 30 C 6.833727 2.344130 3.602713 4.781159 4.368536 31 C 5.531112 1.355791 4.055043 3.669335 3.335047 32 H 8.283705 6.172510 6.164546 4.913730 3.115215 33 H 6.209093 2.657633 5.893443 4.682440 2.125889 34 H 4.138965 4.753356 5.717077 0.972583 3.451022 35 H 2.844841 2.359734 6.090077 3.348653 4.011426 36 H 2.442388 7.132663 10.547887 6.047976 6.851330 37 H 4.410500 8.649180 11.383111 6.625270 7.511794 38 H 6.753081 10.704934 12.721965 8.011752 9.059013 39 H 7.106780 9.642796 9.787917 5.758891 7.680162 40 H 4.915143 7.283448 7.967258 3.582080 5.776838 41 H 6.501313 4.497515 2.583741 2.248332 3.931153 42 H 8.764798 4.498138 2.587584 5.970553 5.889494 43 H 7.269762 2.557575 4.499266 5.745220 5.020766 44 H 3.696823 2.323765 6.411102 3.345478 2.051449 45 H 3.624870 3.890346 6.706623 2.569304 2.057693 46 H 4.223836 4.805377 5.409689 2.567285 5.213662 47 H 3.538378 4.576958 6.401364 3.903288 5.931511 48 H 4.648435 3.724872 4.678758 3.271752 5.180288 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850052 6.687984 0.000000 9 N 9.806808 12.012159 7.606828 0.000000 10 C 1.318929 1.355934 6.151929 10.862770 0.000000 11 C 2.201379 1.318640 5.760530 11.720570 2.082932 12 C 2.440271 3.587302 3.289164 9.910175 3.467998 13 C 3.198426 4.419639 2.953943 9.960780 4.224073 14 C 4.643621 5.818287 2.463277 10.008212 5.715131 15 C 5.691123 6.889036 3.133098 10.287431 6.726771 16 C 4.971673 6.463435 1.301527 8.865653 6.189012 17 C 6.463223 8.097383 2.300812 7.744389 7.715763 18 C 5.740609 7.617304 1.376348 6.843749 7.044900 19 C 8.882230 11.095560 6.465072 1.159408 9.992593 20 C 6.220215 8.288885 2.455740 5.377791 7.515549 21 C 7.228532 9.254295 3.729589 4.819511 8.481737 22 C 7.971365 10.079546 4.867786 3.501339 9.180488 23 C 7.830517 10.036571 5.070829 2.586426 9.011436 24 C 6.910904 9.155663 4.228670 3.501590 8.108516 25 C 6.047293 8.245389 2.849240 4.820646 7.316228 26 C 3.621667 4.165736 4.410022 11.310548 4.258841 27 C 4.001098 4.543241 5.167537 11.524636 4.470223 28 C 4.963500 4.962369 6.510219 12.848992 5.124939 29 C 5.550935 5.068478 7.178685 13.908859 5.573347 30 C 5.280597 4.723204 6.658418 13.740172 5.399269 31 C 4.366840 4.258936 5.336345 12.503181 4.762337 32 H 2.094521 2.144691 6.882815 10.891491 1.077437 33 H 3.224369 2.146985 6.088958 12.467955 3.140519 34 H 3.497004 5.416923 1.961616 8.143544 4.744203 35 H 5.063494 5.866859 3.314897 10.914437 6.006022 36 H 7.350773 8.954466 3.340548 7.705670 8.581733 37 H 7.624206 9.511468 4.075866 5.620153 8.857363 38 H 8.840860 10.899151 5.825711 3.483120 10.017819 39 H 7.088791 9.347443 4.861809 3.484106 8.221062 40 H 5.505206 7.690853 2.492031 5.632029 6.768466 41 H 3.954692 4.918581 4.919570 10.749638 4.542490 42 H 6.462312 5.754314 8.247161 14.916722 6.339159 43 H 6.035856 5.192069 7.413526 14.629956 6.057780 44 H 3.283718 3.899772 3.763674 10.633879 4.107066 45 H 2.618276 4.195339 2.695628 8.930981 3.814371 46 H 5.622664 7.074591 2.924654 9.531943 6.711088 47 H 6.652018 7.841444 3.442833 10.486255 7.718286 48 H 5.880079 6.795567 4.132825 11.228160 6.761247 11 12 13 14 15 11 C 0.000000 12 C 2.505608 0.000000 13 C 3.439160 1.547847 0.000000 14 C 4.696056 2.528904 1.560222 0.000000 15 C 5.866766 3.896899 2.549975 1.529057 0.000000 16 C 5.365713 2.892098 2.503823 1.499645 2.477762 17 C 7.054237 4.644486 4.772257 3.903893 4.682964 18 C 6.703037 4.263513 4.238443 3.656524 4.326033 19 C 10.730376 8.836032 8.881287 8.881457 9.192108 20 C 7.544396 5.242691 5.249885 4.912727 5.438197 21 C 8.531225 6.309898 6.508877 6.131032 6.725168 22 C 9.485339 7.381083 7.567871 7.321312 7.829435 23 C 9.563971 7.548672 7.585127 7.508337 7.869305 24 C 8.698401 6.686898 6.541534 6.558260 6.808999 25 C 7.652609 5.486727 5.287341 5.200094 5.508804 26 C 3.289508 2.527679 1.516853 2.516186 3.004279 27 C 4.022398 3.635817 2.525820 3.555065 3.568027 28 C 4.602936 4.770995 3.793498 4.696201 4.572142 29 C 4.614744 5.106150 4.334252 5.072557 5.081152 30 C 3.982062 4.384030 3.832056 4.406773 4.702418 31 C 3.266274 3.081949 2.546910 3.134034 3.707945 32 H 3.123128 4.454047 5.119063 6.635897 7.563723 33 H 1.077244 2.824390 3.702177 4.709047 5.898017 34 H 4.704330 2.636353 1.919526 2.479703 3.009574 35 H 4.634532 2.753615 2.157487 1.089612 2.153875 36 H 7.918882 5.584695 5.822003 4.936900 5.688639 37 H 8.707388 6.489316 6.815426 6.306796 7.009193 38 H 10.311614 8.253824 8.534813 8.253655 8.805331 39 H 9.001849 7.131197 6.870190 7.025386 7.144769 40 H 7.110179 4.980081 4.552597 4.566416 4.737470 41 H 4.530838 3.894654 2.722372 3.780401 3.654378 42 H 5.438129 6.153153 5.413603 6.115846 6.037409 43 H 4.437523 5.042203 4.676269 5.095359 5.453644 44 H 2.639339 1.086296 2.183238 2.663897 4.134571 45 H 3.272497 1.087351 2.157227 2.846410 4.213051 46 H 6.183501 4.174979 2.772046 2.157853 1.088361 47 H 6.752563 4.686185 3.498521 2.163478 1.088354 48 H 5.818315 4.236232 2.805392 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715939 6.598199 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714136 3.015064 2.496367 3.708436 1.398893 22 C 5.964671 4.392391 3.763910 2.446757 2.417182 23 C 6.305754 5.195478 4.257332 1.427018 2.791367 24 C 5.521169 4.938337 3.753446 2.446555 2.417678 25 C 4.140534 3.761285 2.479084 3.709155 1.398279 26 C 3.835224 6.192011 5.722828 10.258404 6.734904 27 C 4.828150 7.187972 6.530390 10.534593 7.363232 28 C 6.071598 8.466952 7.874991 11.877485 8.739429 29 C 6.522904 8.911623 8.507896 12.899059 9.517990 30 C 5.829129 8.135021 7.910537 12.682446 9.047152 31 C 4.500064 6.781966 6.560210 11.426555 7.714737 32 H 7.059073 8.501016 7.732362 10.104216 8.038243 33 H 5.474207 7.182829 7.017739 11.440549 8.010875 34 H 2.470605 4.214445 3.203801 7.088411 3.802997 35 H 2.117625 4.259869 4.326763 9.774130 5.691204 36 H 3.478434 1.076107 2.207416 6.598728 2.934284 37 H 4.825374 2.718525 2.721963 4.570573 2.155799 38 H 6.851484 5.050294 4.634634 2.667511 3.396655 39 H 6.157526 5.876034 4.619403 2.667716 3.397221 40 H 3.756286 4.032600 2.677010 4.580308 2.144386 41 H 4.848019 7.102749 6.268851 9.801700 6.920715 42 H 7.580100 9.971385 9.579906 13.921384 10.586447 43 H 6.474546 8.684547 8.601584 13.555198 9.809012 44 H 3.044655 4.662572 4.599636 9.535529 5.744069 45 H 2.631680 3.929756 3.455137 7.854415 4.314504 46 H 2.745163 4.782461 4.140531 8.473131 5.014439 47 H 2.699102 4.526534 4.395805 9.382148 5.560846 48 H 3.427872 5.713634 5.374994 10.150562 6.475073 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782773 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015557 9.053929 8.999724 7.885255 6.674639 27 C 8.706740 9.619109 9.369607 8.139327 7.047020 28 C 10.083725 11.000596 10.733164 9.484542 8.413114 29 C 10.820425 11.834053 11.694412 10.505349 9.356624 30 C 10.279602 11.387086 11.407793 10.316702 9.085842 31 C 8.923604 10.050472 10.126591 9.085138 7.826140 32 H 8.965293 9.528969 9.243446 8.345586 7.704796 33 H 8.978258 10.028609 10.214853 9.380536 8.252777 34 H 5.149406 6.027764 5.844302 4.703576 3.518133 35 H 6.802450 8.064191 8.377854 7.511514 6.139680 36 H 2.909872 4.235160 5.267307 5.289005 4.294264 37 H 1.080595 2.125994 3.378671 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399720 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136478 1.079651 41 H 8.286559 9.087263 8.705622 7.418924 6.424045 42 H 11.894989 12.899956 12.734552 11.526081 10.397068 43 H 10.990439 12.148135 12.253614 11.212488 9.951792 44 H 6.707929 7.877699 8.206739 7.445670 6.197834 45 H 5.310355 6.355922 6.568175 5.796809 4.631028 46 H 6.362804 7.338515 7.212638 6.061686 4.841982 47 H 6.749255 7.894676 8.044673 7.085002 5.784429 48 H 7.780735 8.868354 8.852758 7.736712 6.467169 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390002 2.373276 2.711019 2.385951 1.380404 32 H 5.139045 5.138084 5.713519 6.260404 6.255942 33 H 3.393431 4.306811 4.736392 4.447844 3.557543 34 H 3.181755 3.591551 4.973207 5.854978 5.614918 35 H 2.709642 3.938199 4.876654 4.949766 4.038842 36 H 7.234994 8.256651 9.528896 9.938484 9.113450 37 H 8.326191 9.154262 10.513612 11.135691 10.472666 38 H 10.034527 10.646536 12.028930 12.830323 12.335216 39 H 8.101314 8.173131 9.470038 10.584987 10.536383 40 H 5.845881 6.097979 7.446182 8.444973 8.270403 41 H 2.141694 1.078126 2.141738 3.396441 3.861580 42 H 3.896814 3.396515 2.140641 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898795 4.197543 5.176105 5.236879 4.263338 45 H 3.443767 4.433340 5.668865 6.124765 5.451778 46 H 3.360044 3.611774 4.716672 5.485281 5.324357 47 H 3.995972 4.611114 5.522660 5.913015 5.448151 48 H 2.664148 3.038907 3.795325 4.214934 3.949903 31 32 33 34 35 31 C 0.000000 32 H 5.718178 0.000000 33 H 2.931702 4.152732 0.000000 34 H 4.416221 5.387795 5.245906 0.000000 35 H 2.804194 7.004727 4.399331 3.488919 0.000000 36 H 7.763595 9.348395 8.016960 5.250809 5.199753 37 H 9.098584 9.413982 9.050769 5.696926 6.828778 38 H 10.984057 10.350179 10.832970 7.057754 8.936616 39 H 9.377569 8.350008 9.753046 4.964109 8.038101 40 H 7.067456 7.169735 7.724860 2.691332 5.585029 41 H 3.358316 5.064840 5.006052 3.154308 4.414029 42 H 3.376734 6.944050 5.221607 6.904315 5.947110 43 H 2.129375 6.934707 3.784773 6.532455 4.530395 44 H 2.971869 5.153340 2.541463 3.533684 2.451239 45 H 4.131009 4.682107 3.705332 2.395321 3.255525 46 H 4.353271 7.438470 6.391707 2.553096 3.054028 47 H 4.500956 8.579772 6.691604 3.837537 2.508617 48 H 3.199580 7.595504 5.774697 3.652751 2.478191 36 37 38 39 40 36 H 0.000000 37 H 2.263707 0.000000 38 H 4.686252 2.449371 0.000000 39 H 6.303973 4.943486 4.291451 0.000000 40 H 4.768678 4.285771 4.942301 2.466037 0.000000 41 H 8.176003 8.844861 10.138389 7.348752 5.423010 42 H 10.993688 12.213698 13.901000 11.567009 9.466493 43 H 9.610213 11.098932 13.062585 11.485926 9.182599 44 H 5.522600 6.719321 8.685098 7.983328 5.777390 45 H 4.826393 5.502875 7.206466 6.318684 4.272440 46 H 5.800080 6.802258 8.358600 6.287246 3.970720 47 H 5.429706 6.936728 8.818385 7.499580 5.132883 48 H 6.718222 8.072456 9.857064 7.990483 5.625062 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517424 0.000000 44 H 4.657500 6.246345 4.715462 0.000000 45 H 4.478292 7.181649 6.118512 1.767101 0.000000 46 H 3.371591 6.436954 6.187934 4.651612 4.331813 47 H 4.720296 6.816463 6.074749 4.766781 4.906346 48 H 3.315858 5.104035 4.705316 4.427656 4.776916 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389120 0.0704131 0.0657429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6404875999 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6006357616 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1665. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3087 783. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1665. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3007 1519. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000019 0.000005686 0.000002186 2 9 0.000002852 0.000004292 0.000002019 3 9 -0.000002725 -0.000002392 -0.000001244 4 8 -0.000001050 -0.000001345 -0.000000644 5 7 0.000004607 -0.000001355 0.000000118 6 7 0.000004681 -0.000003724 -0.000000831 7 7 0.000007442 -0.000003163 -0.000000221 8 7 -0.000001461 0.000001196 0.000000482 9 7 -0.000003590 -0.000007461 -0.000003267 10 6 0.000006126 -0.000004540 -0.000001114 11 6 0.000006465 -0.000000802 0.000000393 12 6 0.000003067 0.000000533 0.000000599 13 6 0.000000318 0.000000818 0.000000381 14 6 -0.000001112 0.000003151 0.000001034 15 6 -0.000004014 0.000003355 0.000000792 16 6 -0.000000878 0.000003125 0.000001137 17 6 -0.000000122 0.000003955 0.000001501 18 6 -0.000001078 0.000001706 0.000000452 19 6 -0.000003276 -0.000005821 -0.000002730 20 6 -0.000001665 -0.000000215 -0.000000343 21 6 -0.000000827 -0.000000051 -0.000000174 22 6 -0.000001357 -0.000001886 -0.000000893 23 6 -0.000002689 -0.000003969 -0.000001829 24 6 -0.000003444 -0.000004203 -0.000002042 25 6 -0.000002953 -0.000002342 -0.000001227 26 6 0.000000103 0.000000881 0.000000381 27 6 -0.000001205 -0.000000863 -0.000000528 28 6 -0.000001403 -0.000000659 -0.000000491 29 6 -0.000000046 0.000001010 0.000000430 30 6 0.000001420 0.000002706 0.000001197 31 6 0.000001458 0.000002628 0.000001117 32 1 0.000006516 -0.000006677 -0.000001754 33 1 0.000006796 0.000000881 0.000001180 34 1 -0.000001332 -0.000001171 -0.000000619 35 1 -0.000000139 0.000004758 0.000001801 36 1 0.000000113 0.000004824 0.000001858 37 1 0.000000145 0.000001556 0.000000622 38 1 -0.000000787 -0.000001706 -0.000000773 39 1 -0.000004420 -0.000005823 -0.000002782 40 1 -0.000003497 -0.000002522 -0.000001387 41 1 -0.000002268 -0.000002256 -0.000001131 42 1 -0.000000177 0.000001055 0.000000416 43 1 0.000002413 0.000004146 0.000001899 44 1 0.000004059 0.000002334 0.000001398 45 1 0.000003125 0.000000066 0.000000418 46 1 -0.000005023 0.000001768 0.000000065 47 1 -0.000004975 0.000005021 0.000001325 48 1 -0.000004212 0.000003497 0.000000820 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007461 RMS 0.000002782 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 0.000000027 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= -5.14D-11 DEPred=-5.01D-11 R= 1.03D+00 Trust test= 1.03D+00 RLast= 9.55D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00217 0.00236 0.00290 0.00344 0.00687 Eigenvalues --- 0.00847 0.01125 0.01346 0.01685 0.01771 Eigenvalues --- 0.01831 0.01885 0.01948 0.02113 0.02123 Eigenvalues --- 0.02184 0.02193 0.02229 0.02239 0.02243 Eigenvalues --- 0.02248 0.02256 0.02269 0.02274 0.02282 Eigenvalues --- 0.02298 0.02310 0.02315 0.02322 0.02565 Eigenvalues --- 0.02577 0.02657 0.03169 0.03812 0.04696 Eigenvalues --- 0.04828 0.04971 0.05397 0.05449 0.05612 Eigenvalues --- 0.05697 0.05965 0.05986 0.06560 0.06879 Eigenvalues --- 0.07542 0.08272 0.08510 0.09618 0.12738 Eigenvalues --- 0.15509 0.15566 0.15733 0.15896 0.15982 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16015 Eigenvalues --- 0.16049 0.16073 0.16140 0.16400 0.17034 Eigenvalues --- 0.19122 0.19397 0.20622 0.22054 0.22245 Eigenvalues --- 0.22765 0.22924 0.23072 0.23612 0.24014 Eigenvalues --- 0.24208 0.24610 0.24940 0.24994 0.25111 Eigenvalues --- 0.25159 0.25709 0.25810 0.26186 0.26353 Eigenvalues --- 0.29448 0.30039 0.30453 0.31274 0.32687 Eigenvalues --- 0.33683 0.34293 0.34754 0.34954 0.35012 Eigenvalues --- 0.35081 0.35168 0.35355 0.35841 0.35949 Eigenvalues --- 0.35975 0.35992 0.36030 0.36082 0.36195 Eigenvalues --- 0.36401 0.36484 0.36594 0.37064 0.38495 Eigenvalues --- 0.39116 0.40144 0.41317 0.42292 0.42915 Eigenvalues --- 0.43219 0.43930 0.46109 0.46323 0.46874 Eigenvalues --- 0.47234 0.47594 0.47656 0.47982 0.48381 Eigenvalues --- 0.48858 0.49372 0.50239 0.52479 0.52732 Eigenvalues --- 0.53468 0.54014 0.54534 0.55870 0.60157 Eigenvalues --- 0.63763 0.67416 1.28698 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-6.87010154D-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= 2.16863118D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001355 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27145 0.00000 0.00000 0.00000 0.00000 3.27146 R2 3.23498 0.00000 0.00000 0.00000 0.00000 3.23498 R3 2.56207 0.00000 0.00000 0.00000 0.00000 2.56207 R4 2.53989 -0.00000 0.00000 -0.00000 -0.00000 2.53989 R5 2.65512 0.00000 0.00000 -0.00000 -0.00000 2.65512 R6 1.83792 -0.00000 0.00000 0.00000 0.00000 1.83792 R7 2.54863 0.00000 0.00000 0.00000 0.00000 2.54863 R8 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R9 2.72579 0.00000 0.00000 0.00000 0.00000 2.72579 R10 2.49241 0.00000 0.00000 0.00000 0.00000 2.49241 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49187 -0.00000 0.00000 -0.00000 -0.00000 2.49187 R13 2.45953 0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19096 0.00000 0.00000 0.00000 0.00000 2.19096 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92501 -0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05480 0.00000 0.00000 0.00000 0.00000 2.05480 R21 2.94839 0.00000 0.00000 0.00000 0.00000 2.94839 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05907 0.00000 0.00000 0.00000 0.00000 2.05907 R26 2.05670 -0.00000 0.00000 -0.00000 -0.00000 2.05670 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58397 -0.00000 0.00000 -0.00000 -0.00000 2.58397 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69667 -0.00000 0.00000 -0.00000 -0.00000 2.69667 R33 2.64352 -0.00000 0.00000 -0.00000 -0.00000 2.64352 R34 2.64236 -0.00000 0.00000 -0.00000 -0.00000 2.64236 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64087 -0.00000 0.00000 0.00000 0.00000 2.64087 R40 2.61221 -0.00000 0.00000 -0.00000 -0.00000 2.61221 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62874 0.00000 0.00000 0.00000 0.00000 2.62874 R44 2.62672 0.00000 0.00000 0.00000 0.00000 2.62672 R45 2.61242 0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 -0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85433 -0.00000 0.00000 0.00000 0.00000 1.85433 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12737 0.00000 0.00000 0.00000 0.00000 2.12737 A5 2.23743 0.00000 0.00000 0.00000 0.00000 2.23743 A6 1.78478 -0.00000 0.00000 0.00000 0.00000 1.78478 A7 1.78531 0.00000 0.00000 -0.00000 -0.00000 1.78531 A8 1.95806 -0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01154 0.00000 0.00000 0.00000 0.00000 2.01154 A10 2.12122 -0.00000 0.00000 -0.00000 -0.00000 2.12122 A11 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13894 -0.00000 0.00000 -0.00000 -0.00000 2.13894 A14 2.21680 0.00000 0.00000 0.00000 0.00000 2.21680 A15 1.97138 0.00000 0.00000 0.00000 0.00000 1.97138 A16 1.87805 -0.00000 0.00000 0.00000 0.00000 1.87805 A17 1.88557 -0.00000 0.00000 -0.00000 -0.00000 1.88557 A18 1.93271 0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.89600 -0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89845 0.00000 0.00000 0.00000 0.00000 1.89846 A21 1.91363 0.00000 0.00000 0.00000 0.00000 1.91363 A22 1.92782 0.00000 0.00000 0.00000 0.00000 1.92782 A23 1.86737 -0.00000 0.00000 0.00000 0.00000 1.86737 A24 1.90082 -0.00000 0.00000 -0.00000 -0.00000 1.90082 A25 1.93953 0.00000 0.00000 0.00000 0.00000 1.93953 A26 1.91474 0.00000 0.00000 0.00000 0.00000 1.91474 A27 1.94185 0.00000 0.00000 0.00000 0.00000 1.94185 A28 1.91654 -0.00000 0.00000 -0.00000 -0.00000 1.91654 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87955 A30 1.91611 0.00000 0.00000 0.00000 0.00000 1.91611 A31 1.91165 0.00000 0.00000 0.00000 0.00000 1.91165 A32 1.89729 -0.00000 0.00000 0.00000 0.00000 1.89729 A33 1.91840 -0.00000 0.00000 0.00000 0.00000 1.91840 A34 1.92619 -0.00000 0.00000 -0.00000 -0.00000 1.92619 A35 1.92875 -0.00000 0.00000 -0.00000 -0.00000 1.92875 A36 1.89860 0.00000 0.00000 -0.00000 -0.00000 1.89860 A37 1.89715 0.00000 0.00000 0.00000 0.00000 1.89715 A38 1.89412 0.00000 0.00000 0.00000 0.00000 1.89412 A39 1.98586 0.00000 0.00000 0.00000 0.00000 1.98586 A40 2.15092 -0.00000 0.00000 0.00000 0.00000 2.15092 A41 2.14637 0.00000 0.00000 -0.00000 -0.00000 2.14637 A42 1.92942 0.00000 0.00000 -0.00000 -0.00000 1.92942 A43 2.10526 -0.00000 0.00000 0.00000 0.00000 2.10526 A44 2.24838 -0.00000 0.00000 -0.00000 -0.00000 2.24838 A45 1.98930 0.00000 0.00000 0.00000 0.00000 1.98931 A46 2.08563 0.00000 0.00000 -0.00000 -0.00000 2.08563 A47 2.20822 -0.00000 0.00000 -0.00000 -0.00000 2.20822 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.09200 0.00000 0.00000 -0.00000 -0.00000 2.09200 A50 2.07558 -0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09869 -0.00000 0.00000 -0.00000 -0.00000 2.09869 A53 2.07607 -0.00000 0.00000 0.00000 0.00000 2.07607 A54 2.08995 -0.00000 0.00000 -0.00000 -0.00000 2.08995 A55 2.09985 0.00000 0.00000 0.00000 0.00000 2.09985 A56 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A57 2.09376 0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09498 -0.00000 0.00000 -0.00000 -0.00000 2.09498 A59 2.09444 0.00000 0.00000 0.00000 0.00000 2.09444 A60 2.08976 -0.00000 0.00000 -0.00000 -0.00000 2.08976 A61 2.09333 -0.00000 0.00000 -0.00000 -0.00000 2.09333 A62 2.10009 0.00000 0.00000 0.00000 0.00000 2.10009 A63 2.10828 0.00000 0.00000 -0.00000 -0.00000 2.10828 A64 2.08217 0.00000 0.00000 -0.00000 -0.00000 2.08216 A65 2.09272 -0.00000 0.00000 0.00000 0.00000 2.09272 A66 2.10367 -0.00000 0.00000 -0.00000 -0.00000 2.10367 A67 2.13468 0.00000 0.00000 0.00000 0.00000 2.13468 A68 2.04482 -0.00000 0.00000 -0.00000 -0.00000 2.04482 A69 2.08939 -0.00000 0.00000 -0.00000 -0.00000 2.08939 A70 2.09042 0.00000 0.00000 -0.00000 -0.00000 2.09042 A71 2.10338 0.00000 0.00000 0.00000 0.00000 2.10338 A72 2.06839 -0.00000 0.00000 -0.00000 -0.00000 2.06839 A73 2.07459 0.00000 0.00000 -0.00000 -0.00000 2.07459 A74 2.14020 0.00000 0.00000 0.00000 0.00000 2.14020 A75 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 A76 2.09992 -0.00000 0.00000 -0.00000 -0.00000 2.09992 A77 2.12063 -0.00000 0.00000 0.00000 0.00000 2.12063 A78 2.07782 0.00000 0.00000 0.00000 0.00000 2.07782 A79 2.12174 -0.00000 0.00000 0.00000 0.00000 2.12174 A80 2.08362 -0.00000 0.00000 -0.00000 -0.00000 2.08362 A81 2.07383 0.00000 0.00000 0.00000 0.00000 2.07383 A82 2.05767 -0.00000 0.00000 -0.00000 -0.00000 2.05767 A83 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 A85 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D1 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D2 3.13292 0.00000 0.00000 0.00000 0.00000 3.13293 D3 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D4 -3.12095 -0.00000 0.00000 0.00000 0.00000 -3.12094 D5 1.24345 -0.00000 0.00000 0.00000 0.00000 1.24345 D6 -0.85139 0.00000 0.00000 0.00000 0.00000 -0.85139 D7 -2.93463 0.00000 0.00000 0.00000 0.00000 -2.93463 D8 0.00645 0.00000 0.00000 -0.00000 -0.00000 0.00645 D9 3.07608 0.00000 0.00000 0.00000 0.00000 3.07608 D10 -0.00818 0.00000 0.00000 0.00000 0.00000 -0.00818 D11 -3.13728 0.00000 0.00000 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-0.00298 D121 3.12265 -0.00000 0.00000 -0.00000 -0.00000 3.12265 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.297581D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902557 8.103169 6.706899 2 9 0 -1.698144 11.030761 3.033307 3 9 0 2.321067 9.169927 -0.074327 4 8 0 1.177347 8.315352 4.492193 5 7 0 1.079658 11.286625 4.980822 6 7 0 2.365377 11.070330 5.325891 7 7 0 2.158747 13.024928 4.211955 8 7 0 -0.480471 7.326283 6.511767 9 7 0 3.576950 4.014933 12.028660 10 6 0 2.968328 12.140041 4.844497 11 6 0 0.977420 12.448241 4.315442 12 6 0 0.046901 10.313785 5.240812 13 6 0 0.063490 9.133611 4.239443 14 6 0 -1.258088 8.319199 4.395837 15 6 0 -1.262391 7.089511 3.487065 16 6 0 -1.427845 7.895334 5.824282 17 6 0 -2.170505 7.374882 8.072267 18 6 0 -0.877180 7.027860 7.795472 19 6 0 2.820675 4.525109 11.313121 20 6 0 0.069115 6.385340 8.712502 21 6 0 -0.209272 6.270949 10.078634 22 6 0 0.686443 5.660025 10.934121 23 6 0 1.889785 5.153194 10.432592 24 6 0 2.181264 5.264665 9.070390 25 6 0 1.275625 5.875332 8.223210 26 6 0 0.192690 9.629689 2.811837 27 6 0 1.221300 9.171737 1.994941 28 6 0 1.317619 9.628089 0.693561 29 6 0 0.423890 10.533469 0.153338 30 6 0 -0.604500 11.000349 0.960155 31 6 0 -0.698086 10.542380 2.259009 32 1 0 4.028993 12.289417 4.960890 33 1 0 0.037737 12.824080 3.946396 34 1 0 0.992103 7.854251 5.328248 35 1 0 -2.085125 8.974981 4.125258 36 1 0 -2.727337 7.232246 8.981992 37 1 0 -1.127395 6.672911 10.482568 38 1 0 0.464641 5.578265 11.988087 39 1 0 3.110503 4.871981 8.683979 40 1 0 1.494757 5.956410 7.169145 41 1 0 1.937721 8.464938 2.381635 42 1 0 0.534355 10.864928 -0.868191 43 1 0 -1.329102 11.713521 0.596335 44 1 0 -0.907571 10.831503 5.209353 45 1 0 0.199078 9.920997 6.243255 46 1 0 -0.411919 6.452173 3.721641 47 1 0 -2.177879 6.517976 3.627582 48 1 0 -1.197568 7.387334 2.442091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849400 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647102 4.215477 4.784506 0.000000 5 N 5.382543 3.402127 5.619256 3.012767 0.000000 6 N 6.201802 4.665802 5.725020 3.113899 1.348677 7 N 7.487673 4.499058 5.767114 4.818899 2.185701 8 N 2.551103 5.225473 7.390823 2.793796 4.523506 9 N 9.328388 12.568406 13.214897 9.002779 10.430052 10 C 7.364249 5.127073 5.782331 4.237921 2.077012 11 C 6.297057 3.288124 5.641171 4.141495 1.342585 12 C 3.966804 2.903845 5.893297 2.414969 1.442428 13 C 3.993443 2.856099 4.868940 1.405029 2.493534 14 C 2.844636 3.066383 5.789339 2.437344 3.822680 15 C 3.752996 3.991144 5.463773 2.909517 5.033117 16 C 1.731179 4.206365 7.104401 2.955994 4.301145 17 C 1.711879 6.243372 9.474355 4.990944 5.951666 18 C 2.538391 6.274983 8.760763 4.097605 5.467042 19 C 8.171608 11.458558 12.308449 7.974430 9.425882 20 C 3.975452 7.546947 9.488603 4.771177 6.242534 21 C 4.688221 8.631870 10.857684 6.108242 7.266776 22 C 6.059644 9.846519 11.669505 6.984997 8.200916 23 C 6.749050 10.107841 11.256798 6.767211 8.246034 24 C 6.283982 9.205653 9.944670 5.592354 7.362208 25 C 4.971887 7.896635 8.988683 4.459130 6.311385 26 C 5.204068 2.363748 3.615427 2.349602 2.869955 27 C 6.352211 3.613493 2.343365 2.640378 3.661735 28 C 7.503032 4.066538 1.344051 4.021513 4.603040 29 C 7.740850 3.611724 2.347415 4.930862 4.929693 30 C 6.833724 2.344130 3.602712 4.781159 4.368536 31 C 5.531109 1.355791 4.055043 3.669335 3.335048 32 H 8.283695 6.172511 6.164547 4.913731 3.115215 33 H 6.209083 2.657632 5.893441 4.682439 2.125889 34 H 4.138963 4.753357 5.717077 0.972583 3.451024 35 H 2.844841 2.359734 6.090078 3.348653 4.011426 36 H 2.442388 7.132658 10.547886 6.047972 6.851318 37 H 4.410500 8.649167 11.383102 6.625257 7.511767 38 H 6.753081 10.704926 12.721957 8.011743 9.058995 39 H 7.106779 9.642808 9.787925 5.758903 7.680193 40 H 4.915142 7.283462 7.967268 3.582098 5.776873 41 H 6.501313 4.497515 2.583741 2.248332 3.931153 42 H 8.764797 4.498138 2.587584 5.970553 5.889494 43 H 7.269759 2.557575 4.499266 5.745220 5.020766 44 H 3.696811 2.323766 6.411101 3.345478 2.051449 45 H 3.624859 3.890347 6.706623 2.569304 2.057692 46 H 4.223841 4.805377 5.409692 2.567286 5.213662 47 H 3.538388 4.576957 6.401366 3.903288 5.931511 48 H 4.648440 3.724873 4.678759 3.271751 5.180288 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850055 6.687986 0.000000 9 N 9.806816 12.012169 7.606827 0.000000 10 C 1.318929 1.355934 6.151932 10.862780 0.000000 11 C 2.201379 1.318640 5.760533 11.720579 2.082932 12 C 2.440272 3.587302 3.289167 9.910180 3.467998 13 C 3.198426 4.419639 2.953944 9.960781 4.224074 14 C 4.643621 5.818287 2.463276 10.008211 5.715131 15 C 5.691124 6.889037 3.133095 10.287424 6.726772 16 C 4.971672 6.463434 1.301527 8.865653 6.189011 17 C 6.463214 8.097373 2.300812 7.744388 7.715753 18 C 5.740606 7.617301 1.376347 6.843748 7.044897 19 C 8.882237 11.095568 6.465071 1.159408 9.992601 20 C 6.220215 8.288885 2.455739 5.377791 7.515549 21 C 7.228515 9.254279 3.729587 4.819511 8.481720 22 C 7.971352 10.079534 4.867784 3.501339 9.180475 23 C 7.830522 10.036576 5.070828 2.586426 9.011442 24 C 6.910927 9.155686 4.228671 3.501590 8.108541 25 C 6.047315 8.245411 2.849241 4.820646 7.316251 26 C 3.621668 4.165736 4.410023 11.310549 4.258842 27 C 4.001099 4.543241 5.167538 11.524636 4.470224 28 C 4.963501 4.962369 6.510220 12.848991 5.124940 29 C 5.550936 5.068478 7.178685 13.908859 5.573348 30 C 5.280598 4.723204 6.658419 13.740173 5.399270 31 C 4.366841 4.258937 5.336346 12.503183 4.762338 32 H 2.094521 2.144691 6.882818 10.891501 1.077437 33 H 3.224369 2.146985 6.088961 12.467963 3.140519 34 H 3.497006 5.416925 1.961617 8.143544 4.744204 35 H 5.063494 5.866859 3.314897 10.914437 6.006022 36 H 7.350761 8.954454 3.340548 7.705668 8.581720 37 H 7.624176 9.511437 4.075864 5.620153 8.857330 38 H 8.840839 10.899129 5.825709 3.483120 10.017796 39 H 7.088829 9.347480 4.861810 3.484106 8.221102 40 H 5.505246 7.690891 2.492032 5.632029 6.768507 41 H 3.954693 4.918580 4.919570 10.749637 4.542490 42 H 6.462313 5.754315 8.247161 14.916722 6.339160 43 H 6.035857 5.192070 7.413526 14.629958 6.057781 44 H 3.283719 3.899773 3.763677 10.633885 4.107066 45 H 2.618276 4.195339 2.695631 8.930987 3.814371 46 H 5.622665 7.074592 2.924649 9.531935 6.711090 47 H 6.652018 7.841444 3.442830 10.486248 7.718286 48 H 5.880079 6.795567 4.132822 11.228153 6.761247 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439159 1.547846 0.000000 14 C 4.696056 2.528904 1.560223 0.000000 15 C 5.866766 3.896899 2.549976 1.529057 0.000000 16 C 5.365711 2.892096 2.503822 1.499645 2.477763 17 C 7.054228 4.644478 4.772253 3.903893 4.682967 18 C 6.703035 4.263510 4.238442 3.656524 4.326032 19 C 10.730383 8.836036 8.881288 8.881456 9.192102 20 C 7.544397 5.242691 5.249884 4.912726 5.438195 21 C 8.531211 6.309887 6.508870 6.131030 6.725168 22 C 9.485329 7.381075 7.567866 7.321310 7.829434 23 C 9.563976 7.548676 7.585128 7.508336 7.869300 24 C 8.698421 6.686912 6.541541 6.558260 6.808990 25 C 7.652628 5.486742 5.287348 5.200094 5.508796 26 C 3.289508 2.527679 1.516853 2.516187 3.004280 27 C 4.022398 3.635817 2.525820 3.555065 3.568028 28 C 4.602935 4.770995 3.793498 4.696201 4.572143 29 C 4.614744 5.106150 4.334252 5.072557 5.081153 30 C 3.982062 4.384030 3.832056 4.406774 4.702419 31 C 3.266274 3.081949 2.546910 3.134034 3.707946 32 H 3.123128 4.454047 5.119064 6.635898 7.563724 33 H 1.077244 2.824390 3.702176 4.709046 5.898017 34 H 4.704332 2.636354 1.919526 2.479703 3.009572 35 H 4.634532 2.753615 2.157487 1.089612 2.153875 36 H 7.918871 5.584686 5.822000 4.936900 5.688643 37 H 8.707360 6.489294 6.815413 6.306793 7.009197 38 H 10.311595 8.253810 8.534805 8.253652 8.805333 39 H 9.001881 7.131219 6.870202 7.025387 7.144758 40 H 7.110213 4.980108 4.552613 4.566417 4.737457 41 H 4.530838 3.894654 2.722372 3.780402 3.654380 42 H 5.438129 6.153153 5.413603 6.115847 6.037411 43 H 4.437524 5.042203 4.676269 5.095359 5.453645 44 H 2.639339 1.086296 2.183238 2.663896 4.134571 45 H 3.272498 1.087351 2.157227 2.846409 4.213050 46 H 6.183502 4.174979 2.772047 2.157853 1.088361 47 H 6.752563 4.686185 3.498522 2.163477 1.088354 48 H 5.818315 4.236232 2.805392 2.165446 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715938 6.598199 5.684343 0.000000 20 C 3.586473 2.530809 1.466033 4.218384 0.000000 21 C 4.714134 3.015065 2.496367 3.708436 1.398893 22 C 5.964670 4.392391 3.763910 2.446757 2.417182 23 C 6.305753 5.195478 4.257332 1.427018 2.791367 24 C 5.521169 4.938336 3.753446 2.446555 2.417678 25 C 4.140534 3.761283 2.479083 3.709155 1.398278 26 C 3.835224 6.192008 5.722827 10.258405 6.734903 27 C 4.828150 7.187971 6.530390 10.534593 7.363231 28 C 6.071599 8.466951 7.874990 11.877485 8.739428 29 C 6.522904 8.911621 8.507895 12.899059 9.517990 30 C 5.829129 8.135018 7.910536 12.682447 9.047152 31 C 4.500064 6.781963 6.560209 11.426556 7.714736 32 H 7.059072 8.501006 7.732359 10.104224 8.038243 33 H 5.474206 7.182820 7.017736 11.440555 8.010876 34 H 2.470604 4.214442 3.203800 7.088411 3.802996 35 H 2.117625 4.259869 4.326763 9.774130 5.691204 36 H 3.478433 1.076107 2.207416 6.598726 2.934283 37 H 4.825372 2.718527 2.721963 4.570573 2.155798 38 H 6.851482 5.050295 4.634634 2.667511 3.396655 39 H 6.157527 5.876032 4.619402 2.667716 3.397220 40 H 3.756286 4.032597 2.677009 4.580308 2.144386 41 H 4.848020 7.102748 6.268850 9.801699 6.920714 42 H 7.580100 9.971383 9.579905 13.921384 10.586446 43 H 6.474545 8.684544 8.601583 13.555200 9.809011 44 H 3.044653 4.662564 4.599634 9.535534 5.744070 45 H 2.631678 3.929747 3.455134 7.854420 4.314504 46 H 2.745163 4.782464 4.140529 8.473123 5.014435 47 H 2.699103 4.526540 4.395805 9.382142 5.560845 48 H 3.427872 5.713637 5.374994 10.150556 6.475071 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782773 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015550 9.053923 8.999724 7.885261 6.674646 27 C 8.706734 9.619103 9.369606 8.139332 7.047026 28 C 10.083719 11.000591 10.733163 9.484547 8.413119 29 C 10.820419 11.834047 11.694412 10.505354 9.356630 30 C 10.279596 11.387081 11.407793 10.316708 9.085848 31 C 8.923598 10.050467 10.126592 9.085144 7.826147 32 H 8.965275 9.528954 9.243453 8.345612 7.704820 33 H 8.978245 10.028600 10.214858 9.380553 8.252794 34 H 5.149399 6.027759 5.844302 4.703582 3.518140 35 H 6.802448 8.064189 8.377853 7.511515 6.139681 36 H 2.909874 4.235160 5.267306 5.289003 4.294261 37 H 1.080596 2.125994 3.378671 3.863241 3.393426 38 H 2.140089 1.080150 2.152042 3.399720 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383976 2.136478 1.079651 41 H 8.286553 9.087258 8.705621 7.418928 6.424050 42 H 11.894983 12.899951 12.734551 11.526086 10.397073 43 H 10.990433 12.148131 12.253615 11.212494 9.951798 44 H 6.707918 7.877692 8.206742 7.445683 6.197847 45 H 5.310342 6.355913 6.568179 5.796825 4.631046 46 H 6.362804 7.338513 7.212631 6.061674 4.841970 47 H 6.749260 7.894678 8.044668 7.084990 5.784417 48 H 7.780735 8.868353 8.852753 7.736703 6.467161 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390002 2.373276 2.711019 2.385951 1.380404 32 H 5.139047 5.138085 5.713520 6.260406 6.255944 33 H 3.393430 4.306810 4.736390 4.447843 3.557542 34 H 3.181755 3.591551 4.973207 5.854978 5.614919 35 H 2.709642 3.938199 4.876655 4.949766 4.038842 36 H 7.234991 8.256649 9.528894 9.938483 9.113447 37 H 8.326179 9.154251 10.513602 11.135680 10.472654 38 H 10.034518 10.646528 12.028922 12.830315 12.335208 39 H 8.101325 8.173140 9.470047 10.584997 10.536394 40 H 5.845895 6.097991 7.446193 8.444984 8.270414 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898795 4.197543 5.176104 5.236879 4.263338 45 H 3.443767 4.433340 5.668865 6.124766 5.451779 46 H 3.360046 3.611777 4.716674 5.485284 5.324359 47 H 3.995972 4.611115 5.522661 5.913015 5.448152 48 H 2.664148 3.038908 3.795326 4.214935 3.949904 31 32 33 34 35 31 C 0.000000 32 H 5.718180 0.000000 33 H 2.931700 4.152732 0.000000 34 H 4.416221 5.387797 5.245906 0.000000 35 H 2.804194 7.004727 4.399330 3.488919 0.000000 36 H 7.763591 9.348381 8.016949 5.250807 5.199753 37 H 9.098572 9.413947 9.050743 5.696916 6.828774 38 H 10.984049 10.350153 10.832954 7.057746 8.936614 39 H 9.377581 8.350052 9.753075 4.964120 8.038103 40 H 7.067469 7.169778 7.724889 2.691349 5.585031 41 H 3.358316 5.064841 5.006050 3.154308 4.414029 42 H 3.376734 6.944052 5.221605 6.904315 5.947109 43 H 2.129375 6.934708 3.784772 6.532455 4.530394 44 H 2.971869 5.153340 2.541463 3.533685 2.451238 45 H 4.131010 4.682106 3.705332 2.395322 3.255525 46 H 4.353272 7.438472 6.391707 2.553094 3.054028 47 H 4.500956 8.579773 6.691603 3.837536 2.508617 48 H 3.199581 7.595505 5.774697 3.652749 2.478192 36 37 38 39 40 36 H 0.000000 37 H 2.263713 0.000000 38 H 4.686254 2.449371 0.000000 39 H 6.303970 4.943486 4.291451 0.000000 40 H 4.768674 4.285771 4.942301 2.466038 0.000000 41 H 8.176002 8.844852 10.138380 7.348761 5.423022 42 H 10.993686 12.213687 13.900991 11.567018 9.466504 43 H 9.610210 11.098920 13.062576 11.485937 9.182611 44 H 5.522590 6.719300 8.685085 7.983348 5.777413 45 H 4.826383 5.502850 7.206451 6.318709 4.272471 46 H 5.800084 6.802262 8.358601 6.287230 3.970703 47 H 5.429714 6.936739 8.818391 7.499563 5.132863 48 H 6.718226 8.072459 9.857064 7.990472 5.625051 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657500 6.246345 4.715462 0.000000 45 H 4.478291 7.181649 6.118512 1.767101 0.000000 46 H 3.371594 6.436956 6.187936 4.651612 4.331813 47 H 4.720297 6.816464 6.074749 4.766781 4.906345 48 H 3.315859 5.104036 4.705318 4.427656 4.776915 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389121 0.0704131 0.0657430 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6405686382 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6007167988 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= 0.000007 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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2907. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 1363 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 1097 587. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000103 0.000005629 0.000002192 2 9 0.000002886 0.000004275 0.000002014 3 9 -0.000002735 -0.000002392 -0.000001243 4 8 -0.000001014 -0.000001317 -0.000000668 5 7 0.000004832 -0.000001174 0.000000106 6 7 0.000004639 -0.000003690 -0.000000864 7 7 0.000007320 -0.000003019 -0.000000263 8 7 -0.000001475 0.000001304 0.000000244 9 7 -0.000003592 -0.000007446 -0.000003267 10 6 0.000006159 -0.000004810 -0.000001003 11 6 0.000006299 -0.000000937 0.000000376 12 6 0.000003113 0.000000571 0.000000617 13 6 0.000000173 0.000000732 0.000000358 14 6 -0.000001112 0.000003174 0.000001065 15 6 -0.000004028 0.000003376 0.000000804 16 6 -0.000000841 0.000003161 0.000001125 17 6 -0.000000325 0.000004007 0.000001531 18 6 -0.000001073 0.000001705 0.000000488 19 6 -0.000003384 -0.000005754 -0.000002835 20 6 -0.000001624 -0.000000269 -0.000000296 21 6 -0.000000891 -0.000000057 -0.000000069 22 6 -0.000001313 -0.000001951 -0.000000919 23 6 -0.000002564 -0.000004034 -0.000001808 24 6 -0.000003419 -0.000004189 -0.000001913 25 6 -0.000002852 -0.000002361 -0.000001262 26 6 0.000000224 0.000000801 0.000000380 27 6 -0.000001215 -0.000000868 -0.000000519 28 6 -0.000001345 -0.000000726 -0.000000434 29 6 -0.000000024 0.000001007 0.000000393 30 6 0.000001366 0.000002764 0.000001180 31 6 0.000001355 0.000002681 0.000001180 32 1 0.000006577 -0.000006661 -0.000001761 33 1 0.000006823 0.000000911 0.000001194 34 1 -0.000001334 -0.000001196 -0.000000593 35 1 -0.000000113 0.000004737 0.000001805 36 1 0.000000102 0.000004815 0.000001877 37 1 0.000000133 0.000001512 0.000000607 38 1 -0.000000823 -0.000001727 -0.000000771 39 1 -0.000004432 -0.000005774 -0.000002785 40 1 -0.000003487 -0.000002484 -0.000001406 41 1 -0.000002302 -0.000002236 -0.000001145 42 1 -0.000000177 0.000001067 0.000000384 43 1 0.000002418 0.000004150 0.000001903 44 1 0.000004046 0.000002344 0.000001395 45 1 0.000003118 0.000000074 0.000000411 46 1 -0.000005016 0.000001760 0.000000060 47 1 -0.000004964 0.000005025 0.000001321 48 1 -0.000004211 0.000003490 0.000000814 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007446 RMS 0.000002781 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 0.000000048 Search for a local minimum. Step number 39 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 39 DE= 3.18D-11 DEPred=-2.30D-12 R=-1.39D+01 Trust test=-1.39D+01 RLast= 3.66D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00165 0.00239 0.00324 0.00367 0.00687 Eigenvalues --- 0.00849 0.01130 0.01353 0.01685 0.01777 Eigenvalues --- 0.01832 0.01887 0.01948 0.02114 0.02123 Eigenvalues --- 0.02184 0.02193 0.02229 0.02239 0.02243 Eigenvalues --- 0.02248 0.02256 0.02269 0.02275 0.02282 Eigenvalues --- 0.02297 0.02310 0.02315 0.02322 0.02566 Eigenvalues --- 0.02585 0.02653 0.03169 0.03838 0.04698 Eigenvalues --- 0.04838 0.04970 0.05397 0.05452 0.05611 Eigenvalues --- 0.05697 0.05967 0.05978 0.06572 0.06927 Eigenvalues --- 0.07563 0.08319 0.08526 0.09613 0.12748 Eigenvalues --- 0.15532 0.15562 0.15737 0.15895 0.15982 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16016 Eigenvalues --- 0.16055 0.16074 0.16141 0.16406 0.17040 Eigenvalues --- 0.19119 0.19415 0.20589 0.22053 0.22239 Eigenvalues --- 0.22807 0.22929 0.23084 0.23618 0.24007 Eigenvalues --- 0.24178 0.24609 0.24942 0.24997 0.25103 Eigenvalues --- 0.25158 0.25692 0.25825 0.26235 0.26379 Eigenvalues --- 0.29507 0.30043 0.30470 0.31279 0.32697 Eigenvalues --- 0.33702 0.34263 0.34766 0.34957 0.35011 Eigenvalues --- 0.35083 0.35186 0.35360 0.35843 0.35950 Eigenvalues --- 0.35972 0.35993 0.36030 0.36088 0.36198 Eigenvalues --- 0.36402 0.36485 0.36590 0.37049 0.38510 Eigenvalues --- 0.39094 0.40157 0.41343 0.42282 0.42914 Eigenvalues --- 0.43240 0.43924 0.46113 0.46321 0.46882 Eigenvalues --- 0.47244 0.47589 0.47666 0.47979 0.48404 Eigenvalues --- 0.48856 0.49382 0.50254 0.52442 0.52717 Eigenvalues --- 0.53480 0.54015 0.54545 0.55852 0.60185 Eigenvalues --- 0.63759 0.67334 1.28748 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-6.11601624D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.65114064D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006266 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 0.00000 0.00000 0.00000 0.00000 3.27146 R2 3.23498 -0.00000 0.00000 -0.00000 -0.00000 3.23498 R3 2.56207 0.00000 0.00000 -0.00000 -0.00000 2.56207 R4 2.53989 -0.00000 0.00000 0.00000 0.00000 2.53989 R5 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R6 1.83792 0.00000 0.00000 -0.00000 -0.00000 1.83791 R7 2.54863 0.00000 0.00000 -0.00000 -0.00000 2.54863 R8 2.53712 0.00000 0.00000 -0.00000 -0.00000 2.53712 R9 2.72579 0.00000 0.00000 0.00000 0.00000 2.72579 R10 2.49241 -0.00000 0.00000 -0.00000 -0.00000 2.49241 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49187 -0.00000 0.00000 0.00000 0.00000 2.49187 R13 2.45953 -0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19096 0.00000 0.00000 0.00000 0.00000 2.19096 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05480 -0.00000 0.00000 -0.00000 -0.00000 2.05480 R21 2.94839 -0.00000 0.00000 -0.00000 -0.00000 2.94839 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05907 0.00000 0.00000 0.00000 0.00000 2.05907 R26 2.05670 0.00000 0.00000 -0.00000 -0.00000 2.05670 R27 2.05669 -0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58397 0.00000 0.00000 0.00000 0.00000 2.58397 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69667 -0.00000 0.00000 -0.00000 -0.00000 2.69667 R33 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R34 2.64236 0.00000 0.00000 -0.00000 -0.00000 2.64236 R35 2.60987 -0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64087 -0.00000 0.00000 -0.00000 -0.00000 2.64087 R40 2.61221 -0.00000 0.00000 0.00000 0.00000 2.61221 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62874 0.00000 0.00000 -0.00000 -0.00000 2.62874 R44 2.62672 0.00000 0.00000 0.00000 0.00000 2.62672 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85433 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000363 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-3.851725D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902580 8.103117 6.706882 2 9 0 -1.698121 11.030788 3.033337 3 9 0 2.321029 9.169909 -0.074350 4 8 0 1.177339 8.315321 4.492175 5 7 0 1.079694 11.286603 4.980812 6 7 0 2.365422 11.070282 5.325827 7 7 0 2.158777 13.024909 4.211945 8 7 0 -0.480471 7.326297 6.511774 9 7 0 3.576963 4.015005 12.028697 10 6 0 2.968371 12.139996 4.844435 11 6 0 0.977446 12.448236 4.315463 12 6 0 0.046933 10.313771 5.240817 13 6 0 0.063494 9.133600 4.239441 14 6 0 -1.258095 8.319209 4.395841 15 6 0 -1.262426 7.089528 3.487059 16 6 0 -1.427850 7.895333 5.824283 17 6 0 -2.170530 7.374828 8.072249 18 6 0 -0.877191 7.027845 7.795469 19 6 0 2.820684 4.525165 11.313151 20 6 0 0.069108 6.385339 8.712506 21 6 0 -0.209325 6.270868 10.078623 22 6 0 0.686395 5.659962 10.934117 23 6 0 1.889788 5.153229 10.432613 24 6 0 2.181313 5.264780 9.070428 25 6 0 1.275669 5.875427 8.223239 26 6 0 0.192688 9.629687 2.811838 27 6 0 1.221283 9.171723 1.994928 28 6 0 1.317596 9.628084 0.693551 29 6 0 0.423878 10.533482 0.153343 30 6 0 -0.604496 11.000374 0.960173 31 6 0 -0.698078 10.542397 2.259025 32 1 0 4.029042 12.289354 4.960790 33 1 0 0.037755 12.824098 3.946461 34 1 0 0.992100 7.854230 5.328236 35 1 0 -2.085125 8.975005 4.125274 36 1 0 -2.727371 7.232169 8.981965 37 1 0 -1.127491 6.672751 10.482539 38 1 0 0.464555 5.578138 11.988070 39 1 0 3.110592 4.872173 8.684035 40 1 0 1.494839 5.956566 7.169187 41 1 0 1.937695 8.464908 2.381610 42 1 0 0.534338 10.864947 -0.868185 43 1 0 -1.329090 11.713562 0.596366 44 1 0 -0.907535 10.831498 5.209377 45 1 0 0.199123 9.920977 6.243256 46 1 0 -0.411960 6.452176 3.721620 47 1 0 -2.177920 6.518005 3.627580 48 1 0 -1.197610 7.387359 2.442086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849424 0.000000 3 F 8.626080 5.410560 0.000000 4 O 4.647118 4.215476 4.784506 0.000000 5 N 5.382602 3.402111 5.619250 3.012776 0.000000 6 N 6.201873 4.665775 5.724972 3.113893 1.348676 7 N 7.487730 4.499033 5.767120 4.818918 2.185701 8 N 2.551103 5.225462 7.390829 2.793794 4.523492 9 N 9.328389 12.568382 13.214922 9.002782 10.430013 10 C 7.364317 5.127042 5.782293 4.237926 2.077012 11 C 6.297106 3.288110 5.641197 4.141518 1.342585 12 C 3.966859 2.903842 5.893296 2.414971 1.442428 13 C 3.993464 2.856098 4.868940 1.405029 2.493535 14 C 2.844633 3.066383 5.789338 2.437342 3.822679 15 C 3.752963 3.991143 5.463769 2.909515 5.033116 16 C 1.731180 4.206365 7.104401 2.955996 4.301155 17 C 1.711879 6.243385 9.474360 4.990961 5.951716 18 C 2.538392 6.274981 8.760771 4.097615 5.467057 19 C 8.171609 11.458536 12.308472 7.974433 9.425848 20 C 3.975452 7.546937 9.488616 4.771185 6.242533 21 C 4.688219 8.631883 10.857716 6.108275 7.266832 22 C 6.059643 9.846524 11.669538 6.985026 8.200953 23 C 6.749052 10.107823 11.256818 6.767216 8.246009 24 C 6.283985 9.205614 9.944673 5.592331 7.362124 25 C 4.971892 7.896598 8.988680 4.459102 6.311304 26 C 5.204082 2.363748 3.615427 2.349601 2.869948 27 C 6.352218 3.613493 2.343365 2.640378 3.661730 28 C 7.503037 4.066538 1.344051 4.021512 4.603031 29 C 7.740857 3.611725 2.347415 4.930862 4.929680 30 C 6.833736 2.344130 3.602713 4.781159 4.368519 31 C 5.531125 1.355791 4.055043 3.669335 3.335032 32 H 8.283767 6.172476 6.164486 4.913731 3.115215 33 H 6.209118 2.657634 5.893502 4.682470 2.125890 34 H 4.138979 4.753354 5.717080 0.972583 3.451023 35 H 2.844841 2.359734 6.090076 3.348652 4.011422 36 H 2.442386 7.132674 10.547892 6.047992 6.851380 37 H 4.410496 8.649204 11.383146 6.625311 7.511877 38 H 6.753078 10.704943 12.722001 8.011784 9.059064 39 H 7.106783 9.642751 9.787914 5.758856 7.680060 40 H 4.915150 7.283404 7.967245 3.582028 5.776731 41 H 6.501317 4.497515 2.583740 2.248332 3.931155 42 H 8.764802 4.498138 2.587584 5.970552 5.889480 43 H 7.269773 2.557575 4.499266 5.745220 5.020747 44 H 3.696862 2.323767 6.411106 3.345478 2.051448 45 H 3.624931 3.890347 6.706619 2.569304 2.057694 46 H 4.223811 4.805376 5.409685 2.567282 5.213663 47 H 3.538334 4.576958 6.401362 3.903285 5.931510 48 H 4.648410 3.724871 4.678756 3.271751 5.180284 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850052 6.687977 0.000000 9 N 9.806795 12.012129 7.606830 0.000000 10 C 1.318929 1.355934 6.151929 10.862756 0.000000 11 C 2.201379 1.318640 5.760517 11.720531 2.082932 12 C 2.440272 3.587302 3.289147 9.910140 3.467998 13 C 3.198413 4.419644 2.953937 9.960773 4.224067 14 C 4.643615 5.818286 2.463280 10.008219 5.715126 15 C 5.691112 6.889038 3.133116 10.287466 6.726762 16 C 4.971687 6.463442 1.301527 8.865655 6.189024 17 C 6.463287 8.097424 2.300812 7.744389 7.715822 18 C 5.740642 7.617318 1.376348 6.843749 7.044930 19 C 8.882222 11.095535 6.465074 1.159408 9.992585 20 C 6.220236 8.288888 2.455741 5.377792 7.515569 21 C 7.228607 9.254345 3.729592 4.819510 8.481812 22 C 7.971425 10.079582 4.867789 3.501338 9.180550 23 C 7.830517 10.036554 5.070831 2.586425 9.011436 24 C 6.910845 9.155598 4.228671 3.501590 8.108456 25 C 6.047236 8.245329 2.849239 4.820646 7.316172 26 C 3.621634 4.165734 4.410020 11.310546 4.258816 27 C 4.001059 4.543248 5.167540 11.524647 4.470195 28 C 4.963453 4.962369 6.510222 12.849005 5.124900 29 C 5.550886 5.068465 7.178686 13.908864 5.573300 30 C 5.280553 4.723181 6.658415 13.740167 5.399222 31 C 4.366804 4.258918 5.336340 12.503172 4.762301 32 H 2.094521 2.144691 6.882819 10.891489 1.077437 33 H 3.224369 2.146985 6.088941 12.467904 3.140519 34 H 3.497000 5.416933 1.961618 8.143546 4.744206 35 H 5.063485 5.866851 3.314896 10.914437 6.006011 36 H 7.350850 8.954518 3.340548 7.705670 8.581806 37 H 7.624329 9.511563 4.075872 5.620151 8.857487 38 H 8.840951 10.899216 5.825715 3.483119 10.017914 39 H 7.088680 9.347334 4.861808 3.484107 8.220949 40 H 5.505087 7.690746 2.492028 5.632028 6.768350 41 H 3.954660 4.918598 4.919575 10.749657 4.542473 42 H 6.462261 5.754299 8.247162 14.916730 6.339107 43 H 6.035813 5.192038 7.413522 14.629946 6.057731 44 H 3.283721 3.899769 3.763649 10.633833 4.107066 45 H 2.618288 4.195339 2.695610 8.930936 3.814378 46 H 5.622654 7.074598 2.924678 9.531990 6.711084 47 H 6.652009 7.841443 3.442854 10.486298 7.718278 48 H 5.880058 6.795565 4.132841 11.228197 6.761229 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439171 1.547847 0.000000 14 C 4.696059 2.528905 1.560222 0.000000 15 C 5.866773 3.896900 2.549975 1.529058 0.000000 16 C 5.365716 2.892103 2.503824 1.499645 2.477762 17 C 7.054265 4.644517 4.772270 3.903892 4.682950 18 C 6.703041 4.263515 4.238447 3.656526 4.326039 19 C 10.730341 8.835999 8.881281 8.881463 9.192141 20 C 7.544387 5.242680 5.249884 4.912731 5.438214 21 C 8.531254 6.309920 6.508895 6.131038 6.725172 22 C 9.485355 7.381092 7.567884 7.321318 7.829448 23 C 9.563943 7.548645 7.585123 7.508343 7.869335 24 C 8.698334 6.686838 6.541511 6.558264 6.809042 25 C 7.652546 5.486668 5.287316 5.200097 5.508845 26 C 3.289522 2.527678 1.516853 2.516186 3.004278 27 C 4.022422 3.635817 2.525820 3.555064 3.568024 28 C 4.602957 4.770994 3.793498 4.696200 4.572140 29 C 4.614755 5.106148 4.334252 5.072556 5.081151 30 C 3.982062 4.384027 3.832056 4.406773 4.702418 31 C 3.266273 3.081947 2.546909 3.134034 3.707945 32 H 3.123128 4.454047 5.119053 6.635890 7.563710 33 H 1.077244 2.824391 3.702198 4.709054 5.898034 34 H 4.704340 2.636346 1.919524 2.479707 3.009583 35 H 4.634527 2.753616 2.157486 1.089612 2.153874 36 H 7.918918 5.584731 5.822019 4.936898 5.688621 37 H 8.707457 6.489372 6.815461 6.306804 7.009184 38 H 10.311653 8.253850 8.534835 8.253662 8.805337 39 H 9.001747 7.131111 6.870152 7.025389 7.144824 40 H 7.110078 4.979987 4.552549 4.566418 4.737529 41 H 4.530868 3.894654 2.722373 3.780400 3.654375 42 H 5.438139 6.153151 5.413603 6.115846 6.037408 43 H 4.437515 5.042200 4.676268 5.095359 5.453644 44 H 2.639332 1.086296 2.183238 2.663894 4.134569 45 H 3.272493 1.087351 2.157228 2.846417 4.213057 46 H 6.183513 4.174980 2.772045 2.157853 1.088361 47 H 6.752567 4.686186 3.498521 2.163478 1.088355 48 H 5.818323 4.236232 2.805392 2.165446 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715941 6.598199 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714138 3.015060 2.496367 3.708435 1.398893 22 C 5.964673 4.392388 3.763910 2.446757 2.417182 23 C 6.305756 5.195479 4.257333 1.427017 2.791368 24 C 5.521170 4.938340 3.753447 2.446555 2.417679 25 C 4.140534 3.761288 2.479085 3.709155 1.398278 26 C 3.835225 6.192020 5.722832 10.258403 6.734906 27 C 4.828151 7.187980 6.530397 10.534603 7.363240 28 C 6.071599 8.466958 7.874997 11.877498 8.739437 29 C 6.522905 8.911628 8.507900 12.899064 9.517995 30 C 5.829130 8.135027 7.910539 12.682442 9.047152 31 C 4.500065 6.781975 6.560211 11.426546 7.714734 32 H 7.059087 8.501084 7.732400 10.104220 8.038274 33 H 5.474206 7.182840 7.017730 11.440502 8.010854 34 H 2.470610 4.214459 3.203811 7.088413 3.803004 35 H 2.117625 4.259868 4.326762 9.774129 5.691203 36 H 3.478433 1.076107 2.207416 6.598728 2.934285 37 H 4.825378 2.718518 2.721964 4.570571 2.155799 38 H 6.851486 5.050289 4.634634 2.667511 3.396656 39 H 6.157527 5.876037 4.619403 2.667716 3.397221 40 H 3.756287 4.032607 2.677012 4.580307 2.144386 41 H 4.848021 7.102757 6.268860 9.801717 6.920728 42 H 7.580100 9.971389 9.579910 13.921392 10.586452 43 H 6.474546 8.684553 8.601584 13.555189 9.809009 44 H 3.044651 4.662591 4.599627 9.535486 5.744047 45 H 2.631693 3.929802 3.455145 7.854374 4.314491 46 H 2.745165 4.782450 4.140541 8.473175 5.014464 47 H 2.699100 4.526509 4.395808 9.382187 5.560864 48 H 3.427872 5.713621 5.375000 10.150597 6.475090 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421629 1.397490 0.000000 25 C 2.409155 2.782541 2.404172 1.382320 0.000000 26 C 8.015575 9.053943 8.999724 7.885239 6.674622 27 C 8.706763 9.619131 9.369617 8.139322 7.047012 28 C 10.083747 11.000619 10.733175 9.484540 8.413108 29 C 10.820443 11.834070 11.694417 10.505341 9.356615 30 C 10.279616 11.387097 11.407790 10.316685 9.085825 31 C 8.923617 10.050481 10.126585 9.085117 7.826119 32 H 8.965386 9.529049 9.243459 8.345530 7.704745 33 H 8.978266 10.028605 10.214813 9.380467 8.252713 34 H 5.149430 6.027784 5.844306 4.703560 3.518112 35 H 6.802451 8.064192 8.377853 7.511512 6.139677 36 H 2.909865 4.235155 5.267308 5.289010 4.294269 37 H 1.080595 2.125993 3.378670 3.863240 3.393426 38 H 2.140088 1.080150 2.152042 3.399719 3.862673 39 H 3.863039 3.400031 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286586 9.087291 8.705639 7.418925 6.424042 42 H 11.895007 12.899974 12.734559 11.526075 10.397060 43 H 10.990450 12.148143 12.253607 11.212468 9.951773 44 H 6.707935 7.877693 8.206701 7.445605 6.197772 45 H 5.310382 6.355931 6.568141 5.796735 4.630956 46 H 6.362815 7.338536 7.212679 6.061742 4.842035 47 H 6.749251 7.894683 8.044708 7.085060 5.784485 48 H 7.780742 8.868369 8.852789 7.736755 6.467208 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390002 2.373276 2.711019 2.385951 1.380404 32 H 5.139011 5.138042 5.713461 6.260339 6.255883 33 H 3.393469 4.306862 4.736447 4.447893 3.557579 34 H 3.181755 3.591553 4.973209 5.854979 5.614919 35 H 2.709641 3.938198 4.876653 4.949765 4.038842 36 H 7.235006 8.256660 9.528902 9.938491 9.113458 37 H 8.326224 9.154297 10.513645 11.135721 10.472693 38 H 10.034550 10.646567 12.028961 12.830349 12.335235 39 H 8.101284 8.173113 9.470024 10.584968 10.536355 40 H 5.845845 6.097952 7.446161 8.444950 8.270372 41 H 2.141694 1.078126 2.141738 3.396441 3.861580 42 H 3.896814 3.396515 2.140641 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898798 4.197547 5.176109 5.236883 4.263342 45 H 3.443766 4.433338 5.668862 6.124763 5.451777 46 H 3.360042 3.611771 4.716668 5.485279 5.324356 47 H 3.995971 4.611112 5.522658 5.913014 5.448152 48 H 2.664147 3.038905 3.795324 4.214932 3.949902 31 32 33 34 35 31 C 0.000000 32 H 5.718134 0.000000 33 H 2.931731 4.152732 0.000000 34 H 4.416220 5.387797 5.245918 0.000000 35 H 2.804193 7.004715 4.399330 3.488921 0.000000 36 H 7.763605 9.348481 8.016975 5.250825 5.199751 37 H 9.098612 9.414126 9.050811 5.696964 6.828782 38 H 10.984075 10.350297 10.832985 7.057782 8.936618 39 H 9.377535 8.349891 9.752950 4.964077 8.038097 40 H 7.067420 7.169617 7.724768 2.691277 5.585026 41 H 3.358316 5.064809 5.006102 3.154311 4.414027 42 H 3.376734 6.943979 5.221655 6.904317 5.947108 43 H 2.129375 6.934646 3.784798 6.532454 4.530395 44 H 2.971873 5.153341 2.541453 3.533675 2.451237 45 H 4.131008 4.682116 3.705323 2.395311 3.255534 46 H 4.353270 7.438461 6.391728 2.553108 3.054027 47 H 4.500957 8.579761 6.691615 3.837546 2.508617 48 H 3.199579 7.595480 5.774720 3.652761 2.478189 36 37 38 39 40 36 H 0.000000 37 H 2.263689 0.000000 38 H 4.686244 2.449369 0.000000 39 H 6.303980 4.943485 4.291451 0.000000 40 H 4.768688 4.285772 4.942300 2.466036 0.000000 41 H 8.176012 8.844899 10.138425 7.348741 5.422987 42 H 10.993693 12.213727 13.901025 11.566993 9.466473 43 H 9.610221 11.098957 13.062600 11.485894 9.182568 44 H 5.522626 6.719360 8.685108 7.983241 5.777301 45 H 4.826446 5.502944 7.206496 6.318581 4.272327 46 H 5.800065 6.802255 8.358614 6.287317 3.970797 47 H 5.429674 6.936700 8.818379 7.499657 5.132967 48 H 6.718204 8.072451 9.857073 7.990538 5.625116 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657504 6.246349 4.715466 0.000000 45 H 4.478289 7.181646 6.118510 1.767101 0.000000 46 H 3.371587 6.436951 6.187934 4.651610 4.331818 47 H 4.720293 6.816462 6.074750 4.766779 4.906354 48 H 3.315856 5.104033 4.705316 4.427655 4.776921 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389121 0.0704132 0.0657427 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6404468282 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6005949883 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= -0.000003 -0.000025 0.000029 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1665. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1301 829. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1665. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1362 9. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 A.U. after 5 cycles NFock= 5 Conv=0.23D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000105 0.000005680 0.000002230 2 9 0.000002830 0.000004346 0.000002032 3 9 -0.000002804 -0.000002346 -0.000001214 4 8 -0.000001036 -0.000001301 -0.000000501 5 7 0.000004594 -0.000001349 0.000000259 6 7 0.000004634 -0.000003706 -0.000000918 7 7 0.000007292 -0.000003140 -0.000000274 8 7 -0.000001441 0.000001266 0.000000320 9 7 -0.000003718 -0.000007378 -0.000003418 10 6 0.000006150 -0.000004646 -0.000000983 11 6 0.000006564 -0.000000843 0.000000229 12 6 0.000003151 0.000000568 0.000000594 13 6 0.000000254 0.000000815 0.000000355 14 6 -0.000001034 0.000003227 0.000001118 15 6 -0.000004067 0.000003379 0.000000852 16 6 -0.000000983 0.000002982 0.000001129 17 6 -0.000000311 0.000004060 0.000001566 18 6 -0.000001090 0.000001644 0.000000357 19 6 -0.000003023 -0.000005999 -0.000002421 20 6 -0.000001623 -0.000000221 -0.000000225 21 6 -0.000000905 -0.000000065 -0.000000139 22 6 -0.000001493 -0.000001780 -0.000000924 23 6 -0.000002654 -0.000003977 -0.000001882 24 6 -0.000003532 -0.000004169 -0.000002191 25 6 -0.000002828 -0.000002363 -0.000001289 26 6 0.000000238 0.000000802 0.000000304 27 6 -0.000001204 -0.000000889 -0.000000489 28 6 -0.000001294 -0.000000756 -0.000000538 29 6 -0.000000040 0.000001042 0.000000410 30 6 0.000001361 0.000002732 0.000001222 31 6 0.000001399 0.000002634 0.000001056 32 1 0.000006545 -0.000006641 -0.000001740 33 1 0.000006818 0.000000890 0.000001202 34 1 -0.000001347 -0.000001122 -0.000000722 35 1 -0.000000109 0.000004746 0.000001811 36 1 0.000000146 0.000004807 0.000001887 37 1 0.000000172 0.000001581 0.000000624 38 1 -0.000000788 -0.000001710 -0.000000707 39 1 -0.000004384 -0.000005845 -0.000002788 40 1 -0.000003514 -0.000002536 -0.000001376 41 1 -0.000002294 -0.000002205 -0.000001109 42 1 -0.000000156 0.000001058 0.000000393 43 1 0.000002407 0.000004149 0.000001908 44 1 0.000004021 0.000002342 0.000001422 45 1 0.000003159 -0.000000012 0.000000395 46 1 -0.000005017 0.000001761 0.000000056 47 1 -0.000004961 0.000005022 0.000001323 48 1 -0.000004188 0.000003465 0.000000791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007378 RMS 0.000002783 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 0.000000045 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= -5.37D-11 DEPred=-3.85D-11 R= 1.39D+00 Trust test= 1.39D+00 RLast= 1.78D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00195 0.00237 0.00295 0.00355 0.00689 Eigenvalues --- 0.00847 0.01128 0.01347 0.01685 0.01775 Eigenvalues --- 0.01831 0.01885 0.01949 0.02112 0.02123 Eigenvalues --- 0.02184 0.02193 0.02229 0.02239 0.02243 Eigenvalues --- 0.02249 0.02257 0.02270 0.02275 0.02282 Eigenvalues --- 0.02298 0.02310 0.02315 0.02322 0.02564 Eigenvalues --- 0.02570 0.02658 0.03169 0.03823 0.04699 Eigenvalues --- 0.04833 0.04972 0.05399 0.05450 0.05611 Eigenvalues --- 0.05697 0.05961 0.05978 0.06565 0.06920 Eigenvalues --- 0.07547 0.08273 0.08507 0.09620 0.12737 Eigenvalues --- 0.15461 0.15534 0.15733 0.15899 0.15983 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16015 Eigenvalues --- 0.16043 0.16074 0.16143 0.16402 0.17045 Eigenvalues --- 0.19125 0.19419 0.20617 0.22055 0.22257 Eigenvalues --- 0.22772 0.22941 0.23075 0.23615 0.24019 Eigenvalues --- 0.24218 0.24617 0.24943 0.24994 0.25107 Eigenvalues --- 0.25163 0.25711 0.25814 0.26212 0.26368 Eigenvalues --- 0.29466 0.30038 0.30463 0.31286 0.32693 Eigenvalues --- 0.33694 0.34298 0.34769 0.34955 0.35011 Eigenvalues --- 0.35080 0.35172 0.35361 0.35842 0.35949 Eigenvalues --- 0.35975 0.35993 0.36031 0.36086 0.36192 Eigenvalues --- 0.36402 0.36486 0.36594 0.37059 0.38505 Eigenvalues --- 0.39116 0.40137 0.41361 0.42284 0.42910 Eigenvalues --- 0.43220 0.43908 0.46107 0.46323 0.46871 Eigenvalues --- 0.47228 0.47583 0.47644 0.47982 0.48368 Eigenvalues --- 0.48853 0.49371 0.50265 0.52438 0.52748 Eigenvalues --- 0.53463 0.54001 0.54536 0.55868 0.60177 Eigenvalues --- 0.63752 0.67422 1.28763 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-3.99369573D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55002 0.44998 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002624 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 0.00000 -0.00000 0.00000 -0.00000 3.27146 R2 3.23498 -0.00000 0.00000 -0.00000 0.00000 3.23498 R3 2.56207 0.00000 0.00000 0.00000 0.00000 2.56207 R4 2.53989 -0.00000 -0.00000 -0.00000 -0.00000 2.53989 R5 2.65512 -0.00000 -0.00000 0.00000 -0.00000 2.65512 R6 1.83791 -0.00000 0.00000 -0.00000 -0.00000 1.83791 R7 2.54863 0.00000 0.00000 0.00000 0.00000 2.54863 R8 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R9 2.72579 -0.00000 -0.00000 -0.00000 -0.00000 2.72579 R10 2.49241 -0.00000 0.00000 -0.00000 -0.00000 2.49241 R11 2.56234 -0.00000 -0.00000 0.00000 0.00000 2.56234 R12 2.49187 -0.00000 -0.00000 -0.00000 -0.00000 2.49187 R13 2.45953 -0.00000 0.00000 -0.00000 0.00000 2.45953 R14 2.60092 -0.00000 -0.00000 0.00000 -0.00000 2.60092 R15 2.19096 -0.00000 -0.00000 -0.00000 -0.00000 2.19096 R16 2.03606 -0.00000 -0.00000 0.00000 -0.00000 2.03606 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92501 -0.00000 -0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 0.00000 -0.00000 0.00000 0.00000 2.05280 R20 2.05480 0.00000 0.00000 0.00000 0.00000 2.05480 R21 2.94839 0.00000 0.00000 -0.00000 0.00000 2.94839 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 -0.00000 0.00000 -0.00000 2.88950 R24 2.83392 0.00000 -0.00000 0.00000 -0.00000 2.83392 R25 2.05907 0.00000 -0.00000 0.00000 -0.00000 2.05907 R26 2.05670 0.00000 0.00000 0.00000 0.00000 2.05670 R27 2.05669 -0.00000 -0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58397 0.00000 -0.00000 0.00000 0.00000 2.58397 R30 2.03355 0.00000 0.00000 -0.00000 0.00000 2.03355 R31 2.77040 -0.00000 -0.00000 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-3.14052 D97 0.00095 -0.00000 -0.00000 0.00000 -0.00000 0.00095 D98 -3.13370 0.00000 0.00000 0.00000 0.00000 -3.13370 D99 3.14001 -0.00000 -0.00000 0.00000 -0.00000 3.14001 D100 0.00536 0.00000 -0.00000 0.00000 0.00000 0.00536 D101 3.13376 0.00000 -0.00000 -0.00000 -0.00000 3.13376 D102 -0.00917 -0.00000 -0.00000 -0.00000 -0.00000 -0.00917 D103 -0.00150 0.00000 -0.00000 0.00000 0.00000 -0.00150 D104 3.13876 -0.00000 -0.00000 -0.00000 -0.00000 3.13876 D105 0.02865 0.00000 0.00000 0.00000 0.00000 0.02865 D106 -3.13394 -0.00000 0.00000 0.00000 0.00000 -3.13394 D107 -3.11940 0.00000 0.00000 0.00000 0.00000 -3.11940 D108 0.00120 -0.00000 -0.00000 -0.00000 -0.00000 0.00120 D109 3.14133 -0.00000 -0.00000 0.00000 -0.00000 3.14133 D110 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D111 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D112 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D113 -3.13827 0.00000 0.00000 -0.00000 -0.00000 -3.13827 D114 -0.00100 0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D115 0.00435 -0.00000 -0.00000 -0.00000 -0.00000 0.00435 D116 -3.14157 -0.00000 -0.00000 -0.00000 -0.00000 -3.14157 D117 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D118 3.13423 -0.00000 -0.00000 -0.00000 -0.00000 3.13423 D119 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12265 -0.00000 -0.00000 -0.00000 -0.00000 3.12265 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 -0.00000 -0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.912002D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902570 8.103142 6.706891 2 9 0 -1.698132 11.030778 3.033322 3 9 0 2.321043 9.169913 -0.074341 4 8 0 1.177342 8.315337 4.492184 5 7 0 1.079679 11.286613 4.980817 6 7 0 2.365401 11.070304 5.325865 7 7 0 2.158770 13.024913 4.211947 8 7 0 -0.480472 7.326292 6.511771 9 7 0 3.576959 4.014973 12.028678 10 6 0 2.968354 12.140014 4.844470 11 6 0 0.977440 12.448235 4.315448 12 6 0 0.046918 10.313779 5.240814 13 6 0 0.063491 9.133607 4.239442 14 6 0 -1.258093 8.319206 4.395840 15 6 0 -1.262411 7.089522 3.487062 16 6 0 -1.427849 7.895335 5.824283 17 6 0 -2.170519 7.374853 8.072258 18 6 0 -0.877187 7.027852 7.795470 19 6 0 2.820681 4.525140 11.313136 20 6 0 0.069112 6.385340 8.712504 21 6 0 -0.209304 6.270898 10.078627 22 6 0 0.686414 5.659983 10.934118 23 6 0 1.889788 5.153214 10.432603 24 6 0 2.181295 5.264736 9.070411 25 6 0 1.275653 5.875391 8.223227 26 6 0 0.192688 9.629689 2.811837 27 6 0 1.221289 9.171729 1.994933 28 6 0 1.317604 9.628084 0.693554 29 6 0 0.423881 10.533474 0.153339 30 6 0 -0.604499 11.000362 0.960163 31 6 0 -0.698083 10.542390 2.259017 32 1 0 4.029022 12.289380 4.960848 33 1 0 0.037755 12.824086 3.946420 34 1 0 0.992100 7.854241 5.328242 35 1 0 -2.085126 8.974996 4.125267 36 1 0 -2.727355 7.232205 8.981978 37 1 0 -1.127453 6.672811 10.482550 38 1 0 0.464589 5.578183 11.988075 39 1 0 3.110558 4.872100 8.684011 40 1 0 1.494808 5.956508 7.169169 41 1 0 1.937704 8.464921 2.381622 42 1 0 0.534343 10.864935 -0.868190 43 1 0 -1.329097 11.713542 0.596350 44 1 0 -0.907552 10.831503 5.209365 45 1 0 0.199101 9.920987 6.243255 46 1 0 -0.411942 6.452176 3.721630 47 1 0 -2.177902 6.517993 3.627583 48 1 0 -1.197592 7.387348 2.442089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849415 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647111 4.215477 4.784506 0.000000 5 N 5.382576 3.402120 5.619255 3.012770 0.000000 6 N 6.201838 4.665792 5.725005 3.113896 1.348677 7 N 7.487706 4.499048 5.767116 4.818904 2.185701 8 N 2.551103 5.225468 7.390825 2.793795 4.523498 9 N 9.328389 12.568394 13.214909 9.002780 10.430029 10 C 7.364285 5.127061 5.782319 4.237921 2.077012 11 C 6.297087 3.288118 5.641180 4.141502 1.342585 12 C 3.966834 2.903844 5.893297 2.414969 1.442428 13 C 3.993455 2.856099 4.868940 1.405029 2.493534 14 C 2.844635 3.066384 5.789338 2.437343 3.822680 15 C 3.752978 3.991144 5.463769 2.909517 5.033117 16 C 1.731180 4.206366 7.104401 2.955996 4.301151 17 C 1.711879 6.243381 9.474357 4.990953 5.951693 18 C 2.538391 6.274984 8.760767 4.097610 5.467050 19 C 8.171609 11.458548 12.308460 7.974431 9.425862 20 C 3.975452 7.546943 9.488609 4.771182 6.242533 21 C 4.688219 8.631882 10.857702 6.108262 7.266810 22 C 6.059643 9.846525 11.669524 6.985015 8.200939 23 C 6.749051 10.107832 11.256808 6.767214 8.246019 24 C 6.283984 9.205631 9.944669 5.592339 7.362156 25 C 4.971890 7.896614 8.988679 4.459112 6.311334 26 C 5.204076 2.363748 3.615427 2.349602 2.869953 27 C 6.352215 3.613493 2.343365 2.640378 3.661734 28 C 7.503035 4.066538 1.344051 4.021512 4.603037 29 C 7.740854 3.611725 2.347415 4.930862 4.929689 30 C 6.833732 2.344130 3.602713 4.781159 4.368530 31 C 5.531119 1.355791 4.055043 3.669335 3.335042 32 H 8.283732 6.172498 6.164527 4.913730 3.115215 33 H 6.209108 2.657632 5.893462 4.682449 2.125890 34 H 4.138971 4.753356 5.717078 0.972583 3.451022 35 H 2.844842 2.359735 6.090076 3.348653 4.011425 36 H 2.442387 7.132669 10.547889 6.047983 6.851352 37 H 4.410498 8.649194 11.383128 6.625290 7.511835 38 H 6.753079 10.704940 12.721982 8.011768 9.059038 39 H 7.106782 9.642775 9.787914 5.758874 7.680110 40 H 4.915147 7.283427 7.967250 3.582054 5.776784 41 H 6.501315 4.497515 2.583741 2.248332 3.931154 42 H 8.764800 4.498138 2.587584 5.970553 5.889490 43 H 7.269768 2.557575 4.499266 5.745220 5.020760 44 H 3.696841 2.323766 6.411104 3.345478 2.051449 45 H 3.624897 3.890347 6.706622 2.569304 2.057693 46 H 4.223825 4.805377 5.409686 2.567284 5.213662 47 H 3.538358 4.576959 6.401362 3.903287 5.931510 48 H 4.648424 3.724872 4.678755 3.271752 5.180287 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850051 6.687980 0.000000 9 N 9.806798 12.012143 7.606829 0.000000 10 C 1.318929 1.355934 6.151927 10.862760 0.000000 11 C 2.201379 1.318640 5.760524 11.720552 2.082932 12 C 2.440272 3.587302 3.289157 9.910159 3.467998 13 C 3.198422 4.419640 2.953940 9.960777 4.224071 14 C 4.643619 5.818286 2.463278 10.008215 5.715129 15 C 5.691119 6.889036 3.133106 10.287446 6.726767 16 C 4.971679 6.463438 1.301527 8.865654 6.189017 17 C 6.463249 8.097402 2.300812 7.744389 7.715788 18 C 5.740622 7.617310 1.376348 6.843749 7.044912 19 C 8.882222 11.095546 6.465073 1.159408 9.992585 20 C 6.220222 8.288885 2.455740 5.377792 7.515555 21 C 7.228565 9.254319 3.729591 4.819511 8.481770 22 C 7.971390 10.079563 4.867788 3.501338 9.180515 23 C 7.830513 10.036561 5.070830 2.586425 9.011432 24 C 6.910871 9.155628 4.228670 3.501590 8.108483 25 C 6.047261 8.245357 2.849240 4.820646 7.316196 26 C 3.621656 4.165734 4.410022 11.310548 4.258832 27 C 4.001086 4.543243 5.167538 11.524641 4.470214 28 C 4.963485 4.962369 6.510220 12.848998 5.124926 29 C 5.550920 5.068472 7.178685 13.908862 5.573331 30 C 5.280582 4.723195 6.658417 13.740170 5.399253 31 C 4.366828 4.258929 5.336343 12.503178 4.762325 32 H 2.094521 2.144691 6.882815 10.891484 1.077437 33 H 3.224369 2.146985 6.088951 12.467933 3.140519 34 H 3.497001 5.416925 1.961617 8.143545 4.744203 35 H 5.063491 5.866856 3.314897 10.914437 6.006018 36 H 7.350805 8.954490 3.340548 7.705669 8.581764 37 H 7.624263 9.511516 4.075869 5.620152 8.857421 38 H 8.840901 10.899184 5.825713 3.483120 10.017862 39 H 7.088733 9.347386 4.861809 3.484106 8.221002 40 H 5.505144 7.690797 2.492029 5.632028 6.768405 41 H 3.954682 4.918586 4.919572 10.749647 4.542485 42 H 6.462295 5.754308 8.247161 14.916726 6.339141 43 H 6.035842 5.192057 7.413524 14.629952 6.057763 44 H 3.283720 3.899772 3.763664 10.633859 4.107066 45 H 2.618280 4.195339 2.695619 8.930960 3.814373 46 H 5.622660 7.074592 2.924664 9.531964 6.711086 47 H 6.652015 7.841443 3.442842 10.486274 7.718283 48 H 5.880072 6.795565 4.132832 11.228176 6.761240 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439163 1.547847 0.000000 14 C 4.696057 2.528905 1.560222 0.000000 15 C 5.866767 3.896899 2.549975 1.529058 0.000000 16 C 5.365715 2.892100 2.503824 1.499645 2.477762 17 C 7.054251 4.644500 4.772263 3.903892 4.682958 18 C 6.703040 4.263514 4.238445 3.656525 4.326035 19 C 10.730359 8.836017 8.881285 8.881460 9.192123 20 C 7.544393 5.242686 5.249885 4.912729 5.438205 21 C 8.531241 6.309910 6.508886 6.131035 6.725169 22 C 9.485349 7.381089 7.567878 7.321315 7.829440 23 C 9.563958 7.548660 7.585126 7.508340 7.869318 24 C 8.698368 6.686869 6.541523 6.558261 6.809019 25 C 7.652577 5.486698 5.287329 5.200095 5.508823 26 C 3.289511 2.527679 1.516853 2.516186 3.004278 27 C 4.022405 3.635818 2.525820 3.555064 3.568025 28 C 4.602942 4.770995 3.793498 4.696200 4.572140 29 C 4.614747 5.106150 4.334252 5.072556 5.081151 30 C 3.982061 4.384029 3.832056 4.406773 4.702418 31 C 3.266272 3.081949 2.546910 3.134034 3.707945 32 H 3.123128 4.454047 5.119059 6.635895 7.563718 33 H 1.077244 2.824390 3.702183 4.709049 5.898022 34 H 4.704332 2.636350 1.919525 2.479704 3.009578 35 H 4.634530 2.753615 2.157486 1.089612 2.153875 36 H 7.918900 5.584711 5.822010 4.936899 5.688631 37 H 8.707425 6.489345 6.815444 6.306800 7.009188 38 H 10.311636 8.253838 8.534825 8.253658 8.805333 39 H 9.001798 7.131155 6.870172 7.025387 7.144795 40 H 7.110127 4.980035 4.552574 4.566417 4.737498 41 H 4.530848 3.894654 2.722372 3.780400 3.654376 42 H 5.438132 6.153153 5.413603 6.115846 6.037408 43 H 4.437519 5.042202 4.676269 5.095359 5.453644 44 H 2.639337 1.086296 2.183238 2.663896 4.134571 45 H 3.272496 1.087351 2.157227 2.846412 4.213053 46 H 6.183504 4.174979 2.772046 2.157853 1.088361 47 H 6.752563 4.686186 3.498521 2.163478 1.088354 48 H 5.818317 4.236232 2.805392 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715940 6.598199 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714136 3.015061 2.496367 3.708435 1.398893 22 C 5.964672 4.392389 3.763910 2.446757 2.417182 23 C 6.305755 5.195478 4.257333 1.427017 2.791368 24 C 5.521170 4.938338 3.753447 2.446555 2.417678 25 C 4.140534 3.761287 2.479084 3.709155 1.398279 26 C 3.835225 6.192015 5.722830 10.258404 6.734905 27 C 4.828150 7.187976 6.530393 10.534598 7.363236 28 C 6.071599 8.466954 7.874994 11.877491 8.739433 29 C 6.522905 8.911625 8.507898 12.899062 9.517992 30 C 5.829130 8.135024 7.910538 12.682445 9.047153 31 C 4.500065 6.781971 6.560211 11.426552 7.714736 32 H 7.059078 8.501044 7.732376 10.104211 8.038253 33 H 5.474208 7.182837 7.017737 11.440528 8.010867 34 H 2.470607 4.214451 3.203806 7.088412 3.803001 35 H 2.117625 4.259869 4.326763 9.774130 5.691204 36 H 3.478433 1.076107 2.207416 6.598728 2.934284 37 H 4.825376 2.718521 2.721964 4.570572 2.155799 38 H 6.851485 5.050291 4.634634 2.667511 3.396655 39 H 6.157526 5.876035 4.619403 2.667716 3.397220 40 H 3.756287 4.032604 2.677011 4.580307 2.144386 41 H 4.848020 7.102752 6.268855 9.801708 6.920721 42 H 7.580100 9.971387 9.579908 13.921388 10.586450 43 H 6.474546 8.684550 8.601584 13.555195 9.809011 44 H 3.044654 4.662582 4.599633 9.535510 5.744060 45 H 2.631686 3.929777 3.455141 7.854396 4.314498 46 H 2.745164 4.782456 4.140535 8.473151 5.014450 47 H 2.699101 4.526522 4.395805 9.382166 5.560854 48 H 3.427872 5.713628 5.374997 10.150578 6.475080 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421629 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015566 9.053936 8.999725 7.885247 6.674631 27 C 8.706751 9.619120 9.369612 8.139324 7.047016 28 C 10.083736 11.000607 10.733169 9.484540 8.413110 29 C 10.820434 11.834061 11.694415 10.505345 9.356619 30 C 10.279610 11.387092 11.407792 10.316694 9.085834 31 C 8.923612 10.050478 10.126589 9.085128 7.826130 32 H 8.965333 9.529002 9.243446 8.345552 7.704765 33 H 8.978267 10.028611 10.214836 9.380502 8.252746 34 H 5.149418 6.027774 5.844304 4.703569 3.518123 35 H 6.802451 8.064191 8.377854 7.511513 6.139678 36 H 2.909868 4.235157 5.267307 5.289008 4.294266 37 H 1.080595 2.125993 3.378670 3.863240 3.393426 38 H 2.140088 1.080150 2.152042 3.399719 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286572 9.087276 8.705630 7.418924 6.424043 42 H 11.894998 12.899965 12.734555 11.526078 10.397064 43 H 10.990445 12.148140 12.253612 11.212479 9.951783 44 H 6.707934 7.877699 8.206722 7.445640 6.197805 45 H 5.310369 6.355928 6.568159 5.796773 4.630993 46 H 6.362808 7.338524 7.212656 6.061712 4.842007 47 H 6.749252 7.894678 8.044689 7.085029 5.784455 48 H 7.780738 8.868360 8.852772 7.736732 6.467187 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390003 2.373276 2.711019 2.385951 1.380404 32 H 5.139034 5.138070 5.713500 6.260382 6.255922 33 H 3.393443 4.306828 4.736410 4.447860 3.557554 34 H 3.181755 3.591552 4.973208 5.854978 5.614919 35 H 2.709641 3.938198 4.876653 4.949766 4.038842 36 H 7.235000 8.256655 9.528899 9.938487 9.113454 37 H 8.326208 9.154279 10.513629 11.135706 10.472680 38 H 10.034539 10.646551 12.028946 12.830336 12.335226 39 H 8.101299 8.173121 9.470030 10.584978 10.536369 40 H 5.845863 6.097965 7.446171 8.444961 8.270387 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898797 4.197545 5.176107 5.236882 4.263340 45 H 3.443766 4.433340 5.668865 6.124765 5.451778 46 H 3.360043 3.611772 4.716669 5.485280 5.324356 47 H 3.995971 4.611112 5.522658 5.913013 5.448151 48 H 2.664147 3.038905 3.795323 4.214932 3.949902 31 32 33 34 35 31 C 0.000000 32 H 5.718163 0.000000 33 H 2.931710 4.152732 0.000000 34 H 4.416221 5.387794 5.245909 0.000000 35 H 2.804194 7.004723 4.399330 3.488919 0.000000 36 H 7.763600 9.348430 8.016971 5.250816 5.199752 37 H 9.098599 9.414047 9.050796 5.696945 6.828780 38 H 10.984067 10.350231 10.832983 7.057768 8.936617 39 H 9.377553 8.349944 9.752998 4.964093 8.038099 40 H 7.067438 7.169672 7.724813 2.691305 5.585028 41 H 3.358316 5.064830 5.006068 3.154309 4.414028 42 H 3.376734 6.944026 5.221622 6.904316 5.947109 43 H 2.129375 6.934686 3.784780 6.532455 4.530395 44 H 2.971871 5.153341 2.541460 3.533680 2.451238 45 H 4.131009 4.682109 3.705330 2.395316 3.255528 46 H 4.353271 7.438466 6.391713 2.553101 3.054028 47 H 4.500956 8.579768 6.691607 3.837540 2.508617 48 H 3.199580 7.595495 5.774704 3.652755 2.478191 36 37 38 39 40 36 H 0.000000 37 H 2.263697 0.000000 38 H 4.686247 2.449370 0.000000 39 H 6.303976 4.943485 4.291451 0.000000 40 H 4.768684 4.285771 4.942301 2.466037 0.000000 41 H 8.176006 8.844880 10.138406 7.348746 5.422998 42 H 10.993690 12.213713 13.901013 11.567000 9.466482 43 H 9.610217 11.098946 13.062594 11.485911 9.182584 44 H 5.522612 6.719342 8.685105 7.983286 5.777347 45 H 4.826417 5.502910 7.206482 6.318634 4.272384 46 H 5.800073 6.802255 8.358605 6.287279 3.970757 47 H 5.429692 6.936713 8.818380 7.499617 5.132923 48 H 6.718214 8.072453 9.857067 7.990508 5.625088 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657502 6.246347 4.715464 0.000000 45 H 4.478291 7.181649 6.118512 1.767101 0.000000 46 H 3.371588 6.436952 6.187934 4.651612 4.331815 47 H 4.720293 6.816462 6.074749 4.766781 4.906349 48 H 3.315856 5.104033 4.705316 4.427656 4.776918 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389121 0.0704132 0.0657428 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6404230724 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6005712339 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= -0.000006 0.000011 -0.000012 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1665. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3088 1575. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1665. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 2746 2630. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 A.U. after 3 cycles NFock= 3 Conv=0.63D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000199 0.000005610 0.000002200 2 9 0.000002900 0.000004268 0.000001987 3 9 -0.000002714 -0.000002393 -0.000001272 4 8 -0.000001077 -0.000001317 -0.000000643 5 7 0.000004579 -0.000001152 0.000000038 6 7 0.000004688 -0.000003783 -0.000000830 7 7 0.000007211 -0.000003180 -0.000000188 8 7 -0.000001345 0.000001243 0.000000272 9 7 -0.000003584 -0.000007448 -0.000003258 10 6 0.000006226 -0.000004593 -0.000001119 11 6 0.000006540 -0.000000791 0.000000409 12 6 0.000003103 0.000000534 0.000000608 13 6 0.000000273 0.000000723 0.000000263 14 6 -0.000001123 0.000003164 0.000001091 15 6 -0.000004026 0.000003398 0.000000815 16 6 -0.000001051 0.000003230 0.000001001 17 6 -0.000000318 0.000004023 0.000001473 18 6 -0.000001157 0.000001674 0.000000652 19 6 -0.000003399 -0.000005754 -0.000002842 20 6 -0.000001622 -0.000000252 -0.000000260 21 6 -0.000000876 -0.000000064 -0.000000104 22 6 -0.000001290 -0.000001927 -0.000000951 23 6 -0.000002592 -0.000004023 -0.000001786 24 6 -0.000003429 -0.000004214 -0.000001900 25 6 -0.000002869 -0.000002354 -0.000001261 26 6 0.000000151 0.000000889 0.000000295 27 6 -0.000001307 -0.000000832 -0.000000428 28 6 -0.000001284 -0.000000776 -0.000000413 29 6 -0.000000094 0.000001071 0.000000370 30 6 0.000001335 0.000002745 0.000001270 31 6 0.000001474 0.000002586 0.000001208 32 1 0.000006542 -0.000006675 -0.000001757 33 1 0.000006846 0.000000849 0.000001220 34 1 -0.000001316 -0.000001178 -0.000000609 35 1 -0.000000097 0.000004729 0.000001818 36 1 0.000000137 0.000004805 0.000001852 37 1 0.000000150 0.000001542 0.000000606 38 1 -0.000000807 -0.000001713 -0.000000774 39 1 -0.000004431 -0.000005795 -0.000002791 40 1 -0.000003498 -0.000002500 -0.000001426 41 1 -0.000002281 -0.000002243 -0.000001147 42 1 -0.000000163 0.000001067 0.000000368 43 1 0.000002423 0.000004150 0.000001892 44 1 0.000004044 0.000002348 0.000001396 45 1 0.000003122 0.000000058 0.000000449 46 1 -0.000005016 0.000001750 0.000000058 47 1 -0.000004969 0.000005016 0.000001318 48 1 -0.000004209 0.000003485 0.000000830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007448 RMS 0.000002781 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 0.000000036 Search for a local minimum. Step number 41 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 41 DE= 2.50D-11 DEPred=-1.91D-11 R=-1.31D+00 Trust test=-1.31D+00 RLast= 8.44D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 ITU= 0 Eigenvalues --- 0.00148 0.00239 0.00319 0.00368 0.00692 Eigenvalues --- 0.00847 0.01134 0.01350 0.01686 0.01778 Eigenvalues --- 0.01833 0.01890 0.01949 0.02113 0.02123 Eigenvalues --- 0.02184 0.02193 0.02229 0.02240 0.02244 Eigenvalues --- 0.02249 0.02257 0.02270 0.02275 0.02282 Eigenvalues --- 0.02298 0.02310 0.02315 0.02323 0.02567 Eigenvalues --- 0.02579 0.02669 0.03169 0.03843 0.04702 Eigenvalues --- 0.04836 0.04978 0.05398 0.05453 0.05613 Eigenvalues --- 0.05697 0.05969 0.06009 0.06574 0.06962 Eigenvalues --- 0.07560 0.08307 0.08524 0.09625 0.12757 Eigenvalues --- 0.15504 0.15558 0.15747 0.15896 0.15983 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16016 Eigenvalues --- 0.16052 0.16075 0.16145 0.16424 0.17050 Eigenvalues --- 0.19141 0.19433 0.20658 0.22055 0.22253 Eigenvalues --- 0.22805 0.22935 0.23091 0.23620 0.24016 Eigenvalues --- 0.24219 0.24614 0.24947 0.24996 0.25108 Eigenvalues --- 0.25165 0.25712 0.25828 0.26281 0.26381 Eigenvalues --- 0.29513 0.30047 0.30466 0.31319 0.32707 Eigenvalues --- 0.33708 0.34264 0.34776 0.34957 0.35014 Eigenvalues --- 0.35085 0.35181 0.35366 0.35843 0.35949 Eigenvalues --- 0.35977 0.35993 0.36030 0.36091 0.36199 Eigenvalues --- 0.36403 0.36486 0.36600 0.37067 0.38501 Eigenvalues --- 0.39139 0.40168 0.41366 0.42290 0.42920 Eigenvalues --- 0.43243 0.43909 0.46118 0.46341 0.46876 Eigenvalues --- 0.47245 0.47589 0.47675 0.47993 0.48400 Eigenvalues --- 0.48856 0.49406 0.50269 0.52424 0.52823 Eigenvalues --- 0.53513 0.54002 0.54547 0.55863 0.60179 Eigenvalues --- 0.63717 0.67366 1.28784 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-1.84434217D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58340 0.41660 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001060 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 -0.00000 0.00000 -0.00000 0.00000 3.27146 R2 3.23498 -0.00000 -0.00000 -0.00000 -0.00000 3.23498 R3 2.56207 -0.00000 -0.00000 0.00000 -0.00000 2.56207 R4 2.53989 0.00000 0.00000 -0.00000 0.00000 2.53989 R5 2.65512 -0.00000 0.00000 -0.00000 -0.00000 2.65512 R6 1.83791 0.00000 0.00000 -0.00000 -0.00000 1.83791 R7 2.54863 0.00000 -0.00000 0.00000 0.00000 2.54863 R8 2.53712 -0.00000 -0.00000 0.00000 0.00000 2.53712 R9 2.72579 0.00000 0.00000 0.00000 0.00000 2.72579 R10 2.49241 0.00000 0.00000 0.00000 0.00000 2.49241 R11 2.56234 -0.00000 -0.00000 -0.00000 -0.00000 2.56234 R12 2.49187 -0.00000 0.00000 -0.00000 -0.00000 2.49187 R13 2.45953 0.00000 -0.00000 0.00000 0.00000 2.45953 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19096 0.00000 0.00000 -0.00000 0.00000 2.19096 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92501 0.00000 0.00000 -0.00000 0.00000 2.92501 R19 2.05280 0.00000 -0.00000 0.00000 0.00000 2.05280 R20 2.05480 0.00000 -0.00000 0.00000 0.00000 2.05480 R21 2.94839 -0.00000 -0.00000 0.00000 -0.00000 2.94839 R22 2.86644 -0.00000 -0.00000 0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 0.00000 2.88950 R24 2.83392 -0.00000 0.00000 -0.00000 0.00000 2.83392 R25 2.05907 -0.00000 0.00000 -0.00000 -0.00000 2.05907 R26 2.05670 0.00000 -0.00000 0.00000 -0.00000 2.05670 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 -0.00000 -0.00000 0.00000 0.00000 2.05700 R29 2.58397 -0.00000 -0.00000 0.00000 0.00000 2.58397 R30 2.03355 -0.00000 -0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69667 -0.00000 -0.00000 -0.00000 -0.00000 2.69667 R33 2.64352 -0.00000 0.00000 -0.00000 0.00000 2.64352 R34 2.64236 0.00000 -0.00000 0.00000 0.00000 2.64236 R35 2.60987 -0.00000 -0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 -0.00000 -0.00000 0.00000 -0.00000 2.04203 R37 2.64321 -0.00000 -0.00000 -0.00000 -0.00000 2.64321 R38 2.04119 -0.00000 -0.00000 0.00000 -0.00000 2.04119 R39 2.64087 -0.00000 -0.00000 -0.00000 -0.00000 2.64087 R40 2.61221 0.00000 0.00000 -0.00000 0.00000 2.61221 R41 2.04143 -0.00000 -0.00000 0.00000 -0.00000 2.04143 R42 2.04024 0.00000 -0.00000 0.00000 -0.00000 2.04024 R43 2.62874 -0.00000 -0.00000 -0.00000 -0.00000 2.62874 R44 2.62672 -0.00000 -0.00000 0.00000 -0.00000 2.62672 R45 2.61242 0.00000 -0.00000 0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 -0.00000 0.00000 0.00000 2.04058 A1 1.56208 0.00000 -0.00000 0.00000 0.00000 1.56208 A2 1.85433 0.00000 -0.00000 -0.00000 -0.00000 1.85433 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12737 -0.00000 0.00000 -0.00000 -0.00000 2.12737 A5 2.23743 0.00000 -0.00000 0.00000 0.00000 2.23743 A6 1.78478 -0.00000 0.00000 -0.00000 -0.00000 1.78478 A7 1.78531 0.00000 -0.00000 0.00000 0.00000 1.78531 A8 1.95806 -0.00000 0.00000 -0.00000 0.00000 1.95806 A9 2.01154 -0.00000 -0.00000 0.00000 0.00000 2.01154 A10 2.12122 -0.00000 0.00000 0.00000 0.00000 2.12122 A11 2.15040 0.00000 0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 0.00000 -0.00000 0.00000 0.00000 1.92736 A13 2.13894 -0.00000 0.00000 -0.00000 0.00000 2.13894 A14 2.21680 0.00000 -0.00000 0.00000 -0.00000 2.21680 A15 1.97138 -0.00000 0.00000 0.00000 0.00000 1.97138 A16 1.87805 -0.00000 -0.00000 -0.00000 -0.00000 1.87805 A17 1.88557 0.00000 0.00000 0.00000 0.00000 1.88557 A18 1.93271 0.00000 -0.00000 0.00000 -0.00000 1.93271 A19 1.89600 -0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89845 0.00000 -0.00000 0.00000 -0.00000 1.89845 A21 1.91363 -0.00000 0.00000 -0.00000 0.00000 1.91363 A22 1.92781 -0.00000 -0.00000 -0.00000 -0.00000 1.92781 A23 1.86737 0.00000 -0.00000 0.00000 0.00000 1.86737 A24 1.90082 0.00000 0.00000 -0.00000 0.00000 1.90082 A25 1.93953 0.00000 -0.00000 0.00000 -0.00000 1.93953 A26 1.91474 -0.00000 0.00000 0.00000 0.00000 1.91474 A27 1.94185 -0.00000 -0.00000 0.00000 -0.00000 1.94185 A28 1.91654 0.00000 0.00000 0.00000 0.00000 1.91655 A29 1.87956 0.00000 0.00000 -0.00000 0.00000 1.87956 A30 1.91611 -0.00000 -0.00000 -0.00000 -0.00000 1.91611 A31 1.91165 0.00000 -0.00000 0.00000 -0.00000 1.91165 A32 1.89729 -0.00000 -0.00000 -0.00000 -0.00000 1.89729 A33 1.91840 0.00000 0.00000 0.00000 0.00000 1.91840 A34 1.92619 0.00000 0.00000 0.00000 0.00000 1.92619 A35 1.92875 0.00000 -0.00000 0.00000 -0.00000 1.92875 A36 1.89860 -0.00000 0.00000 -0.00000 -0.00000 1.89860 A37 1.89715 -0.00000 0.00000 -0.00000 -0.00000 1.89715 A38 1.89412 -0.00000 -0.00000 0.00000 -0.00000 1.89412 A39 1.98586 -0.00000 -0.00000 0.00000 -0.00000 1.98586 A40 2.15092 -0.00000 -0.00000 0.00000 -0.00000 2.15092 A41 2.14637 0.00000 0.00000 -0.00000 0.00000 2.14637 A42 1.92942 0.00000 0.00000 -0.00000 0.00000 1.92942 A43 2.10526 0.00000 -0.00000 0.00000 -0.00000 2.10526 A44 2.24839 -0.00000 0.00000 -0.00000 0.00000 2.24839 A45 1.98930 -0.00000 -0.00000 0.00000 -0.00000 1.98930 A46 2.08563 0.00000 0.00000 0.00000 0.00000 2.08563 A47 2.20822 -0.00000 -0.00000 -0.00000 -0.00000 2.20822 A48 2.11560 -0.00000 -0.00000 -0.00000 -0.00000 2.11560 A49 2.09200 0.00000 0.00000 0.00000 0.00000 2.09200 A50 2.07558 -0.00000 -0.00000 0.00000 -0.00000 2.07558 A51 2.10834 -0.00000 0.00000 -0.00000 0.00000 2.10834 A52 2.09869 -0.00000 0.00000 -0.00000 0.00000 2.09869 A53 2.07607 0.00000 -0.00000 0.00000 -0.00000 2.07607 A54 2.08995 0.00000 0.00000 0.00000 0.00000 2.08995 A55 2.09985 -0.00000 -0.00000 -0.00000 -0.00000 2.09985 A56 2.09336 0.00000 0.00000 -0.00000 -0.00000 2.09336 A57 2.09376 -0.00000 -0.00000 -0.00000 -0.00000 2.09376 A58 2.09498 0.00000 0.00000 0.00000 0.00000 2.09498 A59 2.09444 0.00000 -0.00000 -0.00000 -0.00000 2.09444 A60 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A61 2.09333 0.00000 0.00000 -0.00000 0.00000 2.09333 A62 2.10009 -0.00000 -0.00000 -0.00000 -0.00000 2.10009 A63 2.10828 -0.00000 0.00000 -0.00000 0.00000 2.10828 A64 2.08217 0.00000 0.00000 -0.00000 0.00000 2.08217 A65 2.09272 0.00000 -0.00000 0.00000 -0.00000 2.09272 A66 2.10367 -0.00000 0.00000 0.00000 0.00000 2.10367 A67 2.13468 0.00000 -0.00000 -0.00000 -0.00000 2.13468 A68 2.04482 0.00000 0.00000 0.00000 0.00000 2.04482 A69 2.08939 0.00000 -0.00000 -0.00000 -0.00000 2.08939 A70 2.09042 -0.00000 0.00000 -0.00000 0.00000 2.09042 A71 2.10338 -0.00000 -0.00000 0.00000 0.00000 2.10338 A72 2.06839 0.00000 -0.00000 0.00000 0.00000 2.06839 A73 2.07459 -0.00000 0.00000 -0.00000 -0.00000 2.07459 A74 2.14020 -0.00000 -0.00000 0.00000 -0.00000 2.14020 A75 2.06263 -0.00000 -0.00000 0.00000 -0.00000 2.06263 A76 2.09992 -0.00000 0.00000 -0.00000 -0.00000 2.09992 A77 2.12063 0.00000 -0.00000 0.00000 0.00000 2.12063 A78 2.07782 -0.00000 0.00000 -0.00000 -0.00000 2.07782 A79 2.12174 -0.00000 -0.00000 0.00000 -0.00000 2.12174 A80 2.08362 0.00000 0.00000 -0.00000 0.00000 2.08362 A81 2.07383 -0.00000 -0.00000 0.00000 -0.00000 2.07383 A82 2.05767 -0.00000 0.00000 -0.00000 0.00000 2.05767 A83 2.15150 0.00000 -0.00000 -0.00000 -0.00000 2.15150 A84 3.14146 -0.00000 -0.00000 0.00000 -0.00000 3.14146 A85 3.14147 -0.00000 -0.00000 0.00000 -0.00000 3.14147 D1 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D2 3.13292 -0.00000 -0.00000 0.00000 -0.00000 3.13292 D3 0.00533 0.00000 0.00000 0.00000 0.00000 0.00533 D4 -3.12095 0.00000 -0.00000 0.00000 -0.00000 -3.12095 D5 1.24345 0.00000 -0.00000 -0.00000 -0.00000 1.24344 D6 -0.85139 -0.00000 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0.00435 D116 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D117 -0.00453 -0.00000 -0.00000 0.00000 0.00000 -0.00453 D118 3.13423 -0.00000 0.00000 -0.00000 -0.00000 3.13423 D119 3.14144 -0.00000 -0.00000 0.00000 0.00000 3.14144 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12265 0.00000 0.00000 -0.00000 0.00000 3.12265 D122 0.00187 0.00000 -0.00000 0.00000 -0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 -0.00000 0.00000 -0.01617 D124 -3.13695 0.00000 -0.00000 0.00000 0.00000 -3.13695 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-6.544105D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902573 8.103132 6.706886 2 9 0 -1.698126 11.030782 3.033330 3 9 0 2.321037 9.169915 -0.074346 4 8 0 1.177342 8.315328 4.492178 5 7 0 1.079684 11.286607 4.980815 6 7 0 2.365411 11.070293 5.325845 7 7 0 2.158769 13.024913 4.211948 8 7 0 -0.480472 7.326291 6.511771 9 7 0 3.576959 4.014988 12.028688 10 6 0 2.968359 12.140007 4.844452 11 6 0 0.977439 12.448235 4.315458 12 6 0 0.046926 10.313772 5.240816 13 6 0 0.063493 9.133602 4.239441 14 6 0 -1.258093 8.319205 4.395839 15 6 0 -1.262416 7.089523 3.487059 16 6 0 -1.427849 7.895332 5.824282 17 6 0 -2.170523 7.374844 8.072254 18 6 0 -0.877189 7.027848 7.795469 19 6 0 2.820681 4.525152 11.313144 20 6 0 0.069110 6.385340 8.712505 21 6 0 -0.209311 6.270891 10.078625 22 6 0 0.686408 5.659980 10.934119 23 6 0 1.889787 5.153221 10.432608 24 6 0 2.181300 5.264750 9.070418 25 6 0 1.275657 5.875402 8.223231 26 6 0 0.192688 9.629688 2.811837 27 6 0 1.221287 9.171727 1.994930 28 6 0 1.317601 9.628086 0.693552 29 6 0 0.423880 10.533481 0.153342 30 6 0 -0.604497 11.000370 0.960169 31 6 0 -0.698080 10.542394 2.259021 32 1 0 4.029028 12.289371 4.960818 33 1 0 0.037750 12.824091 3.946445 34 1 0 0.992101 7.854233 5.328237 35 1 0 -2.085124 8.974998 4.125268 36 1 0 -2.727361 7.232193 8.981973 37 1 0 -1.127466 6.672795 10.482546 38 1 0 0.464577 5.578175 11.988075 39 1 0 3.110568 4.872122 8.684021 40 1 0 1.494817 5.956524 7.169175 41 1 0 1.937701 8.464916 2.381615 42 1 0 0.534342 10.864945 -0.868186 43 1 0 -1.329093 11.713554 0.596360 44 1 0 -0.907544 10.831496 5.209374 45 1 0 0.199114 9.920978 6.243256 46 1 0 -0.411950 6.452173 3.721626 47 1 0 -2.177909 6.517997 3.627579 48 1 0 -1.197596 7.387351 2.442087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849416 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647114 4.215477 4.784507 0.000000 5 N 5.382584 3.402114 5.619253 3.012773 0.000000 6 N 6.201853 4.665781 5.724986 3.113895 1.348677 7 N 7.487712 4.499037 5.767119 4.818913 2.185701 8 N 2.551103 5.225465 7.390828 2.793796 4.523496 9 N 9.328389 12.568387 13.214918 9.002781 10.430021 10 C 7.364297 5.127049 5.782304 4.237925 2.077012 11 C 6.297090 3.288111 5.641190 4.141511 1.342585 12 C 3.966842 2.903843 5.893297 2.414970 1.442428 13 C 3.993458 2.856098 4.868940 1.405029 2.493534 14 C 2.844634 3.066384 5.789338 2.437342 3.822679 15 C 3.752973 3.991145 5.463770 2.909516 5.033117 16 C 1.731180 4.206365 7.104402 2.955997 4.301152 17 C 1.711879 6.243380 9.474359 4.990957 5.951700 18 C 2.538391 6.274981 8.760770 4.097613 5.467052 19 C 8.171609 11.458541 12.308468 7.974432 9.425854 20 C 3.975452 7.546939 9.488614 4.771184 6.242531 21 C 4.688219 8.631878 10.857709 6.108267 7.266814 22 C 6.059643 9.846521 11.669531 6.985019 8.200940 23 C 6.749051 10.107826 11.256815 6.767215 8.246013 24 C 6.283985 9.205623 9.944675 5.592338 7.362145 25 C 4.971891 7.896607 8.988683 4.459110 6.311324 26 C 5.204078 2.363748 3.615427 2.349602 2.869950 27 C 6.352216 3.613493 2.343365 2.640379 3.661732 28 C 7.503035 4.066538 1.344051 4.021513 4.603034 29 C 7.740855 3.611725 2.347415 4.930862 4.929683 30 C 6.833732 2.344130 3.602713 4.781159 4.368523 31 C 5.531120 1.355791 4.055043 3.669335 3.335036 32 H 8.283746 6.172484 6.164504 4.913731 3.115215 33 H 6.209105 2.657631 5.893485 4.682461 2.125890 34 H 4.138975 4.753355 5.717079 0.972583 3.451024 35 H 2.844841 2.359734 6.090075 3.348652 4.011423 36 H 2.442387 7.132668 10.547891 6.047987 6.851360 37 H 4.410497 8.649192 11.383135 6.625297 7.511845 38 H 6.753078 10.704936 12.721990 8.011773 9.059042 39 H 7.106783 9.642766 9.787920 5.758869 7.680094 40 H 4.915148 7.283420 7.967253 3.582047 5.776768 41 H 6.501316 4.497515 2.583741 2.248333 3.931155 42 H 8.764800 4.498138 2.587584 5.970553 5.889483 43 H 7.269768 2.557575 4.499266 5.745220 5.020751 44 H 3.696844 2.323768 6.411106 3.345478 2.051449 45 H 3.624911 3.890348 6.706619 2.569302 2.057694 46 H 4.223820 4.805378 5.409690 2.567283 5.213663 47 H 3.538351 4.576959 6.401363 3.903286 5.931510 48 H 4.648420 3.724875 4.678756 3.271750 5.180285 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850054 6.687979 0.000000 9 N 9.806798 12.012137 7.606829 0.000000 10 C 1.318929 1.355934 6.151930 10.862761 0.000000 11 C 2.201379 1.318640 5.760521 11.720541 2.082932 12 C 2.440272 3.587302 3.289151 9.910147 3.467998 13 C 3.198417 4.419642 2.953939 9.960774 4.224069 14 C 4.643617 5.818286 2.463278 10.008217 5.715127 15 C 5.691115 6.889037 3.133110 10.287455 6.726765 16 C 4.971684 6.463440 1.301527 8.865655 6.189021 17 C 6.463265 8.097407 2.300812 7.744388 7.715801 18 C 5.740632 7.617312 1.376348 6.843749 7.044920 19 C 8.882224 11.095542 6.465073 1.159408 9.992587 20 C 6.220230 8.288886 2.455740 5.377792 7.515562 21 C 7.228581 9.254325 3.729591 4.819511 8.481786 22 C 7.971404 10.079567 4.867788 3.501338 9.180528 23 C 7.830517 10.036558 5.070831 2.586425 9.011436 24 C 6.910866 9.155620 4.228671 3.501590 8.108478 25 C 6.047256 8.245350 2.849240 4.820646 7.316192 26 C 3.621643 4.165734 4.410021 11.310547 4.258823 27 C 4.001071 4.543246 5.167540 11.524645 4.470204 28 C 4.963466 4.962369 6.510222 12.849003 5.124911 29 C 5.550900 5.068467 7.178686 13.908864 5.573312 30 C 5.280565 4.723185 6.658417 13.740169 5.399234 31 C 4.366813 4.258921 5.336342 12.503175 4.762310 32 H 2.094521 2.144691 6.882820 10.891491 1.077437 33 H 3.224369 2.146985 6.088945 12.467917 3.140519 34 H 3.497003 5.416931 1.961618 8.143546 4.744207 35 H 5.063488 5.866852 3.314896 10.914437 6.006014 36 H 7.350824 8.954496 3.340548 7.705669 8.581780 37 H 7.624287 9.511527 4.075870 5.620151 8.857443 38 H 8.840919 10.899190 5.825713 3.483119 10.017880 39 H 7.088719 9.347372 4.861809 3.484106 8.220989 40 H 5.505129 7.690784 2.492030 5.632028 6.768392 41 H 3.954670 4.918594 4.919575 10.749653 4.542479 42 H 6.462275 5.754301 8.247162 14.916729 6.339121 43 H 6.035824 5.192044 7.413523 14.629949 6.057743 44 H 3.283721 3.899770 3.763654 10.633842 4.107066 45 H 2.618284 4.195339 2.695614 8.930945 3.814376 46 H 5.622658 7.074597 2.924669 9.531975 6.711086 47 H 6.652012 7.841443 3.442847 10.486286 7.718281 48 H 5.880063 6.795565 4.132835 11.228185 6.761234 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439167 1.547847 0.000000 14 C 4.696057 2.528905 1.560222 0.000000 15 C 5.866771 3.896899 2.549975 1.529058 0.000000 16 C 5.365714 2.892101 2.503824 1.499645 2.477762 17 C 7.054252 4.644504 4.772265 3.903892 4.682956 18 C 6.703038 4.263512 4.238445 3.656525 4.326037 19 C 10.730349 8.836006 8.881282 8.881461 9.192131 20 C 7.544388 5.242680 5.249884 4.912729 5.438209 21 C 8.531240 6.309909 6.508888 6.131036 6.725171 22 C 9.485345 7.381085 7.567879 7.321316 7.829444 23 C 9.563950 7.548650 7.585124 7.508341 7.869326 24 C 8.698356 6.686855 6.541519 6.558263 6.809028 25 C 7.652566 5.486685 5.287324 5.200096 5.508832 26 C 3.289517 2.527678 1.516853 2.516186 3.004279 27 C 4.022415 3.635817 2.525820 3.555064 3.568026 28 C 4.602951 4.770995 3.793498 4.696200 4.572141 29 C 4.614751 5.106149 4.334252 5.072556 5.081153 30 C 3.982060 4.384028 3.832056 4.406774 4.702420 31 C 3.266271 3.081948 2.546910 3.134034 3.707947 32 H 3.123128 4.454047 5.119056 6.635893 7.563714 33 H 1.077243 2.824390 3.702191 4.709051 5.898029 34 H 4.704337 2.636348 1.919525 2.479705 3.009579 35 H 4.634528 2.753616 2.157486 1.089612 2.153875 36 H 7.918901 5.584716 5.822013 4.936899 5.688628 37 H 8.707428 6.489348 6.815447 6.306801 7.009187 38 H 10.311635 8.253836 8.534827 8.253659 8.805336 39 H 9.001782 7.131137 6.870165 7.025389 7.144807 40 H 7.110113 4.980017 4.552567 4.566418 4.737510 41 H 4.530859 3.894654 2.722372 3.780400 3.654376 42 H 5.438135 6.153152 5.413603 6.115846 6.037410 43 H 4.437515 5.042201 4.676269 5.095360 5.453646 44 H 2.639335 1.086296 2.183238 2.663894 4.134570 45 H 3.272495 1.087351 2.157227 2.846415 4.213054 46 H 6.183510 4.174979 2.772046 2.157853 1.088361 47 H 6.752565 4.686186 3.498521 2.163478 1.088354 48 H 5.818320 4.236232 2.805391 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715940 6.598199 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714137 3.015061 2.496367 3.708435 1.398893 22 C 5.964672 4.392389 3.763910 2.446757 2.417182 23 C 6.305755 5.195478 4.257333 1.427017 2.791368 24 C 5.521170 4.938339 3.753447 2.446555 2.417678 25 C 4.140534 3.761287 2.479085 3.709155 1.398279 26 C 3.835225 6.192017 5.722831 10.258404 6.734905 27 C 4.828151 7.187978 6.530396 10.534602 7.363239 28 C 6.071599 8.466956 7.874996 11.877496 8.739436 29 C 6.522905 8.911626 8.507899 12.899064 9.517994 30 C 5.829130 8.135024 7.910538 12.682443 9.047152 31 C 4.500064 6.781971 6.560210 11.426549 7.714735 32 H 7.059084 8.501061 7.732389 10.104219 8.038265 33 H 5.474205 7.182831 7.017729 11.440513 8.010857 34 H 2.470609 4.214455 3.203808 7.088413 3.803003 35 H 2.117625 4.259868 4.326762 9.774130 5.691203 36 H 3.478433 1.076107 2.207416 6.598727 2.934284 37 H 4.825376 2.718520 2.721964 4.570572 2.155799 38 H 6.851485 5.050290 4.634634 2.667511 3.396655 39 H 6.157527 5.876036 4.619403 2.667716 3.397220 40 H 3.756287 4.032605 2.677012 4.580307 2.144386 41 H 4.848021 7.102755 6.268858 9.801714 6.920725 42 H 7.580101 9.971387 9.579909 13.921391 10.586451 43 H 6.474546 8.684550 8.601583 13.555191 9.809009 44 H 3.044649 4.662579 4.599625 9.535494 5.744048 45 H 2.631689 3.929785 3.455140 7.854382 4.314491 46 H 2.745163 4.782454 4.140537 8.473161 5.014455 47 H 2.699101 4.526519 4.395808 9.382177 5.560860 48 H 3.427872 5.713626 5.374998 10.150586 6.475084 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421629 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015568 9.053938 8.999724 7.885245 6.674629 27 C 8.706756 9.619125 9.369615 8.139326 7.047017 28 C 10.083740 11.000612 10.733173 9.484543 8.413113 29 C 10.820437 11.834064 11.694416 10.505346 9.356620 30 C 10.279610 11.387092 11.407791 10.316692 9.085832 31 C 8.923611 10.050477 10.126586 9.085124 7.826126 32 H 8.965355 9.529022 9.243456 8.345551 7.704765 33 H 8.978258 10.028600 10.214822 9.380488 8.252733 34 H 5.149423 6.027778 5.844306 4.703567 3.518120 35 H 6.802450 8.064191 8.377853 7.511513 6.139678 36 H 2.909867 4.235156 5.267307 5.289008 4.294267 37 H 1.080595 2.125993 3.378670 3.863240 3.393426 38 H 2.140088 1.080150 2.152042 3.399719 3.862673 39 H 3.863039 3.400031 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286578 9.087283 8.705636 7.418928 6.424046 42 H 11.895001 12.899968 12.734558 11.526080 10.397065 43 H 10.990444 12.148138 12.253609 11.212475 9.951780 44 H 6.707926 7.877688 8.206707 7.445622 6.197788 45 H 5.310368 6.355923 6.568147 5.796755 4.630976 46 H 6.362811 7.338529 7.212666 6.061724 4.842018 47 H 6.749255 7.894683 8.044699 7.085043 5.784468 48 H 7.780740 8.868364 8.852779 7.736740 6.467195 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390002 2.373276 2.711019 2.385951 1.380404 32 H 5.139021 5.138055 5.713478 6.260356 6.255899 33 H 3.393458 4.306847 4.736431 4.447878 3.557567 34 H 3.181755 3.591553 4.973209 5.854979 5.614919 35 H 2.709640 3.938197 4.876653 4.949765 4.038841 36 H 7.235001 8.256657 9.528900 9.938488 9.113454 37 H 8.326211 9.154285 10.513634 11.135710 10.472682 38 H 10.034541 10.646557 12.028951 12.830340 12.335227 39 H 8.101296 8.173122 9.470032 10.584978 10.536366 40 H 5.845859 6.097964 7.446172 8.444961 8.270384 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140641 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898799 4.197547 5.176109 5.236884 4.263343 45 H 3.443766 4.433338 5.668863 6.124763 5.451777 46 H 3.360045 3.611774 4.716672 5.485283 5.324360 47 H 3.995972 4.611113 5.522659 5.913015 5.448153 48 H 2.664148 3.038905 3.795324 4.214935 3.949905 31 32 33 34 35 31 C 0.000000 32 H 5.718146 0.000000 33 H 2.931721 4.152732 0.000000 34 H 4.416220 5.387798 5.245915 0.000000 35 H 2.804193 7.004718 4.399329 3.488920 0.000000 36 H 7.763600 9.348451 8.016963 5.250821 5.199751 37 H 9.098600 9.414077 9.050789 5.696952 6.828780 38 H 10.984067 10.350257 10.832973 7.057773 8.936616 39 H 9.377548 8.349934 9.752981 4.964089 8.038099 40 H 7.067433 7.169660 7.724799 2.691297 5.585028 41 H 3.358316 5.064819 5.006088 3.154310 4.414027 42 H 3.376734 6.943998 5.221641 6.904317 5.947108 43 H 2.129375 6.934661 3.784789 6.532454 4.530394 44 H 2.971874 5.153341 2.541457 3.533677 2.451238 45 H 4.131009 4.682113 3.705326 2.395312 3.255533 46 H 4.353273 7.438465 6.391722 2.553102 3.054028 47 H 4.500957 8.579765 6.691610 3.837542 2.508617 48 H 3.199582 7.595486 5.774714 3.652755 2.478191 36 37 38 39 40 36 H 0.000000 37 H 2.263694 0.000000 38 H 4.686246 2.449370 0.000000 39 H 6.303977 4.943485 4.291451 0.000000 40 H 4.768685 4.285772 4.942300 2.466036 0.000000 41 H 8.176010 8.844887 10.138414 7.348749 5.422998 42 H 10.993690 12.213716 13.901016 11.567002 9.466483 43 H 9.610216 11.098946 13.062592 11.485906 9.182580 44 H 5.522610 6.719339 8.685096 7.983266 5.777328 45 H 4.826426 5.502916 7.206480 6.318611 4.272361 46 H 5.800070 6.802256 8.358609 6.287293 3.970771 47 H 5.429688 6.936712 8.818384 7.499633 5.132940 48 H 6.718212 8.072453 9.857070 7.990519 5.625098 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657504 6.246350 4.715467 0.000000 45 H 4.478289 7.181647 6.118511 1.767101 0.000000 46 H 3.371590 6.436956 6.187938 4.651610 4.331815 47 H 4.720293 6.816464 6.074751 4.766779 4.906351 48 H 3.315855 5.104036 4.705320 4.427657 4.776919 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389122 0.0704132 0.0657428 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6405575515 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6007057097 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= 0.000006 -0.000004 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1665. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 2237 256. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1665. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 2913 933. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000072 0.000005670 0.000002173 2 9 0.000002870 0.000004263 0.000002013 3 9 -0.000002732 -0.000002386 -0.000001241 4 8 -0.000001055 -0.000001339 -0.000000652 5 7 0.000004750 -0.000001359 0.000000172 6 7 0.000004473 -0.000003593 -0.000000881 7 7 0.000007466 -0.000002971 -0.000000317 8 7 -0.000001518 0.000001247 0.000000325 9 7 -0.000003632 -0.000007433 -0.000003311 10 6 0.000006219 -0.000004765 -0.000000987 11 6 0.000006316 -0.000001021 0.000000423 12 6 0.000003154 0.000000639 0.000000619 13 6 0.000000228 0.000000821 0.000000366 14 6 -0.000001124 0.000003155 0.000001059 15 6 -0.000004030 0.000003357 0.000000785 16 6 -0.000000817 0.000003140 0.000001172 17 6 -0.000000235 0.000004012 0.000001537 18 6 -0.000001035 0.000001710 0.000000410 19 6 -0.000003133 -0.000005920 -0.000002585 20 6 -0.000001634 -0.000000248 -0.000000325 21 6 -0.000000871 -0.000000034 -0.000000115 22 6 -0.000001437 -0.000001856 -0.000000852 23 6 -0.000002700 -0.000003958 -0.000001879 24 6 -0.000003433 -0.000004189 -0.000002127 25 6 -0.000002916 -0.000002353 -0.000001269 26 6 0.000000144 0.000000824 0.000000381 27 6 -0.000001255 -0.000000840 -0.000000490 28 6 -0.000001347 -0.000000693 -0.000000494 29 6 -0.000000054 0.000001012 0.000000419 30 6 0.000001375 0.000002731 0.000001207 31 6 0.000001468 0.000002611 0.000001163 32 1 0.000006561 -0.000006649 -0.000001754 33 1 0.000006785 0.000000915 0.000001157 34 1 -0.000001320 -0.000001179 -0.000000622 35 1 -0.000000110 0.000004734 0.000001807 36 1 0.000000104 0.000004809 0.000001881 37 1 0.000000155 0.000001554 0.000000617 38 1 -0.000000785 -0.000001706 -0.000000755 39 1 -0.000004417 -0.000005833 -0.000002780 40 1 -0.000003508 -0.000002524 -0.000001380 41 1 -0.000002271 -0.000002250 -0.000001130 42 1 -0.000000172 0.000001058 0.000000399 43 1 0.000002412 0.000004148 0.000001892 44 1 0.000004083 0.000002335 0.000001407 45 1 0.000003104 0.000000082 0.000000364 46 1 -0.000005025 0.000001762 0.000000059 47 1 -0.000004964 0.000005024 0.000001319 48 1 -0.000004209 0.000003484 0.000000823 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007466 RMS 0.000002782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000127 RMS 0.000000029 Search for a local minimum. Step number 42 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 42 DE= -2.23D-11 DEPred=-6.54D-12 R= 3.40D+00 Trust test= 3.40D+00 RLast= 3.65D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 ITU= 0 0 Eigenvalues --- 0.00199 0.00236 0.00295 0.00354 0.00688 Eigenvalues --- 0.00848 0.01128 0.01348 0.01685 0.01772 Eigenvalues --- 0.01830 0.01884 0.01949 0.02112 0.02123 Eigenvalues --- 0.02184 0.02193 0.02229 0.02239 0.02243 Eigenvalues --- 0.02249 0.02257 0.02270 0.02275 0.02282 Eigenvalues --- 0.02298 0.02310 0.02315 0.02323 0.02564 Eigenvalues --- 0.02571 0.02656 0.03168 0.03817 0.04700 Eigenvalues --- 0.04833 0.04969 0.05396 0.05449 0.05611 Eigenvalues --- 0.05697 0.05960 0.05983 0.06562 0.06893 Eigenvalues --- 0.07548 0.08269 0.08497 0.09619 0.12740 Eigenvalues --- 0.15448 0.15511 0.15734 0.15898 0.15982 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16015 Eigenvalues --- 0.16045 0.16075 0.16145 0.16402 0.17052 Eigenvalues --- 0.19132 0.19431 0.20681 0.22056 0.22255 Eigenvalues --- 0.22764 0.22925 0.23086 0.23617 0.24020 Eigenvalues --- 0.24219 0.24620 0.24947 0.24994 0.25098 Eigenvalues --- 0.25166 0.25716 0.25816 0.26211 0.26359 Eigenvalues --- 0.29464 0.30048 0.30459 0.31298 0.32681 Eigenvalues --- 0.33696 0.34279 0.34773 0.34954 0.35010 Eigenvalues --- 0.35079 0.35163 0.35365 0.35841 0.35949 Eigenvalues --- 0.35977 0.35993 0.36031 0.36087 0.36189 Eigenvalues --- 0.36402 0.36486 0.36590 0.37077 0.38511 Eigenvalues --- 0.39135 0.40142 0.41400 0.42290 0.42909 Eigenvalues --- 0.43227 0.43903 0.46106 0.46322 0.46859 Eigenvalues --- 0.47228 0.47565 0.47643 0.47984 0.48373 Eigenvalues --- 0.48852 0.49369 0.50289 0.52382 0.52739 Eigenvalues --- 0.53462 0.54007 0.54554 0.55861 0.60181 Eigenvalues --- 0.63727 0.67471 1.28784 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-1.60561425D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98816862D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003156 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 0.00000 0.00000 -0.00000 -0.00000 3.27146 R2 3.23498 0.00000 0.00000 0.00000 0.00000 3.23498 R3 2.56207 0.00000 0.00000 0.00000 0.00000 2.56207 R4 2.53989 -0.00000 0.00000 -0.00000 -0.00000 2.53989 R5 2.65512 0.00000 0.00000 -0.00000 -0.00000 2.65512 R6 1.83791 -0.00000 0.00000 0.00000 0.00000 1.83791 R7 2.54863 -0.00000 0.00000 -0.00000 -0.00000 2.54863 R8 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R9 2.72579 -0.00000 0.00000 -0.00000 -0.00000 2.72579 R10 2.49241 -0.00000 0.00000 -0.00000 -0.00000 2.49241 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49187 0.00000 0.00000 -0.00000 -0.00000 2.49187 R13 2.45953 -0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19096 -0.00000 0.00000 -0.00000 -0.00000 2.19096 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92501 0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05480 -0.00000 0.00000 -0.00000 -0.00000 2.05480 R21 2.94839 -0.00000 0.00000 0.00000 0.00000 2.94839 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 -0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05907 -0.00000 0.00000 -0.00000 -0.00000 2.05907 R26 2.05670 -0.00000 0.00000 -0.00000 -0.00000 2.05670 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58397 0.00000 0.00000 -0.00000 -0.00000 2.58397 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69667 0.00000 0.00000 0.00000 0.00000 2.69667 R33 2.64352 0.00000 0.00000 -0.00000 -0.00000 2.64352 R34 2.64236 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.079717D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902562 8.103159 6.706897 2 9 0 -1.698142 11.030768 3.033311 3 9 0 2.321056 9.169919 -0.074333 4 8 0 1.177344 8.315349 4.492190 5 7 0 1.079666 11.286621 4.980821 6 7 0 2.365384 11.070320 5.325891 7 7 0 2.158763 13.024918 4.211951 8 7 0 -0.480471 7.326288 6.511769 9 7 0 3.576955 4.014948 12.028665 10 6 0 2.968341 12.140028 4.844495 11 6 0 0.977433 12.448236 4.315439 12 6 0 0.046906 10.313786 5.240812 13 6 0 0.063489 9.133611 4.239442 14 6 0 -1.258091 8.319203 4.395838 15 6 0 -1.262399 7.089516 3.487065 16 6 0 -1.427847 7.895336 5.824283 17 6 0 -2.170510 7.374871 8.072264 18 6 0 -0.877183 7.027858 7.795471 19 6 0 2.820679 4.525121 11.313125 20 6 0 0.069114 6.385341 8.712503 21 6 0 -0.209285 6.270926 10.078630 22 6 0 0.686431 5.660005 10.934119 23 6 0 1.889787 5.153202 10.432595 24 6 0 2.181278 5.264697 9.070398 25 6 0 1.275638 5.875359 8.223216 26 6 0 0.192687 9.629690 2.811837 27 6 0 1.221294 9.171734 1.994938 28 6 0 1.317611 9.628085 0.693558 29 6 0 0.423884 10.533468 0.153337 30 6 0 -0.604502 11.000352 0.960156 31 6 0 -0.698087 10.542384 2.259010 32 1 0 4.029006 12.289400 4.960888 33 1 0 0.037752 12.824079 3.946393 34 1 0 0.992101 7.854251 5.328247 35 1 0 -2.085127 8.974988 4.125262 36 1 0 -2.727344 7.232228 8.981987 37 1 0 -1.127420 6.672865 10.482560 38 1 0 0.464618 5.578226 11.988080 39 1 0 3.110528 4.872035 8.683991 40 1 0 1.494780 5.956456 7.169155 41 1 0 1.937713 8.464932 2.381631 42 1 0 0.534348 10.864927 -0.868193 43 1 0 -1.329103 11.713527 0.596338 44 1 0 -0.907565 10.831507 5.209355 45 1 0 0.199082 9.920996 6.243255 46 1 0 -0.411928 6.452175 3.721638 47 1 0 -2.177888 6.517984 3.627583 48 1 0 -1.197577 7.387340 2.442091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849408 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647105 4.215477 4.784506 0.000000 5 N 5.382556 3.402128 5.619258 3.012766 0.000000 6 N 6.201813 4.665804 5.725024 3.113898 1.348677 7 N 7.487689 4.499060 5.767112 4.818895 2.185701 8 N 2.551103 5.225472 7.390823 2.793795 4.523502 9 N 9.328388 12.568404 13.214899 9.002779 10.430042 10 C 7.364262 5.127075 5.782334 4.237918 2.077012 11 C 6.297073 3.288126 5.641168 4.141492 1.342585 12 C 3.966817 2.903845 5.893297 2.414969 1.442428 13 C 3.993447 2.856099 4.868940 1.405029 2.493534 14 C 2.844636 3.066384 5.789338 2.437343 3.822680 15 C 3.752988 3.991144 5.463769 2.909517 5.033117 16 C 1.731180 4.206366 7.104400 2.955994 4.301147 17 C 1.711879 6.243377 9.474355 4.990947 5.951677 18 C 2.538391 6.274985 8.760763 4.097607 5.467045 19 C 8.171609 11.458556 12.308451 7.974430 9.425873 20 C 3.975452 7.546947 9.488603 4.771179 6.242533 21 C 4.688220 8.631878 10.857691 6.108250 7.266791 22 C 6.059644 9.846524 11.669511 6.985005 8.200926 23 C 6.749051 10.107839 11.256799 6.767212 8.246027 24 C 6.283983 9.205645 9.944667 5.592347 7.362184 25 C 4.971889 7.896627 8.988678 4.459122 6.311361 26 C 5.204071 2.363748 3.615427 2.349601 2.869956 27 C 6.352212 3.613493 2.343365 2.640378 3.661736 28 C 7.503033 4.066538 1.344051 4.021512 4.603041 29 C 7.740852 3.611724 2.347415 4.930862 4.929695 30 C 6.833728 2.344130 3.602712 4.781159 4.368538 31 C 5.531114 1.355791 4.055043 3.669335 3.335049 32 H 8.283707 6.172513 6.164552 4.913728 3.115215 33 H 6.209100 2.657633 5.893437 4.682437 2.125889 34 H 4.138965 4.753357 5.717077 0.972583 3.451020 35 H 2.844842 2.359735 6.090077 3.348653 4.011427 36 H 2.442388 7.132665 10.547887 6.047976 6.851332 37 H 4.410499 8.649182 11.383112 6.625271 7.511797 38 H 6.753081 10.704935 12.721966 8.011753 9.059014 39 H 7.106780 9.642795 9.787917 5.758890 7.680155 40 H 4.915144 7.283447 7.967257 3.582078 5.776832 41 H 6.501313 4.497515 2.583741 2.248332 3.931153 42 H 8.764799 4.498138 2.587583 5.970552 5.889496 43 H 7.269764 2.557575 4.499266 5.745220 5.020768 44 H 3.696827 2.323765 6.411101 3.345478 2.051449 45 H 3.624872 3.890346 6.706624 2.569305 2.057692 46 H 4.223834 4.805377 5.409688 2.567286 5.213661 47 H 3.538376 4.576958 6.401362 3.903288 5.931511 48 H 4.648434 3.724872 4.678755 3.271752 5.180288 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850049 6.687982 0.000000 9 N 9.806802 12.012154 7.606828 0.000000 10 C 1.318929 1.355934 6.151926 10.862764 0.000000 11 C 2.201379 1.318640 5.760529 11.720568 2.082932 12 C 2.440271 3.587302 3.289164 9.910174 3.467998 13 C 3.198427 4.419638 2.953942 9.960780 4.224073 14 C 4.643621 5.818287 2.463277 10.008213 5.715131 15 C 5.691124 6.889035 3.133098 10.287432 6.726770 16 C 4.971672 6.463436 1.301527 8.865653 6.189011 17 C 6.463223 8.097386 2.300812 7.744388 7.715763 18 C 5.740607 7.617304 1.376347 6.843749 7.044898 19 C 8.882224 11.095556 6.465072 1.159408 9.992587 20 C 6.220212 8.288883 2.455740 5.377791 7.515546 21 C 7.228530 9.254296 3.729589 4.819511 8.481736 22 C 7.971362 10.079546 4.867786 3.501338 9.180486 23 C 7.830512 10.036567 5.070829 2.586425 9.011431 24 C 6.910897 9.155656 4.228670 3.501590 8.108508 25 C 6.047285 8.245383 2.849240 4.820646 7.316220 26 C 3.621670 4.165735 4.410022 11.310549 4.258843 27 C 4.001102 4.543239 5.167537 11.524637 4.470225 28 C 4.963505 4.962368 6.510219 12.848992 5.124943 29 C 5.550941 5.068479 7.178685 13.908859 5.573352 30 C 5.280602 4.723206 6.658418 13.740173 5.399273 31 C 4.366844 4.258938 5.336345 12.503182 4.762341 32 H 2.094521 2.144691 6.882811 10.891482 1.077437 33 H 3.224369 2.146985 6.088959 12.467954 3.140519 34 H 3.497001 5.416920 1.961616 8.143545 4.744199 35 H 5.063494 5.866861 3.314897 10.914437 6.006023 36 H 7.350773 8.954470 3.340548 7.705668 8.581734 37 H 7.624207 9.511472 4.075866 5.620152 8.857364 38 H 8.840859 10.899153 5.825711 3.483120 10.017819 39 H 7.088781 9.347433 4.861809 3.484106 8.221050 40 H 5.505196 7.690844 2.492031 5.632028 6.768455 41 H 3.954695 4.918578 4.919569 10.749639 4.542490 42 H 6.462318 5.754316 8.247160 14.916722 6.339164 43 H 6.035861 5.192072 7.413526 14.629956 6.057785 44 H 3.283718 3.899773 3.763675 10.633879 4.107066 45 H 2.618275 4.195340 2.695627 8.930980 3.814371 46 H 5.622664 7.074589 2.924654 9.531944 6.711087 47 H 6.652018 7.841443 3.442835 10.486257 7.718285 48 H 5.880079 6.795565 4.132825 11.228160 6.761246 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439158 1.547846 0.000000 14 C 4.696057 2.528904 1.560222 0.000000 15 C 5.866765 3.896899 2.549975 1.529057 0.000000 16 C 5.365714 2.892099 2.503823 1.499645 2.477762 17 C 7.054241 4.644489 4.772257 3.903893 4.682963 18 C 6.703039 4.263513 4.238443 3.656524 4.326033 19 C 10.730374 8.836031 8.881287 8.881457 9.192109 20 C 7.544396 5.242691 5.249885 4.912727 5.438198 21 C 8.531227 6.309900 6.508878 6.131032 6.725167 22 C 9.485340 7.381085 7.567872 7.321312 7.829435 23 C 9.563969 7.548672 7.585128 7.508337 7.869306 24 C 8.698397 6.686896 6.541533 6.558260 6.809001 25 C 7.652605 5.486725 5.287340 5.200094 5.508806 26 C 3.289506 2.527679 1.516853 2.516186 3.004278 27 C 4.022395 3.635818 2.525820 3.555064 3.568025 28 C 4.602933 4.770996 3.793498 4.696200 4.572140 29 C 4.614743 5.106151 4.334252 5.072556 5.081151 30 C 3.982061 4.384030 3.832056 4.406773 4.702418 31 C 3.266273 3.081949 2.546910 3.134034 3.707945 32 H 3.123128 4.454047 5.119063 6.635897 7.563723 33 H 1.077244 2.824390 3.702175 4.709047 5.898016 34 H 4.704328 2.636352 1.919525 2.479703 3.009575 35 H 4.634533 2.753615 2.157487 1.089612 2.153875 36 H 7.918888 5.584698 5.822004 4.936900 5.688638 37 H 8.707393 6.489319 6.815427 6.306796 7.009192 38 H 10.311617 8.253826 8.534815 8.253655 8.805331 39 H 9.001842 7.131193 6.870189 7.025387 7.144772 40 H 7.110172 4.980077 4.552595 4.566416 4.737473 41 H 4.530835 3.894654 2.722372 3.780401 3.654377 42 H 5.438128 6.153153 5.413603 6.115846 6.037408 43 H 4.437524 5.042203 4.676269 5.095359 5.453643 44 H 2.639340 1.086296 2.183238 2.663898 4.134572 45 H 3.272498 1.087351 2.157226 2.846409 4.213050 46 H 6.183500 4.174980 2.772046 2.157853 1.088361 47 H 6.752562 4.686185 3.498521 2.163478 1.088354 48 H 5.818313 4.236232 2.805391 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715939 6.598199 5.684343 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714135 3.015063 2.496367 3.708436 1.398893 22 C 5.964671 4.392391 3.763910 2.446757 2.417182 23 C 6.305754 5.195478 4.257332 1.427017 2.791367 24 C 5.521169 4.938337 3.753446 2.446555 2.417678 25 C 4.140534 3.761285 2.479084 3.709155 1.398279 26 C 3.835224 6.192011 5.722828 10.258405 6.734904 27 C 4.828149 7.187972 6.530390 10.534594 7.363232 28 C 6.071598 8.466952 7.874991 11.877486 8.739429 29 C 6.522904 8.911623 8.507896 12.899059 9.517990 30 C 5.829130 8.135021 7.910537 12.682447 9.047153 31 C 4.500064 6.781967 6.560211 11.426555 7.714737 32 H 7.059072 8.501015 7.732359 10.104207 8.038238 33 H 5.474209 7.182835 7.017742 11.440548 8.010877 34 H 2.470605 4.214445 3.203801 7.088411 3.802998 35 H 2.117625 4.259869 4.326763 9.774130 5.691204 36 H 3.478433 1.076107 2.207416 6.598727 2.934284 37 H 4.825374 2.718525 2.721963 4.570572 2.155799 38 H 6.851483 5.050293 4.634634 2.667511 3.396655 39 H 6.157526 5.876033 4.619402 2.667716 3.397220 40 H 3.756286 4.032600 2.677010 4.580308 2.144386 41 H 4.848019 7.102748 6.268850 9.801700 6.920715 42 H 7.580100 9.971385 9.579906 13.921385 10.586447 43 H 6.474546 8.684548 8.601584 13.555198 9.809012 44 H 3.044657 4.662576 4.599638 9.535530 5.744071 45 H 2.631680 3.929758 3.455137 7.854414 4.314503 46 H 2.745163 4.782460 4.140530 8.473132 5.014439 47 H 2.699102 4.526533 4.395805 9.382150 5.560848 48 H 3.427872 5.713633 5.374994 10.150563 6.475073 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015558 9.053929 8.999725 7.885255 6.674639 27 C 8.706741 9.619110 9.369607 8.139327 7.047020 28 C 10.083726 11.000597 10.733164 9.484542 8.413113 29 C 10.820426 11.834053 11.694412 10.505349 9.356624 30 C 10.279603 11.387087 11.407793 10.316702 9.085842 31 C 8.923606 10.050473 10.126592 9.085137 7.826139 32 H 8.965291 9.528965 9.243439 8.345575 7.704786 33 H 8.978262 10.028612 10.214853 9.380533 8.252775 34 H 5.149407 6.027765 5.844303 4.703576 3.518132 35 H 6.802450 8.064191 8.377854 7.511514 6.139680 36 H 2.909871 4.235158 5.267306 5.289005 4.294263 37 H 1.080595 2.125994 3.378671 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399719 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286559 9.087264 8.705623 7.418924 6.424044 42 H 11.894989 12.899957 12.734552 11.526081 10.397067 43 H 10.990440 12.148136 12.253615 11.212488 9.951791 44 H 6.707931 7.877702 8.206739 7.445669 6.197833 45 H 5.310356 6.355923 6.568175 5.796806 4.631026 46 H 6.362803 7.338515 7.212639 6.061688 4.841983 47 H 6.749255 7.894677 8.044675 7.085005 5.784432 48 H 7.780735 8.868354 8.852759 7.736713 6.467170 26 27 28 29 30 26 C 0.000000 27 C 1.391072 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390002 2.373276 2.711019 2.385951 1.380404 32 H 5.139048 5.138088 5.713524 6.260411 6.255948 33 H 3.393427 4.306806 4.736386 4.447839 3.557539 34 H 3.181755 3.591551 4.973207 5.854978 5.614919 35 H 2.709642 3.938199 4.876654 4.949766 4.038842 36 H 7.234995 8.256651 9.528896 9.938485 9.113451 37 H 8.326193 9.154263 10.513613 11.135692 10.472667 38 H 10.034528 10.646537 12.028932 12.830325 12.335217 39 H 8.101313 8.173130 9.470037 10.584986 10.536382 40 H 5.845880 6.097977 7.446181 8.444972 8.270401 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898795 4.197543 5.176104 5.236879 4.263338 45 H 3.443767 4.433341 5.668866 6.124766 5.451779 46 H 3.360044 3.611774 4.716671 5.485281 5.324357 47 H 3.995971 4.611113 5.522658 5.913013 5.448150 48 H 2.664147 3.038905 3.795323 4.214932 3.949902 31 32 33 34 35 31 C 0.000000 32 H 5.718183 0.000000 33 H 2.931698 4.152732 0.000000 34 H 4.416221 5.387791 5.245903 0.000000 35 H 2.804194 7.004728 4.399332 3.488919 0.000000 36 H 7.763596 9.348395 8.016967 5.250810 5.199753 37 H 9.098586 9.413982 9.050776 5.696928 6.828778 38 H 10.984059 10.350177 10.832975 7.057756 8.936616 39 H 9.377568 8.349994 9.753041 4.964108 8.038101 40 H 7.067455 7.169722 7.724855 2.691329 5.585029 41 H 3.358316 5.064842 5.006046 3.154308 4.414028 42 H 3.376734 6.944057 5.221601 6.904315 5.947109 43 H 2.129375 6.934713 3.784771 6.532454 4.530395 44 H 2.971869 5.153340 2.541465 3.533684 2.451240 45 H 4.131010 4.682106 3.705333 2.395320 3.255524 46 H 4.353271 7.438469 6.391705 2.553097 3.054028 47 H 4.500955 8.579772 6.691603 3.837538 2.508617 48 H 3.199579 7.595505 5.774694 3.652751 2.478192 36 37 38 39 40 36 H 0.000000 37 H 2.263705 0.000000 38 H 4.686251 2.449370 0.000000 39 H 6.303973 4.943485 4.291451 0.000000 40 H 4.768678 4.285771 4.942301 2.466037 0.000000 41 H 8.176002 8.844863 10.138390 7.348751 5.423009 42 H 10.993688 12.213699 13.901001 11.567008 9.466492 43 H 9.610215 11.098934 13.062586 11.485925 9.182598 44 H 5.522604 6.719325 8.685101 7.983325 5.777387 45 H 4.826396 5.502878 7.206468 6.318680 4.272435 46 H 5.800078 6.802257 8.358600 6.287248 3.970724 47 H 5.429705 6.936727 8.818385 7.499584 5.132888 48 H 6.718221 8.072456 9.857064 7.990485 5.625064 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517424 0.000000 44 H 4.657500 6.246344 4.715462 0.000000 45 H 4.478292 7.181650 6.118512 1.767101 0.000000 46 H 3.371591 6.436953 6.187935 4.651613 4.331813 47 H 4.720294 6.816461 6.074747 4.766782 4.906346 48 H 3.315856 5.104033 4.705316 4.427657 4.776915 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389120 0.0704131 0.0657429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6404492548 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6005974173 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= -0.000005 0.000013 -0.000014 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 371. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1301 829. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 2746 2630. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000156 0.000005584 0.000002242 2 9 0.000002894 0.000004273 0.000001989 3 9 -0.000002729 -0.000002394 -0.000001246 4 8 -0.000000962 -0.000001291 -0.000000724 5 7 0.000004625 -0.000001108 0.000000004 6 7 0.000005013 -0.000003907 -0.000000757 7 7 0.000007168 -0.000003321 -0.000000107 8 7 -0.000001292 0.000001194 0.000000379 9 7 -0.000003663 -0.000007395 -0.000003331 10 6 0.000006012 -0.000004495 -0.000001197 11 6 0.000006595 -0.000000539 0.000000307 12 6 0.000002975 0.000000418 0.000000622 13 6 0.000000231 0.000000585 0.000000353 14 6 -0.000001066 0.000003204 0.000001046 15 6 -0.000004031 0.000003374 0.000000802 16 6 -0.000001082 0.000003250 0.000001039 17 6 -0.000000258 0.000003981 0.000001425 18 6 -0.000001199 0.000001704 0.000000684 19 6 -0.000003047 -0.000005980 -0.000002513 20 6 -0.000001624 -0.000000259 -0.000000265 21 6 -0.000000904 -0.000000026 -0.000000211 22 6 -0.000001534 -0.000001841 -0.000000870 23 6 -0.000002684 -0.000003956 -0.000001921 24 6 -0.000003355 -0.000004187 -0.000002123 25 6 -0.000002970 -0.000002298 -0.000001258 26 6 0.000000207 0.000000875 0.000000368 27 6 -0.000001159 -0.000000888 -0.000000571 28 6 -0.000001347 -0.000000734 -0.000000404 29 6 -0.000000041 0.000001022 0.000000400 30 6 0.000001389 0.000002757 0.000001172 31 6 0.000001281 0.000002758 0.000001170 32 1 0.000006506 -0.000006714 -0.000001760 33 1 0.000006836 0.000000848 0.000001236 34 1 -0.000001371 -0.000001219 -0.000000533 35 1 -0.000000127 0.000004767 0.000001798 36 1 0.000000141 0.000004843 0.000001813 37 1 0.000000174 0.000001487 0.000000609 38 1 -0.000000799 -0.000001741 -0.000000723 39 1 -0.000004389 -0.000005802 -0.000002776 40 1 -0.000003468 -0.000002501 -0.000001403 41 1 -0.000002306 -0.000002245 -0.000001148 42 1 -0.000000180 0.000001069 0.000000388 43 1 0.000002430 0.000004142 0.000001905 44 1 0.000004012 0.000002351 0.000001375 45 1 0.000003129 0.000000068 0.000000507 46 1 -0.000005001 0.000001756 0.000000071 47 1 -0.000004970 0.000005023 0.000001327 48 1 -0.000004220 0.000003506 0.000000815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007395 RMS 0.000002781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000338 RMS 0.000000069 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= 2.32D-11 DEPred=-1.08D-11 R=-2.15D+00 Trust test=-2.15D+00 RLast= 9.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 ITU= -1 0 0 Eigenvalues --- 0.00128 0.00240 0.00326 0.00383 0.00695 Eigenvalues --- 0.00849 0.01142 0.01358 0.01686 0.01782 Eigenvalues --- 0.01834 0.01896 0.01950 0.02113 0.02123 Eigenvalues --- 0.02184 0.02193 0.02229 0.02240 0.02243 Eigenvalues --- 0.02250 0.02257 0.02271 0.02276 0.02282 Eigenvalues --- 0.02298 0.02311 0.02316 0.02323 0.02568 Eigenvalues --- 0.02579 0.02672 0.03168 0.03846 0.04704 Eigenvalues --- 0.04839 0.04980 0.05400 0.05456 0.05612 Eigenvalues --- 0.05697 0.05971 0.06020 0.06575 0.06980 Eigenvalues --- 0.07558 0.08313 0.08525 0.09623 0.12758 Eigenvalues --- 0.15446 0.15576 0.15750 0.15899 0.15983 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16017 Eigenvalues --- 0.16046 0.16076 0.16148 0.16431 0.17048 Eigenvalues --- 0.19145 0.19450 0.20709 0.22056 0.22260 Eigenvalues --- 0.22810 0.22942 0.23096 0.23621 0.24019 Eigenvalues --- 0.24225 0.24618 0.24947 0.24996 0.25100 Eigenvalues --- 0.25166 0.25714 0.25833 0.26285 0.26381 Eigenvalues --- 0.29524 0.30040 0.30507 0.31385 0.32707 Eigenvalues --- 0.33716 0.34237 0.34792 0.34958 0.35014 Eigenvalues --- 0.35086 0.35181 0.35367 0.35845 0.35950 Eigenvalues --- 0.35980 0.35993 0.36032 0.36093 0.36198 Eigenvalues --- 0.36402 0.36487 0.36615 0.37074 0.38505 Eigenvalues --- 0.39156 0.40153 0.41413 0.42304 0.42918 Eigenvalues --- 0.43233 0.43933 0.46118 0.46350 0.46895 Eigenvalues --- 0.47260 0.47595 0.47726 0.47998 0.48378 Eigenvalues --- 0.48850 0.49410 0.50295 0.52411 0.52904 Eigenvalues --- 0.53575 0.54020 0.54553 0.55856 0.60180 Eigenvalues --- 0.63683 0.67402 1.28851 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-8.20422662D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.30562 0.69438 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002186 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 -0.00000 0.00000 -0.00000 0.00000 3.27146 R2 3.23498 -0.00000 -0.00000 -0.00000 -0.00000 3.23498 R3 2.56207 -0.00000 -0.00000 0.00000 -0.00000 2.56207 R4 2.53989 -0.00000 0.00000 -0.00000 0.00000 2.53989 R5 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R6 1.83791 0.00000 -0.00000 0.00000 0.00000 1.83791 R7 2.54863 0.00000 0.00000 0.00000 0.00000 2.54863 R8 2.53712 0.00000 -0.00000 0.00000 0.00000 2.53712 R9 2.72579 0.00000 0.00000 0.00000 0.00000 2.72579 R10 2.49241 0.00000 0.00000 -0.00000 0.00000 2.49241 R11 2.56234 -0.00000 -0.00000 -0.00000 -0.00000 2.56234 R12 2.49187 -0.00000 0.00000 -0.00000 -0.00000 2.49187 R13 2.45953 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-0.00000 0.00000 -0.00000 -3.13370 D99 3.14001 0.00000 0.00000 0.00000 0.00000 3.14001 D100 0.00536 -0.00000 0.00000 -0.00000 0.00000 0.00536 D101 3.13376 -0.00000 0.00000 -0.00000 0.00000 3.13376 D102 -0.00917 0.00000 0.00000 0.00000 0.00000 -0.00917 D103 -0.00150 -0.00000 0.00000 0.00000 0.00000 -0.00150 D104 3.13875 0.00000 0.00000 0.00000 0.00000 3.13876 D105 0.02865 0.00000 -0.00000 -0.00000 -0.00000 0.02865 D106 -3.13394 -0.00000 -0.00000 0.00000 -0.00000 -3.13394 D107 -3.11940 0.00000 -0.00000 -0.00000 -0.00000 -3.11940 D108 0.00120 -0.00000 -0.00000 -0.00000 -0.00000 0.00120 D109 3.14133 0.00000 -0.00000 0.00000 0.00000 3.14133 D110 -0.00129 0.00000 0.00000 -0.00000 -0.00000 -0.00129 D111 0.00109 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D112 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D113 -3.13827 -0.00000 -0.00000 -0.00000 -0.00000 -3.13827 D114 -0.00100 -0.00000 0.00000 -0.00000 0.00000 -0.00100 D115 0.00435 -0.00000 -0.00000 0.00000 -0.00000 0.00435 D116 -3.14157 -0.00000 -0.00000 0.00000 0.00000 -3.14157 D117 -0.00453 -0.00000 0.00000 -0.00000 0.00000 -0.00453 D118 3.13423 -0.00000 0.00000 0.00000 0.00000 3.13423 D119 3.14144 -0.00000 -0.00000 -0.00000 -0.00000 3.14144 D120 -0.00298 -0.00000 -0.00000 0.00000 0.00000 -0.00298 D121 3.12265 0.00000 0.00000 0.00000 0.00000 3.12265 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 0.00000 0.00000 -0.01617 D124 -3.13695 0.00000 0.00000 -0.00000 -0.00000 -3.13695 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-3.041975D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902570 8.103142 6.706890 2 9 0 -1.698131 11.030778 3.033324 3 9 0 2.321044 9.169915 -0.074341 4 8 0 1.177343 8.315336 4.492183 5 7 0 1.079678 11.286613 4.980817 6 7 0 2.365402 11.070303 5.325859 7 7 0 2.158766 13.024916 4.211948 8 7 0 -0.480472 7.326291 6.511771 9 7 0 3.576958 4.014973 12.028680 10 6 0 2.968353 12.140015 4.844464 11 6 0 0.977437 12.448237 4.315451 12 6 0 0.046919 10.313778 5.240815 13 6 0 0.063492 9.133606 4.239442 14 6 0 -1.258092 8.319205 4.395839 15 6 0 -1.262411 7.089521 3.487062 16 6 0 -1.427848 7.895334 5.824283 17 6 0 -2.170519 7.374853 8.072258 18 6 0 -0.877187 7.027852 7.795470 19 6 0 2.820680 4.525140 11.313137 20 6 0 0.069111 6.385340 8.712505 21 6 0 -0.209304 6.270900 10.078627 22 6 0 0.686414 5.659985 10.934118 23 6 0 1.889787 5.153214 10.432603 24 6 0 2.181293 5.264734 9.070412 25 6 0 1.275652 5.875389 8.223227 26 6 0 0.192688 9.629688 2.811837 27 6 0 1.221289 9.171729 1.994933 28 6 0 1.317605 9.628085 0.693554 29 6 0 0.423882 10.533475 0.153340 30 6 0 -0.604498 11.000363 0.960165 31 6 0 -0.698082 10.542390 2.259018 32 1 0 4.029021 12.289382 4.960838 33 1 0 0.037750 12.824088 3.946427 34 1 0 0.992101 7.854239 5.328241 35 1 0 -2.085125 8.974995 4.125267 36 1 0 -2.727356 7.232204 8.981978 37 1 0 -1.127452 6.672814 10.482551 38 1 0 0.464589 5.578187 11.988076 39 1 0 3.110557 4.872096 8.684011 40 1 0 1.494806 5.956505 7.169169 41 1 0 1.937705 8.464921 2.381621 42 1 0 0.534345 10.864937 -0.868189 43 1 0 -1.329095 11.713544 0.596352 44 1 0 -0.907551 10.831501 5.209367 45 1 0 0.199104 9.920986 6.243256 46 1 0 -0.411943 6.452175 3.721631 47 1 0 -2.177903 6.517993 3.627582 48 1 0 -1.197591 7.387348 2.442089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849414 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647111 4.215477 4.784506 0.000000 5 N 5.382576 3.402118 5.619254 3.012771 0.000000 6 N 6.201840 4.665788 5.724998 3.113896 1.348677 7 N 7.487705 4.499044 5.767117 4.818907 2.185701 8 N 2.551103 5.225468 7.390826 2.793795 4.523498 9 N 9.328389 12.568393 13.214910 9.002780 10.430030 10 C 7.364286 5.127057 5.782314 4.237923 2.077012 11 C 6.297085 3.288115 5.641184 4.141505 1.342585 12 C 3.966834 2.903843 5.893297 2.414970 1.442428 13 C 3.993455 2.856098 4.868940 1.405029 2.493534 14 C 2.844635 3.066384 5.789338 2.437343 3.822680 15 C 3.752978 3.991145 5.463769 2.909516 5.033117 16 C 1.731180 4.206366 7.104401 2.955996 4.301151 17 C 1.711879 6.243380 9.474357 4.990954 5.951693 18 C 2.538391 6.274983 8.760767 4.097610 5.467051 19 C 8.171609 11.458547 12.308462 7.974431 9.425862 20 C 3.975452 7.546942 9.488610 4.771182 6.242533 21 C 4.688219 8.631880 10.857703 6.108262 7.266810 22 C 6.059643 9.846523 11.669524 6.985014 8.200939 23 C 6.749051 10.107831 11.256809 6.767214 8.246019 24 C 6.283984 9.205630 9.944670 5.592340 7.362158 25 C 4.971890 7.896614 8.988680 4.459113 6.311336 26 C 5.204076 2.363748 3.615427 2.349602 2.869952 27 C 6.352215 3.613493 2.343365 2.640378 3.661733 28 C 7.503035 4.066538 1.344051 4.021512 4.603036 29 C 7.740854 3.611725 2.347415 4.930862 4.929687 30 C 6.833731 2.344130 3.602713 4.781159 4.368528 31 C 5.531118 1.355791 4.055043 3.669335 3.335040 32 H 8.283734 6.172493 6.164519 4.913730 3.115215 33 H 6.209104 2.657631 5.893471 4.682453 2.125890 34 H 4.138971 4.753355 5.717078 0.972583 3.451023 35 H 2.844842 2.359734 6.090076 3.348653 4.011424 36 H 2.442387 7.132668 10.547889 6.047983 6.851352 37 H 4.410498 8.649191 11.383128 6.625290 7.511834 38 H 6.753079 10.704938 12.721983 8.011767 9.059037 39 H 7.106782 9.642775 9.787917 5.758875 7.680113 40 H 4.915147 7.283428 7.967252 3.582056 5.776787 41 H 6.501315 4.497515 2.583741 2.248332 3.931154 42 H 8.764800 4.498138 2.587584 5.970553 5.889487 43 H 7.269767 2.557575 4.499266 5.745220 5.020757 44 H 3.696839 2.323767 6.411105 3.345478 2.051449 45 H 3.624899 3.890347 6.706621 2.569303 2.057693 46 H 4.223824 4.805378 5.409688 2.567284 5.213663 47 H 3.538358 4.576959 6.401362 3.903287 5.931510 48 H 4.648424 3.724873 4.678755 3.271751 5.180286 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850053 6.687981 0.000000 9 N 9.806802 12.012145 7.606829 0.000000 10 C 1.318929 1.355934 6.151930 10.862765 0.000000 11 C 2.201379 1.318640 5.760524 11.720552 2.082932 12 C 2.440272 3.587302 3.289156 9.910158 3.467998 13 C 3.198420 4.419641 2.953940 9.960777 4.224070 14 C 4.643618 5.818286 2.463278 10.008215 5.715128 15 C 5.691118 6.889036 3.133106 10.287447 6.726767 16 C 4.971680 6.463438 1.301527 8.865654 6.189018 17 C 6.463253 8.097401 2.300812 7.744389 7.715790 18 C 5.740625 7.617311 1.376348 6.843749 7.044915 19 C 8.882226 11.095549 6.465073 1.159408 9.992590 20 C 6.220226 8.288887 2.455740 5.377792 7.515559 21 C 7.228568 9.254319 3.729590 4.819511 8.481773 22 C 7.971394 10.079563 4.867787 3.501338 9.180518 23 C 7.830517 10.036563 5.070830 2.586426 9.011437 24 C 6.910876 9.155632 4.228671 3.501590 8.108488 25 C 6.047266 8.245361 2.849240 4.820646 7.316201 26 C 3.621652 4.165734 4.410022 11.310548 4.258829 27 C 4.001081 4.543244 5.167539 11.524642 4.470211 28 C 4.963478 4.962369 6.510221 12.848999 5.124921 29 C 5.550913 5.068470 7.178685 13.908862 5.573324 30 C 5.280576 4.723192 6.658417 13.740170 5.399246 31 C 4.366823 4.258926 5.336343 12.503177 4.762319 32 H 2.094521 2.144691 6.882818 10.891491 1.077437 33 H 3.224369 2.146985 6.088950 12.467931 3.140519 34 H 3.497003 5.416928 1.961617 8.143546 4.744205 35 H 5.063490 5.866855 3.314897 10.914437 6.006016 36 H 7.350809 8.954489 3.340548 7.705669 8.581767 37 H 7.624265 9.511514 4.075869 5.620152 8.857422 38 H 8.840904 10.899183 5.825713 3.483120 10.017865 39 H 7.088739 9.347391 4.861809 3.484106 8.221009 40 H 5.505149 7.690802 2.492030 5.632028 6.768411 41 H 3.954678 4.918589 4.919572 10.749648 4.542483 42 H 6.462288 5.754306 8.247161 14.916726 6.339134 43 H 6.035835 5.192053 7.413524 14.629952 6.057755 44 H 3.283720 3.899771 3.763662 10.633856 4.107066 45 H 2.618281 4.195339 2.695619 8.930958 3.814374 46 H 5.622660 7.074594 2.924664 9.531964 6.711086 47 H 6.652014 7.841443 3.442843 10.486275 7.718282 48 H 5.880069 6.795565 4.132832 11.228177 6.761238 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439164 1.547847 0.000000 14 C 4.696057 2.528905 1.560222 0.000000 15 C 5.866769 3.896899 2.549975 1.529057 0.000000 16 C 5.365714 2.892100 2.503824 1.499645 2.477762 17 C 7.054250 4.644500 4.772263 3.903892 4.682958 18 C 6.703039 4.263513 4.238445 3.656525 4.326035 19 C 10.730359 8.836016 8.881284 8.881460 9.192124 20 C 7.544392 5.242685 5.249885 4.912729 5.438205 21 C 8.531239 6.309908 6.508885 6.131035 6.725169 22 C 9.485347 7.381087 7.567877 7.321315 7.829440 23 C 9.563958 7.548659 7.585125 7.508340 7.869319 24 C 8.698370 6.686868 6.541523 6.558262 6.809019 25 C 7.652579 5.486698 5.287329 5.200095 5.508823 26 C 3.289514 2.527678 1.516853 2.516186 3.004279 27 C 4.022409 3.635818 2.525820 3.555064 3.568025 28 C 4.602945 4.770995 3.793498 4.696200 4.572141 29 C 4.614748 5.106150 4.334252 5.072556 5.081152 30 C 3.982060 4.384029 3.832056 4.406774 4.702419 31 C 3.266272 3.081948 2.546910 3.134034 3.707946 32 H 3.123128 4.454047 5.119058 6.635894 7.563717 33 H 1.077244 2.824390 3.702186 4.709050 5.898025 34 H 4.704335 2.636350 1.919525 2.479704 3.009577 35 H 4.634529 2.753615 2.157486 1.089612 2.153875 36 H 7.918898 5.584711 5.822010 4.936899 5.688631 37 H 8.707421 6.489342 6.815442 6.306800 7.009188 38 H 10.311633 8.253836 8.534824 8.253658 8.805334 39 H 9.001801 7.131155 6.870172 7.025388 7.144795 40 H 7.110131 4.980036 4.552575 4.566417 4.737498 41 H 4.530852 3.894654 2.722372 3.780400 3.654376 42 H 5.438133 6.153152 5.413603 6.115846 6.037409 43 H 4.437518 5.042202 4.676269 5.095359 5.453645 44 H 2.639336 1.086296 2.183238 2.663895 4.134571 45 H 3.272496 1.087351 2.157227 2.846413 4.213053 46 H 6.183507 4.174980 2.772046 2.157853 1.088361 47 H 6.752564 4.686186 3.498521 2.163478 1.088354 48 H 5.818318 4.236232 2.805392 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715940 6.598199 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714136 3.015061 2.496367 3.708436 1.398893 22 C 5.964672 4.392389 3.763910 2.446757 2.417182 23 C 6.305755 5.195478 4.257333 1.427017 2.791368 24 C 5.521170 4.938338 3.753446 2.446555 2.417678 25 C 4.140534 3.761286 2.479084 3.709155 1.398279 26 C 3.835225 6.192015 5.722830 10.258404 6.734905 27 C 4.828150 7.187976 6.530394 10.534599 7.363236 28 C 6.071599 8.466954 7.874994 11.877492 8.739433 29 C 6.522905 8.911625 8.507898 12.899062 9.517993 30 C 5.829130 8.135024 7.910538 12.682445 9.047152 31 C 4.500065 6.781970 6.560211 11.426551 7.714736 32 H 7.059080 8.501048 7.732380 10.104218 8.038258 33 H 5.474206 7.182833 7.017734 11.440527 8.010865 34 H 2.470607 4.214451 3.203806 7.088412 3.803001 35 H 2.117625 4.259869 4.326763 9.774130 5.691204 36 H 3.478433 1.076107 2.207416 6.598728 2.934284 37 H 4.825376 2.718521 2.721964 4.570572 2.155799 38 H 6.851484 5.050291 4.634634 2.667511 3.396655 39 H 6.157527 5.876035 4.619403 2.667716 3.397221 40 H 3.756287 4.032603 2.677011 4.580308 2.144386 41 H 4.848020 7.102752 6.268855 9.801709 6.920721 42 H 7.580100 9.971387 9.579908 13.921388 10.586450 43 H 6.474546 8.684550 8.601584 13.555194 9.809010 44 H 3.044652 4.662579 4.599630 9.535508 5.744057 45 H 2.631686 3.929777 3.455140 7.854394 4.314496 46 H 2.745163 4.782456 4.140534 8.473151 5.014449 47 H 2.699101 4.526523 4.395806 9.382167 5.560855 48 H 3.427872 5.713628 5.374997 10.150578 6.475081 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421629 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015565 9.053936 8.999724 7.885248 6.674631 27 C 8.706751 9.619120 9.369612 8.139325 7.047017 28 C 10.083736 11.000607 10.733170 9.484541 8.413111 29 C 10.820434 11.834061 11.694415 10.505346 9.356620 30 C 10.279609 11.387091 11.407792 10.316694 9.085835 31 C 8.923611 10.050477 10.126588 9.085128 7.826130 32 H 8.965338 9.529008 9.243453 8.345560 7.704772 33 H 8.978262 10.028607 10.214834 9.380503 8.252747 34 H 5.149418 6.027774 5.844305 4.703569 3.518123 35 H 6.802451 8.064191 8.377854 7.511513 6.139678 36 H 2.909868 4.235157 5.267307 5.289007 4.294266 37 H 1.080595 2.125993 3.378670 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399719 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286572 9.087277 8.705631 7.418925 6.424044 42 H 11.894997 12.899965 12.734556 11.526079 10.397065 43 H 10.990444 12.148139 12.253611 11.212479 9.951783 44 H 6.707930 7.877695 8.206719 7.445638 6.197803 45 H 5.310367 6.355925 6.568157 5.796772 4.630992 46 H 6.362808 7.338524 7.212656 6.061712 4.842006 47 H 6.749253 7.894680 8.044690 7.085030 5.784456 48 H 7.780738 8.868361 8.852772 7.736731 6.467186 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390003 2.373277 2.711019 2.385951 1.380404 32 H 5.139029 5.138065 5.713492 6.260373 6.255914 33 H 3.393448 4.306835 4.736417 4.447867 3.557559 34 H 3.181755 3.591552 4.973208 5.854978 5.614919 35 H 2.709641 3.938198 4.876653 4.949765 4.038842 36 H 7.235000 8.256655 9.528899 9.938487 9.113453 37 H 8.326207 9.154278 10.513628 11.135705 10.472679 38 H 10.034538 10.646551 12.028945 12.830336 12.335225 39 H 8.101300 8.173123 9.470032 10.584979 10.536370 40 H 5.845864 6.097967 7.446173 8.444963 8.270388 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898798 4.197546 5.176108 5.236883 4.263341 45 H 3.443766 4.433339 5.668864 6.124764 5.451778 46 H 3.360044 3.611773 4.716671 5.485281 5.324358 47 H 3.995971 4.611113 5.522659 5.913014 5.448152 48 H 2.664147 3.038905 3.795324 4.214933 3.949903 31 32 33 34 35 31 C 0.000000 32 H 5.718157 0.000000 33 H 2.931714 4.152732 0.000000 34 H 4.416221 5.387797 5.245912 0.000000 35 H 2.804194 7.004721 4.399329 3.488919 0.000000 36 H 7.763599 9.348434 8.016966 5.250817 5.199752 37 H 9.098597 9.414051 9.050789 5.696945 6.828780 38 H 10.984066 10.350236 10.832977 7.057768 8.936617 39 H 9.377553 8.349953 9.753000 4.964094 8.038099 40 H 7.067439 7.169679 7.724816 2.691306 5.585028 41 H 3.358316 5.064826 5.006075 3.154309 4.414027 42 H 3.376734 6.944016 5.221629 6.904316 5.947109 43 H 2.129375 6.934677 3.784783 6.532454 4.530395 44 H 2.971872 5.153341 2.541459 3.533680 2.451238 45 H 4.131009 4.682111 3.705328 2.395315 3.255530 46 H 4.353272 7.438466 6.391716 2.553100 3.054028 47 H 4.500957 8.579767 6.691608 3.837540 2.508617 48 H 3.199581 7.595492 5.774708 3.652754 2.478191 36 37 38 39 40 36 H 0.000000 37 H 2.263698 0.000000 38 H 4.686247 2.449370 0.000000 39 H 6.303976 4.943485 4.291451 0.000000 40 H 4.768683 4.285771 4.942301 2.466037 0.000000 41 H 8.176007 8.844879 10.138406 7.348747 5.423000 42 H 10.993690 12.213711 13.901012 11.567002 9.466484 43 H 9.610217 11.098944 13.062592 11.485911 9.182585 44 H 5.522610 6.719338 8.685101 7.983285 5.777347 45 H 4.826418 5.502908 7.206480 6.318633 4.272385 46 H 5.800072 6.802255 8.358605 6.287279 3.970756 47 H 5.429692 6.936715 8.818382 7.499617 5.132923 48 H 6.718214 8.072453 9.857067 7.990508 5.625087 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657503 6.246348 4.715465 0.000000 45 H 4.478290 7.181648 6.118512 1.767101 0.000000 46 H 3.371589 6.436954 6.187936 4.651611 4.331815 47 H 4.720293 6.816463 6.074750 4.766780 4.906350 48 H 3.315855 5.104034 4.705318 4.427657 4.776918 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389121 0.0704132 0.0657428 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6404709453 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6006191053 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= 0.000002 -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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1665. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3188 385. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1665. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 2746 2630. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000097 0.000005674 0.000002165 2 9 0.000002895 0.000004271 0.000001989 3 9 -0.000002685 -0.000002403 -0.000001280 4 8 -0.000001088 -0.000001326 -0.000000616 5 7 0.000004748 -0.000001307 0.000000126 6 7 0.000004413 -0.000003640 -0.000000886 7 7 0.000007464 -0.000002988 -0.000000321 8 7 -0.000001534 0.000001278 0.000000296 9 7 -0.000003647 -0.000007421 -0.000003323 10 6 0.000006241 -0.000004695 -0.000001013 11 6 0.000006325 -0.000001077 0.000000498 12 6 0.000003179 0.000000626 0.000000596 13 6 0.000000251 0.000000849 0.000000290 14 6 -0.000001130 0.000003166 0.000001090 15 6 -0.000004023 0.000003367 0.000000802 16 6 -0.000000842 0.000003106 0.000001104 17 6 -0.000000241 0.000003992 0.000001536 18 6 -0.000001049 0.000001682 0.000000487 19 6 -0.000003119 -0.000005930 -0.000002580 20 6 -0.000001633 -0.000000239 -0.000000307 21 6 -0.000000845 -0.000000046 -0.000000137 22 6 -0.000001419 -0.000001856 -0.000000873 23 6 -0.000002736 -0.000003938 -0.000001886 24 6 -0.000003428 -0.000004204 -0.000002101 25 6 -0.000002929 -0.000002348 -0.000001254 26 6 0.000000117 0.000000889 0.000000334 27 6 -0.000001307 -0.000000820 -0.000000423 28 6 -0.000001363 -0.000000706 -0.000000450 29 6 -0.000000065 0.000001043 0.000000384 30 6 0.000001351 0.000002724 0.000001270 31 6 0.000001527 0.000002535 0.000001185 32 1 0.000006561 -0.000006645 -0.000001753 33 1 0.000006814 0.000000900 0.000001166 34 1 -0.000001301 -0.000001178 -0.000000624 35 1 -0.000000108 0.000004720 0.000001816 36 1 0.000000107 0.000004820 0.000001885 37 1 0.000000150 0.000001562 0.000000622 38 1 -0.000000780 -0.000001704 -0.000000757 39 1 -0.000004415 -0.000005836 -0.000002779 40 1 -0.000003502 -0.000002527 -0.000001392 41 1 -0.000002269 -0.000002246 -0.000001147 42 1 -0.000000171 0.000001062 0.000000384 43 1 0.000002411 0.000004150 0.000001886 44 1 0.000004081 0.000002312 0.000001404 45 1 0.000003109 0.000000085 0.000000381 46 1 -0.000005031 0.000001764 0.000000056 47 1 -0.000004967 0.000005017 0.000001317 48 1 -0.000004212 0.000003485 0.000000833 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007464 RMS 0.000002782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000118 RMS 0.000000028 Search for a local minimum. Step number 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= -3.64D-11 DEPred=-3.04D-11 R= 1.20D+00 Trust test= 1.20D+00 RLast= 6.79D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 ITU= 1 -1 0 0 Eigenvalues --- 0.00204 0.00234 0.00290 0.00352 0.00688 Eigenvalues --- 0.00847 0.01130 0.01346 0.01685 0.01769 Eigenvalues --- 0.01830 0.01885 0.01949 0.02111 0.02123 Eigenvalues --- 0.02184 0.02193 0.02229 0.02240 0.02242 Eigenvalues --- 0.02249 0.02257 0.02271 0.02275 0.02282 Eigenvalues --- 0.02298 0.02311 0.02315 0.02323 0.02558 Eigenvalues --- 0.02572 0.02658 0.03167 0.03809 0.04700 Eigenvalues --- 0.04832 0.04970 0.05394 0.05445 0.05610 Eigenvalues --- 0.05697 0.05959 0.05985 0.06551 0.06878 Eigenvalues --- 0.07543 0.08250 0.08487 0.09619 0.12740 Eigenvalues --- 0.15411 0.15488 0.15749 0.15899 0.15983 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16015 Eigenvalues --- 0.16040 0.16076 0.16147 0.16406 0.17058 Eigenvalues --- 0.19136 0.19434 0.20692 0.22057 0.22252 Eigenvalues --- 0.22761 0.22913 0.23083 0.23616 0.24023 Eigenvalues --- 0.24225 0.24619 0.24946 0.24994 0.25097 Eigenvalues --- 0.25171 0.25722 0.25813 0.26182 0.26365 Eigenvalues --- 0.29453 0.30048 0.30457 0.31331 0.32679 Eigenvalues --- 0.33700 0.34254 0.34777 0.34952 0.35010 Eigenvalues --- 0.35079 0.35153 0.35367 0.35842 0.35949 Eigenvalues --- 0.35981 0.35993 0.36030 0.36088 0.36187 Eigenvalues --- 0.36403 0.36486 0.36590 0.37088 0.38490 Eigenvalues --- 0.39178 0.40125 0.41358 0.42311 0.42910 Eigenvalues --- 0.43225 0.43890 0.46108 0.46339 0.46856 Eigenvalues --- 0.47235 0.47569 0.47665 0.47986 0.48361 Eigenvalues --- 0.48852 0.49374 0.50309 0.52361 0.52746 Eigenvalues --- 0.53469 0.54001 0.54586 0.55860 0.60173 Eigenvalues --- 0.63712 0.67526 1.28794 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-1.58146519D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70865 0.29135 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000790 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 0.00000 -0.00000 -0.00000 -0.00000 3.27146 R2 3.23498 0.00000 0.00000 0.00000 0.00000 3.23498 R3 2.56207 -0.00000 0.00000 -0.00000 0.00000 2.56207 R4 2.53989 0.00000 -0.00000 0.00000 0.00000 2.53989 R5 2.65512 0.00000 -0.00000 -0.00000 -0.00000 2.65512 R6 1.83791 -0.00000 -0.00000 0.00000 0.00000 1.83791 R7 2.54863 -0.00000 -0.00000 0.00000 -0.00000 2.54863 R8 2.53712 -0.00000 -0.00000 -0.00000 -0.00000 2.53712 R9 2.72579 -0.00000 -0.00000 0.00000 -0.00000 2.72579 R10 2.49241 0.00000 -0.00000 0.00000 0.00000 2.49241 R11 2.56234 0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49187 0.00000 0.00000 -0.00000 -0.00000 2.49187 R13 2.45953 -0.00000 -0.00000 0.00000 0.00000 2.45953 R14 2.60092 -0.00000 -0.00000 -0.00000 -0.00000 2.60092 R15 2.19096 -0.00000 -0.00000 -0.00000 -0.00000 2.19096 R16 2.03606 0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03570 0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92501 -0.00000 -0.00000 0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 -0.00000 -0.00000 -0.00000 2.05280 R20 2.05480 -0.00000 -0.00000 0.00000 -0.00000 2.05480 R21 2.94839 0.00000 0.00000 0.00000 0.00000 2.94839 R22 2.86644 -0.00000 -0.00000 0.00000 -0.00000 2.86644 R23 2.88950 0.00000 -0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 -0.00000 -0.00000 -0.00000 -0.00000 2.83392 R25 2.05907 -0.00000 -0.00000 -0.00000 -0.00000 2.05907 R26 2.05670 -0.00000 -0.00000 -0.00000 -0.00000 2.05670 R27 2.05669 -0.00000 -0.00000 0.00000 0.00000 2.05669 R28 2.05700 -0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58397 0.00000 -0.00000 -0.00000 -0.00000 2.58397 R30 2.03355 0.00000 0.00000 -0.00000 0.00000 2.03355 R31 2.77040 -0.00000 -0.00000 -0.00000 -0.00000 2.77040 R32 2.69667 0.00000 -0.00000 0.00000 0.00000 2.69667 R33 2.64352 0.00000 -0.00000 -0.00000 -0.00000 2.64352 R34 2.64236 -0.00000 0.00000 -0.00000 -0.00000 2.64236 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 -0.00000 0.00000 2.04203 R37 2.64321 0.00000 -0.00000 0.00000 0.00000 2.64321 R38 2.04119 -0.00000 -0.00000 0.00000 0.00000 2.04119 R39 2.64087 0.00000 0.00000 0.00000 0.00000 2.64087 R40 2.61221 -0.00000 -0.00000 0.00000 -0.00000 2.61221 R41 2.04143 0.00000 -0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62874 -0.00000 0.00000 -0.00000 -0.00000 2.62874 R44 2.62672 -0.00000 -0.00000 -0.00000 -0.00000 2.62672 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 -0.00000 -0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 -0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 -0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85433 0.00000 0.00000 0.00000 0.00000 1.85433 A3 1.91575 -0.00000 -0.00000 -0.00000 -0.00000 1.91575 A4 2.12737 0.00000 -0.00000 0.00000 0.00000 2.12737 A5 2.23743 0.00000 0.00000 -0.00000 0.00000 2.23743 A6 1.78478 0.00000 0.00000 -0.00000 0.00000 1.78478 A7 1.78531 -0.00000 -0.00000 -0.00000 -0.00000 1.78531 A8 1.95806 0.00000 -0.00000 0.00000 -0.00000 1.95806 A9 2.01154 -0.00000 -0.00000 0.00000 -0.00000 2.01154 A10 2.12122 0.00000 0.00000 -0.00000 0.00000 2.12122 A11 2.15040 0.00000 -0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13894 0.00000 -0.00000 -0.00000 -0.00000 2.13894 A14 2.21680 -0.00000 0.00000 -0.00000 0.00000 2.21680 A15 1.97138 0.00000 -0.00000 0.00000 0.00000 1.97138 A16 1.87805 -0.00000 0.00000 -0.00000 0.00000 1.87805 A17 1.88557 -0.00000 -0.00000 0.00000 -0.00000 1.88557 A18 1.93271 -0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.89600 0.00000 -0.00000 0.00000 -0.00000 1.89600 A20 1.89846 0.00000 0.00000 -0.00000 0.00000 1.89846 A21 1.91363 0.00000 -0.00000 0.00000 -0.00000 1.91363 A22 1.92781 0.00000 0.00000 -0.00000 0.00000 1.92781 A23 1.86737 -0.00000 -0.00000 0.00000 0.00000 1.86737 A24 1.90082 -0.00000 -0.00000 -0.00000 -0.00000 1.90082 A25 1.93953 0.00000 0.00000 -0.00000 0.00000 1.93953 A26 1.91474 0.00000 -0.00000 0.00000 0.00000 1.91474 A27 1.94185 0.00000 -0.00000 0.00000 0.00000 1.94185 A28 1.91654 -0.00000 -0.00000 -0.00000 -0.00000 1.91654 A29 1.87956 -0.00000 -0.00000 -0.00000 -0.00000 1.87956 A30 1.91611 0.00000 0.00000 0.00000 0.00000 1.91611 A31 1.91165 -0.00000 0.00000 0.00000 0.00000 1.91165 A32 1.89729 0.00000 0.00000 -0.00000 0.00000 1.89729 A33 1.91840 0.00000 0.00000 0.00000 0.00000 1.91840 A34 1.92619 0.00000 -0.00000 0.00000 -0.00000 1.92619 A35 1.92875 0.00000 0.00000 -0.00000 -0.00000 1.92875 A36 1.89860 -0.00000 -0.00000 -0.00000 -0.00000 1.89860 A37 1.89715 -0.00000 -0.00000 0.00000 -0.00000 1.89715 A38 1.89412 -0.00000 0.00000 -0.00000 0.00000 1.89412 A39 1.98586 0.00000 0.00000 -0.00000 -0.00000 1.98586 A40 2.15092 0.00000 0.00000 0.00000 0.00000 2.15092 A41 2.14637 -0.00000 -0.00000 -0.00000 -0.00000 2.14637 A42 1.92942 -0.00000 -0.00000 -0.00000 -0.00000 1.92942 A43 2.10526 0.00000 0.00000 0.00000 0.00000 2.10526 A44 2.24839 0.00000 -0.00000 -0.00000 -0.00000 2.24839 A45 1.98930 -0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08563 0.00000 -0.00000 0.00000 -0.00000 2.08563 A47 2.20822 0.00000 0.00000 -0.00000 -0.00000 2.20822 A48 2.11560 0.00000 0.00000 -0.00000 0.00000 2.11560 A49 2.09200 -0.00000 -0.00000 -0.00000 -0.00000 2.09200 A50 2.07558 0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 0.00000 -0.00000 0.00000 -0.00000 2.10834 A52 2.09869 -0.00000 -0.00000 -0.00000 -0.00000 2.09869 A53 2.07607 -0.00000 0.00000 0.00000 0.00000 2.07607 A54 2.08995 -0.00000 -0.00000 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A73 2.07459 0.00000 -0.00000 -0.00000 -0.00000 2.07459 A74 2.14020 -0.00000 -0.00000 0.00000 -0.00000 2.14020 A75 2.06263 -0.00000 -0.00000 -0.00000 -0.00000 2.06263 A76 2.09992 0.00000 -0.00000 0.00000 0.00000 2.09992 A77 2.12063 0.00000 0.00000 0.00000 0.00000 2.12063 A78 2.07782 -0.00000 -0.00000 0.00000 0.00000 2.07782 A79 2.12174 -0.00000 0.00000 -0.00000 0.00000 2.12174 A80 2.08362 0.00000 -0.00000 0.00000 -0.00000 2.08362 A81 2.07383 -0.00000 0.00000 0.00000 0.00000 2.07383 A82 2.05767 -0.00000 -0.00000 -0.00000 -0.00000 2.05767 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14146 0.00000 0.00000 -0.00000 0.00000 3.14146 A85 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D1 0.00054 0.00000 -0.00000 0.00000 0.00000 0.00054 D2 3.13292 0.00000 0.00000 0.00000 0.00000 3.13292 D3 0.00533 -0.00000 -0.00000 -0.00000 -0.00000 0.00533 D4 -3.12095 -0.00000 0.00000 -0.00000 0.00000 -3.12095 D5 1.24345 -0.00000 0.00000 -0.00000 0.00000 1.24345 D6 -0.85139 0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00100 D115 0.00435 0.00000 0.00000 -0.00000 -0.00000 0.00435 D116 -3.14157 0.00000 -0.00000 0.00000 -0.00000 -3.14157 D117 -0.00453 0.00000 -0.00000 0.00000 0.00000 -0.00453 D118 3.13423 0.00000 -0.00000 0.00000 -0.00000 3.13423 D119 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D120 -0.00298 0.00000 -0.00000 -0.00000 -0.00000 -0.00298 D121 3.12265 -0.00000 -0.00000 -0.00000 -0.00000 3.12265 D122 0.00187 -0.00000 -0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 -0.00000 -0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 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=-4.274761D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902567 8.103147 6.706892 2 9 0 -1.698134 11.030774 3.033321 3 9 0 2.321048 9.169918 -0.074338 4 8 0 1.177344 8.315338 4.492185 5 7 0 1.079674 11.286615 4.980818 6 7 0 2.365397 11.070308 5.325864 7 7 0 2.158762 13.024919 4.211950 8 7 0 -0.480472 7.326289 6.511770 9 7 0 3.576956 4.014966 12.028676 10 6 0 2.968348 12.140020 4.844470 11 6 0 0.977432 12.448238 4.315450 12 6 0 0.046916 10.313779 5.240814 13 6 0 0.063492 9.133606 4.239442 14 6 0 -1.258091 8.319203 4.395838 15 6 0 -1.262407 7.089519 3.487062 16 6 0 -1.427848 7.895334 5.824282 17 6 0 -2.170516 7.374859 8.072259 18 6 0 -0.877185 7.027853 7.795470 19 6 0 2.820679 4.525135 11.313135 20 6 0 0.069112 6.385340 8.712504 21 6 0 -0.209297 6.270911 10.078628 22 6 0 0.686421 5.659995 10.934119 23 6 0 1.889786 5.153210 10.432601 24 6 0 2.181287 5.264719 9.070407 25 6 0 1.275646 5.875377 8.223223 26 6 0 0.192689 9.629688 2.811837 27 6 0 1.221292 9.171731 1.994934 28 6 0 1.317608 9.628086 0.693556 29 6 0 0.423884 10.533475 0.153340 30 6 0 -0.604498 11.000361 0.960163 31 6 0 -0.698083 10.542388 2.259016 32 1 0 4.029015 12.289389 4.960848 33 1 0 0.037746 12.824087 3.946423 34 1 0 0.992101 7.854241 5.328242 35 1 0 -2.085125 8.974992 4.125265 36 1 0 -2.727352 7.232213 8.981981 37 1 0 -1.127440 6.672836 10.482554 38 1 0 0.464600 5.578205 11.988079 39 1 0 3.110545 4.872071 8.684005 40 1 0 1.494796 5.956483 7.169164 41 1 0 1.937708 8.464924 2.381624 42 1 0 0.534347 10.864937 -0.868189 43 1 0 -1.329096 11.713541 0.596349 44 1 0 -0.907555 10.831500 5.209365 45 1 0 0.199099 9.920987 6.243255 46 1 0 -0.411938 6.452174 3.721632 47 1 0 -2.177898 6.517989 3.627581 48 1 0 -1.197586 7.387345 2.442089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849411 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647109 4.215477 4.784506 0.000000 5 N 5.382569 3.402119 5.619255 3.012771 0.000000 6 N 6.201833 4.665790 5.725001 3.113896 1.348677 7 N 7.487698 4.499046 5.767117 4.818906 2.185701 8 N 2.551103 5.225468 7.390826 2.793796 4.523500 9 N 9.328389 12.568395 13.214908 9.002780 10.430034 10 C 7.364278 5.127059 5.782316 4.237923 2.077012 11 C 6.297079 3.288117 5.641182 4.141504 1.342585 12 C 3.966828 2.903844 5.893297 2.414969 1.442428 13 C 3.993452 2.856099 4.868940 1.405029 2.493534 14 C 2.844635 3.066384 5.789338 2.437343 3.822680 15 C 3.752981 3.991145 5.463770 2.909517 5.033117 16 C 1.731180 4.206365 7.104401 2.955996 4.301150 17 C 1.711879 6.243378 9.474357 4.990952 5.951687 18 C 2.538391 6.274982 8.760766 4.097609 5.467048 19 C 8.171609 11.458549 12.308460 7.974431 9.425866 20 C 3.975452 7.546943 9.488609 4.771181 6.242533 21 C 4.688219 8.631877 10.857699 6.108257 7.266801 22 C 6.059643 9.846522 11.669520 6.985011 8.200933 23 C 6.749051 10.107833 11.256807 6.767213 8.246022 24 C 6.283984 9.205635 9.944671 5.592343 7.362168 25 C 4.971890 7.896618 8.988681 4.459117 6.311347 26 C 5.204074 2.363748 3.615427 2.349602 2.869952 27 C 6.352214 3.613493 2.343365 2.640378 3.661734 28 C 7.503034 4.066538 1.344051 4.021513 4.603037 29 C 7.740853 3.611725 2.347415 4.930862 4.929688 30 C 6.833730 2.344130 3.602713 4.781159 4.368529 31 C 5.531116 1.355791 4.055043 3.669335 3.335041 32 H 8.283726 6.172495 6.164523 4.913731 3.115215 33 H 6.209098 2.657631 5.893466 4.682451 2.125889 34 H 4.138970 4.753356 5.717078 0.972583 3.451023 35 H 2.844842 2.359734 6.090076 3.348653 4.011424 36 H 2.442387 7.132665 10.547889 6.047981 6.851345 37 H 4.410498 8.649185 11.383122 6.625282 7.511818 38 H 6.753080 10.704934 12.721977 8.011762 9.059027 39 H 7.106781 9.642782 9.787920 5.758881 7.680130 40 H 4.915146 7.283435 7.967257 3.582065 5.776806 41 H 6.501315 4.497515 2.583741 2.248332 3.931154 42 H 8.764799 4.498138 2.587584 5.970553 5.889488 43 H 7.269765 2.557575 4.499266 5.745220 5.020758 44 H 3.696833 2.323767 6.411104 3.345478 2.051449 45 H 3.624891 3.890347 6.706621 2.569303 2.057693 46 H 4.223828 4.805378 5.409690 2.567285 5.213663 47 H 3.538365 4.576958 6.401363 3.903287 5.931511 48 H 4.648428 3.724874 4.678756 3.271751 5.180286 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850054 6.687982 0.000000 9 N 9.806805 12.012150 7.606829 0.000000 10 C 1.318929 1.355934 6.151931 10.862768 0.000000 11 C 2.201379 1.318640 5.760526 11.720557 2.082932 12 C 2.440272 3.587302 3.289158 9.910161 3.467998 13 C 3.198421 4.419641 2.953941 9.960778 4.224071 14 C 4.643619 5.818286 2.463278 10.008215 5.715129 15 C 5.691119 6.889037 3.133104 10.287443 6.726768 16 C 4.971679 6.463437 1.301527 8.865654 6.189017 17 C 6.463245 8.097395 2.300812 7.744389 7.715783 18 C 5.740622 7.617308 1.376348 6.843749 7.044911 19 C 8.882229 11.095553 6.465073 1.159408 9.992592 20 C 6.220224 8.288886 2.455740 5.377792 7.515557 21 C 7.228556 9.254309 3.729590 4.819511 8.481761 22 C 7.971385 10.079556 4.867787 3.501339 9.180509 23 C 7.830518 10.036565 5.070830 2.586426 9.011438 24 C 6.910887 9.155644 4.228671 3.501590 8.108500 25 C 6.047277 8.245372 2.849240 4.820646 7.316213 26 C 3.621654 4.165735 4.410022 11.310548 4.258831 27 C 4.001083 4.543244 5.167539 11.524641 4.470213 28 C 4.963482 4.962369 6.510221 12.848998 5.124924 29 C 5.550916 5.068472 7.178686 13.908862 5.573328 30 C 5.280579 4.723193 6.658418 13.740171 5.399249 31 C 4.366826 4.258928 5.336344 12.503178 4.762322 32 H 2.094521 2.144691 6.882818 10.891494 1.077437 33 H 3.224369 2.146985 6.088952 12.467936 3.140519 34 H 3.497004 5.416928 1.961617 8.143545 4.744206 35 H 5.063490 5.866855 3.314897 10.914437 6.006017 36 H 7.350799 8.954481 3.340548 7.705669 8.581757 37 H 7.624246 9.511496 4.075868 5.620152 8.857402 38 H 8.840889 10.899170 5.825712 3.483120 10.017849 39 H 7.088758 9.347411 4.861809 3.484106 8.221029 40 H 5.505171 7.690822 2.492030 5.632028 6.768433 41 H 3.954680 4.918588 4.919572 10.749646 4.542484 42 H 6.462292 5.754307 8.247161 14.916726 6.339138 43 H 6.035839 5.192055 7.413524 14.629953 6.057759 44 H 3.283720 3.899771 3.763664 10.633861 4.107066 45 H 2.618281 4.195339 2.695621 8.930963 3.814374 46 H 5.622661 7.074594 2.924661 9.531959 6.711087 47 H 6.652015 7.841443 3.442840 10.486271 7.718283 48 H 5.880070 6.795566 4.132830 11.228172 6.761239 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439164 1.547847 0.000000 14 C 4.696057 2.528904 1.560222 0.000000 15 C 5.866768 3.896899 2.549975 1.529057 0.000000 16 C 5.365713 2.892099 2.503823 1.499645 2.477762 17 C 7.054244 4.644495 4.772261 3.903892 4.682960 18 C 6.703037 4.263512 4.238444 3.656525 4.326035 19 C 10.730364 8.836019 8.881285 8.881459 9.192120 20 C 7.544392 5.242686 5.249884 4.912728 5.438203 21 C 8.531231 6.309902 6.508882 6.131034 6.725170 22 C 9.485341 7.381083 7.567874 7.321314 7.829440 23 C 9.563961 7.548661 7.585126 7.508339 7.869315 24 C 8.698380 6.686877 6.541527 6.558261 6.809013 25 C 7.652589 5.486707 5.287333 5.200095 5.508818 26 C 3.289513 2.527678 1.516853 2.516186 3.004279 27 C 4.022407 3.635818 2.525820 3.555064 3.568026 28 C 4.602944 4.770995 3.793498 4.696200 4.572142 29 C 4.614747 5.106150 4.334252 5.072556 5.081153 30 C 3.982060 4.384029 3.832056 4.406774 4.702419 31 C 3.266272 3.081948 2.546910 3.134034 3.707946 32 H 3.123128 4.454047 5.119059 6.635895 7.563718 33 H 1.077244 2.824390 3.702185 4.709049 5.898023 34 H 4.704335 2.636351 1.919525 2.479704 3.009576 35 H 4.634529 2.753615 2.157486 1.089612 2.153875 36 H 7.918891 5.584705 5.822008 4.936899 5.688634 37 H 8.707406 6.489330 6.815435 6.306798 7.009190 38 H 10.311623 8.253829 8.534819 8.253657 8.805334 39 H 9.001818 7.131168 6.870179 7.025388 7.144788 40 H 7.110149 4.980051 4.552583 4.566417 4.737489 41 H 4.530850 3.894654 2.722372 3.780401 3.654377 42 H 5.438132 6.153152 5.413603 6.115846 6.037410 43 H 4.437519 5.042202 4.676269 5.095359 5.453645 44 H 2.639337 1.086296 2.183238 2.663895 4.134570 45 H 3.272496 1.087351 2.157227 2.846412 4.213052 46 H 6.183506 4.174979 2.772046 2.157853 1.088361 47 H 6.752564 4.686185 3.498521 2.163478 1.088354 48 H 5.818318 4.236232 2.805392 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715940 6.598199 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714136 3.015062 2.496367 3.708436 1.398893 22 C 5.964671 4.392390 3.763910 2.446757 2.417182 23 C 6.305755 5.195478 4.257332 1.427018 2.791368 24 C 5.521170 4.938338 3.753446 2.446555 2.417678 25 C 4.140534 3.761286 2.479084 3.709156 1.398279 26 C 3.835225 6.192013 5.722829 10.258404 6.734904 27 C 4.828150 7.187975 6.530393 10.534598 7.363235 28 C 6.071599 8.466954 7.874993 11.877491 8.739432 29 C 6.522905 8.911624 8.507897 12.899062 9.517992 30 C 5.829130 8.135022 7.910537 12.682445 9.047152 31 C 4.500064 6.781969 6.560210 11.426552 7.714736 32 H 7.059079 8.501039 7.732376 10.104220 8.038256 33 H 5.474206 7.182829 7.017734 11.440531 8.010866 34 H 2.470607 4.214450 3.203805 7.088412 3.803000 35 H 2.117625 4.259869 4.326763 9.774130 5.691204 36 H 3.478433 1.076107 2.207416 6.598727 2.934284 37 H 4.825375 2.718523 2.721963 4.570572 2.155799 38 H 6.851484 5.050292 4.634634 2.667511 3.396655 39 H 6.157527 5.876035 4.619403 2.667716 3.397221 40 H 3.756287 4.032602 2.677011 4.580308 2.144386 41 H 4.848020 7.102752 6.268854 9.801707 6.920720 42 H 7.580100 9.971386 9.579907 13.921388 10.586449 43 H 6.474546 8.684548 8.601583 13.555195 9.809010 44 H 3.044652 4.662575 4.599630 9.535512 5.744058 45 H 2.631685 3.929771 3.455138 7.854399 4.314497 46 H 2.745163 4.782457 4.140533 8.473146 5.014447 47 H 2.699102 4.526527 4.395807 9.382163 5.560853 48 H 3.427872 5.713630 5.374996 10.150574 6.475079 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015562 9.053933 8.999724 7.885251 6.674635 27 C 8.706747 9.619116 9.369611 8.139327 7.047019 28 C 10.083732 11.000604 10.733169 9.484543 8.413114 29 C 10.820430 11.834058 11.694414 10.505348 9.356623 30 C 10.279606 11.387088 11.407792 10.316698 9.085838 31 C 8.923607 10.050474 10.126589 9.085132 7.826134 32 H 8.965324 9.528996 9.243453 8.345572 7.704783 33 H 8.978256 10.028603 10.214838 9.380513 8.252756 34 H 5.149414 6.027770 5.844304 4.703572 3.518127 35 H 6.802450 8.064191 8.377854 7.511513 6.139679 36 H 2.909869 4.235157 5.267307 5.289006 4.294265 37 H 1.080595 2.125993 3.378670 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399719 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286568 9.087273 8.705629 7.418927 6.424046 42 H 11.894994 12.899962 12.734555 11.526081 10.397067 43 H 10.990441 12.148136 12.253612 11.212482 9.951786 44 H 6.707926 7.877692 8.206723 7.445646 6.197812 45 H 5.310360 6.355921 6.568161 5.796782 4.631003 46 H 6.362808 7.338522 7.212652 6.061704 4.841999 47 H 6.749256 7.894680 8.044686 7.085022 5.784448 48 H 7.780738 8.868359 8.852769 7.736726 6.467181 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390003 2.373276 2.711019 2.385951 1.380404 32 H 5.139032 5.138068 5.713496 6.260378 6.255918 33 H 3.393446 4.306831 4.736413 4.447863 3.557556 34 H 3.181755 3.591552 4.973208 5.854978 5.614919 35 H 2.709641 3.938198 4.876653 4.949766 4.038842 36 H 7.234998 8.256654 9.528898 9.938486 9.113452 37 H 8.326200 9.154272 10.513622 11.135699 10.472673 38 H 10.034533 10.646546 12.028941 12.830331 12.335221 39 H 8.101306 8.173127 9.470036 10.584984 10.536376 40 H 5.845871 6.097973 7.446178 8.444968 8.270395 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898798 4.197546 5.176107 5.236882 4.263341 45 H 3.443766 4.433339 5.668864 6.124764 5.451778 46 H 3.360045 3.611775 4.716672 5.485283 5.324359 47 H 3.995972 4.611113 5.522659 5.913015 5.448152 48 H 2.664148 3.038906 3.795324 4.214934 3.949904 31 32 33 34 35 31 C 0.000000 32 H 5.718160 0.000000 33 H 2.931712 4.152732 0.000000 34 H 4.416221 5.387797 5.245911 0.000000 35 H 2.804193 7.004722 4.399329 3.488919 0.000000 36 H 7.763597 9.348424 8.016961 5.250815 5.199752 37 H 9.098591 9.414029 9.050776 5.696938 6.828778 38 H 10.984062 10.350218 10.832970 7.057763 8.936616 39 H 9.377560 8.349975 9.753016 4.964100 8.038100 40 H 7.067446 7.169702 7.724832 2.691316 5.585029 41 H 3.358316 5.064829 5.006071 3.154309 4.414028 42 H 3.376734 6.944021 5.221625 6.904316 5.947109 43 H 2.129375 6.934681 3.784781 6.532455 4.530394 44 H 2.971872 5.153341 2.541460 3.533681 2.451238 45 H 4.131009 4.682110 3.705329 2.395316 3.255529 46 H 4.353273 7.438468 6.391715 2.553099 3.054028 47 H 4.500957 8.579768 6.691607 3.837540 2.508617 48 H 3.199581 7.595494 5.774706 3.652752 2.478191 36 37 38 39 40 36 H 0.000000 37 H 2.263701 0.000000 38 H 4.686249 2.449370 0.000000 39 H 6.303975 4.943485 4.291451 0.000000 40 H 4.768681 4.285771 4.942301 2.466037 0.000000 41 H 8.176006 8.844874 10.138401 7.348751 5.423005 42 H 10.993689 12.213706 13.901007 11.567006 9.466489 43 H 9.610215 11.098938 13.062588 11.485917 9.182591 44 H 5.522604 6.719328 8.685095 7.983298 5.777360 45 H 4.826410 5.502894 7.206472 6.318649 4.272403 46 H 5.800075 6.802257 8.358605 6.287269 3.970745 47 H 5.429697 6.936721 8.818385 7.499606 5.132911 48 H 6.718217 8.072455 9.857067 7.990501 5.625079 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657502 6.246348 4.715465 0.000000 45 H 4.478290 7.181648 6.118512 1.767101 0.000000 46 H 3.371591 6.436955 6.187936 4.651611 4.331814 47 H 4.720294 6.816463 6.074750 4.766780 4.906349 48 H 3.315856 5.104035 4.705318 4.427657 4.776917 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389121 0.0704131 0.0657429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6405093695 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6006575293 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2551. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1363 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2531. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 2756 2670. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 A.U. after 4 cycles NFock= 4 Conv=0.12D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000005647 0.000002197 2 9 0.000002894 0.000004267 0.000001995 3 9 -0.000002723 -0.000002390 -0.000001253 4 8 -0.000001047 -0.000001328 -0.000000654 5 7 0.000004764 -0.000001201 0.000000080 6 7 0.000004577 -0.000003695 -0.000000856 7 7 0.000007326 -0.000003036 -0.000000285 8 7 -0.000001435 0.000001260 0.000000282 9 7 -0.000003613 -0.000007438 -0.000003289 10 6 0.000006208 -0.000004743 -0.000001011 11 6 0.000006350 -0.000000951 0.000000423 12 6 0.000003133 0.000000591 0.000000614 13 6 0.000000228 0.000000746 0.000000331 14 6 -0.000001121 0.000003165 0.000001071 15 6 -0.000004023 0.000003376 0.000000799 16 6 -0.000000893 0.000003161 0.000001113 17 6 -0.000000287 0.000004012 0.000001502 18 6 -0.000001097 0.000001698 0.000000521 19 6 -0.000003296 -0.000005815 -0.000002743 20 6 -0.000001618 -0.000000258 -0.000000289 21 6 -0.000000875 -0.000000045 -0.000000113 22 6 -0.000001342 -0.000001908 -0.000000906 23 6 -0.000002629 -0.000003997 -0.000001846 24 6 -0.000003425 -0.000004207 -0.000001971 25 6 -0.000002890 -0.000002356 -0.000001258 26 6 0.000000190 0.000000838 0.000000344 27 6 -0.000001258 -0.000000844 -0.000000474 28 6 -0.000001317 -0.000000747 -0.000000428 29 6 -0.000000056 0.000001036 0.000000377 30 6 0.000001348 0.000002753 0.000001222 31 6 0.000001409 0.000002634 0.000001207 32 1 0.000006564 -0.000006656 -0.000001756 33 1 0.000006830 0.000000892 0.000001187 34 1 -0.000001328 -0.000001175 -0.000000613 35 1 -0.000000113 0.000004735 0.000001808 36 1 0.000000114 0.000004817 0.000001870 37 1 0.000000148 0.000001540 0.000000613 38 1 -0.000000799 -0.000001712 -0.000000762 39 1 -0.000004431 -0.000005808 -0.000002783 40 1 -0.000003498 -0.000002509 -0.000001403 41 1 -0.000002286 -0.000002239 -0.000001148 42 1 -0.000000172 0.000001065 0.000000380 43 1 0.000002418 0.000004147 0.000001893 44 1 0.000004047 0.000002339 0.000001398 45 1 0.000003112 0.000000068 0.000000414 46 1 -0.000005019 0.000001760 0.000000060 47 1 -0.000004966 0.000005022 0.000001320 48 1 -0.000004212 0.000003489 0.000000822 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007438 RMS 0.000002781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000117 RMS 0.000000013 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= -2.18D-11 DEPred=-4.27D-12 R= 5.11D+00 Trust test= 5.11D+00 RLast= 2.15D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00183 0.00238 0.00307 0.00351 0.00692 Eigenvalues --- 0.00847 0.01130 0.01349 0.01686 0.01778 Eigenvalues --- 0.01832 0.01886 0.01949 0.02113 0.02123 Eigenvalues --- 0.02184 0.02193 0.02229 0.02239 0.02242 Eigenvalues --- 0.02250 0.02257 0.02271 0.02275 0.02282 Eigenvalues --- 0.02297 0.02311 0.02315 0.02323 0.02566 Eigenvalues --- 0.02573 0.02652 0.03168 0.03837 0.04704 Eigenvalues --- 0.04835 0.04971 0.05395 0.05446 0.05609 Eigenvalues --- 0.05697 0.05954 0.05983 0.06558 0.06924 Eigenvalues --- 0.07556 0.08319 0.08515 0.09613 0.12747 Eigenvalues --- 0.15399 0.15562 0.15763 0.15897 0.15983 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16019 Eigenvalues --- 0.16041 0.16077 0.16148 0.16422 0.17066 Eigenvalues --- 0.19149 0.19432 0.20598 0.22057 0.22250 Eigenvalues --- 0.22816 0.22921 0.23093 0.23622 0.24017 Eigenvalues --- 0.24191 0.24615 0.24944 0.24996 0.25091 Eigenvalues --- 0.25170 0.25706 0.25838 0.26265 0.26383 Eigenvalues --- 0.29524 0.30046 0.30475 0.31329 0.32699 Eigenvalues --- 0.33721 0.34208 0.34792 0.34957 0.35007 Eigenvalues --- 0.35082 0.35178 0.35370 0.35844 0.35950 Eigenvalues --- 0.35977 0.35993 0.36031 0.36094 0.36193 Eigenvalues --- 0.36403 0.36488 0.36601 0.37082 0.38479 Eigenvalues --- 0.39129 0.40141 0.41388 0.42297 0.42913 Eigenvalues --- 0.43231 0.43898 0.46118 0.46339 0.46863 Eigenvalues --- 0.47234 0.47558 0.47645 0.47991 0.48382 Eigenvalues --- 0.48849 0.49382 0.50322 0.52365 0.52700 Eigenvalues --- 0.53471 0.54000 0.54582 0.55836 0.60178 Eigenvalues --- 0.63679 0.67381 1.28853 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-1.60376304D-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= 1.82538873D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000667 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 0.00000 0.00000 0.00000 0.00000 3.27146 R2 3.23498 -0.00000 0.00000 -0.00000 -0.00000 3.23498 R3 2.56207 -0.00000 0.00000 -0.00000 -0.00000 2.56207 R4 2.53989 -0.00000 0.00000 0.00000 0.00000 2.53989 R5 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R6 1.83791 0.00000 0.00000 0.00000 0.00000 1.83791 R7 2.54863 0.00000 0.00000 0.00000 0.00000 2.54863 R8 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R9 2.72579 0.00000 0.00000 0.00000 0.00000 2.72579 R10 2.49241 -0.00000 0.00000 -0.00000 -0.00000 2.49241 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49187 -0.00000 0.00000 0.00000 0.00000 2.49187 R13 2.45953 0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19096 0.00000 0.00000 0.00000 0.00000 2.19096 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05480 0.00000 0.00000 0.00000 0.00000 2.05480 R21 2.94839 -0.00000 0.00000 -0.00000 -0.00000 2.94839 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05907 -0.00000 0.00000 0.00000 0.00000 2.05907 R26 2.05670 0.00000 0.00000 0.00000 0.00000 2.05670 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58397 0.00000 0.00000 0.00000 0.00000 2.58397 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69667 -0.00000 0.00000 -0.00000 -0.00000 2.69667 R33 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R34 2.64236 0.00000 0.00000 0.00000 0.00000 2.64236 R35 2.60987 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-5.200640D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902569 8.103143 6.706891 2 9 0 -1.698132 11.030777 3.033323 3 9 0 2.321045 9.169915 -0.074341 4 8 0 1.177343 8.315336 4.492183 5 7 0 1.079678 11.286613 4.980817 6 7 0 2.365401 11.070304 5.325860 7 7 0 2.158766 13.024916 4.211948 8 7 0 -0.480472 7.326291 6.511771 9 7 0 3.576957 4.014972 12.028679 10 6 0 2.968352 12.140016 4.844465 11 6 0 0.977436 12.448237 4.315451 12 6 0 0.046918 10.313778 5.240815 13 6 0 0.063492 9.133606 4.239442 14 6 0 -1.258092 8.319205 4.395839 15 6 0 -1.262410 7.089521 3.487062 16 6 0 -1.427848 7.895334 5.824283 17 6 0 -2.170518 7.374854 8.072258 18 6 0 -0.877186 7.027852 7.795470 19 6 0 2.820680 4.525139 11.313137 20 6 0 0.069111 6.385340 8.712505 21 6 0 -0.209303 6.270901 10.078627 22 6 0 0.686415 5.659987 10.934118 23 6 0 1.889787 5.153213 10.432603 24 6 0 2.181292 5.264731 9.070411 25 6 0 1.275651 5.875387 8.223226 26 6 0 0.192688 9.629688 2.811837 27 6 0 1.221290 9.171729 1.994933 28 6 0 1.317605 9.628085 0.693555 29 6 0 0.423883 10.533475 0.153340 30 6 0 -0.604498 11.000362 0.960164 31 6 0 -0.698082 10.542390 2.259017 32 1 0 4.029020 12.289383 4.960840 33 1 0 0.037749 12.824088 3.946427 34 1 0 0.992101 7.854240 5.328241 35 1 0 -2.085125 8.974995 4.125267 36 1 0 -2.727355 7.232206 8.981978 37 1 0 -1.127451 6.672817 10.482551 38 1 0 0.464591 5.578189 11.988076 39 1 0 3.110555 4.872093 8.684010 40 1 0 1.494805 5.956502 7.169168 41 1 0 1.937705 8.464921 2.381622 42 1 0 0.534345 10.864937 -0.868189 43 1 0 -1.329096 11.713543 0.596351 44 1 0 -0.907552 10.831501 5.209367 45 1 0 0.199103 9.920986 6.243255 46 1 0 -0.411942 6.452175 3.721631 47 1 0 -2.177902 6.517992 3.627582 48 1 0 -1.197590 7.387347 2.442089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849414 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647111 4.215477 4.784506 0.000000 5 N 5.382575 3.402118 5.619254 3.012771 0.000000 6 N 6.201839 4.665789 5.724999 3.113896 1.348677 7 N 7.487704 4.499045 5.767117 4.818907 2.185701 8 N 2.551103 5.225468 7.390826 2.793795 4.523499 9 N 9.328389 12.568394 13.214910 9.002780 10.430031 10 C 7.364285 5.127057 5.782314 4.237923 2.077012 11 C 6.297084 3.288116 5.641183 4.141505 1.342585 12 C 3.966833 2.903843 5.893297 2.414970 1.442428 13 C 3.993454 2.856098 4.868940 1.405029 2.493534 14 C 2.844635 3.066384 5.789338 2.437343 3.822680 15 C 3.752978 3.991144 5.463769 2.909516 5.033117 16 C 1.731180 4.206366 7.104401 2.955996 4.301150 17 C 1.711879 6.243379 9.474357 4.990953 5.951693 18 C 2.538391 6.274983 8.760767 4.097610 5.467050 19 C 8.171609 11.458547 12.308461 7.974431 9.425863 20 C 3.975452 7.546942 9.488609 4.771182 6.242533 21 C 4.688219 8.631879 10.857702 6.108261 7.266809 22 C 6.059643 9.846523 11.669524 6.985014 8.200938 23 C 6.749051 10.107832 11.256808 6.767214 8.246020 24 C 6.283984 9.205631 9.944670 5.592340 7.362160 25 C 4.971890 7.896614 8.988680 4.459114 6.311338 26 C 5.204075 2.363748 3.615427 2.349602 2.869952 27 C 6.352215 3.613493 2.343365 2.640378 3.661733 28 C 7.503035 4.066538 1.344051 4.021512 4.603036 29 C 7.740854 3.611725 2.347415 4.930862 4.929687 30 C 6.833731 2.344130 3.602713 4.781159 4.368528 31 C 5.531118 1.355791 4.055043 3.669335 3.335040 32 H 8.283733 6.172493 6.164519 4.913730 3.115215 33 H 6.209103 2.657631 5.893470 4.682453 2.125890 34 H 4.138971 4.753355 5.717078 0.972583 3.451023 35 H 2.844842 2.359734 6.090076 3.348653 4.011424 36 H 2.442387 7.132667 10.547889 6.047983 6.851351 37 H 4.410498 8.649190 11.383127 6.625289 7.511832 38 H 6.753079 10.704938 12.721982 8.011767 9.059036 39 H 7.106782 9.642776 9.787917 5.758876 7.680116 40 H 4.915147 7.283429 7.967253 3.582057 5.776790 41 H 6.501315 4.497515 2.583741 2.248332 3.931154 42 H 8.764800 4.498138 2.587584 5.970553 5.889488 43 H 7.269767 2.557575 4.499266 5.745220 5.020757 44 H 3.696838 2.323767 6.411105 3.345478 2.051449 45 H 3.624897 3.890347 6.706621 2.569303 2.057693 46 H 4.223825 4.805377 5.409688 2.567284 5.213662 47 H 3.538359 4.576959 6.401362 3.903287 5.931510 48 H 4.648425 3.724873 4.678756 3.271751 5.180286 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850053 6.687981 0.000000 9 N 9.806803 12.012146 7.606829 0.000000 10 C 1.318929 1.355934 6.151930 10.862765 0.000000 11 C 2.201379 1.318640 5.760525 11.720553 2.082932 12 C 2.440272 3.587302 3.289156 9.910158 3.467998 13 C 3.198420 4.419641 2.953940 9.960777 4.224070 14 C 4.643618 5.818286 2.463278 10.008215 5.715128 15 C 5.691118 6.889036 3.133105 10.287446 6.726767 16 C 4.971680 6.463438 1.301527 8.865654 6.189018 17 C 6.463252 8.097401 2.300812 7.744389 7.715789 18 C 5.740625 7.617310 1.376348 6.843749 7.044914 19 C 8.882227 11.095550 6.465073 1.159408 9.992591 20 C 6.220226 8.288887 2.455740 5.377792 7.515559 21 C 7.228566 9.254318 3.729590 4.819511 8.481772 22 C 7.971393 10.079563 4.867787 3.501338 9.180517 23 C 7.830518 10.036564 5.070830 2.586426 9.011437 24 C 6.910878 9.155634 4.228671 3.501590 8.108490 25 C 6.047268 8.245363 2.849240 4.820646 7.316203 26 C 3.621652 4.165734 4.410022 11.310548 4.258830 27 C 4.001081 4.543244 5.167539 11.524642 4.470211 28 C 4.963479 4.962369 6.510221 12.848998 5.124921 29 C 5.550913 5.068471 7.178685 13.908862 5.573325 30 C 5.280577 4.723192 6.658417 13.740170 5.399246 31 C 4.366823 4.258927 5.336343 12.503177 4.762320 32 H 2.094521 2.144691 6.882818 10.891492 1.077437 33 H 3.224369 2.146985 6.088950 12.467932 3.140519 34 H 3.497003 5.416928 1.961617 8.143546 4.744205 35 H 5.063490 5.866855 3.314897 10.914437 6.006017 36 H 7.350807 8.954488 3.340548 7.705669 8.581765 37 H 7.624262 9.511511 4.075869 5.620152 8.857419 38 H 8.840902 10.899181 5.825713 3.483120 10.017863 39 H 7.088742 9.347394 4.861809 3.484106 8.221012 40 H 5.505153 7.690805 2.492030 5.632028 6.768415 41 H 3.954678 4.918589 4.919572 10.749647 4.542483 42 H 6.462289 5.754306 8.247161 14.916726 6.339135 43 H 6.035836 5.192053 7.413524 14.629952 6.057756 44 H 3.283720 3.899771 3.763662 10.633857 4.107066 45 H 2.618281 4.195339 2.695620 8.930959 3.814374 46 H 5.622660 7.074594 2.924663 9.531963 6.711086 47 H 6.652014 7.841443 3.442842 10.486274 7.718282 48 H 5.880069 6.795565 4.132832 11.228176 6.761238 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439164 1.547847 0.000000 14 C 4.696057 2.528905 1.560222 0.000000 15 C 5.866769 3.896899 2.549975 1.529057 0.000000 16 C 5.365714 2.892100 2.503824 1.499645 2.477762 17 C 7.054249 4.644499 4.772262 3.903892 4.682958 18 C 6.703039 4.263513 4.238445 3.656525 4.326035 19 C 10.730360 8.836017 8.881284 8.881459 9.192123 20 C 7.544392 5.242686 5.249885 4.912729 5.438204 21 C 8.531238 6.309908 6.508885 6.131035 6.725169 22 C 9.485346 7.381087 7.567877 7.321315 7.829440 23 C 9.563959 7.548660 7.585125 7.508339 7.869318 24 C 8.698371 6.686870 6.541524 6.558262 6.809018 25 C 7.652581 5.486700 5.287330 5.200095 5.508822 26 C 3.289513 2.527678 1.516853 2.516186 3.004279 27 C 4.022409 3.635818 2.525820 3.555064 3.568025 28 C 4.602945 4.770995 3.793498 4.696200 4.572141 29 C 4.614748 5.106150 4.334252 5.072556 5.081152 30 C 3.982060 4.384029 3.832056 4.406774 4.702419 31 C 3.266272 3.081948 2.546910 3.134034 3.707946 32 H 3.123128 4.454047 5.119058 6.635894 7.563717 33 H 1.077244 2.824390 3.702186 4.709050 5.898024 34 H 4.704335 2.636350 1.919525 2.479704 3.009577 35 H 4.634529 2.753615 2.157486 1.089612 2.153875 36 H 7.918897 5.584710 5.822010 4.936899 5.688631 37 H 8.707419 6.489341 6.815441 6.306800 7.009188 38 H 10.311632 8.253835 8.534823 8.253658 8.805333 39 H 9.001804 7.131157 6.870173 7.025388 7.144794 40 H 7.110134 4.980038 4.552576 4.566417 4.737496 41 H 4.530852 3.894654 2.722372 3.780400 3.654376 42 H 5.438133 6.153152 5.413603 6.115846 6.037409 43 H 4.437518 5.042202 4.676269 5.095359 5.453645 44 H 2.639336 1.086296 2.183238 2.663895 4.134571 45 H 3.272496 1.087351 2.157227 2.846413 4.213053 46 H 6.183507 4.174979 2.772046 2.157853 1.088361 47 H 6.752564 4.686186 3.498521 2.163478 1.088354 48 H 5.818318 4.236232 2.805392 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715940 6.598199 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714136 3.015062 2.496367 3.708436 1.398893 22 C 5.964672 4.392390 3.763910 2.446757 2.417182 23 C 6.305755 5.195478 4.257333 1.427017 2.791368 24 C 5.521170 4.938338 3.753446 2.446555 2.417678 25 C 4.140534 3.761286 2.479084 3.709155 1.398279 26 C 3.835225 6.192015 5.722830 10.258404 6.734905 27 C 4.828150 7.187976 6.530394 10.534598 7.363236 28 C 6.071599 8.466954 7.874994 11.877492 8.739433 29 C 6.522905 8.911625 8.507898 12.899062 9.517993 30 C 5.829130 8.135023 7.910538 12.682445 9.047152 31 C 4.500064 6.781970 6.560211 11.426551 7.714736 32 H 7.059080 8.501046 7.732380 10.104219 8.038258 33 H 5.474206 7.182832 7.017734 11.440528 8.010865 34 H 2.470607 4.214451 3.203806 7.088412 3.803001 35 H 2.117625 4.259869 4.326763 9.774130 5.691204 36 H 3.478433 1.076107 2.207416 6.598728 2.934284 37 H 4.825376 2.718522 2.721964 4.570572 2.155799 38 H 6.851484 5.050291 4.634634 2.667511 3.396655 39 H 6.157527 5.876035 4.619403 2.667716 3.397221 40 H 3.756287 4.032603 2.677011 4.580308 2.144386 41 H 4.848020 7.102752 6.268855 9.801708 6.920721 42 H 7.580100 9.971387 9.579908 13.921388 10.586450 43 H 6.474546 8.684550 8.601584 13.555194 9.809011 44 H 3.044652 4.662579 4.599630 9.535509 5.744058 45 H 2.631686 3.929776 3.455140 7.854395 4.314497 46 H 2.745163 4.782456 4.140534 8.473150 5.014449 47 H 2.699101 4.526523 4.395806 9.382166 5.560854 48 H 3.427872 5.713628 5.374997 10.150577 6.475080 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015565 9.053935 8.999724 7.885248 6.674632 27 C 8.706750 9.619119 9.369612 8.139325 7.047017 28 C 10.083735 11.000607 10.733170 9.484542 8.413112 29 C 10.820433 11.834061 11.694415 10.505346 9.356620 30 C 10.279608 11.387091 11.407792 10.316695 9.085835 31 C 8.923610 10.050476 10.126589 9.085129 7.826131 32 H 8.965336 9.529006 9.243453 8.345562 7.704774 33 H 8.978261 10.028607 10.214835 9.380504 8.252748 34 H 5.149417 6.027773 5.844305 4.703569 3.518124 35 H 6.802451 8.064191 8.377854 7.511513 6.139679 36 H 2.909868 4.235157 5.267307 5.289007 4.294266 37 H 1.080595 2.125993 3.378670 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399719 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286571 9.087276 8.705631 7.418925 6.424044 42 H 11.894997 12.899965 12.734555 11.526079 10.397065 43 H 10.990444 12.148139 12.253611 11.212479 9.951784 44 H 6.707930 7.877695 8.206720 7.445639 6.197805 45 H 5.310366 6.355925 6.568158 5.796774 4.630994 46 H 6.362808 7.338523 7.212656 6.061710 4.842005 47 H 6.749253 7.894679 8.044689 7.085028 5.784454 48 H 7.780738 8.868360 8.852772 7.736730 6.467186 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390003 2.373276 2.711019 2.385951 1.380404 32 H 5.139030 5.138065 5.713493 6.260374 6.255915 33 H 3.393448 4.306834 4.736417 4.447866 3.557558 34 H 3.181755 3.591552 4.973208 5.854978 5.614919 35 H 2.709641 3.938198 4.876653 4.949765 4.038842 36 H 7.234999 8.256655 9.528898 9.938487 9.113453 37 H 8.326206 9.154278 10.513627 11.135704 10.472678 38 H 10.034537 10.646550 12.028945 12.830335 12.335225 39 H 8.101301 8.173124 9.470032 10.584980 10.536371 40 H 5.845865 6.097967 7.446173 8.444963 8.270389 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140641 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898798 4.197546 5.176108 5.236883 4.263341 45 H 3.443766 4.433339 5.668864 6.124764 5.451778 46 H 3.360044 3.611773 4.716671 5.485281 5.324358 47 H 3.995971 4.611113 5.522659 5.913014 5.448152 48 H 2.664147 3.038905 3.795324 4.214933 3.949903 31 32 33 34 35 31 C 0.000000 32 H 5.718157 0.000000 33 H 2.931714 4.152732 0.000000 34 H 4.416221 5.387797 5.245912 0.000000 35 H 2.804193 7.004721 4.399329 3.488919 0.000000 36 H 7.763599 9.348433 8.016965 5.250816 5.199752 37 H 9.098597 9.414048 9.050787 5.696944 6.828780 38 H 10.984065 10.350234 10.832976 7.057767 8.936617 39 H 9.377554 8.349957 9.753003 4.964095 8.038099 40 H 7.067440 7.169683 7.724818 2.691307 5.585028 41 H 3.358316 5.064827 5.006075 3.154309 4.414027 42 H 3.376734 6.944017 5.221628 6.904316 5.947109 43 H 2.129375 6.934678 3.784783 6.532454 4.530395 44 H 2.971872 5.153341 2.541459 3.533680 2.451238 45 H 4.131009 4.682111 3.705328 2.395316 3.255530 46 H 4.353272 7.438466 6.391716 2.553100 3.054028 47 H 4.500957 8.579767 6.691608 3.837540 2.508617 48 H 3.199581 7.595493 5.774707 3.652753 2.478191 36 37 38 39 40 36 H 0.000000 37 H 2.263698 0.000000 38 H 4.686248 2.449370 0.000000 39 H 6.303976 4.943485 4.291451 0.000000 40 H 4.768683 4.285771 4.942301 2.466037 0.000000 41 H 8.176007 8.844879 10.138405 7.348748 5.423000 42 H 10.993690 12.213711 13.901012 11.567003 9.466485 43 H 9.610217 11.098943 13.062591 11.485912 9.182585 44 H 5.522609 6.719337 8.685100 7.983287 5.777349 45 H 4.826417 5.502906 7.206479 6.318636 4.272388 46 H 5.800073 6.802255 8.358605 6.287277 3.970754 47 H 5.429693 6.936716 8.818382 7.499615 5.132921 48 H 6.718214 8.072454 9.857067 7.990507 5.625086 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657502 6.246348 4.715465 0.000000 45 H 4.478290 7.181648 6.118512 1.767101 0.000000 46 H 3.371589 6.436954 6.187936 4.651611 4.331815 47 H 4.720293 6.816463 6.074750 4.766780 4.906349 48 H 3.315856 5.104034 4.705318 4.427657 4.776918 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389121 0.0704132 0.0657428 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6404785041 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6006266639 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= -0.000002 -0.000002 0.000003 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 385. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2750 394. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1275. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3188 385. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 A.U. after 2 cycles NFock= 2 Conv=0.63D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000103 0.000005660 0.000002226 2 9 0.000002870 0.000004280 0.000002004 3 9 -0.000002763 -0.000002367 -0.000001222 4 8 -0.000001061 -0.000001320 -0.000000623 5 7 0.000004710 -0.000001272 0.000000112 6 7 0.000004664 -0.000003689 -0.000000841 7 7 0.000007328 -0.000003095 -0.000000273 8 7 -0.000001412 0.000001224 0.000000324 9 7 -0.000003657 -0.000007411 -0.000003333 10 6 0.000006152 -0.000004706 -0.000001021 11 6 0.000006450 -0.000000819 0.000000373 12 6 0.000003115 0.000000550 0.000000613 13 6 0.000000270 0.000000713 0.000000357 14 6 -0.000001121 0.000003158 0.000001056 15 6 -0.000004026 0.000003376 0.000000811 16 6 -0.000000912 0.000003129 0.000001109 17 6 -0.000000283 0.000004021 0.000001501 18 6 -0.000001121 0.000001708 0.000000482 19 6 -0.000003138 -0.000005924 -0.000002586 20 6 -0.000001608 -0.000000255 -0.000000270 21 6 -0.000000896 -0.000000022 -0.000000141 22 6 -0.000001408 -0.000001852 -0.000000891 23 6 -0.000002661 -0.000003975 -0.000001880 24 6 -0.000003443 -0.000004209 -0.000002067 25 6 -0.000002907 -0.000002353 -0.000001280 26 6 0.000000204 0.000000830 0.000000355 27 6 -0.000001204 -0.000000856 -0.000000539 28 6 -0.000001304 -0.000000750 -0.000000452 29 6 -0.000000049 0.000001028 0.000000399 30 6 0.000001380 0.000002744 0.000001166 31 6 0.000001357 0.000002679 0.000001187 32 1 0.000006538 -0.000006656 -0.000001752 33 1 0.000006806 0.000000874 0.000001176 34 1 -0.000001327 -0.000001168 -0.000000623 35 1 -0.000000122 0.000004753 0.000001804 36 1 0.000000132 0.000004823 0.000001858 37 1 0.000000167 0.000001563 0.000000616 38 1 -0.000000788 -0.000001700 -0.000000733 39 1 -0.000004420 -0.000005837 -0.000002787 40 1 -0.000003512 -0.000002527 -0.000001393 41 1 -0.000002289 -0.000002232 -0.000001137 42 1 -0.000000174 0.000001063 0.000000392 43 1 0.000002413 0.000004144 0.000001899 44 1 0.000004020 0.000002344 0.000001391 45 1 0.000003120 0.000000058 0.000000429 46 1 -0.000005018 0.000001759 0.000000062 47 1 -0.000004969 0.000005022 0.000001321 48 1 -0.000004209 0.000003493 0.000000817 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007411 RMS 0.000002782 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 0.000000032 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 Trust test= 0.00D+00 RLast= 1.82D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 ITU= -1 1 1 -1 0 0 Eigenvalues --- 0.00214 0.00236 0.00286 0.00347 0.00690 Eigenvalues --- 0.00846 0.01130 0.01346 0.01686 0.01775 Eigenvalues --- 0.01830 0.01886 0.01950 0.02112 0.02123 Eigenvalues --- 0.02184 0.02193 0.02229 0.02240 0.02241 Eigenvalues --- 0.02249 0.02257 0.02271 0.02276 0.02282 Eigenvalues --- 0.02297 0.02311 0.02315 0.02323 0.02559 Eigenvalues --- 0.02572 0.02659 0.03167 0.03827 0.04706 Eigenvalues --- 0.04834 0.04969 0.05396 0.05446 0.05609 Eigenvalues --- 0.05697 0.05949 0.05988 0.06560 0.06920 Eigenvalues --- 0.07553 0.08290 0.08498 0.09616 0.12743 Eigenvalues --- 0.15361 0.15540 0.15733 0.15897 0.15982 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16016 Eigenvalues --- 0.16038 0.16077 0.16149 0.16420 0.17066 Eigenvalues --- 0.19154 0.19438 0.20611 0.22057 0.22255 Eigenvalues --- 0.22803 0.22914 0.23094 0.23619 0.24025 Eigenvalues --- 0.24222 0.24615 0.24945 0.24995 0.25089 Eigenvalues --- 0.25169 0.25708 0.25832 0.26256 0.26364 Eigenvalues --- 0.29497 0.30041 0.30479 0.31350 0.32697 Eigenvalues --- 0.33715 0.34244 0.34793 0.34956 0.35009 Eigenvalues --- 0.35082 0.35169 0.35370 0.35844 0.35949 Eigenvalues --- 0.35980 0.35993 0.36032 0.36093 0.36190 Eigenvalues --- 0.36403 0.36488 0.36603 0.37085 0.38498 Eigenvalues --- 0.39120 0.40123 0.41396 0.42298 0.42912 Eigenvalues --- 0.43222 0.43899 0.46112 0.46341 0.46862 Eigenvalues --- 0.47236 0.47573 0.47652 0.47990 0.48350 Eigenvalues --- 0.48846 0.49393 0.50334 0.52336 0.52772 Eigenvalues --- 0.53482 0.53981 0.54560 0.55838 0.60177 Eigenvalues --- 0.63673 0.67423 1.28859 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-2.59065384D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.13995195D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003626 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 0.00000 0.00000 -0.00000 -0.00000 3.27146 R2 3.23498 -0.00000 0.00000 0.00000 0.00000 3.23498 R3 2.56207 0.00000 0.00000 0.00000 0.00000 2.56207 R4 2.53989 -0.00000 0.00000 -0.00000 -0.00000 2.53989 R5 2.65512 -0.00000 0.00000 -0.00000 -0.00000 2.65512 R6 1.83791 -0.00000 0.00000 0.00000 0.00000 1.83791 R7 2.54863 0.00000 0.00000 0.00000 0.00000 2.54863 R8 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R9 2.72579 0.00000 0.00000 -0.00000 -0.00000 2.72579 R10 2.49241 -0.00000 0.00000 -0.00000 -0.00000 2.49241 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49187 -0.00000 0.00000 -0.00000 -0.00000 2.49187 R13 2.45953 0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19096 -0.00000 0.00000 -0.00000 -0.00000 2.19096 R16 2.03606 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R35 2.60987 0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64087 0.00000 0.00000 0.00000 0.00000 2.64087 R40 2.61221 0.00000 0.00000 -0.00000 -0.00000 2.61221 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62874 0.00000 0.00000 0.00000 0.00000 2.62874 R44 2.62672 0.00000 0.00000 0.00000 0.00000 2.62672 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 -0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 -0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85433 -0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00917 D103 -0.00150 0.00000 0.00000 -0.00000 -0.00000 -0.00150 D104 3.13876 -0.00000 0.00000 -0.00000 -0.00000 3.13875 D105 0.02865 -0.00000 0.00000 0.00000 0.00000 0.02865 D106 -3.13394 -0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11940 -0.00000 0.00000 0.00000 0.00000 -3.11940 D108 0.00120 0.00000 0.00000 0.00000 0.00000 0.00120 D109 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D110 -0.00129 -0.00000 0.00000 0.00000 0.00000 -0.00129 D111 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D112 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D113 -3.13827 0.00000 0.00000 0.00000 0.00000 -3.13827 D114 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D115 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D117 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D118 3.13423 0.00000 0.00000 -0.00000 -0.00000 3.13423 D119 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12265 -0.00000 0.00000 -0.00000 -0.00000 3.12265 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000219 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.437993D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902556 8.103170 6.706899 2 9 0 -1.698143 11.030761 3.033309 3 9 0 2.321069 9.169929 -0.074326 4 8 0 1.177347 8.315350 4.492193 5 7 0 1.079657 11.286625 4.980821 6 7 0 2.365378 11.070329 5.325884 7 7 0 2.158742 13.024931 4.211954 8 7 0 -0.480471 7.326282 6.511767 9 7 0 3.576949 4.014933 12.028661 10 6 0 2.968327 12.140042 4.844490 11 6 0 0.977415 12.448242 4.315445 12 6 0 0.046902 10.313784 5.240812 13 6 0 0.063491 9.133609 4.239443 14 6 0 -1.258088 8.319198 4.395836 15 6 0 -1.262391 7.089511 3.487064 16 6 0 -1.427845 7.895333 5.824281 17 6 0 -2.170505 7.374883 8.072267 18 6 0 -0.877180 7.027860 7.795471 19 6 0 2.820674 4.525109 11.313122 20 6 0 0.069115 6.385340 8.712503 21 6 0 -0.209271 6.270951 10.078635 22 6 0 0.686444 5.660027 10.934122 23 6 0 1.889784 5.153193 10.432592 24 6 0 2.181262 5.264662 9.070391 25 6 0 1.275624 5.875329 8.223210 26 6 0 0.192691 9.629689 2.811838 27 6 0 1.221302 9.171737 1.994941 28 6 0 1.317620 9.628091 0.693562 29 6 0 0.423892 10.533471 0.153340 30 6 0 -0.604498 11.000351 0.960156 31 6 0 -0.698085 10.542381 2.259010 32 1 0 4.028991 12.289419 4.960879 33 1 0 0.037731 12.824082 3.946403 34 1 0 0.992103 7.854249 5.328248 35 1 0 -2.085124 8.974981 4.125257 36 1 0 -2.727337 7.232247 8.981992 37 1 0 -1.127394 6.672916 10.482568 38 1 0 0.464642 5.578269 11.988088 39 1 0 3.110500 4.871977 8.683979 40 1 0 1.494755 5.956405 7.169144 41 1 0 1.937722 8.464938 2.381635 42 1 0 0.534358 10.864932 -0.868189 43 1 0 -1.329100 11.713524 0.596337 44 1 0 -0.907571 10.831500 5.209355 45 1 0 0.199081 9.920995 6.243255 46 1 0 -0.411921 6.452171 3.721641 47 1 0 -2.177880 6.517976 3.627580 48 1 0 -1.197566 7.387333 2.442090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849399 0.000000 3 F 8.626080 5.410560 0.000000 4 O 4.647102 4.215477 4.784507 0.000000 5 N 5.382542 3.402124 5.619254 3.012769 0.000000 6 N 6.201803 4.665798 5.725011 3.113899 1.348677 7 N 7.487671 4.499053 5.767113 4.818903 2.185701 8 N 2.551103 5.225472 7.390824 2.793796 4.523506 9 N 9.328388 12.568405 13.214898 9.002779 10.430054 10 C 7.364249 5.127068 5.782324 4.237923 2.077012 11 C 6.297054 3.288121 5.641173 4.141499 1.342585 12 C 3.966803 2.903845 5.893296 2.414969 1.442428 13 C 3.993442 2.856099 4.868940 1.405029 2.493534 14 C 2.844636 3.066383 5.789340 2.437344 3.822680 15 C 3.752996 3.991144 5.463774 2.909517 5.033117 16 C 1.731180 4.206364 7.104402 2.955994 4.301146 17 C 1.711879 6.243370 9.474355 4.990944 5.951665 18 C 2.538391 6.274982 8.760763 4.097605 5.467042 19 C 8.171608 11.458557 12.308450 7.974429 9.425883 20 C 3.975452 7.546945 9.488603 4.771177 6.242535 21 C 4.688221 8.631868 10.857684 6.108241 7.266775 22 C 6.059644 9.846517 11.669505 6.984997 8.200915 23 C 6.749050 10.107840 11.256799 6.767211 8.246035 24 C 6.283982 9.205653 9.944672 5.592355 7.362211 25 C 4.971888 7.896635 8.988684 4.459131 6.311387 26 C 5.204067 2.363749 3.615427 2.349602 2.869954 27 C 6.352211 3.613494 2.343365 2.640379 3.661734 28 C 7.503033 4.066538 1.344051 4.021513 4.603038 29 C 7.740850 3.611725 2.347415 4.930862 4.929690 30 C 6.833724 2.344130 3.602712 4.781159 4.368533 31 C 5.531108 1.355791 4.055043 3.669335 3.335045 32 H 8.283696 6.172505 6.164536 4.913733 3.115215 33 H 6.209077 2.657631 5.893449 4.682444 2.125889 34 H 4.138963 4.753357 5.717077 0.972583 3.451025 35 H 2.844841 2.359733 6.090078 3.348653 4.011425 36 H 2.442388 7.132656 10.547887 6.047972 6.851318 37 H 4.410500 8.649164 11.383101 6.625256 7.511765 38 H 6.753081 10.704924 12.721957 8.011742 9.058993 39 H 7.106779 9.642809 9.787927 5.758904 7.680196 40 H 4.915142 7.283462 7.967270 3.582099 5.776877 41 H 6.501313 4.497515 2.583741 2.248332 3.931152 42 H 8.764797 4.498138 2.587583 5.970553 5.889491 43 H 7.269759 2.557575 4.499266 5.745221 5.020762 44 H 3.696808 2.323766 6.411102 3.345478 2.051449 45 H 3.624860 3.890347 6.706622 2.569304 2.057693 46 H 4.223841 4.805378 5.409696 2.567286 5.213663 47 H 3.538389 4.576956 6.401367 3.903288 5.931511 48 H 4.648441 3.724873 4.678759 3.271750 5.180287 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850058 6.687988 0.000000 9 N 9.806821 12.012172 7.606827 0.000000 10 C 1.318929 1.355934 6.151935 10.862786 0.000000 11 C 2.201380 1.318640 5.760533 11.720580 2.082932 12 C 2.440272 3.587302 3.289166 9.910179 3.467998 13 C 3.198425 4.419640 2.953943 9.960781 4.224073 14 C 4.643621 5.818287 2.463276 10.008211 5.715131 15 C 5.691123 6.889037 3.133095 10.287425 6.726771 16 C 4.971674 6.463434 1.301527 8.865653 6.189012 17 C 6.463217 8.097372 2.300812 7.744388 7.715755 18 C 5.740610 7.617301 1.376347 6.843748 7.044900 19 C 8.882242 11.095572 6.465071 1.159408 9.992608 20 C 6.220220 8.288887 2.455739 5.377791 7.515554 21 C 7.228519 9.254278 3.729587 4.819511 8.481723 22 C 7.971356 10.079534 4.867784 3.501339 9.180479 23 C 7.830527 10.036579 5.070828 2.586426 9.011448 24 C 6.910933 9.155691 4.228671 3.501590 8.108548 25 C 6.047321 8.245415 2.849241 4.820646 7.316257 26 C 3.621663 4.165735 4.410023 11.310549 4.258838 27 C 4.001093 4.543241 5.167538 11.524637 4.470219 28 C 4.963492 4.962367 6.510220 12.848992 5.124933 29 C 5.550927 5.068474 7.178686 13.908859 5.573339 30 C 5.280590 4.723199 6.658419 13.740173 5.399261 31 C 4.366835 4.258932 5.336346 12.503183 4.762332 32 H 2.094521 2.144691 6.882821 10.891511 1.077437 33 H 3.224369 2.146985 6.088959 12.467961 3.140519 34 H 3.497007 5.416928 1.961617 8.143544 4.744207 35 H 5.063493 5.866857 3.314898 10.914437 6.006020 36 H 7.350765 8.954452 3.340548 7.705668 8.581722 37 H 7.624178 9.511434 4.075863 5.620153 8.857331 38 H 8.840842 10.899129 5.825709 3.483120 10.017799 39 H 7.088835 9.347487 4.861810 3.484106 8.221111 40 H 5.505253 7.690898 2.492033 5.632029 6.768515 41 H 3.954688 4.918582 4.919571 10.749638 4.542487 42 H 6.462303 5.754309 8.247161 14.916722 6.339149 43 H 6.035849 5.192063 7.413526 14.629957 6.057771 44 H 3.283719 3.899772 3.763674 10.633882 4.107066 45 H 2.618278 4.195339 2.695631 8.930984 3.814372 46 H 5.622665 7.074594 2.924649 9.531935 6.711091 47 H 6.652018 7.841444 3.442831 10.486251 7.718286 48 H 5.880076 6.795566 4.132822 11.228153 6.761244 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439161 1.547847 0.000000 14 C 4.696057 2.528904 1.560223 0.000000 15 C 5.866767 3.896899 2.549976 1.529057 0.000000 16 C 5.365711 2.892096 2.503822 1.499645 2.477763 17 C 7.054225 4.644477 4.772253 3.903893 4.682968 18 C 6.703034 4.263509 4.238441 3.656523 4.326033 19 C 10.730384 8.836035 8.881288 8.881456 9.192103 20 C 7.544396 5.242690 5.249884 4.912727 5.438196 21 C 8.531208 6.309884 6.508869 6.131030 6.725169 22 C 9.485327 7.381073 7.567865 7.321310 7.829435 23 C 9.563977 7.548674 7.585127 7.508336 7.869301 24 C 8.698424 6.686912 6.541541 6.558260 6.808991 25 C 7.652630 5.486741 5.287349 5.200094 5.508796 26 C 3.289509 2.527678 1.516853 2.516187 3.004280 27 C 4.022400 3.635817 2.525820 3.555066 3.568029 28 C 4.602937 4.770995 3.793498 4.696202 4.572145 29 C 4.614743 5.106150 4.334252 5.072558 5.081155 30 C 3.982060 4.384029 3.832056 4.406774 4.702421 31 C 3.266272 3.081949 2.546910 3.134034 3.707947 32 H 3.123128 4.454047 5.119062 6.635897 7.563723 33 H 1.077244 2.824390 3.702179 4.709046 5.898018 34 H 4.704334 2.636354 1.919526 2.479703 3.009573 35 H 4.634530 2.753615 2.157487 1.089612 2.153875 36 H 7.918868 5.584684 5.821999 4.936900 5.688644 37 H 8.707355 6.489291 6.815411 6.306793 7.009198 38 H 10.311592 8.253807 8.534803 8.253652 8.805334 39 H 9.001886 7.131220 6.870203 7.025388 7.144758 40 H 7.110218 4.980109 4.552614 4.566418 4.737457 41 H 4.530842 3.894653 2.722372 3.780403 3.654381 42 H 5.438128 6.153152 5.413603 6.115847 6.037412 43 H 4.437520 5.042203 4.676269 5.095359 5.453646 44 H 2.639338 1.086296 2.183238 2.663895 4.134570 45 H 3.272497 1.087352 2.157227 2.846411 4.213051 46 H 6.183505 4.174979 2.772047 2.157853 1.088361 47 H 6.752563 4.686185 3.498522 2.163477 1.088354 48 H 5.818316 4.236232 2.805391 2.165446 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715938 6.598199 5.684343 0.000000 20 C 3.586473 2.530809 1.466033 4.218384 0.000000 21 C 4.714134 3.015065 2.496367 3.708436 1.398893 22 C 5.964670 4.392391 3.763910 2.446757 2.417182 23 C 6.305753 5.195478 4.257332 1.427018 2.791367 24 C 5.521169 4.938336 3.753446 2.446555 2.417678 25 C 4.140534 3.761283 2.479083 3.709155 1.398279 26 C 3.835224 6.192008 5.722826 10.258405 6.734903 27 C 4.828150 7.187971 6.530390 10.534593 7.363232 28 C 6.071599 8.466951 7.874990 11.877485 8.739429 29 C 6.522905 8.911621 8.507895 12.899059 9.517990 30 C 5.829129 8.135018 7.910536 12.682447 9.047152 31 C 4.500063 6.781963 6.560209 11.426556 7.714736 32 H 7.059073 8.501009 7.732363 10.104233 8.038249 33 H 5.474203 7.182815 7.017733 11.440554 8.010873 34 H 2.470604 4.214442 3.203800 7.088411 3.802996 35 H 2.117625 4.259869 4.326763 9.774130 5.691204 36 H 3.478434 1.076107 2.207416 6.598726 2.934283 37 H 4.825372 2.718527 2.721963 4.570573 2.155798 38 H 6.851482 5.050295 4.634634 2.667511 3.396655 39 H 6.157527 5.876032 4.619402 2.667716 3.397220 40 H 3.756287 4.032597 2.677009 4.580308 2.144385 41 H 4.848020 7.102748 6.268851 9.801699 6.920715 42 H 7.580100 9.971383 9.579905 13.921385 10.586447 43 H 6.474545 8.684544 8.601582 13.555199 9.809011 44 H 3.044650 4.662560 4.599630 9.535531 5.744066 45 H 2.631679 3.929747 3.455133 7.854418 4.314502 46 H 2.745163 4.782464 4.140529 8.473124 5.014435 47 H 2.699104 4.526542 4.395807 9.382144 5.560847 48 H 3.427872 5.713638 5.374994 10.150556 6.475071 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782773 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015549 9.053922 8.999724 7.885262 6.674647 27 C 8.706733 9.619103 9.369607 8.139333 7.047027 28 C 10.083719 11.000591 10.733163 9.484548 8.413120 29 C 10.820418 11.834047 11.694412 10.505355 9.356631 30 C 10.279595 11.387080 11.407793 10.316709 9.085849 31 C 8.923597 10.050466 10.126592 9.085145 7.826147 32 H 8.965280 9.528961 9.243461 8.345621 7.704829 33 H 8.978240 10.028595 10.214856 9.380554 8.252795 34 H 5.149399 6.027758 5.844302 4.703583 3.518141 35 H 6.802448 8.064189 8.377854 7.511515 6.139681 36 H 2.909874 4.235160 5.267306 5.289002 4.294260 37 H 1.080595 2.125994 3.378671 3.863241 3.393426 38 H 2.140089 1.080150 2.152042 3.399720 3.862674 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383976 2.136478 1.079651 41 H 8.286553 9.087258 8.705622 7.418930 6.424051 42 H 11.894982 12.899950 12.734552 11.526087 10.397074 43 H 10.990431 12.148129 12.253615 11.212495 9.951799 44 H 6.707914 7.877688 8.206739 7.445681 6.197846 45 H 5.310339 6.355911 6.568177 5.796824 4.631045 46 H 6.362804 7.338514 7.212632 6.061674 4.841970 47 H 6.749263 7.894681 8.044670 7.084992 5.784419 48 H 7.780736 8.868353 8.852753 7.736703 6.467161 26 27 28 29 30 26 C 0.000000 27 C 1.391072 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390003 2.373277 2.711019 2.385951 1.380404 32 H 5.139041 5.138078 5.713510 6.260393 6.255933 33 H 3.393435 4.306816 4.736397 4.447848 3.557545 34 H 3.181755 3.591552 4.973207 5.854978 5.614919 35 H 2.709641 3.938200 4.876655 4.949766 4.038842 36 H 7.234991 8.256649 9.528894 9.938482 9.113447 37 H 8.326178 9.154250 10.513601 11.135679 10.472652 38 H 10.034517 10.646527 12.028922 12.830314 12.335206 39 H 8.101326 8.173142 9.470048 10.584999 10.536395 40 H 5.845896 6.097993 7.446195 8.444986 8.270416 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898796 4.197544 5.176105 5.236880 4.263339 45 H 3.443767 4.433340 5.668864 6.124765 5.451778 46 H 3.360047 3.611779 4.716677 5.485286 5.324361 47 H 3.995972 4.611116 5.522662 5.913016 5.448152 48 H 2.664148 3.038908 3.795327 4.214936 3.949905 31 32 33 34 35 31 C 0.000000 32 H 5.718172 0.000000 33 H 2.931703 4.152732 0.000000 34 H 4.416221 5.387799 5.245909 0.000000 35 H 2.804193 7.004725 4.399328 3.488919 0.000000 36 H 7.763591 9.348385 8.016943 5.250806 5.199753 37 H 9.098570 9.413951 9.050735 5.696914 6.828774 38 H 10.984048 10.350159 10.832947 7.057746 8.936614 39 H 9.377582 8.350063 9.753077 4.964120 8.038103 40 H 7.067470 7.169787 7.724892 2.691351 5.585032 41 H 3.358316 5.064836 5.006057 3.154308 4.414029 42 H 3.376734 6.944038 5.221610 6.904316 5.947110 43 H 2.129375 6.934697 3.784774 6.532455 4.530394 44 H 2.971870 5.153340 2.541461 3.533684 2.451237 45 H 4.131010 4.682108 3.705331 2.395321 3.255527 46 H 4.353274 7.438473 6.391710 2.553094 3.054028 47 H 4.500956 8.579772 6.691603 3.837537 2.508616 48 H 3.199582 7.595501 5.774699 3.652748 2.478192 36 37 38 39 40 36 H 0.000000 37 H 2.263713 0.000000 38 H 4.686255 2.449371 0.000000 39 H 6.303969 4.943486 4.291451 0.000000 40 H 4.768674 4.285771 4.942301 2.466038 0.000000 41 H 8.176002 8.844851 10.138380 7.348763 5.423025 42 H 10.993686 12.213686 13.900990 11.567020 9.466505 43 H 9.610210 11.098918 13.062575 11.485938 9.182612 44 H 5.522586 6.719294 8.685080 7.983347 5.777412 45 H 4.826382 5.502847 7.206448 6.318709 4.272472 46 H 5.800083 6.802262 8.358601 6.287231 3.970702 47 H 5.429716 6.936742 8.818394 7.499564 5.132864 48 H 6.718227 8.072460 9.857065 7.990472 5.625050 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517424 0.000000 44 H 4.657501 6.246345 4.715463 0.000000 45 H 4.478290 7.181649 6.118512 1.767102 0.000000 46 H 3.371597 6.436959 6.187938 4.651611 4.331813 47 H 4.720298 6.816465 6.074749 4.766779 4.906347 48 H 3.315858 5.104038 4.705319 4.427656 4.776915 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389122 0.0704130 0.0657430 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6406441722 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6007923289 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= 0.000009 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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2552. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 2683 2666. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2552. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1211 313. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000096 0.000005633 0.000002145 2 9 0.000002940 0.000004252 0.000001966 3 9 -0.000002605 -0.000002452 -0.000001339 4 8 -0.000000967 -0.000001320 -0.000000701 5 7 0.000004730 -0.000001271 0.000000137 6 7 0.000004383 -0.000003689 -0.000000898 7 7 0.000007542 -0.000002960 -0.000000262 8 7 -0.000001581 0.000001311 0.000000257 9 7 -0.000003597 -0.000007456 -0.000003265 10 6 0.000006217 -0.000004591 -0.000001092 11 6 0.000006299 -0.000001249 0.000000519 12 6 0.000003173 0.000000644 0.000000612 13 6 0.000000059 0.000000861 0.000000243 14 6 -0.000001054 0.000003228 0.000001086 15 6 -0.000004052 0.000003371 0.000000788 16 6 -0.000000815 0.000003153 0.000001145 17 6 -0.000000223 0.000003966 0.000001501 18 6 -0.000001020 0.000001683 0.000000593 19 6 -0.000003227 -0.000005833 -0.000002708 20 6 -0.000001661 -0.000000241 -0.000000369 21 6 -0.000000838 -0.000000064 -0.000000103 22 6 -0.000001429 -0.000001900 -0.000000872 23 6 -0.000002692 -0.000003978 -0.000001832 24 6 -0.000003379 -0.000004185 -0.000002051 25 6 -0.000002944 -0.000002322 -0.000001262 26 6 0.000000093 0.000000898 0.000000354 27 6 -0.000001333 -0.000000831 -0.000000360 28 6 -0.000001476 -0.000000616 -0.000000434 29 6 -0.000000039 0.000001022 0.000000382 30 6 0.000001348 0.000002713 0.000001346 31 6 0.000001533 0.000002543 0.000001145 32 1 0.000006565 -0.000006667 -0.000001764 33 1 0.000006817 0.000000957 0.000001191 34 1 -0.000001332 -0.000001247 -0.000000556 35 1 -0.000000096 0.000004696 0.000001818 36 1 0.000000088 0.000004830 0.000001891 37 1 0.000000134 0.000001507 0.000000618 38 1 -0.000000801 -0.000001721 -0.000000785 39 1 -0.000004414 -0.000005800 -0.000002786 40 1 -0.000003473 -0.000002503 -0.000001398 41 1 -0.000002265 -0.000002269 -0.000001152 42 1 -0.000000176 0.000001062 0.000000387 43 1 0.000002424 0.000004148 0.000001882 44 1 0.000004113 0.000002322 0.000001412 45 1 0.000003114 0.000000104 0.000000365 46 1 -0.000005012 0.000001760 0.000000060 47 1 -0.000004956 0.000005019 0.000001317 48 1 -0.000004215 0.000003480 0.000000829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007542 RMS 0.000002781 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 0.000000047 Search for a local minimum. Step number 47 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 47 DE= 5.55D-11 DEPred=-1.44D-11 R=-3.86D+00 Trust test=-3.86D+00 RLast= 9.68D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00178 0.00236 0.00315 0.00349 0.00686 Eigenvalues --- 0.00847 0.01135 0.01354 0.01686 0.01777 Eigenvalues --- 0.01831 0.01889 0.01950 0.02113 0.02123 Eigenvalues --- 0.02184 0.02193 0.02229 0.02240 0.02242 Eigenvalues --- 0.02250 0.02257 0.02271 0.02277 0.02282 Eigenvalues --- 0.02297 0.02311 0.02315 0.02323 0.02567 Eigenvalues --- 0.02573 0.02660 0.03168 0.03845 0.04709 Eigenvalues --- 0.04834 0.04968 0.05391 0.05449 0.05609 Eigenvalues --- 0.05697 0.05960 0.05979 0.06566 0.06945 Eigenvalues --- 0.07573 0.08314 0.08513 0.09614 0.12750 Eigenvalues --- 0.15357 0.15556 0.15764 0.15896 0.15983 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16018 Eigenvalues --- 0.16040 0.16077 0.16150 0.16420 0.17059 Eigenvalues --- 0.19148 0.19451 0.20593 0.22057 0.22244 Eigenvalues --- 0.22823 0.22902 0.23094 0.23622 0.24021 Eigenvalues --- 0.24211 0.24618 0.24946 0.24996 0.25084 Eigenvalues --- 0.25173 0.25718 0.25842 0.26310 0.26394 Eigenvalues --- 0.29518 0.30051 0.30480 0.31348 0.32699 Eigenvalues --- 0.33749 0.34240 0.34795 0.34957 0.35009 Eigenvalues --- 0.35085 0.35178 0.35371 0.35846 0.35949 Eigenvalues --- 0.35980 0.35993 0.36032 0.36097 0.36192 Eigenvalues --- 0.36403 0.36488 0.36596 0.37102 0.38491 Eigenvalues --- 0.39149 0.40164 0.41405 0.42305 0.42915 Eigenvalues --- 0.43219 0.43902 0.46116 0.46352 0.46874 Eigenvalues --- 0.47245 0.47566 0.47661 0.47989 0.48377 Eigenvalues --- 0.48849 0.49402 0.50343 0.52331 0.52732 Eigenvalues --- 0.53484 0.53994 0.54594 0.55831 0.60170 Eigenvalues --- 0.63679 0.67408 1.28889 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-4.40787343D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77554497D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004780 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 -0.00000 0.00000 0.00000 0.00000 3.27146 R2 3.23498 0.00000 0.00000 -0.00000 -0.00000 3.23498 R3 2.56207 -0.00000 0.00000 -0.00000 -0.00000 2.56207 R4 2.53989 0.00000 0.00000 0.00000 0.00000 2.53989 R5 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R6 1.83791 0.00000 0.00000 0.00000 0.00000 1.83791 R7 2.54863 -0.00000 0.00000 -0.00000 -0.00000 2.54863 R8 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R9 2.72579 -0.00000 0.00000 0.00000 0.00000 2.72579 R10 2.49241 0.00000 0.00000 0.00000 0.00000 2.49241 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49187 0.00000 0.00000 0.00000 0.00000 2.49187 R13 2.45953 -0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19096 0.00000 0.00000 0.00000 0.00000 2.19096 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05480 -0.00000 0.00000 -0.00000 -0.00000 2.05480 R21 2.94839 -0.00000 0.00000 -0.00000 -0.00000 2.94839 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 -0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05907 -0.00000 0.00000 -0.00000 -0.00000 2.05907 R26 2.05670 0.00000 0.00000 0.00000 0.00000 2.05670 R27 2.05669 -0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58397 -0.00000 0.00000 0.00000 0.00000 2.58397 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 -0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69667 -0.00000 0.00000 -0.00000 -0.00000 2.69667 R33 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R34 2.64236 -0.00000 0.00000 -0.00000 -0.00000 2.64236 R35 2.60987 -0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64087 0.00000 0.00000 -0.00000 -0.00000 2.64087 R40 2.61221 0.00000 0.00000 0.00000 0.00000 2.61221 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62874 -0.00000 0.00000 -0.00000 -0.00000 2.62874 R44 2.62672 -0.00000 0.00000 -0.00000 -0.00000 2.62672 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85433 0.00000 0.00000 -0.00000 -0.00000 1.85433 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12737 -0.00000 0.00000 -0.00000 -0.00000 2.12737 A5 2.23743 0.00000 0.00000 0.00000 0.00000 2.23743 A6 1.78478 0.00000 0.00000 0.00000 0.00000 1.78478 A7 1.78531 -0.00000 0.00000 -0.00000 -0.00000 1.78531 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01154 -0.00000 0.00000 -0.00000 -0.00000 2.01154 A10 2.12122 0.00000 0.00000 -0.00000 -0.00000 2.12122 A11 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13894 0.00000 0.00000 0.00000 0.00000 2.13894 A14 2.21680 -0.00000 0.00000 -0.00000 -0.00000 2.21680 A15 1.97138 -0.00000 0.00000 -0.00000 -0.00000 1.97138 A16 1.87805 0.00000 0.00000 -0.00000 -0.00000 1.87805 A17 1.88557 0.00000 0.00000 0.00000 0.00000 1.88557 A18 1.93271 0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.89600 0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89846 -0.00000 0.00000 -0.00000 -0.00000 1.89845 A21 1.91363 -0.00000 0.00000 0.00000 0.00000 1.91363 A22 1.92782 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A23 1.86737 0.00000 0.00000 -0.00000 -0.00000 1.86737 A24 1.90082 0.00000 0.00000 0.00000 0.00000 1.90082 A25 1.93953 0.00000 0.00000 -0.00000 -0.00000 1.93953 A26 1.91474 -0.00000 0.00000 -0.00000 -0.00000 1.91474 A27 1.94185 -0.00000 0.00000 -0.00000 -0.00000 1.94185 A28 1.91654 0.00000 0.00000 0.00000 0.00000 1.91654 A29 1.87955 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91611 -0.00000 0.00000 -0.00000 -0.00000 1.91611 A31 1.91165 0.00000 0.00000 -0.00000 -0.00000 1.91165 A32 1.89729 -0.00000 0.00000 -0.00000 -0.00000 1.89729 A33 1.91840 -0.00000 0.00000 -0.00000 -0.00000 1.91840 A34 1.92619 0.00000 0.00000 0.00000 0.00000 1.92619 A35 1.92875 0.00000 0.00000 -0.00000 -0.00000 1.92875 A36 1.89860 0.00000 0.00000 0.00000 0.00000 1.89860 A37 1.89715 -0.00000 0.00000 0.00000 0.00000 1.89715 A38 1.89412 -0.00000 0.00000 -0.00000 -0.00000 1.89412 A39 1.98586 -0.00000 0.00000 -0.00000 -0.00000 1.98586 A40 2.15092 -0.00000 0.00000 -0.00000 -0.00000 2.15091 A41 2.14637 0.00000 0.00000 0.00000 0.00000 2.14637 A42 1.92942 -0.00000 0.00000 0.00000 0.00000 1.92942 A43 2.10526 -0.00000 0.00000 -0.00000 -0.00000 2.10526 A44 2.24838 0.00000 0.00000 0.00000 0.00000 2.24839 A45 1.98931 -0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08563 0.00000 0.00000 0.00000 0.00000 2.08563 A47 2.20822 0.00000 0.00000 0.00000 0.00000 2.20822 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.09200 0.00000 0.00000 0.00000 0.00000 2.09200 A50 2.07558 -0.00000 0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09869 0.00000 0.00000 0.00000 0.00000 2.09869 A53 2.07607 -0.00000 0.00000 -0.00000 -0.00000 2.07607 A54 2.08995 -0.00000 0.00000 0.00000 0.00000 2.08995 A55 2.09985 -0.00000 0.00000 -0.00000 -0.00000 2.09985 A56 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09498 -0.00000 0.00000 0.00000 0.00000 2.09498 A59 2.09444 0.00000 0.00000 -0.00000 -0.00000 2.09444 A60 2.08976 -0.00000 0.00000 0.00000 0.00000 2.08976 A61 2.09333 0.00000 0.00000 0.00000 0.00000 2.09333 A62 2.10009 -0.00000 0.00000 -0.00000 -0.00000 2.10009 A63 2.10828 -0.00000 0.00000 0.00000 0.00000 2.10828 A64 2.08216 0.00000 0.00000 0.00000 0.00000 2.08217 A65 2.09272 -0.00000 0.00000 -0.00000 -0.00000 2.09272 A66 2.10367 -0.00000 0.00000 0.00000 0.00000 2.10367 A67 2.13468 0.00000 0.00000 -0.00000 -0.00000 2.13468 A68 2.04482 -0.00000 0.00000 0.00000 0.00000 2.04482 A69 2.08939 -0.00000 0.00000 -0.00000 -0.00000 2.08939 A70 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A71 2.10338 -0.00000 0.00000 -0.00000 -0.00000 2.10338 A72 2.06839 -0.00000 0.00000 -0.00000 -0.00000 2.06839 A73 2.07459 0.00000 0.00000 0.00000 0.00000 2.07459 A74 2.14020 -0.00000 0.00000 0.00000 0.00000 2.14020 A75 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 A76 2.09992 0.00000 0.00000 0.00000 0.00000 2.09992 A77 2.12063 0.00000 0.00000 -0.00000 -0.00000 2.12063 A78 2.07782 0.00000 0.00000 -0.00000 -0.00000 2.07782 A79 2.12174 -0.00000 0.00000 -0.00000 -0.00000 2.12174 A80 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A81 2.07383 -0.00000 0.00000 -0.00000 -0.00000 2.07383 A82 2.05767 -0.00000 0.00000 0.00000 0.00000 2.05767 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 A85 3.14147 0.00000 0.00000 -0.00000 -0.00000 3.14147 D1 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D2 3.13293 -0.00000 0.00000 -0.00001 -0.00001 3.13291 D3 0.00533 0.00000 0.00000 0.00000 0.00000 0.00533 D4 -3.12094 0.00000 0.00000 -0.00000 -0.00000 -3.12095 D5 1.24345 0.00000 0.00000 -0.00001 -0.00001 1.24344 D6 -0.85139 -0.00000 0.00000 -0.00001 -0.00001 -0.85140 D7 -2.93463 0.00000 0.00000 -0.00001 -0.00001 -2.93464 D8 0.00645 -0.00000 0.00000 -0.00000 -0.00000 0.00645 D9 3.07608 -0.00000 0.00000 -0.00000 -0.00000 3.07608 D10 -0.00818 -0.00000 0.00000 -0.00000 -0.00000 -0.00818 D11 -3.13728 0.00000 0.00000 0.00000 0.00000 -3.13728 D12 -3.07202 0.00000 0.00000 0.00000 0.00000 -3.07202 D13 0.08207 0.00000 0.00000 0.00000 0.00000 0.08207 D14 -1.34770 0.00000 0.00000 0.00002 0.00002 -1.34769 D15 2.79690 0.00000 0.00000 0.00002 0.00002 2.79691 D16 0.74991 0.00000 0.00000 0.00002 0.00002 0.74992 D17 1.70769 0.00000 0.00000 0.00001 0.00001 1.70770 D18 -0.43090 -0.00000 0.00000 0.00002 0.00002 -0.43088 D19 -2.47789 0.00000 0.00000 0.00002 0.00002 -2.47787 D20 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00287 D21 3.13049 0.00000 0.00000 0.00000 0.00000 3.13049 D22 -0.00180 -0.00000 0.00000 -0.00000 -0.00000 -0.00180 D23 -3.13501 -0.00000 0.00000 -0.00000 -0.00000 -3.13501 D24 0.00589 0.00000 0.00000 0.00000 0.00000 0.00589 D25 3.13429 -0.00000 0.00000 -0.00000 -0.00000 3.13429 D26 -0.00628 0.00000 0.00000 -0.00000 -0.00000 -0.00628 D27 -3.13869 0.00000 0.00000 0.00001 0.00001 -3.13868 D28 0.01062 0.00000 0.00000 0.00000 0.00000 0.01062 D29 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0.00000 0.00000 -0.00917 D103 -0.00150 -0.00000 0.00000 0.00000 0.00000 -0.00150 D104 3.13875 0.00000 0.00000 0.00000 0.00000 3.13876 D105 0.02865 0.00000 0.00000 -0.00000 -0.00000 0.02865 D106 -3.13394 0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11940 0.00000 0.00000 -0.00000 -0.00000 -3.11940 D108 0.00120 -0.00000 0.00000 -0.00000 -0.00000 0.00120 D109 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D110 -0.00129 0.00000 0.00000 -0.00000 -0.00000 -0.00129 D111 0.00109 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D112 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D113 -3.13827 -0.00000 0.00000 -0.00000 -0.00000 -3.13827 D114 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D115 0.00435 -0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D117 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D118 3.13423 0.00000 0.00000 0.00000 0.00000 3.13423 D119 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12265 0.00000 0.00000 0.00000 0.00000 3.12265 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 0.00000 0.00000 -0.01617 D124 -3.13695 0.00000 0.00000 -0.00000 -0.00000 -3.13695 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=-2.317079D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902575 8.103130 6.706886 2 9 0 -1.698127 11.030782 3.033329 3 9 0 2.321038 9.169914 -0.074345 4 8 0 1.177341 8.315329 4.492179 5 7 0 1.079685 11.286608 4.980815 6 7 0 2.365411 11.070293 5.325845 7 7 0 2.158771 13.024913 4.211948 8 7 0 -0.480472 7.326293 6.511772 9 7 0 3.576961 4.014989 12.028687 10 6 0 2.968361 12.140005 4.844452 11 6 0 0.977440 12.448236 4.315458 12 6 0 0.046925 10.313774 5.240816 13 6 0 0.063492 9.133603 4.239441 14 6 0 -1.258094 8.319206 4.395839 15 6 0 -1.262417 7.089524 3.487060 16 6 0 -1.427849 7.895333 5.824283 17 6 0 -2.170524 7.374842 8.072254 18 6 0 -0.877189 7.027848 7.795469 19 6 0 2.820683 4.525153 11.313143 20 6 0 0.069110 6.385340 8.712505 21 6 0 -0.209312 6.270888 10.078625 22 6 0 0.686407 5.659978 10.934118 23 6 0 1.889788 5.153221 10.432607 24 6 0 2.181301 5.264753 9.070418 25 6 0 1.275658 5.875404 8.223231 26 6 0 0.192688 9.629688 2.811838 27 6 0 1.221287 9.171727 1.994931 28 6 0 1.317602 9.628085 0.693553 29 6 0 0.423881 10.533479 0.153342 30 6 0 -0.604497 11.000368 0.960169 31 6 0 -0.698081 10.542393 2.259021 32 1 0 4.029030 12.289368 4.960818 33 1 0 0.037752 12.824093 3.946445 34 1 0 0.992100 7.854234 5.328238 35 1 0 -2.085125 8.974999 4.125269 36 1 0 -2.727363 7.232189 8.981972 37 1 0 -1.127467 6.672790 10.482546 38 1 0 0.464577 5.578170 11.988074 39 1 0 3.110570 4.872127 8.684021 40 1 0 1.494818 5.956528 7.169176 41 1 0 1.937701 8.464916 2.381617 42 1 0 0.534343 10.864943 -0.868186 43 1 0 -1.329093 11.713552 0.596358 44 1 0 -0.907544 10.831499 5.209371 45 1 0 0.199111 9.920981 6.243256 46 1 0 -0.411950 6.452175 3.721625 47 1 0 -2.177910 6.517998 3.627580 48 1 0 -1.197599 7.387352 2.442087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849418 0.000000 3 F 8.626080 5.410560 0.000000 4 O 4.647114 4.215476 4.784506 0.000000 5 N 5.382587 3.402115 5.619252 3.012773 0.000000 6 N 6.201854 4.665783 5.724985 3.113894 1.348676 7 N 7.487715 4.499040 5.767118 4.818913 2.185701 8 N 2.551103 5.225465 7.390827 2.793795 4.523496 9 N 9.328389 12.568387 13.214915 9.002780 10.430021 10 C 7.364299 5.127051 5.782303 4.237924 2.077012 11 C 6.297094 3.288114 5.641189 4.141511 1.342585 12 C 3.966844 2.903843 5.893296 2.414970 1.442428 13 C 3.993458 2.856098 4.868940 1.405029 2.493535 14 C 2.844634 3.066383 5.789338 2.437342 3.822680 15 C 3.752971 3.991144 5.463770 2.909516 5.033117 16 C 1.731180 4.206365 7.104401 2.955996 4.301152 17 C 1.711879 6.243381 9.474359 4.990956 5.951702 18 C 2.538391 6.274981 8.760769 4.097612 5.467053 19 C 8.171609 11.458541 12.308466 7.974432 9.425854 20 C 3.975452 7.546939 9.488612 4.771183 6.242532 21 C 4.688219 8.631880 10.857708 6.108267 7.266817 22 C 6.059643 9.846522 11.669530 6.985018 8.200942 23 C 6.749052 10.107827 11.256812 6.767214 8.246013 24 C 6.283985 9.205623 9.944672 5.592336 7.362143 25 C 4.971891 7.896607 8.988681 4.459109 6.311323 26 C 5.204078 2.363748 3.615427 2.349602 2.869950 27 C 6.352216 3.613493 2.343365 2.640378 3.661732 28 C 7.503036 4.066538 1.344051 4.021512 4.603033 29 C 7.740855 3.611725 2.347415 4.930862 4.929683 30 C 6.833733 2.344130 3.602713 4.781159 4.368524 31 C 5.531121 1.355791 4.055043 3.669335 3.335037 32 H 8.283748 6.172486 6.164502 4.913730 3.115215 33 H 6.209110 2.657634 5.893485 4.682461 2.125890 34 H 4.138974 4.753355 5.717079 0.972583 3.451023 35 H 2.844841 2.359734 6.090076 3.348652 4.011424 36 H 2.442387 7.132670 10.547891 6.047986 6.851363 37 H 4.410497 8.649195 11.383135 6.625298 7.511849 38 H 6.753079 10.704938 12.721989 8.011773 9.059045 39 H 7.106782 9.642765 9.787916 5.758867 7.680091 40 H 4.915148 7.283418 7.967250 3.582045 5.776765 41 H 6.501316 4.497515 2.583740 2.248332 3.931154 42 H 8.764801 4.498138 2.587584 5.970552 5.889484 43 H 7.269769 2.557575 4.499266 5.745220 5.020752 44 H 3.696849 2.323767 6.411105 3.345478 2.051449 45 H 3.624912 3.890347 6.706620 2.569304 2.057694 46 H 4.223819 4.805377 5.409688 2.567283 5.213663 47 H 3.538349 4.576958 6.401363 3.903286 5.931510 48 H 4.648418 3.724872 4.678756 3.271751 5.180285 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850052 6.687979 0.000000 9 N 9.806797 12.012135 7.606829 0.000000 10 C 1.318929 1.355934 6.151929 10.862759 0.000000 11 C 2.201379 1.318640 5.760521 11.720540 2.082932 12 C 2.440272 3.587302 3.289152 9.910149 3.467998 13 C 3.198417 4.419643 2.953938 9.960774 4.224069 14 C 4.643616 5.818287 2.463279 10.008217 5.715127 15 C 5.691115 6.889037 3.133110 10.287456 6.726764 16 C 4.971683 6.463440 1.301527 8.865655 6.189020 17 C 6.463267 8.097410 2.300812 7.744389 7.715803 18 C 5.740632 7.617313 1.376348 6.843749 7.044921 19 C 8.882222 11.095541 6.465074 1.159408 9.992585 20 C 6.220229 8.288886 2.455740 5.377792 7.515562 21 C 7.228582 9.254327 3.729591 4.819511 8.481787 22 C 7.971404 10.079568 4.867788 3.501338 9.180529 23 C 7.830515 10.036557 5.070831 2.586426 9.011434 24 C 6.910863 9.155617 4.228671 3.501590 8.108474 25 C 6.047254 8.245348 2.849240 4.820647 7.316189 26 C 3.621643 4.165735 4.410021 11.310546 4.258823 27 C 4.001070 4.543246 5.167539 11.524644 4.470203 28 C 4.963466 4.962369 6.510221 12.849001 5.124910 29 C 5.550900 5.068468 7.178685 13.908862 5.573313 30 C 5.280565 4.723187 6.658416 13.740168 5.399235 31 C 4.366814 4.258923 5.336342 12.503174 4.762311 32 H 2.094521 2.144691 6.882818 10.891488 1.077437 33 H 3.224369 2.146985 6.088946 12.467917 3.140519 34 H 3.497002 5.416931 1.961617 8.143545 4.744206 35 H 5.063488 5.866854 3.314896 10.914437 6.006015 36 H 7.350826 8.954501 3.340548 7.705670 8.581783 37 H 7.624289 9.511531 4.075870 5.620152 8.857446 38 H 8.840920 10.899193 5.825713 3.483119 10.017882 39 H 7.088714 9.347367 4.861809 3.484107 8.220984 40 H 5.505124 7.690780 2.492029 5.632028 6.768387 41 H 3.954669 4.918593 4.919573 10.749651 4.542478 42 H 6.462275 5.754303 8.247162 14.916727 6.339121 43 H 6.035825 5.192047 7.413523 14.629948 6.057745 44 H 3.283721 3.899770 3.763656 10.633845 4.107066 45 H 2.618284 4.195339 2.695615 8.930947 3.814376 46 H 5.622657 7.074596 2.924670 9.531976 6.711085 47 H 6.652012 7.841443 3.442848 10.486286 7.718280 48 H 5.880063 6.795566 4.132836 11.228186 6.761234 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439168 1.547847 0.000000 14 C 4.696058 2.528905 1.560222 0.000000 15 C 5.866771 3.896900 2.549975 1.529058 0.000000 16 C 5.365715 2.892101 2.503824 1.499645 2.477762 17 C 7.054255 4.644506 4.772266 3.903892 4.682955 18 C 6.703039 4.263514 4.238445 3.656525 4.326037 19 C 10.730349 8.836008 8.881282 8.881461 9.192132 20 C 7.544389 5.242682 5.249884 4.912729 5.438209 21 C 8.531243 6.309911 6.508888 6.131036 6.725171 22 C 9.485347 7.381087 7.567879 7.321316 7.829444 23 C 9.563950 7.548652 7.585123 7.508341 7.869326 24 C 8.698354 6.686855 6.541518 6.558263 6.809029 25 C 7.652565 5.486685 5.287323 5.200096 5.508832 26 C 3.289518 2.527678 1.516853 2.516186 3.004278 27 C 4.022415 3.635817 2.525820 3.555064 3.568025 28 C 4.602951 4.770994 3.793498 4.696200 4.572141 29 C 4.614751 5.106149 4.334252 5.072556 5.081152 30 C 3.982061 4.384028 3.832056 4.406773 4.702419 31 C 3.266273 3.081948 2.546909 3.134034 3.707946 32 H 3.123128 4.454047 5.119056 6.635892 7.563713 33 H 1.077244 2.824390 3.702192 4.709053 5.898030 34 H 4.704337 2.636349 1.919525 2.479705 3.009579 35 H 4.634529 2.753616 2.157486 1.089612 2.153875 36 H 7.918906 5.584719 5.822014 4.936899 5.688627 37 H 8.707433 6.489352 6.815449 6.306801 7.009187 38 H 10.311638 8.253840 8.534828 8.253660 8.805336 39 H 9.001778 7.131136 6.870164 7.025388 7.144807 40 H 7.110110 4.980016 4.552565 4.566417 4.737510 41 H 4.530859 3.894654 2.722372 3.780400 3.654376 42 H 5.438136 6.153151 5.413603 6.115846 6.037409 43 H 4.437517 5.042201 4.676268 5.095359 5.453645 44 H 2.639334 1.086296 2.183238 2.663895 4.134570 45 H 3.272494 1.087351 2.157227 2.846415 4.213055 46 H 6.183510 4.174980 2.772045 2.157853 1.088361 47 H 6.752566 4.686186 3.498521 2.163478 1.088354 48 H 5.818321 4.236232 2.805392 2.165446 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715940 6.598200 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714137 3.015061 2.496367 3.708436 1.398893 22 C 5.964672 4.392389 3.763910 2.446757 2.417182 23 C 6.305755 5.195479 4.257333 1.427018 2.791368 24 C 5.521170 4.938339 3.753447 2.446555 2.417678 25 C 4.140534 3.761287 2.479084 3.709156 1.398278 26 C 3.835225 6.192017 5.722830 10.258403 6.734905 27 C 4.828150 7.187978 6.530395 10.534600 7.363238 28 C 6.071599 8.466956 7.874995 11.877494 8.739435 29 C 6.522905 8.911626 8.507899 12.899062 9.517993 30 C 5.829130 8.135025 7.910538 12.682443 9.047152 31 C 4.500064 6.781972 6.560211 11.426548 7.714735 32 H 7.059083 8.501063 7.732388 10.104217 8.038264 33 H 5.474206 7.182835 7.017732 11.440514 8.010859 34 H 2.470608 4.214454 3.203808 7.088412 3.803002 35 H 2.117625 4.259868 4.326762 9.774130 5.691203 36 H 3.478433 1.076107 2.207416 6.598728 2.934284 37 H 4.825376 2.718520 2.721964 4.570572 2.155799 38 H 6.851485 5.050290 4.634634 2.667511 3.396655 39 H 6.157527 5.876036 4.619403 2.667716 3.397221 40 H 3.756287 4.032605 2.677012 4.580308 2.144386 41 H 4.848020 7.102754 6.268857 9.801712 6.920724 42 H 7.580100 9.971388 9.579908 13.921389 10.586451 43 H 6.474546 8.684551 8.601584 13.555191 9.809009 44 H 3.044652 4.662584 4.599628 9.535497 5.744052 45 H 2.631689 3.929787 3.455142 7.854384 4.314493 46 H 2.745164 4.782453 4.140538 8.473162 5.014456 47 H 2.699101 4.526517 4.395808 9.382177 5.560859 48 H 3.427872 5.713625 5.374998 10.150586 6.475085 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421629 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015568 9.053938 8.999724 7.885244 6.674627 27 C 8.706755 9.619124 9.369614 8.139324 7.047015 28 C 10.083740 11.000611 10.733172 9.484541 8.413110 29 C 10.820437 11.834064 11.694415 10.505344 9.356618 30 C 10.279611 11.387092 11.407790 10.316690 9.085831 31 C 8.923612 10.050477 10.126586 9.085123 7.826125 32 H 8.965356 9.529022 9.243453 8.345546 7.704761 33 H 8.978261 10.028603 10.214823 9.380487 8.252732 34 H 5.149422 6.027777 5.844305 4.703565 3.518119 35 H 6.802451 8.064191 8.377853 7.511512 6.139678 36 H 2.909867 4.235156 5.267308 5.289008 4.294267 37 H 1.080595 2.125993 3.378670 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399719 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286577 9.087282 8.705634 7.418925 6.424043 42 H 11.895001 12.899968 12.734556 11.526077 10.397063 43 H 10.990445 12.148139 12.253609 11.212474 9.951779 44 H 6.707930 7.877692 8.206710 7.445624 6.197790 45 H 5.310371 6.355926 6.568149 5.796756 4.630977 46 H 6.362812 7.338530 7.212666 6.061725 4.842018 47 H 6.749254 7.894682 8.044699 7.085043 5.784468 48 H 7.780740 8.868365 8.852780 7.736741 6.467195 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390002 2.373276 2.711019 2.385951 1.380404 32 H 5.139021 5.138054 5.713477 6.260357 6.255900 33 H 3.393459 4.306848 4.736431 4.447879 3.557569 34 H 3.181755 3.591553 4.973209 5.854979 5.614919 35 H 2.709641 3.938198 4.876653 4.949766 4.038842 36 H 7.235002 8.256657 9.528900 9.938489 9.113455 37 H 8.326213 9.154285 10.513634 11.135711 10.472683 38 H 10.034542 10.646557 12.028951 12.830340 12.335228 39 H 8.101293 8.173119 9.470029 10.584975 10.536364 40 H 5.845857 6.097961 7.446169 8.444958 8.270382 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140641 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898798 4.197546 5.176108 5.236883 4.263341 45 H 3.443766 4.433338 5.668863 6.124763 5.451777 46 H 3.360043 3.611773 4.716670 5.485281 5.324358 47 H 3.995971 4.611113 5.522659 5.913015 5.448152 48 H 2.664147 3.038906 3.795324 4.214933 3.949903 31 32 33 34 35 31 C 0.000000 32 H 5.718147 0.000000 33 H 2.931723 4.152732 0.000000 34 H 4.416221 5.387797 5.245915 0.000000 35 H 2.804194 7.004719 4.399331 3.488920 0.000000 36 H 7.763601 9.348454 8.016968 5.250820 5.199751 37 H 9.098602 9.414080 9.050794 5.696952 6.828780 38 H 10.984068 10.350258 10.832976 7.057773 8.936617 39 H 9.377546 8.349927 9.752979 4.964087 8.038098 40 H 7.067431 7.169654 7.724797 2.691295 5.585027 41 H 3.358316 5.064817 5.006088 3.154310 4.414028 42 H 3.376734 6.943998 5.221641 6.904317 5.947109 43 H 2.129375 6.934663 3.784791 6.532454 4.530395 44 H 2.971872 5.153341 2.541456 3.533678 2.451238 45 H 4.131009 4.682113 3.705326 2.395314 3.255532 46 H 4.353271 7.438463 6.391722 2.553103 3.054028 47 H 4.500957 8.579764 6.691612 3.837542 2.508617 48 H 3.199580 7.595486 5.774714 3.652756 2.478190 36 37 38 39 40 36 H 0.000000 37 H 2.263695 0.000000 38 H 4.686246 2.449370 0.000000 39 H 6.303977 4.943485 4.291451 0.000000 40 H 4.768685 4.285772 4.942301 2.466036 0.000000 41 H 8.176009 8.844887 10.138413 7.348745 5.422995 42 H 10.993691 12.213717 13.901017 11.566998 9.466480 43 H 9.610218 11.098948 13.062594 11.485904 9.182578 44 H 5.522616 6.719345 8.685101 7.983267 5.777328 45 H 4.826429 5.502920 7.206484 6.318612 4.272361 46 H 5.800069 6.802256 8.358610 6.287294 3.970773 47 H 5.429685 6.936710 8.818383 7.499634 5.132941 48 H 6.718210 8.072453 9.857070 7.990520 5.625099 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657503 6.246348 4.715465 0.000000 45 H 4.478289 7.181647 6.118511 1.767101 0.000000 46 H 3.371589 6.436953 6.187935 4.651611 4.331816 47 H 4.720293 6.816463 6.074750 4.766780 4.906352 48 H 3.315856 5.104035 4.705317 4.427656 4.776919 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389121 0.0704132 0.0657428 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6405180558 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6006662158 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= -0.000005 -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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2732. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1363 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2732. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2403 1380. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000130 0.000005670 0.000002200 2 9 0.000002843 0.000004324 0.000002018 3 9 -0.000002778 -0.000002359 -0.000001220 4 8 -0.000001061 -0.000001334 -0.000000541 5 7 0.000004682 -0.000001194 0.000000099 6 7 0.000004726 -0.000003760 -0.000000824 7 7 0.000007212 -0.000003131 -0.000000297 8 7 -0.000001415 0.000001251 0.000000322 9 7 -0.000003662 -0.000007421 -0.000003354 10 6 0.000006177 -0.000004721 -0.000000972 11 6 0.000006398 -0.000000815 0.000000288 12 6 0.000003079 0.000000530 0.000000596 13 6 0.000000332 0.000000846 0.000000380 14 6 -0.000001076 0.000003183 0.000001117 15 6 -0.000004031 0.000003343 0.000000809 16 6 -0.000001020 0.000003084 0.000001079 17 6 -0.000000231 0.000004033 0.000001541 18 6 -0.000001163 0.000001644 0.000000497 19 6 -0.000003171 -0.000005896 -0.000002592 20 6 -0.000001622 -0.000000217 -0.000000281 21 6 -0.000000851 -0.000000070 -0.000000116 22 6 -0.000001384 -0.000001832 -0.000000932 23 6 -0.000002684 -0.000003961 -0.000001876 24 6 -0.000003513 -0.000004197 -0.000002081 25 6 -0.000002833 -0.000002387 -0.000001231 26 6 0.000000226 0.000000822 0.000000308 27 6 -0.000001228 -0.000000862 -0.000000491 28 6 -0.000001301 -0.000000766 -0.000000484 29 6 -0.000000022 0.000001027 0.000000371 30 6 0.000001339 0.000002753 0.000001213 31 6 0.000001425 0.000002610 0.000001163 32 1 0.000006552 -0.000006652 -0.000001736 33 1 0.000006868 0.000000868 0.000001195 34 1 -0.000001332 -0.000001106 -0.000000707 35 1 -0.000000122 0.000004748 0.000001812 36 1 0.000000135 0.000004815 0.000001871 37 1 0.000000153 0.000001581 0.000000620 38 1 -0.000000787 -0.000001704 -0.000000745 39 1 -0.000004414 -0.000005836 -0.000002783 40 1 -0.000003510 -0.000002534 -0.000001395 41 1 -0.000002292 -0.000002209 -0.000001136 42 1 -0.000000165 0.000001062 0.000000390 43 1 0.000002399 0.000004158 0.000001894 44 1 0.000004062 0.000002319 0.000001411 45 1 0.000003137 0.000000024 0.000000406 46 1 -0.000005036 0.000001774 0.000000054 47 1 -0.000004969 0.000005023 0.000001325 48 1 -0.000004202 0.000003476 0.000000817 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007421 RMS 0.000002782 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 0.000000041 Search for a local minimum. Step number 48 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 48 DE= -2.82D-11 DEPred=-2.32D-11 R= 1.22D+00 Trust test= 1.22D+00 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00212 0.00235 0.00286 0.00350 0.00690 Eigenvalues --- 0.00845 0.01131 0.01347 0.01686 0.01775 Eigenvalues --- 0.01831 0.01885 0.01950 0.02112 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02239 0.02241 Eigenvalues --- 0.02250 0.02257 0.02272 0.02277 0.02282 Eigenvalues --- 0.02297 0.02311 0.02315 0.02323 0.02555 Eigenvalues --- 0.02573 0.02656 0.03168 0.03826 0.04706 Eigenvalues --- 0.04834 0.04972 0.05394 0.05445 0.05608 Eigenvalues --- 0.05697 0.05948 0.05980 0.06554 0.06912 Eigenvalues --- 0.07555 0.08291 0.08491 0.09613 0.12741 Eigenvalues --- 0.15308 0.15534 0.15750 0.15897 0.15983 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16016 Eigenvalues --- 0.16036 0.16077 0.16152 0.16422 0.17072 Eigenvalues --- 0.19154 0.19444 0.20619 0.22058 0.22260 Eigenvalues --- 0.22796 0.22917 0.23089 0.23623 0.24029 Eigenvalues --- 0.24222 0.24631 0.24946 0.24995 0.25092 Eigenvalues --- 0.25178 0.25730 0.25831 0.26272 0.26390 Eigenvalues --- 0.29493 0.30044 0.30478 0.31350 0.32682 Eigenvalues --- 0.33741 0.34254 0.34797 0.34956 0.35005 Eigenvalues --- 0.35080 0.35164 0.35370 0.35844 0.35949 Eigenvalues --- 0.35980 0.35994 0.36032 0.36094 0.36186 Eigenvalues --- 0.36404 0.36489 0.36605 0.37116 0.38508 Eigenvalues --- 0.39132 0.40171 0.41389 0.42308 0.42912 Eigenvalues --- 0.43220 0.43879 0.46111 0.46342 0.46860 Eigenvalues --- 0.47222 0.47528 0.47640 0.47992 0.48355 Eigenvalues --- 0.48846 0.49396 0.50350 0.52303 0.52746 Eigenvalues --- 0.53460 0.53970 0.54567 0.55839 0.60182 Eigenvalues --- 0.63661 0.67437 1.28884 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-4.02879995D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11997149D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004494 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 -0.00000 0.00000 -0.00000 -0.00000 3.27146 R2 3.23498 0.00000 0.00000 0.00000 0.00000 3.23498 R3 2.56207 0.00000 0.00000 0.00000 0.00000 2.56207 R4 2.53989 -0.00000 0.00000 -0.00000 -0.00000 2.53989 R5 2.65512 -0.00000 0.00000 -0.00000 -0.00000 2.65512 R6 1.83791 -0.00000 0.00000 -0.00000 -0.00000 1.83791 R7 2.54863 0.00000 0.00000 0.00000 0.00000 2.54863 R8 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R9 2.72579 -0.00000 0.00000 -0.00000 -0.00000 2.72579 R10 2.49241 -0.00000 0.00000 -0.00000 -0.00000 2.49241 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49187 -0.00000 0.00000 -0.00000 -0.00000 2.49187 R13 2.45953 0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19096 -0.00000 0.00000 -0.00000 -0.00000 2.19096 R16 2.03606 0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92501 -0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05480 0.00000 0.00000 0.00000 0.00000 2.05480 R21 2.94839 0.00000 0.00000 0.00000 0.00000 2.94839 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05907 0.00000 0.00000 0.00000 0.00000 2.05907 R26 2.05670 -0.00000 0.00000 -0.00000 -0.00000 2.05670 R27 2.05669 -0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58397 -0.00000 0.00000 -0.00000 -0.00000 2.58397 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69667 0.00000 0.00000 0.00000 0.00000 2.69667 R33 2.64352 -0.00000 0.00000 -0.00000 -0.00000 2.64352 R34 2.64236 0.00000 0.00000 0.00000 0.00000 2.64236 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64087 -0.00000 0.00000 0.00000 0.00000 2.64087 R40 2.61221 -0.00000 0.00000 -0.00000 -0.00000 2.61221 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62874 0.00000 0.00000 0.00000 0.00000 2.62874 R44 2.62672 0.00000 0.00000 0.00000 0.00000 2.62672 R45 2.61242 0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 -0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85433 -0.00000 0.00000 0.00000 0.00000 1.85433 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12737 0.00000 0.00000 -0.00000 -0.00000 2.12737 A5 2.23743 -0.00000 0.00000 0.00000 0.00000 2.23743 A6 1.78478 -0.00000 0.00000 -0.00000 -0.00000 1.78478 A7 1.78531 0.00000 0.00000 0.00000 0.00000 1.78531 A8 1.95806 -0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01154 0.00000 0.00000 -0.00000 -0.00000 2.01154 A10 2.12122 -0.00000 0.00000 0.00000 0.00000 2.12122 A11 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13894 0.00000 0.00000 -0.00000 -0.00000 2.13894 A14 2.21680 0.00000 0.00000 0.00000 0.00000 2.21680 A15 1.97138 0.00000 0.00000 0.00000 0.00000 1.97138 A16 1.87805 -0.00000 0.00000 0.00000 0.00000 1.87805 A17 1.88557 0.00000 0.00000 -0.00000 -0.00000 1.88557 A18 1.93271 -0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.89600 -0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89845 0.00000 0.00000 0.00000 0.00000 1.89846 A21 1.91363 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000264 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-2.266876D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902557 8.103167 6.706898 2 9 0 -1.698144 11.030762 3.033309 3 9 0 2.321065 9.169927 -0.074329 4 8 0 1.177347 8.315350 4.492192 5 7 0 1.079659 11.286624 4.980821 6 7 0 2.365379 11.070328 5.325887 7 7 0 2.158747 13.024927 4.211953 8 7 0 -0.480471 7.326284 6.511767 9 7 0 3.576949 4.014935 12.028662 10 6 0 2.968330 12.140039 4.844493 11 6 0 0.977420 12.448241 4.315443 12 6 0 0.046903 10.313784 5.240812 13 6 0 0.063491 9.133610 4.239442 14 6 0 -1.258088 8.319199 4.395836 15 6 0 -1.262392 7.089511 3.487064 16 6 0 -1.427845 7.895334 5.824282 17 6 0 -2.170506 7.374880 8.072266 18 6 0 -0.877180 7.027860 7.795471 19 6 0 2.820674 4.525111 11.313123 20 6 0 0.069115 6.385340 8.712503 21 6 0 -0.209274 6.270947 10.078634 22 6 0 0.686441 5.660023 10.934122 23 6 0 1.889784 5.153195 10.432593 24 6 0 2.181265 5.264669 9.070392 25 6 0 1.275627 5.875335 8.223211 26 6 0 0.192690 9.629689 2.811837 27 6 0 1.221300 9.171737 1.994940 28 6 0 1.317618 9.628090 0.693560 29 6 0 0.423889 10.533470 0.153339 30 6 0 -0.604500 11.000351 0.960156 31 6 0 -0.698086 10.542381 2.259010 32 1 0 4.028994 12.289415 4.960884 33 1 0 0.037737 12.824080 3.946399 34 1 0 0.992104 7.854250 5.328247 35 1 0 -2.085125 8.974981 4.125258 36 1 0 -2.727338 7.232243 8.981991 37 1 0 -1.127399 6.672907 10.482567 38 1 0 0.464637 5.578261 11.988087 39 1 0 3.110506 4.871987 8.683982 40 1 0 1.494760 5.956415 7.169147 41 1 0 1.937720 8.464937 2.381634 42 1 0 0.534354 10.864930 -0.868191 43 1 0 -1.329102 11.713524 0.596337 44 1 0 -0.907570 10.831502 5.209355 45 1 0 0.199081 9.920995 6.243255 46 1 0 -0.411921 6.452172 3.721640 47 1 0 -2.177881 6.517977 3.627580 48 1 0 -1.197567 7.387335 2.442090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849400 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647103 4.215477 4.784507 0.000000 5 N 5.382544 3.402125 5.619256 3.012768 0.000000 6 N 6.201804 4.665800 5.725017 3.113899 1.348677 7 N 7.487675 4.499056 5.767112 4.818900 2.185701 8 N 2.551103 5.225472 7.390824 2.793796 4.523505 9 N 9.328388 12.568406 13.214900 9.002780 10.430052 10 C 7.364251 5.127071 5.782328 4.237921 2.077012 11 C 6.297058 3.288123 5.641171 4.141496 1.342585 12 C 3.966806 2.903845 5.893296 2.414969 1.442428 13 C 3.993443 2.856099 4.868940 1.405029 2.493534 14 C 2.844636 3.066383 5.789339 2.437343 3.822680 15 C 3.752995 3.991144 5.463773 2.909517 5.033117 16 C 1.731180 4.206364 7.104401 2.955994 4.301146 17 C 1.711879 6.243371 9.474355 4.990945 5.951667 18 C 2.538391 6.274982 8.760764 4.097605 5.467042 19 C 8.171608 11.458558 12.308452 7.974431 9.425882 20 C 3.975452 7.546946 9.488604 4.771178 6.242534 21 C 4.688220 8.631870 10.857686 6.108243 7.266778 22 C 6.059644 9.846518 11.669507 6.984999 8.200917 23 C 6.749050 10.107840 11.256800 6.767212 8.246034 24 C 6.283982 9.205652 9.944673 5.592355 7.362206 25 C 4.971888 7.896634 8.988684 4.459130 6.311382 26 C 5.204068 2.363748 3.615427 2.349602 2.869955 27 C 6.352211 3.613493 2.343365 2.640379 3.661734 28 C 7.503032 4.066538 1.344051 4.021513 4.603039 29 C 7.740850 3.611724 2.347415 4.930862 4.929692 30 C 6.833724 2.344130 3.602712 4.781159 4.368535 31 C 5.531109 1.355791 4.055043 3.669335 3.335046 32 H 8.283697 6.172508 6.164543 4.913731 3.115215 33 H 6.209082 2.657631 5.893443 4.682440 2.125889 34 H 4.138964 4.753357 5.717077 0.972583 3.451023 35 H 2.844841 2.359733 6.090077 3.348653 4.011426 36 H 2.442388 7.132658 10.547887 6.047973 6.851320 37 H 4.410499 8.649167 11.383104 6.625259 7.511770 38 H 6.753081 10.704926 12.721960 8.011745 9.058997 39 H 7.106779 9.642807 9.787927 5.758903 7.680189 40 H 4.915142 7.283460 7.967269 3.582096 5.776868 41 H 6.501313 4.497515 2.583741 2.248333 3.931153 42 H 8.764797 4.498138 2.587583 5.970553 5.889493 43 H 7.269759 2.557575 4.499266 5.745220 5.020765 44 H 3.696812 2.323766 6.411102 3.345477 2.051449 45 H 3.624862 3.890347 6.706622 2.569304 2.057693 46 H 4.223839 4.805378 5.409694 2.567286 5.213663 47 H 3.538387 4.576957 6.401366 3.903288 5.931511 48 H 4.648440 3.724873 4.678758 3.271750 5.180287 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850055 6.687986 0.000000 9 N 9.806817 12.012169 7.606827 0.000000 10 C 1.318929 1.355934 6.151932 10.862782 0.000000 11 C 2.201380 1.318640 5.760532 11.720578 2.082932 12 C 2.440272 3.587302 3.289165 9.910179 3.467998 13 C 3.198426 4.419639 2.953943 9.960782 4.224073 14 C 4.643621 5.818286 2.463277 10.008212 5.715131 15 C 5.691124 6.889036 3.133096 10.287426 6.726771 16 C 4.971673 6.463434 1.301527 8.865653 6.189011 17 C 6.463217 8.097375 2.300812 7.744388 7.715756 18 C 5.740608 7.617301 1.376347 6.843748 7.044899 19 C 8.882238 11.095569 6.465072 1.159408 9.992603 20 C 6.220217 8.288886 2.455739 5.377791 7.515551 21 C 7.228519 9.254281 3.729587 4.819511 8.481724 22 C 7.971356 10.079536 4.867785 3.501339 9.180479 23 C 7.830523 10.036577 5.070829 2.586426 9.011443 24 C 6.910925 9.155684 4.228671 3.501590 8.108539 25 C 6.047313 8.245409 2.849241 4.820646 7.316249 26 C 3.621666 4.165735 4.410023 11.310550 4.258840 27 C 4.001097 4.543240 5.167538 11.524638 4.470222 28 C 4.963497 4.962367 6.510220 12.848994 5.124937 29 C 5.550933 5.068475 7.178686 13.908861 5.573344 30 C 5.280595 4.723201 6.658419 13.740174 5.399266 31 C 4.366839 4.258934 5.336345 12.503183 4.762335 32 H 2.094521 2.144691 6.882818 10.891504 1.077437 33 H 3.224369 2.146985 6.088959 12.467961 3.140519 34 H 3.497005 5.416924 1.961618 8.143545 4.744204 35 H 5.063493 5.866858 3.314897 10.914437 6.006021 36 H 7.350765 8.954456 3.340548 7.705668 8.581724 37 H 7.624181 9.511441 4.075864 5.620153 8.857336 38 H 8.840844 10.899133 5.825709 3.483120 10.017801 39 H 7.088825 9.347477 4.861810 3.484106 8.221099 40 H 5.505242 7.690887 2.492033 5.632029 6.768503 41 H 3.954691 4.918580 4.919571 10.749640 4.542488 42 H 6.462309 5.754312 8.247161 14.916724 6.339155 43 H 6.035854 5.192066 7.413526 14.629958 6.057777 44 H 3.283719 3.899773 3.763674 10.633882 4.107066 45 H 2.618277 4.195339 2.695629 8.930984 3.814371 46 H 5.622665 7.074593 2.924650 9.531937 6.711090 47 H 6.652018 7.841443 3.442832 10.486251 7.718286 48 H 5.880077 6.795566 4.132823 11.228154 6.761245 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439160 1.547846 0.000000 14 C 4.696056 2.528904 1.560223 0.000000 15 C 5.866766 3.896899 2.549976 1.529057 0.000000 16 C 5.365711 2.892096 2.503822 1.499645 2.477763 17 C 7.054229 4.644479 4.772254 3.903893 4.682967 18 C 6.703035 4.263510 4.238442 3.656524 4.326033 19 C 10.730383 8.836035 8.881289 8.881456 9.192104 20 C 7.544396 5.242690 5.249884 4.912727 5.438196 21 C 8.531212 6.309887 6.508871 6.131030 6.725169 22 C 9.485329 7.381075 7.567866 7.321310 7.829435 23 C 9.563976 7.548674 7.585128 7.508336 7.869302 24 C 8.698419 6.686909 6.541540 6.558260 6.808992 25 C 7.652625 5.486739 5.287348 5.200094 5.508798 26 C 3.289508 2.527678 1.516853 2.516187 3.004280 27 C 4.022398 3.635817 2.525820 3.555066 3.568028 28 C 4.602935 4.770995 3.793498 4.696201 4.572144 29 C 4.614743 5.106150 4.334252 5.072557 5.081154 30 C 3.982060 4.384030 3.832056 4.406774 4.702420 31 C 3.266273 3.081949 2.546910 3.134034 3.707947 32 H 3.123128 4.454047 5.119063 6.635898 7.563723 33 H 1.077243 2.824390 3.702177 4.709046 5.898017 34 H 4.704331 2.636353 1.919526 2.479704 3.009574 35 H 4.634531 2.753615 2.157487 1.089612 2.153875 36 H 7.918872 5.584687 5.822000 4.936900 5.688643 37 H 8.707362 6.489296 6.815415 6.306793 7.009196 38 H 10.311597 8.253811 8.534806 8.253653 8.805333 39 H 9.001878 7.131216 6.870201 7.025388 7.144761 40 H 7.110209 4.980104 4.552611 4.566418 4.737460 41 H 4.530838 3.894654 2.722372 3.780402 3.654380 42 H 5.438128 6.153153 5.413603 6.115847 6.037411 43 H 4.437522 5.042203 4.676269 5.095359 5.453645 44 H 2.639339 1.086296 2.183238 2.663896 4.134571 45 H 3.272498 1.087351 2.157227 2.846410 4.213050 46 H 6.183503 4.174979 2.772047 2.157853 1.088361 47 H 6.752562 4.686185 3.498522 2.163477 1.088354 48 H 5.818315 4.236232 2.805391 2.165446 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715938 6.598198 5.684343 0.000000 20 C 3.586473 2.530809 1.466033 4.218384 0.000000 21 C 4.714134 3.015064 2.496367 3.708436 1.398893 22 C 5.964670 4.392391 3.763910 2.446757 2.417182 23 C 6.305753 5.195478 4.257332 1.427018 2.791367 24 C 5.521169 4.938336 3.753446 2.446555 2.417678 25 C 4.140534 3.761283 2.479084 3.709155 1.398279 26 C 3.835224 6.192008 5.722827 10.258406 6.734903 27 C 4.828150 7.187972 6.530390 10.534595 7.363232 28 C 6.071599 8.466951 7.874991 11.877487 8.739429 29 C 6.522904 8.911621 8.507895 12.899061 9.517990 30 C 5.829129 8.135018 7.910536 12.682448 9.047152 31 C 4.500063 6.781963 6.560209 11.426556 7.714736 32 H 7.059072 8.501009 7.732361 10.104227 8.038245 33 H 5.474205 7.182820 7.017735 11.440554 8.010874 34 H 2.470605 4.214443 3.203801 7.088412 3.802997 35 H 2.117625 4.259869 4.326763 9.774130 5.691204 36 H 3.478434 1.076107 2.207416 6.598726 2.934283 37 H 4.825372 2.718527 2.721963 4.570573 2.155798 38 H 6.851482 5.050294 4.634634 2.667511 3.396655 39 H 6.157527 5.876032 4.619402 2.667716 3.397220 40 H 3.756287 4.032598 2.677009 4.580308 2.144386 41 H 4.848020 7.102749 6.268851 9.801701 6.920716 42 H 7.580100 9.971383 9.579905 13.921386 10.586447 43 H 6.474545 8.684544 8.601582 13.555200 9.809011 44 H 3.044652 4.662563 4.599632 9.535532 5.744067 45 H 2.631679 3.929749 3.455134 7.854418 4.314502 46 H 2.745162 4.782463 4.140529 8.473125 5.014436 47 H 2.699104 4.526540 4.395807 9.382145 5.560847 48 H 3.427872 5.713637 5.374994 10.150558 6.475071 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782773 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015551 9.053924 8.999725 7.885261 6.674646 27 C 8.706735 9.619105 9.369608 8.139333 7.047027 28 C 10.083720 11.000593 10.733165 9.484548 8.413120 29 C 10.820420 11.834049 11.694413 10.505355 9.356630 30 C 10.279597 11.387081 11.407794 10.316708 9.085848 31 C 8.923598 10.050468 10.126592 9.085144 7.826146 32 H 8.965280 9.528959 9.243455 8.345611 7.704819 33 H 8.978245 10.028599 10.214856 9.380551 8.252791 34 H 5.149401 6.027760 5.844303 4.703582 3.518140 35 H 6.802448 8.064189 8.377854 7.511515 6.139681 36 H 2.909873 4.235160 5.267305 5.289002 4.294261 37 H 1.080596 2.125994 3.378671 3.863241 3.393426 38 H 2.140089 1.080150 2.152042 3.399720 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383976 2.136478 1.079651 41 H 8.286555 9.087260 8.705624 7.418930 6.424051 42 H 11.894984 12.899952 12.734553 11.526087 10.397074 43 H 10.990433 12.148131 12.253615 11.212494 9.951798 44 H 6.707917 7.877691 8.206740 7.445679 6.197844 45 H 5.310343 6.355913 6.568177 5.796821 4.631042 46 H 6.362804 7.338514 7.212633 6.061677 4.841973 47 H 6.749262 7.894680 8.044671 7.084994 5.784421 48 H 7.780736 8.868353 8.852754 7.736705 6.467163 26 27 28 29 30 26 C 0.000000 27 C 1.391072 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390002 2.373276 2.711019 2.385951 1.380404 32 H 5.139044 5.138082 5.713516 6.260401 6.255939 33 H 3.393431 4.306811 4.736392 4.447844 3.557542 34 H 3.181755 3.591552 4.973207 5.854978 5.614919 35 H 2.709642 3.938199 4.876654 4.949766 4.038842 36 H 7.234992 8.256650 9.528895 9.938483 9.113447 37 H 8.326181 9.154253 10.513603 11.135681 10.472655 38 H 10.034519 10.646530 12.028924 12.830317 12.335209 39 H 8.101325 8.173141 9.470048 10.584998 10.536394 40 H 5.845894 6.097991 7.446194 8.444985 8.270414 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898796 4.197543 5.176105 5.236880 4.263338 45 H 3.443767 4.433340 5.668865 6.124765 5.451778 46 H 3.360047 3.611778 4.716676 5.485285 5.324361 47 H 3.995972 4.611115 5.522661 5.913015 5.448151 48 H 2.664148 3.038907 3.795326 4.214935 3.949904 31 32 33 34 35 31 C 0.000000 32 H 5.718176 0.000000 33 H 2.931700 4.152732 0.000000 34 H 4.416221 5.387796 5.245906 0.000000 35 H 2.804193 7.004727 4.399329 3.488919 0.000000 36 H 7.763591 9.348386 8.016949 5.250808 5.199753 37 H 9.098573 9.413954 9.050744 5.696917 6.828774 38 H 10.984050 10.350160 10.832954 7.057748 8.936614 39 H 9.377580 8.350049 9.753071 4.964119 8.038103 40 H 7.067468 7.169774 7.724885 2.691348 5.585032 41 H 3.358316 5.064838 5.006052 3.154308 4.414029 42 H 3.376734 6.944046 5.221606 6.904316 5.947109 43 H 2.129375 6.934704 3.784772 6.532455 4.530394 44 H 2.971870 5.153340 2.541463 3.533684 2.451238 45 H 4.131009 4.682107 3.705332 2.395320 3.255526 46 H 4.353274 7.438472 6.391708 2.553096 3.054028 47 H 4.500956 8.579772 6.691602 3.837538 2.508616 48 H 3.199581 7.595503 5.774697 3.652749 2.478192 36 37 38 39 40 36 H 0.000000 37 H 2.263711 0.000000 38 H 4.686253 2.449371 0.000000 39 H 6.303970 4.943486 4.291451 0.000000 40 H 4.768674 4.285771 4.942301 2.466038 0.000000 41 H 8.176003 8.844854 10.138383 7.348763 5.423023 42 H 10.993686 12.213688 13.900993 11.567019 9.466504 43 H 9.610210 11.098921 13.062577 11.485937 9.182610 44 H 5.522590 6.719300 8.685085 7.983344 5.777408 45 H 4.826385 5.502853 7.206452 6.318704 4.272465 46 H 5.800082 6.802261 8.358601 6.287234 3.970706 47 H 5.429714 6.936739 8.818392 7.499568 5.132868 48 H 6.718225 8.072459 9.857065 7.990474 5.625053 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517424 0.000000 44 H 4.657500 6.246345 4.715463 0.000000 45 H 4.478291 7.181649 6.118512 1.767101 0.000000 46 H 3.371596 6.436958 6.187938 4.651612 4.331813 47 H 4.720297 6.816464 6.074748 4.766780 4.906346 48 H 3.315858 5.104036 4.705318 4.427656 4.776915 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389122 0.0704131 0.0657429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6405946122 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6007427702 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= 0.000002 0.000018 -0.000021 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 759. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 3400 3324. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1084. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 2725 372. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000102 0.000005609 0.000002206 2 9 0.000002909 0.000004255 0.000001983 3 9 -0.000002664 -0.000002424 -0.000001290 4 8 -0.000000921 -0.000001291 -0.000000731 5 7 0.000004827 -0.000001277 0.000000159 6 7 0.000004472 -0.000003688 -0.000000894 7 7 0.000007505 -0.000002982 -0.000000203 8 7 -0.000001463 0.000001260 0.000000245 9 7 -0.000003628 -0.000007423 -0.000003299 10 6 0.000006125 -0.000004625 -0.000001116 11 6 0.000006367 -0.000001123 0.000000450 12 6 0.000003174 0.000000639 0.000000634 13 6 0.000000038 0.000000683 0.000000287 14 6 -0.000001059 0.000003242 0.000001055 15 6 -0.000004064 0.000003398 0.000000799 16 6 -0.000000855 0.000003170 0.000001183 17 6 -0.000000341 0.000003992 0.000001494 18 6 -0.000001041 0.000001743 0.000000519 19 6 -0.000003201 -0.000005861 -0.000002668 20 6 -0.000001626 -0.000000283 -0.000000308 21 6 -0.000000915 -0.000000029 -0.000000104 22 6 -0.000001437 -0.000001906 -0.000000866 23 6 -0.000002620 -0.000004012 -0.000001850 24 6 -0.000003363 -0.000004193 -0.000002025 25 6 -0.000002932 -0.000002313 -0.000001309 26 6 0.000000170 0.000000835 0.000000383 27 6 -0.000001241 -0.000000872 -0.000000461 28 6 -0.000001410 -0.000000667 -0.000000423 29 6 -0.000000036 0.000001018 0.000000393 30 6 0.000001354 0.000002745 0.000001254 31 6 0.000001379 0.000002680 0.000001136 32 1 0.000006547 -0.000006675 -0.000001770 33 1 0.000006783 0.000000958 0.000001182 34 1 -0.000001366 -0.000001266 -0.000000527 35 1 -0.000000097 0.000004726 0.000001797 36 1 0.000000102 0.000004836 0.000001865 37 1 0.000000160 0.000001498 0.000000609 38 1 -0.000000809 -0.000001721 -0.000000746 39 1 -0.000004413 -0.000005797 -0.000002788 40 1 -0.000003480 -0.000002498 -0.000001396 41 1 -0.000002283 -0.000002258 -0.000001148 42 1 -0.000000178 0.000001065 0.000000384 43 1 0.000002435 0.000004136 0.000001897 44 1 0.000004036 0.000002354 0.000001398 45 1 0.000003109 0.000000082 0.000000413 46 1 -0.000004987 0.000001746 0.000000071 47 1 -0.000004953 0.000005025 0.000001321 48 1 -0.000004215 0.000003488 0.000000806 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007505 RMS 0.000002781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000201 RMS 0.000000043 Search for a local minimum. Step number 49 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 49 DE= -3.41D-11 DEPred=-2.27D-11 R= 1.50D+00 Trust test= 1.50D+00 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00168 0.00236 0.00317 0.00357 0.00686 Eigenvalues --- 0.00849 0.01137 0.01357 0.01686 0.01778 Eigenvalues --- 0.01832 0.01891 0.01950 0.02113 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02240 0.02241 Eigenvalues --- 0.02251 0.02257 0.02272 0.02278 0.02282 Eigenvalues --- 0.02298 0.02312 0.02315 0.02323 0.02566 Eigenvalues --- 0.02574 0.02662 0.03167 0.03846 0.04711 Eigenvalues --- 0.04837 0.04968 0.05392 0.05450 0.05608 Eigenvalues --- 0.05697 0.05962 0.05979 0.06563 0.06955 Eigenvalues --- 0.07574 0.08320 0.08500 0.09617 0.12755 Eigenvalues --- 0.15319 0.15563 0.15770 0.15896 0.15984 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16018 Eigenvalues --- 0.16038 0.16078 0.16152 0.16438 0.17065 Eigenvalues --- 0.19156 0.19454 0.20640 0.22058 0.22250 Eigenvalues --- 0.22828 0.22908 0.23098 0.23624 0.24024 Eigenvalues --- 0.24223 0.24626 0.24946 0.24996 0.25080 Eigenvalues --- 0.25180 0.25723 0.25846 0.26326 0.26406 Eigenvalues --- 0.29534 0.30054 0.30493 0.31375 0.32688 Eigenvalues --- 0.33751 0.34232 0.34810 0.34958 0.35007 Eigenvalues --- 0.35083 0.35177 0.35377 0.35846 0.35949 Eigenvalues --- 0.35981 0.35993 0.36032 0.36098 0.36192 Eigenvalues --- 0.36404 0.36489 0.36602 0.37108 0.38498 Eigenvalues --- 0.39140 0.40174 0.41406 0.42307 0.42914 Eigenvalues --- 0.43235 0.43905 0.46114 0.46350 0.46873 Eigenvalues --- 0.47241 0.47556 0.47646 0.47991 0.48366 Eigenvalues --- 0.48845 0.49417 0.50370 0.52318 0.52754 Eigenvalues --- 0.53493 0.53969 0.54581 0.55821 0.60174 Eigenvalues --- 0.63664 0.67396 1.28925 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-4.62809374D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49875 0.50125 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002353 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 0.00000 0.00000 -0.00000 0.00000 3.27146 R2 3.23498 -0.00000 -0.00000 -0.00000 -0.00000 3.23498 R3 2.56207 -0.00000 -0.00000 0.00000 -0.00000 2.56207 R4 2.53989 0.00000 0.00000 0.00000 0.00000 2.53989 R5 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R6 1.83791 0.00000 0.00000 0.00000 0.00000 1.83791 R7 2.54863 -0.00000 -0.00000 0.00000 -0.00000 2.54863 R8 2.53712 -0.00000 -0.00000 -0.00000 -0.00000 2.53712 R9 2.72579 -0.00000 0.00000 -0.00000 0.00000 2.72579 R10 2.49241 0.00000 0.00000 0.00000 0.00000 2.49241 R11 2.56234 -0.00000 -0.00000 -0.00000 -0.00000 2.56234 R12 2.49187 0.00000 0.00000 -0.00000 0.00000 2.49187 R13 2.45953 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-0.00000 0.00000 0.00095 D98 -3.13370 -0.00000 -0.00000 -0.00000 -0.00000 -3.13370 D99 3.14001 0.00000 0.00000 0.00000 0.00000 3.14001 D100 0.00536 -0.00000 0.00000 0.00000 0.00000 0.00536 D101 3.13376 -0.00000 0.00000 -0.00000 0.00000 3.13376 D102 -0.00917 0.00000 0.00000 -0.00000 0.00000 -0.00917 D103 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D104 3.13875 0.00000 0.00000 0.00000 0.00000 3.13875 D105 0.02865 0.00000 -0.00000 0.00000 -0.00000 0.02865 D106 -3.13394 0.00000 -0.00000 0.00000 -0.00000 -3.13394 D107 -3.11940 -0.00000 -0.00000 -0.00000 -0.00000 -3.11940 D108 0.00120 -0.00000 -0.00000 -0.00000 -0.00000 0.00120 D109 3.14133 0.00000 0.00000 -0.00000 0.00000 3.14133 D110 -0.00129 0.00000 -0.00000 0.00000 -0.00000 -0.00129 D111 0.00109 -0.00000 -0.00000 0.00000 -0.00000 0.00109 D112 -3.14153 -0.00000 -0.00000 0.00000 -0.00000 -3.14153 D113 -3.13827 -0.00000 -0.00000 -0.00000 -0.00000 -3.13827 D114 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D115 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D116 -3.14157 0.00000 0.00000 -0.00000 0.00000 -3.14157 D117 -0.00453 -0.00000 -0.00000 0.00000 0.00000 -0.00453 D118 3.13423 0.00000 0.00000 0.00000 0.00000 3.13423 D119 3.14144 -0.00000 -0.00000 0.00000 -0.00000 3.14144 D120 -0.00298 -0.00000 -0.00000 0.00000 -0.00000 -0.00298 D121 3.12265 0.00000 0.00000 -0.00000 0.00000 3.12265 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 0.00000 0.00000 -0.00000 0.00000 -0.01617 D124 -3.13695 0.00000 -0.00000 0.00000 0.00000 -3.13695 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 0.000024 0.000004 NO Predicted change in Energy=-1.976371D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902566 8.103150 6.706893 2 9 0 -1.698135 11.030773 3.033319 3 9 0 2.321051 9.169918 -0.074337 4 8 0 1.177344 8.315340 4.492186 5 7 0 1.079672 11.286617 4.980818 6 7 0 2.365394 11.070311 5.325868 7 7 0 2.158760 13.024920 4.211950 8 7 0 -0.480472 7.326289 6.511770 9 7 0 3.576956 4.014961 12.028674 10 6 0 2.968345 12.140023 4.844474 11 6 0 0.977431 12.448238 4.315449 12 6 0 0.046914 10.313780 5.240814 13 6 0 0.063491 9.133607 4.239442 14 6 0 -1.258091 8.319203 4.395838 15 6 0 -1.262405 7.089518 3.487063 16 6 0 -1.427848 7.895334 5.824283 17 6 0 -2.170515 7.374862 8.072261 18 6 0 -0.877185 7.027854 7.795471 19 6 0 2.820679 4.525131 11.313132 20 6 0 0.069112 6.385340 8.712504 21 6 0 -0.209294 6.270914 10.078629 22 6 0 0.686423 5.659997 10.934119 23 6 0 1.889786 5.153208 10.432600 24 6 0 2.181284 5.264713 9.070405 25 6 0 1.275644 5.875372 8.223221 26 6 0 0.192689 9.629688 2.811837 27 6 0 1.221293 9.171731 1.994935 28 6 0 1.317609 9.628086 0.693557 29 6 0 0.423885 10.533473 0.153340 30 6 0 -0.604498 11.000359 0.960162 31 6 0 -0.698083 10.542387 2.259015 32 1 0 4.029012 12.289392 4.960853 33 1 0 0.037746 12.824086 3.946419 34 1 0 0.992101 7.854243 5.328243 35 1 0 -2.085125 8.974991 4.125264 36 1 0 -2.727350 7.232218 8.981982 37 1 0 -1.127435 6.672843 10.482556 38 1 0 0.464605 5.578210 11.988079 39 1 0 3.110540 4.872062 8.684002 40 1 0 1.494792 5.956476 7.169162 41 1 0 1.937710 8.464926 2.381626 42 1 0 0.534348 10.864935 -0.868189 43 1 0 -1.329097 11.713538 0.596347 44 1 0 -0.907557 10.831501 5.209363 45 1 0 0.199096 9.920989 6.243255 46 1 0 -0.411936 6.452174 3.721634 47 1 0 -2.177896 6.517988 3.627582 48 1 0 -1.197584 7.387344 2.442089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849410 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647108 4.215477 4.784506 0.000000 5 N 5.382565 3.402120 5.619255 3.012770 0.000000 6 N 6.201829 4.665792 5.725004 3.113897 1.348677 7 N 7.487695 4.499048 5.767116 4.818905 2.185701 8 N 2.551103 5.225469 7.390825 2.793796 4.523501 9 N 9.328389 12.568397 13.214906 9.002780 10.430037 10 C 7.364275 5.127061 5.782318 4.237922 2.077012 11 C 6.297076 3.288118 5.641180 4.141503 1.342585 12 C 3.966825 2.903844 5.893297 2.414969 1.442428 13 C 3.993451 2.856099 4.868940 1.405029 2.493534 14 C 2.844635 3.066384 5.789338 2.437343 3.822680 15 C 3.752983 3.991144 5.463771 2.909517 5.033117 16 C 1.731180 4.206365 7.104401 2.955995 4.301149 17 C 1.711879 6.243377 9.474357 4.990951 5.951685 18 C 2.538391 6.274983 8.760766 4.097609 5.467048 19 C 8.171609 11.458550 12.308458 7.974431 9.425868 20 C 3.975452 7.546943 9.488607 4.771180 6.242533 21 C 4.688220 8.631877 10.857697 6.108256 7.266800 22 C 6.059643 9.846522 11.669518 6.985009 8.200932 23 C 6.749051 10.107834 11.256805 6.767213 8.246024 24 C 6.283983 9.205637 9.944670 5.592344 7.362173 25 C 4.971889 7.896620 8.988681 4.459118 6.311351 26 C 5.204073 2.363748 3.615427 2.349602 2.869953 27 C 6.352214 3.613493 2.343365 2.640378 3.661734 28 C 7.503034 4.066538 1.344051 4.021513 4.603037 29 C 7.740853 3.611725 2.347415 4.930862 4.929689 30 C 6.833729 2.344130 3.602713 4.781159 4.368530 31 C 5.531115 1.355791 4.055043 3.669335 3.335042 32 H 8.283722 6.172498 6.164526 4.913731 3.115215 33 H 6.209097 2.657631 5.893462 4.682449 2.125889 34 H 4.138968 4.753356 5.717078 0.972583 3.451024 35 H 2.844842 2.359734 6.090076 3.348653 4.011425 36 H 2.442387 7.132665 10.547888 6.047980 6.851342 37 H 4.410498 8.649184 11.383120 6.625280 7.511814 38 H 6.753080 10.704935 12.721975 8.011760 9.059024 39 H 7.106781 9.642785 9.787919 5.758883 7.680137 40 H 4.915145 7.283438 7.967257 3.582068 5.776813 41 H 6.501314 4.497515 2.583741 2.248332 3.931154 42 H 8.764799 4.498138 2.587584 5.970553 5.889489 43 H 7.269765 2.557575 4.499266 5.745220 5.020759 44 H 3.696830 2.323767 6.411104 3.345478 2.051449 45 H 3.624887 3.890347 6.706621 2.569303 2.057693 46 H 4.223829 4.805378 5.409690 2.567285 5.213662 47 H 3.538368 4.576958 6.401364 3.903287 5.931511 48 H 4.648429 3.724873 4.678757 3.271751 5.180287 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850054 6.687983 0.000000 9 N 9.806806 12.012152 7.606828 0.000000 10 C 1.318929 1.355934 6.151931 10.862770 0.000000 11 C 2.201379 1.318640 5.760527 11.720560 2.082932 12 C 2.440272 3.587302 3.289159 9.910164 3.467998 13 C 3.198422 4.419640 2.953941 9.960778 4.224071 14 C 4.643619 5.818286 2.463278 10.008214 5.715129 15 C 5.691120 6.889036 3.133102 10.287440 6.726768 16 C 4.971678 6.463437 1.301527 8.865654 6.189016 17 C 6.463241 8.097393 2.300812 7.744389 7.715779 18 C 5.740620 7.617308 1.376348 6.843749 7.044910 19 C 8.882230 11.095555 6.465073 1.159408 9.992594 20 C 6.220223 8.288886 2.455740 5.377792 7.515556 21 C 7.228552 9.254307 3.729590 4.819511 8.481757 22 C 7.971382 10.079555 4.867787 3.501339 9.180506 23 C 7.830519 10.036567 5.070830 2.586426 9.011439 24 C 6.910892 9.155648 4.228671 3.501590 8.108504 25 C 6.047281 8.245376 2.849240 4.820646 7.316216 26 C 3.621656 4.165735 4.410022 11.310548 4.258833 27 C 4.001086 4.543243 5.167538 11.524640 4.470214 28 C 4.963484 4.962369 6.510221 12.848996 5.124926 29 C 5.550919 5.068472 7.178685 13.908861 5.573331 30 C 5.280582 4.723195 6.658418 13.740171 5.399252 31 C 4.366828 4.258929 5.336344 12.503179 4.762325 32 H 2.094521 2.144691 6.882818 10.891495 1.077437 33 H 3.224369 2.146985 6.088953 12.467940 3.140519 34 H 3.497004 5.416928 1.961617 8.143545 4.744205 35 H 5.063491 5.866856 3.314897 10.914437 6.006018 36 H 7.350794 8.954478 3.340548 7.705669 8.581752 37 H 7.624239 9.511491 4.075867 5.620152 8.857395 38 H 8.840885 10.899167 5.825712 3.483120 10.017844 39 H 7.088766 9.347418 4.861809 3.484106 8.221037 40 H 5.505178 7.690829 2.492030 5.632028 6.768440 41 H 3.954682 4.918587 4.919572 10.749644 4.542485 42 H 6.462295 5.754308 8.247161 14.916725 6.339141 43 H 6.035841 5.192057 7.413525 14.629953 6.057762 44 H 3.283720 3.899772 3.763666 10.633864 4.107066 45 H 2.618280 4.195339 2.695623 8.930967 3.814373 46 H 5.622662 7.074593 2.924659 9.531956 6.711087 47 H 6.652015 7.841443 3.442839 10.486267 7.718283 48 H 5.880072 6.795566 4.132829 11.228170 6.761241 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439163 1.547847 0.000000 14 C 4.696057 2.528904 1.560222 0.000000 15 C 5.866768 3.896899 2.549975 1.529057 0.000000 16 C 5.365713 2.892099 2.503823 1.499645 2.477762 17 C 7.054243 4.644493 4.772260 3.903892 4.682961 18 C 6.703038 4.263512 4.238444 3.656524 4.326034 19 C 10.730367 8.836022 8.881285 8.881458 9.192117 20 C 7.544393 5.242687 5.249884 4.912728 5.438202 21 C 8.531230 6.309902 6.508881 6.131033 6.725169 22 C 9.485341 7.381083 7.567874 7.321313 7.829439 23 C 9.563963 7.548664 7.585126 7.508338 7.869313 24 C 8.698385 6.686881 6.541528 6.558261 6.809010 25 C 7.652593 5.486711 5.287335 5.200095 5.508815 26 C 3.289512 2.527678 1.516853 2.516186 3.004279 27 C 4.022406 3.635818 2.525820 3.555064 3.568026 28 C 4.602942 4.770995 3.793498 4.696200 4.572142 29 C 4.614747 5.106150 4.334252 5.072557 5.081153 30 C 3.982060 4.384029 3.832056 4.406774 4.702419 31 C 3.266272 3.081949 2.546910 3.134034 3.707946 32 H 3.123128 4.454047 5.119060 6.635895 7.563719 33 H 1.077244 2.824390 3.702183 4.709049 5.898022 34 H 4.704334 2.636351 1.919525 2.479704 3.009576 35 H 4.634530 2.753615 2.157487 1.089612 2.153875 36 H 7.918889 5.584703 5.822007 4.936899 5.688635 37 H 8.707403 6.489328 6.815434 6.306798 7.009191 38 H 10.311622 8.253828 8.534818 8.253657 8.805333 39 H 9.001825 7.131174 6.870181 7.025387 7.144784 40 H 7.110155 4.980057 4.552586 4.566417 4.737486 41 H 4.530848 3.894654 2.722372 3.780401 3.654377 42 H 5.438131 6.153152 5.413603 6.115846 6.037410 43 H 4.437519 5.042202 4.676269 5.095359 5.453645 44 H 2.639337 1.086296 2.183238 2.663895 4.134571 45 H 3.272496 1.087351 2.157227 2.846412 4.213052 46 H 6.183505 4.174979 2.772046 2.157853 1.088361 47 H 6.752563 4.686185 3.498521 2.163478 1.088354 48 H 5.818317 4.236232 2.805392 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715939 6.598199 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714136 3.015062 2.496367 3.708436 1.398893 22 C 5.964671 4.392390 3.763910 2.446757 2.417182 23 C 6.305754 5.195478 4.257332 1.427018 2.791368 24 C 5.521169 4.938337 3.753446 2.446555 2.417678 25 C 4.140534 3.761286 2.479084 3.709155 1.398279 26 C 3.835225 6.192013 5.722829 10.258404 6.734904 27 C 4.828150 7.187974 6.530392 10.534597 7.363235 28 C 6.071599 8.466953 7.874993 11.877490 8.739432 29 C 6.522905 8.911624 8.507897 12.899061 9.517992 30 C 5.829130 8.135022 7.910537 12.682445 9.047152 31 C 4.500064 6.781968 6.560210 11.426553 7.714736 32 H 7.059078 8.501035 7.732374 10.104221 8.038254 33 H 5.474206 7.182828 7.017735 11.440535 8.010868 34 H 2.470606 4.214448 3.203804 7.088412 3.803000 35 H 2.117625 4.259869 4.326763 9.774130 5.691204 36 H 3.478433 1.076107 2.207416 6.598727 2.934284 37 H 4.825375 2.718523 2.721963 4.570572 2.155799 38 H 6.851484 5.050292 4.634634 2.667511 3.396655 39 H 6.157527 5.876034 4.619403 2.667716 3.397221 40 H 3.756287 4.032602 2.677011 4.580308 2.144386 41 H 4.848020 7.102751 6.268853 9.801706 6.920719 42 H 7.580100 9.971386 9.579907 13.921387 10.586449 43 H 6.474546 8.684548 8.601584 13.555196 9.809011 44 H 3.044652 4.662574 4.599631 9.535515 5.744061 45 H 2.631684 3.929768 3.455138 7.854402 4.314499 46 H 2.745163 4.782458 4.140533 8.473143 5.014445 47 H 2.699102 4.526528 4.395806 9.382159 5.560852 48 H 3.427872 5.713631 5.374996 10.150572 6.475078 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015561 9.053932 8.999724 7.885251 6.674636 27 C 8.706746 9.619115 9.369610 8.139327 7.047020 28 C 10.083731 11.000602 10.733168 9.484543 8.413113 29 C 10.820429 11.834057 11.694414 10.505348 9.356623 30 C 10.279605 11.387088 11.407792 10.316698 9.085839 31 C 8.923607 10.050474 10.126589 9.085133 7.826135 32 H 8.965319 9.528992 9.243453 8.345576 7.704787 33 H 8.978257 10.028605 10.214841 9.380518 8.252761 34 H 5.149412 6.027769 5.844304 4.703573 3.518128 35 H 6.802450 8.064191 8.377854 7.511513 6.139679 36 H 2.909870 4.235158 5.267307 5.289006 4.294265 37 H 1.080595 2.125994 3.378670 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399719 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286566 9.087271 8.705628 7.418926 6.424046 42 H 11.894993 12.899961 12.734554 11.526081 10.397067 43 H 10.990441 12.148136 12.253612 11.212483 9.951787 44 H 6.707926 7.877694 8.206726 7.445651 6.197816 45 H 5.310360 6.355922 6.568164 5.796788 4.631008 46 H 6.362807 7.338521 7.212649 6.061700 4.841995 47 H 6.749255 7.894679 8.044683 7.085018 5.784444 48 H 7.780737 8.868358 8.852766 7.736723 6.467179 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390003 2.373276 2.711019 2.385951 1.380404 32 H 5.139034 5.138070 5.713500 6.260382 6.255922 33 H 3.393443 4.306828 4.736410 4.447860 3.557554 34 H 3.181755 3.591552 4.973208 5.854978 5.614919 35 H 2.709641 3.938198 4.876654 4.949766 4.038842 36 H 7.234997 8.256653 9.528897 9.938486 9.113451 37 H 8.326199 9.154270 10.513620 11.135698 10.472671 38 H 10.034532 10.646544 12.028938 12.830329 12.335220 39 H 8.101307 8.173128 9.470036 10.584984 10.536377 40 H 5.845873 6.097974 7.446179 8.444969 8.270396 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140641 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898797 4.197545 5.176107 5.236882 4.263340 45 H 3.443766 4.433339 5.668864 6.124764 5.451778 46 H 3.360044 3.611774 4.716672 5.485282 5.324358 47 H 3.995972 4.611114 5.522660 5.913015 5.448152 48 H 2.664148 3.038906 3.795325 4.214934 3.949904 31 32 33 34 35 31 C 0.000000 32 H 5.718163 0.000000 33 H 2.931710 4.152732 0.000000 34 H 4.416221 5.387797 5.245910 0.000000 35 H 2.804194 7.004723 4.399329 3.488919 0.000000 36 H 7.763597 9.348418 8.016960 5.250813 5.199752 37 H 9.098590 9.414020 9.050775 5.696936 6.828778 38 H 10.984061 10.350212 10.832970 7.057762 8.936616 39 H 9.377561 8.349983 9.753022 4.964101 8.038100 40 H 7.067448 7.169709 7.724838 2.691319 5.585029 41 H 3.358316 5.064830 5.006068 3.154309 4.414028 42 H 3.376734 6.944025 5.221622 6.904316 5.947109 43 H 2.129375 6.934685 3.784780 6.532455 4.530395 44 H 2.971871 5.153341 2.541460 3.533681 2.451238 45 H 4.131009 4.682109 3.705329 2.395317 3.255528 46 H 4.353272 7.438468 6.391714 2.553098 3.054028 47 H 4.500957 8.579769 6.691606 3.837539 2.508617 48 H 3.199581 7.595496 5.774705 3.652752 2.478191 36 37 38 39 40 36 H 0.000000 37 H 2.263702 0.000000 38 H 4.686250 2.449370 0.000000 39 H 6.303974 4.943485 4.291451 0.000000 40 H 4.768681 4.285771 4.942301 2.466037 0.000000 41 H 8.176005 8.844871 10.138398 7.348751 5.423006 42 H 10.993689 12.213704 13.901006 11.567007 9.466490 43 H 9.610215 11.098937 13.062587 11.485919 9.182592 44 H 5.522603 6.719326 8.685096 7.983304 5.777366 45 H 4.826407 5.502891 7.206471 6.318656 4.272410 46 H 5.800076 6.802257 8.358604 6.287264 3.970740 47 H 5.429699 6.936722 8.818385 7.499601 5.132905 48 H 6.718218 8.072455 9.857066 7.990497 5.625076 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657502 6.246347 4.715464 0.000000 45 H 4.478290 7.181648 6.118512 1.767101 0.000000 46 H 3.371591 6.436955 6.187936 4.651611 4.331814 47 H 4.720295 6.816463 6.074750 4.766780 4.906348 48 H 3.315857 5.104035 4.705318 4.427657 4.776917 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389121 0.0704131 0.0657429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6405169015 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6006650611 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= -0.000005 -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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2369. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 3554 3306. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3317. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3188 385. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000113 0.000005661 0.000002171 2 9 0.000002889 0.000004271 0.000001994 3 9 -0.000002709 -0.000002395 -0.000001264 4 8 -0.000001077 -0.000001341 -0.000000632 5 7 0.000004659 -0.000001250 0.000000083 6 7 0.000004597 -0.000003700 -0.000000842 7 7 0.000007349 -0.000003060 -0.000000290 8 7 -0.000001461 0.000001241 0.000000333 9 7 -0.000003600 -0.000007452 -0.000003278 10 6 0.000006220 -0.000004675 -0.000001030 11 6 0.000006394 -0.000000926 0.000000433 12 6 0.000003096 0.000000555 0.000000605 13 6 0.000000287 0.000000830 0.000000326 14 6 -0.000001123 0.000003153 0.000001076 15 6 -0.000004022 0.000003359 0.000000791 16 6 -0.000000928 0.000003168 0.000001077 17 6 -0.000000202 0.000003990 0.000001505 18 6 -0.000001104 0.000001680 0.000000564 19 6 -0.000003258 -0.000005837 -0.000002709 20 6 -0.000001645 -0.000000229 -0.000000327 21 6 -0.000000842 -0.000000054 -0.000000123 22 6 -0.000001362 -0.000001885 -0.000000899 23 6 -0.000002686 -0.000003968 -0.000001846 24 6 -0.000003437 -0.000004206 -0.000002029 25 6 -0.000002907 -0.000002359 -0.000001239 26 6 0.000000136 0.000000871 0.000000335 27 6 -0.000001284 -0.000000831 -0.000000455 28 6 -0.000001351 -0.000000713 -0.000000447 29 6 -0.000000052 0.000001031 0.000000385 30 6 0.000001360 0.000002731 0.000001244 31 6 0.000001483 0.000002574 0.000001193 32 1 0.000006553 -0.000006658 -0.000001755 33 1 0.000006840 0.000000879 0.000001189 34 1 -0.000001308 -0.000001170 -0.000000628 35 1 -0.000000115 0.000004733 0.000001812 36 1 0.000000114 0.000004817 0.000001870 37 1 0.000000146 0.000001558 0.000000618 38 1 -0.000000790 -0.000001703 -0.000000772 39 1 -0.000004428 -0.000005822 -0.000002784 40 1 -0.000003500 -0.000002519 -0.000001404 41 1 -0.000002275 -0.000002244 -0.000001144 42 1 -0.000000173 0.000001062 0.000000389 43 1 0.000002410 0.000004153 0.000001888 44 1 0.000004078 0.000002330 0.000001403 45 1 0.000003118 0.000000079 0.000000401 46 1 -0.000005026 0.000001765 0.000000059 47 1 -0.000004967 0.000005021 0.000001320 48 1 -0.000004212 0.000003488 0.000000832 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007452 RMS 0.000002781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000062 RMS 0.000000015 Search for a local minimum. Step number 50 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 50 DE= 2.46D-11 DEPred=-1.98D-11 R=-1.24D+00 Trust test=-1.24D+00 RLast= 6.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00205 0.00235 0.00290 0.00347 0.00689 Eigenvalues --- 0.00846 0.01132 0.01352 0.01686 0.01775 Eigenvalues --- 0.01830 0.01887 0.01950 0.02112 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02239 0.02241 Eigenvalues --- 0.02250 0.02257 0.02272 0.02277 0.02282 Eigenvalues --- 0.02298 0.02312 0.02315 0.02323 0.02556 Eigenvalues --- 0.02574 0.02659 0.03168 0.03824 0.04708 Eigenvalues --- 0.04833 0.04974 0.05394 0.05446 0.05607 Eigenvalues --- 0.05697 0.05952 0.05983 0.06553 0.06912 Eigenvalues --- 0.07555 0.08288 0.08485 0.09614 0.12743 Eigenvalues --- 0.15280 0.15536 0.15757 0.15897 0.15983 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16016 Eigenvalues --- 0.16035 0.16078 0.16153 0.16425 0.17069 Eigenvalues --- 0.19159 0.19448 0.20670 0.22058 0.22265 Eigenvalues --- 0.22797 0.22914 0.23089 0.23624 0.24032 Eigenvalues --- 0.24234 0.24636 0.24946 0.24994 0.25088 Eigenvalues --- 0.25184 0.25737 0.25834 0.26287 0.26399 Eigenvalues --- 0.29493 0.30049 0.30483 0.31367 0.32671 Eigenvalues --- 0.33732 0.34234 0.34803 0.34956 0.35004 Eigenvalues --- 0.35080 0.35160 0.35374 0.35844 0.35949 Eigenvalues --- 0.35982 0.35994 0.36033 0.36095 0.36185 Eigenvalues --- 0.36405 0.36489 0.36608 0.37122 0.38511 Eigenvalues --- 0.39153 0.40175 0.41385 0.42310 0.42914 Eigenvalues --- 0.43226 0.43881 0.46111 0.46349 0.46867 Eigenvalues --- 0.47223 0.47515 0.47638 0.47989 0.48353 Eigenvalues --- 0.48846 0.49401 0.50371 0.52296 0.52757 Eigenvalues --- 0.53472 0.53962 0.54565 0.55841 0.60181 Eigenvalues --- 0.63646 0.67448 1.28901 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-4.88639372D-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= 2.05186773D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001650 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 -0.00000 0.00000 -0.00000 -0.00000 3.27146 R2 3.23498 0.00000 0.00000 0.00000 0.00000 3.23498 R3 2.56207 -0.00000 0.00000 0.00000 0.00000 2.56207 R4 2.53989 0.00000 0.00000 -0.00000 -0.00000 2.53989 R5 2.65512 0.00000 0.00000 -0.00000 -0.00000 2.65512 R6 1.83791 -0.00000 0.00000 -0.00000 -0.00000 1.83791 R7 2.54863 0.00000 0.00000 0.00000 0.00000 2.54863 R8 2.53712 -0.00000 0.00000 0.00000 0.00000 2.53712 R9 2.72579 -0.00000 0.00000 -0.00000 -0.00000 2.72579 R10 2.49241 0.00000 0.00000 0.00000 0.00000 2.49241 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49187 -0.00000 0.00000 -0.00000 -0.00000 2.49187 R13 2.45953 0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19096 0.00000 0.00000 0.00000 0.00000 2.19096 R16 2.03606 0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92501 -0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05480 -0.00000 0.00000 -0.00000 -0.00000 2.05480 R21 2.94839 0.00000 0.00000 0.00000 0.00000 2.94839 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 -0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05907 -0.00000 0.00000 -0.00000 -0.00000 2.05907 R26 2.05670 -0.00000 0.00000 -0.00000 -0.00000 2.05670 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58397 -0.00000 0.00000 -0.00000 -0.00000 2.58397 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69667 -0.00000 0.00000 -0.00000 -0.00000 2.69667 R33 2.64352 -0.00000 0.00000 -0.00000 -0.00000 2.64352 R34 2.64236 -0.00000 0.00000 -0.00000 -0.00000 2.64236 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64087 -0.00000 0.00000 0.00000 0.00000 2.64087 R40 2.61221 -0.00000 0.00000 -0.00000 -0.00000 2.61221 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62874 -0.00000 0.00000 -0.00000 -0.00000 2.62874 R44 2.62672 -0.00000 0.00000 -0.00000 -0.00000 2.62672 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 -0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85433 0.00000 0.00000 0.00000 0.00000 1.85433 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12737 0.00000 0.00000 0.00000 0.00000 2.12737 A5 2.23743 0.00000 0.00000 0.00000 0.00000 2.23743 A6 1.78478 0.00000 0.00000 0.00000 0.00000 1.78478 A7 1.78531 0.00000 0.00000 0.00000 0.00000 1.78531 A8 1.95806 0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01154 -0.00000 0.00000 -0.00000 -0.00000 2.01154 A10 2.12122 0.00000 0.00000 0.00000 0.00000 2.12122 A11 2.15040 0.00000 0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13894 -0.00000 0.00000 -0.00000 -0.00000 2.13894 A14 2.21680 -0.00000 0.00000 0.00000 0.00000 2.21680 A15 1.97138 0.00000 0.00000 0.00000 0.00000 1.97138 A16 1.87805 -0.00000 0.00000 0.00000 0.00000 1.87805 A17 1.88557 -0.00000 0.00000 -0.00000 -0.00000 1.88557 A18 1.93271 -0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89846 0.00000 0.00000 0.00000 0.00000 1.89846 A21 1.91363 0.00000 0.00000 -0.00000 -0.00000 1.91363 A22 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A23 1.86737 -0.00000 0.00000 0.00000 0.00000 1.86737 A24 1.90082 -0.00000 0.00000 -0.00000 -0.00000 1.90082 A25 1.93953 0.00000 0.00000 0.00000 0.00000 1.93953 A26 1.91474 0.00000 0.00000 -0.00000 -0.00000 1.91474 A27 1.94185 0.00000 0.00000 0.00000 0.00000 1.94185 A28 1.91654 -0.00000 0.00000 -0.00000 -0.00000 1.91654 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.91611 0.00000 0.00000 0.00000 0.00000 1.91611 A31 1.91165 -0.00000 0.00000 0.00000 0.00000 1.91165 A32 1.89729 0.00000 0.00000 0.00000 0.00000 1.89729 A33 1.91840 -0.00000 0.00000 0.00000 0.00000 1.91840 A34 1.92619 0.00000 0.00000 -0.00000 -0.00000 1.92619 A35 1.92875 0.00000 0.00000 -0.00000 -0.00000 1.92875 A36 1.89860 0.00000 0.00000 -0.00000 -0.00000 1.89860 A37 1.89715 0.00000 0.00000 -0.00000 -0.00000 1.89715 A38 1.89412 0.00000 0.00000 0.00000 0.00000 1.89412 A39 1.98586 -0.00000 0.00000 0.00000 0.00000 1.98586 A40 2.15092 0.00000 0.00000 0.00000 0.00000 2.15092 A41 2.14637 0.00000 0.00000 -0.00000 -0.00000 2.14637 A42 1.92942 0.00000 0.00000 -0.00000 -0.00000 1.92942 A43 2.10526 -0.00000 0.00000 0.00000 0.00000 2.10526 A44 2.24839 -0.00000 0.00000 -0.00000 -0.00000 2.24838 A45 1.98930 -0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08563 -0.00000 0.00000 -0.00000 -0.00000 2.08563 A47 2.20822 0.00000 0.00000 0.00000 0.00000 2.20822 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.09200 0.00000 0.00000 -0.00000 -0.00000 2.09200 A50 2.07558 -0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09869 -0.00000 0.00000 -0.00000 -0.00000 2.09869 A53 2.07607 0.00000 0.00000 0.00000 0.00000 2.07607 A54 2.08995 -0.00000 0.00000 -0.00000 -0.00000 2.08995 A55 2.09985 -0.00000 0.00000 0.00000 0.00000 2.09985 A56 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09498 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.12063 A78 2.07782 -0.00000 0.00000 0.00000 0.00000 2.07782 A79 2.12174 -0.00000 0.00000 0.00000 0.00000 2.12174 A80 2.08362 0.00000 0.00000 -0.00000 -0.00000 2.08362 A81 2.07383 -0.00000 0.00000 0.00000 0.00000 2.07383 A82 2.05767 -0.00000 0.00000 -0.00000 -0.00000 2.05767 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 A85 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D1 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D2 3.13292 0.00000 0.00000 0.00000 0.00000 3.13292 D3 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D4 -3.12095 -0.00000 0.00000 0.00000 0.00000 -3.12095 D5 1.24345 -0.00000 0.00000 0.00000 0.00000 1.24345 D6 -0.85139 0.00000 0.00000 0.00000 0.00000 -0.85139 D7 -2.93463 0.00000 0.00000 0.00000 0.00000 -2.93463 D8 0.00645 0.00000 0.00000 -0.00000 -0.00000 0.00645 D9 3.07608 0.00000 0.00000 0.00000 0.00000 3.07608 D10 -0.00818 0.00000 0.00000 0.00000 0.00000 -0.00818 D11 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.896917D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902560 8.103163 6.706897 2 9 0 -1.698141 11.030766 3.033312 3 9 0 2.321061 9.169924 -0.074331 4 8 0 1.177346 8.315348 4.492191 5 7 0 1.079663 11.286622 4.980820 6 7 0 2.365383 11.070323 5.325881 7 7 0 2.158751 13.024926 4.211952 8 7 0 -0.480471 7.326285 6.511768 9 7 0 3.576951 4.014942 12.028665 10 6 0 2.968334 12.140035 4.844487 11 6 0 0.977423 12.448240 4.315444 12 6 0 0.046906 10.313783 5.240813 13 6 0 0.063491 9.133609 4.239442 14 6 0 -1.258089 8.319200 4.395837 15 6 0 -1.262396 7.089514 3.487064 16 6 0 -1.427846 7.895334 5.824282 17 6 0 -2.170508 7.374875 8.072265 18 6 0 -0.877182 7.027858 7.795471 19 6 0 2.820676 4.525116 11.313126 20 6 0 0.069114 6.385340 8.712503 21 6 0 -0.209280 6.270937 10.078632 22 6 0 0.686436 5.660015 10.934121 23 6 0 1.889785 5.153198 10.432595 24 6 0 2.181271 5.264682 9.070396 25 6 0 1.275632 5.875346 8.223214 26 6 0 0.192690 9.629689 2.811837 27 6 0 1.221298 9.171735 1.994939 28 6 0 1.317615 9.628088 0.693559 29 6 0 0.423888 10.533470 0.153339 30 6 0 -0.604499 11.000353 0.960157 31 6 0 -0.698085 10.542383 2.259011 32 1 0 4.029000 12.289409 4.960874 33 1 0 0.037739 12.824083 3.946405 34 1 0 0.992103 7.854248 5.328246 35 1 0 -2.085125 8.974984 4.125260 36 1 0 -2.727341 7.232236 8.981989 37 1 0 -1.127410 6.672887 10.482563 38 1 0 0.464627 5.578245 11.988084 39 1 0 3.110516 4.872010 8.683988 40 1 0 1.494770 5.956434 7.169151 41 1 0 1.937717 8.464934 2.381632 42 1 0 0.534352 10.864931 -0.868191 43 1 0 -1.329100 11.713528 0.596339 44 1 0 -0.907566 10.831502 5.209357 45 1 0 0.199086 9.920994 6.243255 46 1 0 -0.411925 6.452173 3.721639 47 1 0 -2.177885 6.517980 3.627582 48 1 0 -1.197572 7.387337 2.442090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849403 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647104 4.215477 4.784506 0.000000 5 N 5.382551 3.402124 5.619256 3.012768 0.000000 6 N 6.201811 4.665798 5.725013 3.113898 1.348677 7 N 7.487681 4.499053 5.767114 4.818902 2.185701 8 N 2.551103 5.225471 7.390824 2.793796 4.523504 9 N 9.328388 12.568403 13.214901 9.002780 10.430048 10 C 7.364258 5.127068 5.782326 4.237922 2.077012 11 C 6.297063 3.288121 5.641174 4.141498 1.342585 12 C 3.966811 2.903844 5.893297 2.414969 1.442428 13 C 3.993445 2.856099 4.868940 1.405029 2.493534 14 C 2.844636 3.066383 5.789339 2.437343 3.822680 15 C 3.752991 3.991144 5.463772 2.909517 5.033117 16 C 1.731179 4.206365 7.104401 2.955995 4.301147 17 C 1.711879 6.243373 9.474355 4.990947 5.951673 18 C 2.538391 6.274982 8.760764 4.097607 5.467044 19 C 8.171608 11.458555 12.308453 7.974430 9.425878 20 C 3.975452 7.546945 9.488605 4.771179 6.242534 21 C 4.688220 8.631872 10.857689 6.108247 7.266785 22 C 6.059644 9.846520 11.669510 6.985002 8.200922 23 C 6.749051 10.107838 11.256801 6.767212 8.246031 24 C 6.283982 9.205647 9.944671 5.592351 7.362196 25 C 4.971888 7.896630 8.988683 4.459126 6.311373 26 C 5.204069 2.363748 3.615427 2.349602 2.869954 27 C 6.352212 3.613493 2.343365 2.640378 3.661734 28 C 7.503033 4.066538 1.344051 4.021513 4.603039 29 C 7.740851 3.611724 2.347415 4.930862 4.929691 30 C 6.833725 2.344130 3.602713 4.781159 4.368533 31 C 5.531111 1.355791 4.055043 3.669335 3.335045 32 H 8.283705 6.172505 6.164539 4.913731 3.115215 33 H 6.209086 2.657631 5.893450 4.682443 2.125889 34 H 4.138965 4.753356 5.717077 0.972583 3.451024 35 H 2.844841 2.359734 6.090077 3.348653 4.011426 36 H 2.442388 7.132660 10.547887 6.047975 6.851327 37 H 4.410499 8.649173 11.383109 6.625266 7.511784 38 H 6.753081 10.704929 12.721964 8.011749 9.059006 39 H 7.106780 9.642800 9.787924 5.758896 7.680174 40 H 4.915143 7.283453 7.967265 3.582087 5.776852 41 H 6.501313 4.497515 2.583741 2.248332 3.931153 42 H 8.764797 4.498138 2.587584 5.970553 5.889492 43 H 7.269760 2.557575 4.499266 5.745220 5.020763 44 H 3.696817 2.323766 6.411103 3.345478 2.051449 45 H 3.624869 3.890347 6.706622 2.569304 2.057693 46 H 4.223836 4.805378 5.409692 2.567285 5.213662 47 H 3.538381 4.576958 6.401365 3.903287 5.931511 48 H 4.648437 3.724874 4.678757 3.271751 5.180287 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850055 6.687985 0.000000 9 N 9.806815 12.012165 7.606827 0.000000 10 C 1.318929 1.355934 6.151932 10.862779 0.000000 11 C 2.201379 1.318640 5.760531 11.720573 2.082932 12 C 2.440272 3.587302 3.289164 9.910175 3.467998 13 C 3.198425 4.419640 2.953943 9.960780 4.224072 14 C 4.643620 5.818287 2.463277 10.008212 5.715130 15 C 5.691122 6.889036 3.133097 10.287430 6.726770 16 C 4.971674 6.463435 1.301527 8.865653 6.189013 17 C 6.463224 8.097380 2.300812 7.744388 7.715763 18 C 5.740612 7.617304 1.376347 6.843749 7.044903 19 C 8.882236 11.095565 6.465072 1.159408 9.992601 20 C 6.220219 8.288886 2.455739 5.377791 7.515553 21 C 7.228530 9.254290 3.729588 4.819511 8.481735 22 C 7.971365 10.079543 4.867785 3.501338 9.180488 23 C 7.830523 10.036575 5.070829 2.586426 9.011443 24 C 6.910916 9.155674 4.228671 3.501590 8.108530 25 C 6.047304 8.245399 2.849240 4.820646 7.316240 26 C 3.621663 4.165735 4.410023 11.310549 4.258838 27 C 4.001094 4.543242 5.167538 11.524638 4.470220 28 C 4.963494 4.962369 6.510220 12.848994 5.124934 29 C 5.550929 5.068475 7.178686 13.908860 5.573341 30 C 5.280591 4.723200 6.658418 13.740173 5.399262 31 C 4.366836 4.258933 5.336345 12.503182 4.762332 32 H 2.094521 2.144691 6.882819 10.891502 1.077437 33 H 3.224369 2.146985 6.088958 12.467955 3.140519 34 H 3.497005 5.416926 1.961617 8.143545 4.744205 35 H 5.063493 5.866858 3.314897 10.914437 6.006020 36 H 7.350774 8.954462 3.340548 7.705668 8.581732 37 H 7.624200 9.511457 4.075865 5.620153 8.857355 38 H 8.840857 10.899144 5.825710 3.483120 10.017815 39 H 7.088808 9.347459 4.861810 3.484106 8.221081 40 H 5.505223 7.690870 2.492032 5.632029 6.768484 41 H 3.954689 4.918583 4.919571 10.749640 4.542488 42 H 6.462305 5.754311 8.247161 14.916723 6.339152 43 H 6.035850 5.192064 7.413526 14.629957 6.057773 44 H 3.283719 3.899772 3.763672 10.633877 4.107066 45 H 2.618278 4.195339 2.695628 8.930979 3.814372 46 H 5.622664 7.074593 2.924652 9.531941 6.711089 47 H 6.652017 7.841443 3.442833 10.486255 7.718285 48 H 5.880076 6.795566 4.132824 11.228158 6.761244 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439161 1.547846 0.000000 14 C 4.696057 2.528904 1.560222 0.000000 15 C 5.866767 3.896899 2.549975 1.529057 0.000000 16 C 5.365712 2.892097 2.503822 1.499645 2.477763 17 C 7.054233 4.644483 4.772256 3.903893 4.682965 18 C 6.703036 4.263511 4.238442 3.656524 4.326033 19 C 10.730378 8.836031 8.881288 8.881457 9.192107 20 C 7.544396 5.242690 5.249884 4.912727 5.438197 21 C 8.531218 6.309892 6.508874 6.131031 6.725168 22 C 9.485334 7.381078 7.567869 7.321311 7.829435 23 C 9.563973 7.548672 7.585127 7.508337 7.869304 24 C 8.698409 6.686901 6.541537 6.558260 6.808997 25 C 7.652616 5.486731 5.287344 5.200094 5.508802 26 C 3.289509 2.527679 1.516853 2.516186 3.004280 27 C 4.022401 3.635818 2.525820 3.555065 3.568027 28 C 4.602938 4.770995 3.793498 4.696201 4.572143 29 C 4.614745 5.106150 4.334252 5.072557 5.081153 30 C 3.982061 4.384030 3.832056 4.406774 4.702419 31 C 3.266273 3.081949 2.546910 3.134034 3.707946 32 H 3.123128 4.454047 5.119062 6.635897 7.563722 33 H 1.077243 2.824390 3.702179 4.709047 5.898019 34 H 4.704333 2.636353 1.919526 2.479703 3.009573 35 H 4.634531 2.753615 2.157487 1.089612 2.153875 36 H 7.918877 5.584692 5.822002 4.936900 5.688640 37 H 8.707375 6.489306 6.815421 6.306795 7.009194 38 H 10.311605 8.253817 8.534810 8.253654 8.805333 39 H 9.001862 7.131203 6.870195 7.025387 7.144767 40 H 7.110193 4.980090 4.552603 4.566417 4.737467 41 H 4.530842 3.894654 2.722372 3.780402 3.654378 42 H 5.438129 6.153153 5.413603 6.115846 6.037410 43 H 4.437521 5.042203 4.676269 5.095359 5.453645 44 H 2.639338 1.086296 2.183238 2.663896 4.134571 45 H 3.272497 1.087351 2.157227 2.846411 4.213051 46 H 6.183504 4.174979 2.772047 2.157853 1.088361 47 H 6.752563 4.686185 3.498522 2.163478 1.088354 48 H 5.818316 4.236232 2.805391 2.165446 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715938 6.598199 5.684343 0.000000 20 C 3.586473 2.530809 1.466033 4.218384 0.000000 21 C 4.714135 3.015064 2.496367 3.708436 1.398893 22 C 5.964670 4.392391 3.763910 2.446757 2.417182 23 C 6.305754 5.195478 4.257332 1.427018 2.791367 24 C 5.521169 4.938336 3.753446 2.446555 2.417678 25 C 4.140534 3.761284 2.479084 3.709155 1.398279 26 C 3.835224 6.192010 5.722828 10.258405 6.734904 27 C 4.828150 7.187972 6.530391 10.534595 7.363233 28 C 6.071599 8.466952 7.874991 11.877487 8.739430 29 C 6.522904 8.911622 8.507896 12.899060 9.517991 30 C 5.829129 8.135019 7.910536 12.682447 9.047152 31 C 4.500064 6.781965 6.560209 11.426555 7.714736 32 H 7.059074 8.501017 7.732365 10.104226 8.038249 33 H 5.474205 7.182822 7.017735 11.440549 8.010873 34 H 2.470605 4.214445 3.203802 7.088412 3.802998 35 H 2.117625 4.259869 4.326763 9.774130 5.691204 36 H 3.478433 1.076107 2.207416 6.598727 2.934284 37 H 4.825373 2.718526 2.721963 4.570573 2.155798 38 H 6.851483 5.050294 4.634634 2.667511 3.396655 39 H 6.157527 5.876033 4.619402 2.667716 3.397220 40 H 3.756287 4.032599 2.677010 4.580308 2.144386 41 H 4.848020 7.102749 6.268852 9.801702 6.920717 42 H 7.580100 9.971384 9.579906 13.921386 10.586447 43 H 6.474545 8.684545 8.601583 13.555198 9.809011 44 H 3.044652 4.662567 4.599632 9.535527 5.744066 45 H 2.631680 3.929755 3.455135 7.854414 4.314502 46 H 2.745163 4.782462 4.140530 8.473129 5.014438 47 H 2.699103 4.526536 4.395806 9.382148 5.560847 48 H 3.427872 5.713635 5.374994 10.150561 6.475073 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782773 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015554 9.053927 8.999725 7.885258 6.674643 27 C 8.706738 9.619108 9.369608 8.139331 7.047024 28 C 10.083723 11.000595 10.733165 9.484546 8.413117 29 C 10.820423 11.834051 11.694413 10.505353 9.356628 30 C 10.279599 11.387083 11.407793 10.316705 9.085845 31 C 8.923601 10.050470 10.126591 9.085140 7.826143 32 H 8.965293 9.528970 9.243456 8.345601 7.704810 33 H 8.978249 10.028602 10.214852 9.380541 8.252782 34 H 5.149404 6.027763 5.844303 4.703579 3.518136 35 H 6.802449 8.064190 8.377854 7.511514 6.139680 36 H 2.909872 4.235159 5.267306 5.289004 4.294262 37 H 1.080596 2.125994 3.378671 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399719 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136478 1.079651 41 H 8.286558 9.087263 8.705624 7.418928 6.424049 42 H 11.894987 12.899955 12.734553 11.526085 10.397071 43 H 10.990436 12.148133 12.253614 11.212491 9.951794 44 H 6.707921 7.877693 8.206736 7.445671 6.197836 45 H 5.310348 6.355917 6.568174 5.796812 4.631032 46 H 6.362804 7.338515 7.212637 6.061683 4.841979 47 H 6.749259 7.894679 8.044673 7.085000 5.784427 48 H 7.780736 8.868354 8.852757 7.736710 6.467167 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390002 2.373276 2.711019 2.385951 1.380404 32 H 5.139041 5.138079 5.713512 6.260395 6.255934 33 H 3.393435 4.306817 4.736398 4.447850 3.557546 34 H 3.181755 3.591551 4.973207 5.854978 5.614919 35 H 2.709641 3.938199 4.876654 4.949766 4.038842 36 H 7.234993 8.256650 9.528895 9.938484 9.113448 37 H 8.326186 9.154258 10.513609 11.135686 10.472660 38 H 10.034523 10.646534 12.028929 12.830321 12.335212 39 H 8.101319 8.173137 9.470044 10.584993 10.536388 40 H 5.845887 6.097985 7.446188 8.444979 8.270408 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898796 4.197544 5.176106 5.236881 4.263339 45 H 3.443767 4.433340 5.668865 6.124765 5.451778 46 H 3.360046 3.611777 4.716674 5.485284 5.324360 47 H 3.995972 4.611115 5.522660 5.913015 5.448152 48 H 2.664148 3.038906 3.795325 4.214935 3.949904 31 32 33 34 35 31 C 0.000000 32 H 5.718172 0.000000 33 H 2.931704 4.152732 0.000000 34 H 4.416221 5.387797 5.245908 0.000000 35 H 2.804193 7.004725 4.399329 3.488919 0.000000 36 H 7.763593 9.348396 8.016952 5.250809 5.199753 37 H 9.098578 9.413975 9.050754 5.696923 6.828776 38 H 10.984053 10.350177 10.832959 7.057752 8.936615 39 H 9.377574 8.350030 9.753057 4.964113 8.038102 40 H 7.067462 7.169755 7.724871 2.691339 5.585031 41 H 3.358316 5.064837 5.006058 3.154308 4.414028 42 H 3.376734 6.944040 5.221612 6.904316 5.947109 43 H 2.129375 6.934698 3.784775 6.532455 4.530394 44 H 2.971871 5.153340 2.541462 3.533683 2.451238 45 H 4.131009 4.682108 3.705331 2.395320 3.255527 46 H 4.353273 7.438471 6.391710 2.553095 3.054028 47 H 4.500956 8.579771 6.691604 3.837537 2.508617 48 H 3.199581 7.595501 5.774700 3.652749 2.478192 36 37 38 39 40 36 H 0.000000 37 H 2.263709 0.000000 38 H 4.686252 2.449371 0.000000 39 H 6.303971 4.943486 4.291451 0.000000 40 H 4.768676 4.285771 4.942301 2.466038 0.000000 41 H 8.176003 8.844859 10.138387 7.348758 5.423017 42 H 10.993687 12.213693 13.900997 11.567015 9.466499 43 H 9.610211 11.098926 13.062580 11.485931 9.182604 44 H 5.522594 6.719309 8.685089 7.983332 5.777396 45 H 4.826392 5.502865 7.206459 6.318690 4.272449 46 H 5.800080 6.802259 8.358601 6.287242 3.970715 47 H 5.429709 6.936733 8.818389 7.499576 5.132878 48 H 6.718223 8.072457 9.857065 7.990480 5.625059 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517424 0.000000 44 H 4.657501 6.246346 4.715463 0.000000 45 H 4.478291 7.181649 6.118512 1.767101 0.000000 46 H 3.371593 6.436956 6.187937 4.651612 4.331813 47 H 4.720296 6.816463 6.074749 4.766780 4.906347 48 H 3.315857 5.104036 4.705318 4.427657 4.776916 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389121 0.0704131 0.0657429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6405552982 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6007034575 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= 0.000002 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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 923. Iteration 1 A*A^-1 deviation from orthogonality is 3.37D-15 for 2938 2486. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 923. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3007 1519. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 A.U. after 3 cycles NFock= 3 Conv=0.61D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000064 0.000005638 0.000002202 2 9 0.000002884 0.000004274 0.000002007 3 9 -0.000002722 -0.000002398 -0.000001248 4 8 -0.000001004 -0.000001316 -0.000000680 5 7 0.000004823 -0.000001266 0.000000129 6 7 0.000004557 -0.000003693 -0.000000886 7 7 0.000007432 -0.000003026 -0.000000243 8 7 -0.000001470 0.000001290 0.000000272 9 7 -0.000003603 -0.000007439 -0.000003275 10 6 0.000006134 -0.000004705 -0.000001063 11 6 0.000006353 -0.000000967 0.000000436 12 6 0.000003139 0.000000598 0.000000615 13 6 0.000000168 0.000000728 0.000000360 14 6 -0.000001107 0.000003184 0.000001062 15 6 -0.000004024 0.000003376 0.000000805 16 6 -0.000000803 0.000003117 0.000001189 17 6 -0.000000323 0.000003998 0.000001517 18 6 -0.000001069 0.000001733 0.000000419 19 6 -0.000003373 -0.000005760 -0.000002827 20 6 -0.000001616 -0.000000267 -0.000000299 21 6 -0.000000895 -0.000000058 -0.000000057 22 6 -0.000001292 -0.000001954 -0.000000921 23 6 -0.000002576 -0.000004030 -0.000001804 24 6 -0.000003422 -0.000004197 -0.000001898 25 6 -0.000002855 -0.000002356 -0.000001282 26 6 0.000000189 0.000000828 0.000000395 27 6 -0.000001204 -0.000000873 -0.000000525 28 6 -0.000001367 -0.000000699 -0.000000455 29 6 -0.000000045 0.000001015 0.000000410 30 6 0.000001386 0.000002745 0.000001189 31 6 0.000001365 0.000002696 0.000001150 32 1 0.000006550 -0.000006669 -0.000001765 33 1 0.000006784 0.000000923 0.000001176 34 1 -0.000001347 -0.000001203 -0.000000578 35 1 -0.000000117 0.000004744 0.000001798 36 1 0.000000103 0.000004822 0.000001873 37 1 0.000000132 0.000001517 0.000000605 38 1 -0.000000821 -0.000001722 -0.000000773 39 1 -0.000004432 -0.000005779 -0.000002789 40 1 -0.000003494 -0.000002488 -0.000001397 41 1 -0.000002286 -0.000002252 -0.000001144 42 1 -0.000000177 0.000001063 0.000000395 43 1 0.000002427 0.000004142 0.000001903 44 1 0.000004041 0.000002335 0.000001394 45 1 0.000003110 0.000000072 0.000000414 46 1 -0.000005017 0.000001761 0.000000063 47 1 -0.000004968 0.000005022 0.000001321 48 1 -0.000004215 0.000003495 0.000000810 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007439 RMS 0.000002781 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 0.000000044 Search for a local minimum. Step number 51 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 51 DE= 4.09D-11 DEPred=-2.90D-12 R=-1.41D+01 Trust test=-1.41D+01 RLast= 4.53D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00156 0.00236 0.00319 0.00372 0.00687 Eigenvalues --- 0.00848 0.01139 0.01357 0.01686 0.01779 Eigenvalues --- 0.01831 0.01891 0.01951 0.02113 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02240 0.02241 Eigenvalues --- 0.02251 0.02257 0.02272 0.02279 0.02282 Eigenvalues --- 0.02298 0.02312 0.02315 0.02323 0.02565 Eigenvalues --- 0.02575 0.02662 0.03168 0.03844 0.04711 Eigenvalues --- 0.04839 0.04971 0.05392 0.05451 0.05607 Eigenvalues --- 0.05697 0.05965 0.05980 0.06563 0.06959 Eigenvalues --- 0.07572 0.08318 0.08496 0.09617 0.12755 Eigenvalues --- 0.15280 0.15568 0.15772 0.15896 0.15984 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16018 Eigenvalues --- 0.16037 0.16079 0.16154 0.16441 0.17068 Eigenvalues --- 0.19158 0.19461 0.20671 0.22058 0.22254 Eigenvalues --- 0.22823 0.22910 0.23097 0.23625 0.24026 Eigenvalues --- 0.24226 0.24630 0.24946 0.24996 0.25080 Eigenvalues --- 0.25184 0.25725 0.25845 0.26337 0.26415 Eigenvalues --- 0.29535 0.30049 0.30509 0.31395 0.32679 Eigenvalues --- 0.33746 0.34214 0.34812 0.34958 0.35005 Eigenvalues --- 0.35082 0.35172 0.35376 0.35846 0.35950 Eigenvalues --- 0.35980 0.35994 0.36033 0.36098 0.36189 Eigenvalues --- 0.36404 0.36489 0.36604 0.37120 0.38505 Eigenvalues --- 0.39142 0.40197 0.41409 0.42308 0.42914 Eigenvalues --- 0.43234 0.43910 0.46115 0.46352 0.46881 Eigenvalues --- 0.47233 0.47518 0.47639 0.47989 0.48361 Eigenvalues --- 0.48844 0.49430 0.50392 0.52299 0.52772 Eigenvalues --- 0.53501 0.53945 0.54572 0.55820 0.60177 Eigenvalues --- 0.63657 0.67398 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-5.05101417D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.56044942D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006144 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 0.00000 0.00000 0.00000 0.00000 3.27146 R2 3.23498 -0.00000 0.00000 -0.00000 -0.00000 3.23498 R3 2.56207 0.00000 0.00000 -0.00000 -0.00000 2.56207 R4 2.53989 -0.00000 0.00000 0.00000 0.00000 2.53989 R5 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R6 1.83791 0.00000 0.00000 -0.00000 -0.00000 1.83791 R7 2.54863 -0.00000 0.00000 -0.00000 -0.00000 2.54863 R8 2.53712 0.00000 0.00000 -0.00000 -0.00000 2.53712 R9 2.72579 0.00000 0.00000 0.00000 0.00000 2.72579 R10 2.49241 -0.00000 0.00000 0.00000 0.00000 2.49241 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49187 0.00000 0.00000 0.00000 0.00000 2.49187 R13 2.45953 -0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60092 -0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19096 0.00000 0.00000 0.00000 0.00000 2.19096 R16 2.03606 -0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92501 -0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05480 0.00000 0.00000 -0.00000 -0.00000 2.05480 R21 2.94839 -0.00000 0.00000 -0.00000 -0.00000 2.94839 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05907 0.00000 0.00000 0.00000 0.00000 2.05907 R26 2.05670 0.00000 0.00000 -0.00000 -0.00000 2.05670 R27 2.05669 -0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58397 0.00000 0.00000 0.00000 0.00000 2.58397 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69667 -0.00000 0.00000 -0.00000 -0.00000 2.69667 R33 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R34 2.64236 0.00000 0.00000 -0.00000 -0.00000 2.64236 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64087 -0.00000 0.00000 -0.00000 -0.00000 2.64087 R40 2.61221 0.00000 0.00000 0.00000 0.00000 2.61221 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62874 0.00000 0.00000 -0.00000 -0.00000 2.62874 R44 2.62672 0.00000 0.00000 -0.00000 -0.00000 2.62672 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 -0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85433 -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 0.000346 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-3.491527D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902584 8.103108 6.706878 2 9 0 -1.698116 11.030792 3.033343 3 9 0 2.321025 9.169909 -0.074354 4 8 0 1.177338 8.315314 4.492171 5 7 0 1.079698 11.286599 4.980810 6 7 0 2.365430 11.070273 5.325811 7 7 0 2.158776 13.024909 4.211945 8 7 0 -0.480472 7.326297 6.511774 9 7 0 3.576964 4.015018 12.028704 10 6 0 2.968375 12.139990 4.844419 11 6 0 0.977445 12.448237 4.315471 12 6 0 0.046939 10.313766 5.240819 13 6 0 0.063495 9.133597 4.239440 14 6 0 -1.258096 8.319209 4.395840 15 6 0 -1.262431 7.089530 3.487056 16 6 0 -1.427851 7.895331 5.824282 17 6 0 -2.170534 7.374819 8.072246 18 6 0 -0.877193 7.027841 7.795468 19 6 0 2.820684 4.525175 11.313156 20 6 0 0.069107 6.385339 8.712507 21 6 0 -0.209331 6.270862 10.078622 22 6 0 0.686389 5.659958 10.934118 23 6 0 1.889788 5.153236 10.432617 24 6 0 2.181318 5.264792 9.070433 25 6 0 1.275673 5.875436 8.223243 26 6 0 0.192689 9.629686 2.811838 27 6 0 1.221281 9.171722 1.994926 28 6 0 1.317594 9.628085 0.693550 29 6 0 0.423878 10.533487 0.153346 30 6 0 -0.604494 11.000380 0.960178 31 6 0 -0.698076 10.542401 2.259029 32 1 0 4.029047 12.289346 4.960765 33 1 0 0.037751 12.824102 3.946482 34 1 0 0.992100 7.854224 5.328233 35 1 0 -2.085124 8.975008 4.125275 36 1 0 -2.727377 7.232157 8.981960 37 1 0 -1.127501 6.672737 10.482536 38 1 0 0.464546 5.578131 11.988070 39 1 0 3.110601 4.872193 8.684043 40 1 0 1.494847 5.956579 7.169191 41 1 0 1.937691 8.464904 2.381606 42 1 0 0.534338 10.864955 -0.868182 43 1 0 -1.329086 11.713571 0.596373 44 1 0 -0.907529 10.831493 5.209383 45 1 0 0.199133 9.920970 6.243257 46 1 0 -0.411967 6.452174 3.721615 47 1 0 -2.177927 6.518009 3.627578 48 1 0 -1.197615 7.387363 2.442084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849427 0.000000 3 F 8.626080 5.410560 0.000000 4 O 4.647120 4.215476 4.784506 0.000000 5 N 5.382610 3.402105 5.619248 3.012779 0.000000 6 N 6.201886 4.665766 5.724957 3.113891 1.348676 7 N 7.487736 4.499025 5.767123 4.818925 2.185701 8 N 2.551103 5.225459 7.390830 2.793794 4.523491 9 N 9.328389 12.568376 13.214927 9.002782 10.430006 10 C 7.364328 5.127032 5.782281 4.237928 2.077012 11 C 6.297110 3.288104 5.641206 4.141525 1.342585 12 C 3.966866 2.903841 5.893295 2.414971 1.442428 13 C 3.993467 2.856098 4.868940 1.405029 2.493535 14 C 2.844633 3.066383 5.789338 2.437342 3.822679 15 C 3.752958 3.991143 5.463769 2.909515 5.033116 16 C 1.731180 4.206364 7.104402 2.955997 4.301156 17 C 1.711879 6.243385 9.474362 4.990963 5.951722 18 C 2.538392 6.274979 8.760773 4.097616 5.467059 19 C 8.171609 11.458531 12.308477 7.974433 9.425842 20 C 3.975452 7.546934 9.488619 4.771186 6.242532 21 C 4.688218 8.631881 10.857720 6.108279 7.266835 22 C 6.059642 9.846521 11.669543 6.985029 8.200954 23 C 6.749052 10.107818 11.256823 6.767216 8.246004 24 C 6.283986 9.205608 9.944676 5.592329 7.362115 25 C 4.971892 7.896593 8.988683 4.459100 6.311296 26 C 5.204084 2.363748 3.615427 2.349602 2.869945 27 C 6.352219 3.613493 2.343365 2.640378 3.661729 28 C 7.503038 4.066538 1.344051 4.021512 4.603028 29 C 7.740858 3.611725 2.347415 4.930862 4.929675 30 C 6.833737 2.344130 3.602713 4.781159 4.368513 31 C 5.531127 1.355791 4.055043 3.669335 3.335027 32 H 8.283780 6.172464 6.164466 4.913732 3.115215 33 H 6.209118 2.657634 5.893521 4.682479 2.125890 34 H 4.138981 4.753353 5.717081 0.972583 3.451025 35 H 2.844841 2.359733 6.090075 3.348652 4.011420 36 H 2.442386 7.132675 10.547894 6.047994 6.851388 37 H 4.410495 8.649203 11.383150 6.625316 7.511886 38 H 6.753077 10.704941 12.722006 8.011788 9.059067 39 H 7.106784 9.642744 9.787917 5.758852 7.680046 40 H 4.915151 7.283398 7.967246 3.582022 5.776718 41 H 6.501318 4.497515 2.583740 2.248333 3.931155 42 H 8.764803 4.498138 2.587584 5.970552 5.889475 43 H 7.269774 2.557576 4.499266 5.745220 5.020741 44 H 3.696866 2.323769 6.411107 3.345478 2.051448 45 H 3.624943 3.890348 6.706617 2.569303 2.057695 46 H 4.223807 4.805376 5.409686 2.567282 5.213664 47 H 3.538327 4.576958 6.401362 3.903285 5.931510 48 H 4.648406 3.724872 4.678756 3.271751 5.180283 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850054 6.687976 0.000000 9 N 9.806795 12.012124 7.606830 0.000000 10 C 1.318929 1.355934 6.151931 10.862757 0.000000 11 C 2.201379 1.318640 5.760515 11.720522 2.082932 12 C 2.440272 3.587302 3.289143 9.910130 3.467998 13 C 3.198409 4.419646 2.953935 9.960770 4.224065 14 C 4.643613 5.818286 2.463280 10.008220 5.715124 15 C 5.691108 6.889039 3.133120 10.287474 6.726760 16 C 4.971691 6.463443 1.301527 8.865656 6.189027 17 C 6.463300 8.097430 2.300812 7.744389 7.715834 18 C 5.740651 7.617321 1.376348 6.843750 7.044937 19 C 8.882223 11.095531 6.465075 1.159408 9.992586 20 C 6.220243 8.288889 2.455741 5.377792 7.515575 21 C 7.228621 9.254350 3.729593 4.819510 8.481825 22 C 7.971436 10.079585 4.867790 3.501338 9.180561 23 C 7.830520 10.036551 5.070832 2.586425 9.011439 24 C 6.910840 9.155590 4.228671 3.501590 8.108452 25 C 6.047232 8.245323 2.849240 4.820646 7.316168 26 C 3.621623 4.165734 4.410019 11.310545 4.258808 27 C 4.001046 4.543251 5.167540 11.524649 4.470186 28 C 4.963437 4.962369 6.510223 12.849008 5.124887 29 C 5.550870 5.068459 7.178686 13.908865 5.573283 30 C 5.280538 4.723173 6.658415 13.740165 5.399206 31 C 4.366791 4.258912 5.336339 12.503169 4.762289 32 H 2.094521 2.144691 6.882823 10.891494 1.077437 33 H 3.224369 2.146985 6.088936 12.467891 3.140519 34 H 3.497001 5.416938 1.961618 8.143546 4.744210 35 H 5.063483 5.866848 3.314895 10.914436 6.006008 36 H 7.350867 8.954525 3.340548 7.705669 8.581821 37 H 7.624350 9.511573 4.075872 5.620151 8.857506 38 H 8.840966 10.899222 5.825715 3.483119 10.017928 39 H 7.088667 9.347322 4.861809 3.484107 8.220937 40 H 5.505074 7.690735 2.492029 5.632028 6.768339 41 H 3.954650 4.918605 4.919576 10.749661 4.542468 42 H 6.462244 5.754293 8.247162 14.916731 6.339090 43 H 6.035798 5.192027 7.413521 14.629943 6.057714 44 H 3.283722 3.899767 3.763641 10.633820 4.107066 45 H 2.618291 4.195339 2.695606 8.930924 3.814380 46 H 5.622652 7.074602 2.924683 9.532000 6.711084 47 H 6.652007 7.841443 3.442858 10.486308 7.718277 48 H 5.880051 6.795565 4.132844 11.228205 6.761224 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439175 1.547847 0.000000 14 C 4.696059 2.528905 1.560222 0.000000 15 C 5.866775 3.896900 2.549975 1.529058 0.000000 16 C 5.365716 2.892103 2.503825 1.499645 2.477762 17 C 7.054267 4.644520 4.772272 3.903892 4.682948 18 C 6.703040 4.263514 4.238447 3.656526 4.326040 19 C 10.730332 8.835991 8.881278 8.881464 9.192148 20 C 7.544384 5.242676 5.249884 4.912731 5.438218 21 C 8.531254 6.309919 6.508896 6.131039 6.725174 22 C 9.485353 7.381089 7.567884 7.321319 7.829451 23 C 9.563936 7.548638 7.585121 7.508344 7.869341 24 C 8.698324 6.686827 6.541507 6.558265 6.809051 25 C 7.652537 5.486657 5.287312 5.200098 5.508853 26 C 3.289526 2.527677 1.516853 2.516186 3.004278 27 C 4.022429 3.635817 2.525820 3.555064 3.568025 28 C 4.602964 4.770993 3.793498 4.696200 4.572141 29 C 4.614758 5.106147 4.334252 5.072556 5.081152 30 C 3.982061 4.384027 3.832056 4.406774 4.702419 31 C 3.266272 3.081946 2.546909 3.134034 3.707946 32 H 3.123128 4.454047 5.119050 6.635888 7.563706 33 H 1.077244 2.824391 3.702204 4.709056 5.898039 34 H 4.704344 2.636345 1.919524 2.479707 3.009584 35 H 4.634525 2.753616 2.157486 1.089612 2.153874 36 H 7.918921 5.584736 5.822021 4.936898 5.688618 37 H 8.707461 6.489376 6.815463 6.306805 7.009184 38 H 10.311653 8.253849 8.534837 8.253663 8.805340 39 H 9.001734 7.131096 6.870147 7.025390 7.144835 40 H 7.110066 4.979973 4.552543 4.566419 4.737539 41 H 4.530878 3.894655 2.722373 3.780400 3.654375 42 H 5.438142 6.153150 5.413603 6.115846 6.037409 43 H 4.437512 5.042199 4.676268 5.095359 5.453645 44 H 2.639330 1.086296 2.183238 2.663892 4.134568 45 H 3.272492 1.087351 2.157228 2.846419 4.213058 46 H 6.183518 4.174980 2.772045 2.157853 1.088361 47 H 6.752568 4.686187 3.498521 2.163478 1.088355 48 H 5.818326 4.236232 2.805392 2.165446 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715941 6.598199 5.684344 0.000000 20 C 3.586475 2.530809 1.466033 4.218384 0.000000 21 C 4.714138 3.015059 2.496367 3.708435 1.398893 22 C 5.964673 4.392388 3.763910 2.446757 2.417183 23 C 6.305756 5.195479 4.257333 1.427017 2.791368 24 C 5.521171 4.938340 3.753447 2.446555 2.417679 25 C 4.140535 3.761289 2.479085 3.709155 1.398278 26 C 3.835226 6.192022 5.722832 10.258402 6.734905 27 C 4.828151 7.187982 6.530398 10.534605 7.363242 28 C 6.071600 8.466959 7.874998 11.877500 8.739439 29 C 6.522905 8.911629 8.507900 12.899065 9.517995 30 C 5.829130 8.135028 7.910538 12.682440 9.047151 31 C 4.500065 6.781976 6.560211 11.426544 7.714733 32 H 7.059091 8.501099 7.732411 10.104226 8.038283 33 H 5.474204 7.182836 7.017724 11.440490 8.010846 34 H 2.470611 4.214461 3.203812 7.088413 3.803005 35 H 2.117625 4.259868 4.326762 9.774129 5.691203 36 H 3.478433 1.076107 2.207417 6.598728 2.934285 37 H 4.825378 2.718517 2.721964 4.570571 2.155799 38 H 6.851486 5.050288 4.634634 2.667511 3.396656 39 H 6.157527 5.876038 4.619403 2.667716 3.397221 40 H 3.756288 4.032608 2.677013 4.580307 2.144386 41 H 4.848021 7.102759 6.268862 9.801721 6.920730 42 H 7.580101 9.971390 9.579910 13.921393 10.586453 43 H 6.474546 8.684554 8.601583 13.555186 9.809007 44 H 3.044648 4.662591 4.599622 9.535474 5.744038 45 H 2.631697 3.929809 3.455145 7.854363 4.314486 46 H 2.745165 4.782449 4.140544 8.473185 5.014469 47 H 2.699100 4.526506 4.395810 9.382197 5.560869 48 H 3.427872 5.713619 5.375001 10.150604 6.475093 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421629 1.397490 0.000000 25 C 2.409155 2.782541 2.404172 1.382320 0.000000 26 C 8.015576 9.053944 8.999723 7.885236 6.674620 27 C 8.706766 9.619134 9.369619 8.139322 7.047013 28 C 10.083750 11.000622 10.733178 9.484541 8.413109 29 C 10.820445 11.834071 11.694418 10.505341 9.356614 30 C 10.279616 11.387096 11.407788 10.316683 9.085823 31 C 8.923617 10.050480 10.126583 9.085113 7.826116 32 H 8.965404 9.529066 9.243466 8.345528 7.704744 33 H 8.978260 10.028597 10.214802 9.380454 8.252702 34 H 5.149433 6.027786 5.844306 4.703558 3.518110 35 H 6.802451 8.064191 8.377853 7.511512 6.139677 36 H 2.909864 4.235154 5.267308 5.289010 4.294270 37 H 1.080595 2.125993 3.378670 3.863240 3.393426 38 H 2.140088 1.080150 2.152042 3.399719 3.862673 39 H 3.863039 3.400031 2.151018 1.080277 2.141447 40 H 3.386411 3.862157 3.383975 2.136477 1.079651 41 H 8.286590 9.087296 8.705643 7.418927 6.424043 42 H 11.895009 12.899976 12.734560 11.526076 10.397061 43 H 10.990449 12.148141 12.253605 11.212465 9.951770 44 H 6.707929 7.877686 8.206690 7.445591 6.197759 45 H 5.310382 6.355928 6.568131 5.796721 4.630942 46 H 6.362819 7.338541 7.212687 6.061753 4.842045 47 H 6.749253 7.894687 8.044717 7.085072 5.784495 48 H 7.780744 8.868373 8.852796 7.736763 6.467215 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425216 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390002 2.373277 2.711019 2.385951 1.380404 32 H 5.139000 5.138028 5.713441 6.260317 6.255864 33 H 3.393481 4.306878 4.736464 4.447909 3.557590 34 H 3.181755 3.591554 4.973210 5.854980 5.614919 35 H 2.709640 3.938197 4.876653 4.949765 4.038842 36 H 7.235007 8.256661 9.528904 9.938492 9.113458 37 H 8.326227 9.154301 10.513649 11.135723 10.472694 38 H 10.034552 10.646571 12.028965 12.830351 12.335235 39 H 8.101280 8.173112 9.470025 10.584967 10.536351 40 H 5.845841 6.097951 7.446160 8.444948 8.270369 41 H 2.141694 1.078126 2.141738 3.396441 3.861580 42 H 3.896814 3.396515 2.140641 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898800 4.197548 5.176110 5.236885 4.263344 45 H 3.443765 4.433337 5.668861 6.124761 5.451776 46 H 3.360042 3.611771 4.716669 5.485280 5.324357 47 H 3.995971 4.611112 5.522659 5.913015 5.448153 48 H 2.664147 3.038905 3.795324 4.214934 3.949903 31 32 33 34 35 31 C 0.000000 32 H 5.718119 0.000000 33 H 2.931740 4.152732 0.000000 34 H 4.416220 5.387800 5.245923 0.000000 35 H 2.804193 7.004711 4.399329 3.488921 0.000000 36 H 7.763606 9.348499 8.016971 5.250828 5.199750 37 H 9.098613 9.414151 9.050807 5.696969 6.828781 38 H 10.984075 10.350319 10.832977 7.057786 8.936617 39 H 9.377531 8.349881 9.752936 4.964073 8.038097 40 H 7.067415 7.169607 7.724756 2.691271 5.585027 41 H 3.358316 5.064799 5.006119 3.154312 4.414027 42 H 3.376734 6.943954 5.221671 6.904318 5.947108 43 H 2.129375 6.934625 3.784805 6.532454 4.530395 44 H 2.971874 5.153342 2.541450 3.533673 2.451236 45 H 4.131008 4.682119 3.705320 2.395309 3.255536 46 H 4.353271 7.438459 6.391735 2.553109 3.054027 47 H 4.500957 8.579758 6.691617 3.837547 2.508617 48 H 3.199580 7.595472 5.774728 3.652761 2.478189 36 37 38 39 40 36 H 0.000000 37 H 2.263687 0.000000 38 H 4.686242 2.449369 0.000000 39 H 6.303980 4.943485 4.291451 0.000000 40 H 4.768689 4.285772 4.942300 2.466036 0.000000 41 H 8.176014 8.844904 10.138430 7.348742 5.422986 42 H 10.993693 12.213729 13.901028 11.566993 9.466472 43 H 9.610221 11.098957 13.062599 11.485890 9.182564 44 H 5.522626 6.719358 8.685102 7.983225 5.777286 45 H 4.826455 5.502950 7.206495 6.318563 4.272309 46 H 5.800062 6.802256 8.358618 6.287330 3.970810 47 H 5.429670 6.936698 8.818382 7.499672 5.132981 48 H 6.718202 8.072451 9.857075 7.990548 5.625125 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657505 6.246351 4.715468 0.000000 45 H 4.478288 7.181645 6.118510 1.767101 0.000000 46 H 3.371587 6.436953 6.187935 4.651609 4.331819 47 H 4.720292 6.816463 6.074751 4.766777 4.906356 48 H 3.315856 5.104035 4.705318 4.427655 4.776922 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389122 0.0704133 0.0657427 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6405434248 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6006915826 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= 0.000005 -0.000025 0.000029 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1657. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 1301 829. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1665. Iteration 1 A^-1*A deviation from orthogonality is 3.85D-15 for 2746 2630. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 A.U. after 5 cycles NFock= 5 Conv=0.27D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000125 0.000005677 0.000002228 2 9 0.000002839 0.000004343 0.000002029 3 9 -0.000002781 -0.000002358 -0.000001231 4 8 -0.000001016 -0.000001333 -0.000000489 5 7 0.000004544 -0.000001316 0.000000248 6 7 0.000004652 -0.000003718 -0.000000882 7 7 0.000007296 -0.000003190 -0.000000256 8 7 -0.000001462 0.000001278 0.000000298 9 7 -0.000003713 -0.000007386 -0.000003415 10 6 0.000006182 -0.000004599 -0.000000995 11 6 0.000006510 -0.000000887 0.000000193 12 6 0.000003159 0.000000574 0.000000589 13 6 0.000000214 0.000000875 0.000000333 14 6 -0.000001023 0.000003233 0.000001111 15 6 -0.000004078 0.000003380 0.000000847 16 6 -0.000000984 0.000003003 0.000001096 17 6 -0.000000279 0.000004065 0.000001570 18 6 -0.000001116 0.000001618 0.000000445 19 6 -0.000002998 -0.000006011 -0.000002401 20 6 -0.000001640 -0.000000216 -0.000000247 21 6 -0.000000885 -0.000000064 -0.000000138 22 6 -0.000001525 -0.000001766 -0.000000922 23 6 -0.000002677 -0.000003966 -0.000001884 24 6 -0.000003531 -0.000004163 -0.000002224 25 6 -0.000002836 -0.000002366 -0.000001282 26 6 0.000000223 0.000000812 0.000000291 27 6 -0.000001226 -0.000000887 -0.000000449 28 6 -0.000001322 -0.000000735 -0.000000539 29 6 -0.000000030 0.000001038 0.000000398 30 6 0.000001345 0.000002728 0.000001263 31 6 0.000001437 0.000002600 0.000001050 32 1 0.000006549 -0.000006647 -0.000001729 33 1 0.000006838 0.000000903 0.000001207 34 1 -0.000001338 -0.000001115 -0.000000730 35 1 -0.000000107 0.000004732 0.000001820 36 1 0.000000151 0.000004805 0.000001888 37 1 0.000000173 0.000001580 0.000000625 38 1 -0.000000785 -0.000001708 -0.000000710 39 1 -0.000004380 -0.000005852 -0.000002790 40 1 -0.000003508 -0.000002540 -0.000001381 41 1 -0.000002293 -0.000002202 -0.000001111 42 1 -0.000000155 0.000001057 0.000000390 43 1 0.000002401 0.000004153 0.000001903 44 1 0.000004038 0.000002339 0.000001428 45 1 0.000003168 -0.000000008 0.000000384 46 1 -0.000005014 0.000001761 0.000000055 47 1 -0.000004956 0.000005026 0.000001323 48 1 -0.000004184 0.000003457 0.000000794 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007386 RMS 0.000002783 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 0.000000049 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= 2.27D-12 DEPred=-3.49D-11 R=-6.51D-02 Trust test=-6.51D-02 RLast= 1.80D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00197 0.00234 0.00288 0.00356 0.00689 Eigenvalues --- 0.00845 0.01134 0.01351 0.01687 0.01776 Eigenvalues --- 0.01830 0.01887 0.01951 0.02112 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02239 0.02241 Eigenvalues --- 0.02251 0.02257 0.02272 0.02279 0.02282 Eigenvalues --- 0.02298 0.02312 0.02315 0.02323 0.02545 Eigenvalues --- 0.02576 0.02659 0.03169 0.03826 0.04709 Eigenvalues --- 0.04836 0.04973 0.05391 0.05447 0.05606 Eigenvalues --- 0.05697 0.05945 0.05978 0.06551 0.06923 Eigenvalues --- 0.07555 0.08275 0.08479 0.09619 0.12739 Eigenvalues --- 0.15212 0.15514 0.15761 0.15899 0.15984 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16015 Eigenvalues --- 0.16033 0.16078 0.16156 0.16429 0.17077 Eigenvalues --- 0.19157 0.19463 0.20663 0.22058 0.22268 Eigenvalues --- 0.22788 0.22915 0.23090 0.23624 0.24035 Eigenvalues --- 0.24243 0.24632 0.24945 0.24995 0.25083 Eigenvalues --- 0.25192 0.25739 0.25835 0.26304 0.26410 Eigenvalues --- 0.29488 0.30047 0.30495 0.31378 0.32671 Eigenvalues --- 0.33730 0.34242 0.34809 0.34955 0.35003 Eigenvalues --- 0.35078 0.35157 0.35375 0.35844 0.35949 Eigenvalues --- 0.35982 0.35994 0.36034 0.36094 0.36181 Eigenvalues --- 0.36404 0.36490 0.36607 0.37124 0.38507 Eigenvalues --- 0.39160 0.40187 0.41423 0.42307 0.42911 Eigenvalues --- 0.43216 0.43878 0.46110 0.46348 0.46872 Eigenvalues --- 0.47207 0.47483 0.47633 0.47990 0.48334 Eigenvalues --- 0.48843 0.49406 0.50400 0.52286 0.52775 Eigenvalues --- 0.53459 0.53939 0.54566 0.55839 0.60178 Eigenvalues --- 0.63650 0.67470 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-5.43649503D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47186 0.52814 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002989 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 0.00000 -0.00000 0.00000 -0.00000 3.27146 R2 3.23498 0.00000 0.00000 -0.00000 0.00000 3.23498 R3 2.56207 0.00000 0.00000 0.00000 0.00000 2.56207 R4 2.53989 -0.00000 -0.00000 -0.00000 -0.00000 2.53989 R5 2.65512 -0.00000 -0.00000 0.00000 0.00000 2.65512 R6 1.83791 -0.00000 0.00000 -0.00000 -0.00000 1.83791 R7 2.54863 0.00000 0.00000 0.00000 0.00000 2.54863 R8 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R9 2.72579 -0.00000 -0.00000 -0.00000 -0.00000 2.72579 R10 2.49241 0.00000 -0.00000 -0.00000 -0.00000 2.49241 R11 2.56234 -0.00000 0.00000 -0.00000 0.00000 2.56234 R12 2.49187 -0.00000 -0.00000 -0.00000 -0.00000 2.49187 R13 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0.00095 -0.00000 -0.00000 0.00000 -0.00000 0.00095 D98 -3.13370 0.00000 0.00000 0.00000 0.00000 -3.13370 D99 3.14001 -0.00000 -0.00000 0.00000 -0.00000 3.14001 D100 0.00536 0.00000 -0.00000 0.00000 0.00000 0.00536 D101 3.13376 0.00000 -0.00000 -0.00000 -0.00000 3.13376 D102 -0.00917 -0.00000 -0.00000 -0.00000 -0.00000 -0.00917 D103 -0.00150 0.00000 -0.00000 0.00000 0.00000 -0.00150 D104 3.13876 -0.00000 -0.00000 0.00000 -0.00000 3.13876 D105 0.02865 0.00000 0.00000 0.00000 0.00000 0.02865 D106 -3.13394 -0.00000 0.00000 0.00000 0.00000 -3.13394 D107 -3.11940 0.00000 0.00000 0.00000 0.00000 -3.11940 D108 0.00120 -0.00000 -0.00000 -0.00000 -0.00000 0.00120 D109 3.14133 -0.00000 -0.00000 0.00000 0.00000 3.14133 D110 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D111 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D112 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D113 -3.13827 0.00000 0.00000 -0.00000 -0.00000 -3.13827 D114 -0.00100 0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D115 0.00435 -0.00000 -0.00000 -0.00000 -0.00000 0.00435 D116 -3.14157 -0.00000 -0.00000 -0.00000 -0.00000 -3.14157 D117 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D118 3.13423 -0.00000 -0.00000 0.00000 -0.00000 3.13423 D119 3.14144 0.00000 0.00000 -0.00000 0.00000 3.14144 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12265 -0.00000 -0.00000 -0.00000 -0.00000 3.12265 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 -0.00000 -0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 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 0.000030 0.000004 NO Predicted change in Energy=-2.848204D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902572 8.103137 6.706889 2 9 0 -1.698130 11.030780 3.033325 3 9 0 2.321040 9.169913 -0.074343 4 8 0 1.177342 8.315334 4.492182 5 7 0 1.079681 11.286611 4.980817 6 7 0 2.365405 11.070300 5.325858 7 7 0 2.158771 13.024912 4.211947 8 7 0 -0.480472 7.326292 6.511771 9 7 0 3.576959 4.014979 12.028682 10 6 0 2.968357 12.140010 4.844463 11 6 0 0.977441 12.448235 4.315451 12 6 0 0.046921 10.313777 5.240815 13 6 0 0.063492 9.133605 4.239442 14 6 0 -1.258093 8.319206 4.395840 15 6 0 -1.262414 7.089523 3.487062 16 6 0 -1.427849 7.895334 5.824283 17 6 0 -2.170521 7.374849 8.072256 18 6 0 -0.877187 7.027851 7.795470 19 6 0 2.820682 4.525145 11.313139 20 6 0 0.069111 6.385340 8.712505 21 6 0 -0.209308 6.270893 10.078626 22 6 0 0.686411 5.659980 10.934118 23 6 0 1.889788 5.153217 10.432604 24 6 0 2.181298 5.264744 9.070414 25 6 0 1.275656 5.875398 8.223229 26 6 0 0.192688 9.629688 2.811837 27 6 0 1.221287 9.171728 1.994932 28 6 0 1.317602 9.628084 0.693553 29 6 0 0.423881 10.533476 0.153340 30 6 0 -0.604499 11.000364 0.960165 31 6 0 -0.698082 10.542391 2.259018 32 1 0 4.029025 12.289376 4.960837 33 1 0 0.037755 12.824088 3.946428 34 1 0 0.992100 7.854239 5.328240 35 1 0 -2.085126 8.974997 4.125268 36 1 0 -2.727358 7.232198 8.981976 37 1 0 -1.127460 6.672800 10.482548 38 1 0 0.464582 5.578176 11.988074 39 1 0 3.110565 4.872113 8.684016 40 1 0 1.494814 5.956518 7.169172 41 1 0 1.937702 8.464919 2.381619 42 1 0 0.534343 10.864938 -0.868189 43 1 0 -1.329095 11.713547 0.596353 44 1 0 -0.907548 10.831502 5.209368 45 1 0 0.199105 9.920985 6.243256 46 1 0 -0.411946 6.452176 3.721628 47 1 0 -2.177906 6.517995 3.627582 48 1 0 -1.197595 7.387350 2.442088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849417 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647112 4.215477 4.784506 0.000000 5 N 5.382580 3.402118 5.619255 3.012771 0.000000 6 N 6.201845 4.665788 5.724999 3.113895 1.348677 7 N 7.487710 4.499044 5.767117 4.818907 2.185701 8 N 2.551103 5.225467 7.390826 2.793795 4.523497 9 N 9.328389 12.568392 13.214912 9.002780 10.430026 10 C 7.364291 5.127057 5.782314 4.237922 2.077012 11 C 6.297090 3.288115 5.641183 4.141505 1.342585 12 C 3.966839 2.903843 5.893297 2.414969 1.442428 13 C 3.993456 2.856098 4.868940 1.405029 2.493534 14 C 2.844635 3.066384 5.789337 2.437343 3.822680 15 C 3.752975 3.991144 5.463768 2.909517 5.033117 16 C 1.731180 4.206366 7.104401 2.955996 4.301151 17 C 1.711879 6.243382 9.474358 4.990955 5.951697 18 C 2.538391 6.274983 8.760767 4.097611 5.467051 19 C 8.171609 11.458545 12.308463 7.974431 9.425859 20 C 3.975452 7.546942 9.488610 4.771182 6.242532 21 C 4.688219 8.631882 10.857705 6.108264 7.266814 22 C 6.059643 9.846525 11.669526 6.985017 8.200941 23 C 6.749051 10.107830 11.256810 6.767214 8.246017 24 C 6.283984 9.205628 9.944670 5.592338 7.362150 25 C 4.971891 7.896611 8.988679 4.459110 6.311329 26 C 5.204077 2.363748 3.615427 2.349602 2.869952 27 C 6.352215 3.613493 2.343365 2.640378 3.661733 28 C 7.503035 4.066538 1.344051 4.021512 4.603036 29 C 7.740855 3.611725 2.347415 4.930862 4.929687 30 C 6.833733 2.344130 3.602713 4.781159 4.368528 31 C 5.531120 1.355791 4.055043 3.669335 3.335040 32 H 8.283739 6.172493 6.164519 4.913730 3.115215 33 H 6.209109 2.657632 5.893470 4.682453 2.125890 34 H 4.138972 4.753355 5.717078 0.972583 3.451022 35 H 2.844842 2.359735 6.090076 3.348653 4.011424 36 H 2.442387 7.132670 10.547890 6.047984 6.851357 37 H 4.410497 8.649195 11.383131 6.625294 7.511842 38 H 6.753079 10.704940 12.721986 8.011771 9.059042 39 H 7.106782 9.642770 9.787915 5.758871 7.680101 40 H 4.915148 7.283423 7.967250 3.582050 5.776775 41 H 6.501315 4.497515 2.583741 2.248332 3.931154 42 H 8.764801 4.498138 2.587584 5.970553 5.889488 43 H 7.269769 2.557575 4.499266 5.745220 5.020757 44 H 3.696845 2.323767 6.411105 3.345478 2.051449 45 H 3.624903 3.890347 6.706621 2.569303 2.057693 46 H 4.223822 4.805377 5.409686 2.567284 5.213662 47 H 3.538354 4.576959 6.401361 3.903287 5.931510 48 H 4.648422 3.724873 4.678755 3.271752 5.180286 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850051 6.687979 0.000000 9 N 9.806797 12.012140 7.606829 0.000000 10 C 1.318929 1.355934 6.151928 10.862759 0.000000 11 C 2.201379 1.318640 5.760523 11.720547 2.082932 12 C 2.440272 3.587302 3.289155 9.910155 3.467998 13 C 3.198420 4.419641 2.953940 9.960776 4.224070 14 C 4.643618 5.818286 2.463278 10.008216 5.715128 15 C 5.691118 6.889036 3.133107 10.287450 6.726766 16 C 4.971680 6.463439 1.301527 8.865654 6.189018 17 C 6.463256 8.097406 2.300812 7.744389 7.715794 18 C 5.740626 7.617312 1.376348 6.843749 7.044915 19 C 8.882222 11.095544 6.465073 1.159408 9.992585 20 C 6.220224 8.288886 2.455740 5.377792 7.515558 21 C 7.228572 9.254324 3.729591 4.819511 8.481778 22 C 7.971396 10.079566 4.867788 3.501338 9.180521 23 C 7.830514 10.036559 5.070830 2.586425 9.011433 24 C 6.910867 9.155623 4.228671 3.501590 8.108478 25 C 6.047257 8.245352 2.849240 4.820646 7.316192 26 C 3.621652 4.165734 4.410021 11.310547 4.258829 27 C 4.001081 4.543244 5.167539 11.524643 4.470210 28 C 4.963479 4.962368 6.510221 12.848999 5.124921 29 C 5.550913 5.068470 7.178685 13.908862 5.573325 30 C 5.280577 4.723192 6.658417 13.740170 5.399246 31 C 4.366823 4.258926 5.336343 12.503177 4.762320 32 H 2.094521 2.144691 6.882816 10.891485 1.077437 33 H 3.224369 2.146985 6.088949 12.467927 3.140519 34 H 3.497002 5.416927 1.961617 8.143546 4.744204 35 H 5.063490 5.866855 3.314896 10.914437 6.006017 36 H 7.350813 8.954495 3.340548 7.705669 8.581771 37 H 7.624275 9.511524 4.075870 5.620152 8.857433 38 H 8.840910 10.899189 5.825713 3.483120 10.017871 39 H 7.088724 9.347376 4.861809 3.484106 8.220992 40 H 5.505134 7.690788 2.492029 5.632028 6.768395 41 H 3.954678 4.918588 4.919572 10.749648 4.542482 42 H 6.462289 5.754306 8.247161 14.916726 6.339135 43 H 6.035836 5.192053 7.413524 14.629951 6.057756 44 H 3.283720 3.899771 3.763661 10.633853 4.107066 45 H 2.618281 4.195340 2.695617 8.930955 3.814374 46 H 5.622659 7.074593 2.924666 9.531969 6.711085 47 H 6.652014 7.841443 3.442844 10.486279 7.718282 48 H 5.880069 6.795565 4.132834 11.228180 6.761238 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439164 1.547847 0.000000 14 C 4.696057 2.528905 1.560222 0.000000 15 C 5.866768 3.896899 2.549975 1.529058 0.000000 16 C 5.365715 2.892101 2.503824 1.499645 2.477762 17 C 7.054254 4.644503 4.772264 3.903892 4.682956 18 C 6.703040 4.263514 4.238445 3.656525 4.326036 19 C 10.730355 8.836013 8.881284 8.881460 9.192126 20 C 7.544391 5.242685 5.249885 4.912729 5.438206 21 C 8.531243 6.309911 6.508887 6.131036 6.725169 22 C 9.485349 7.381089 7.567879 7.321315 7.829441 23 C 9.563955 7.548657 7.585125 7.508340 7.869322 24 C 8.698361 6.686863 6.541521 6.558262 6.809023 25 C 7.652571 5.486692 5.287326 5.200095 5.508827 26 C 3.289513 2.527679 1.516853 2.516186 3.004278 27 C 4.022408 3.635818 2.525820 3.555064 3.568024 28 C 4.602945 4.770995 3.793498 4.696200 4.572140 29 C 4.614748 5.106150 4.334252 5.072556 5.081151 30 C 3.982060 4.384029 3.832056 4.406774 4.702418 31 C 3.266272 3.081948 2.546910 3.134034 3.707946 32 H 3.123128 4.454047 5.119058 6.635894 7.563716 33 H 1.077244 2.824390 3.702186 4.709050 5.898024 34 H 4.704334 2.636349 1.919525 2.479704 3.009578 35 H 4.634529 2.753615 2.157486 1.089612 2.153875 36 H 7.918903 5.584715 5.822012 4.936899 5.688629 37 H 8.707430 6.489349 6.815446 6.306801 7.009187 38 H 10.311638 8.253840 8.534827 8.253659 8.805334 39 H 9.001788 7.131147 6.870168 7.025388 7.144801 40 H 7.110118 4.980026 4.552569 4.566417 4.737504 41 H 4.530852 3.894654 2.722372 3.780400 3.654375 42 H 5.438133 6.153152 5.413603 6.115846 6.037408 43 H 4.437518 5.042202 4.676269 5.095359 5.453645 44 H 2.639337 1.086296 2.183238 2.663896 4.134571 45 H 3.272496 1.087351 2.157227 2.846413 4.213053 46 H 6.183506 4.174979 2.772046 2.157853 1.088361 47 H 6.752564 4.686186 3.498521 2.163478 1.088354 48 H 5.818318 4.236232 2.805392 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715940 6.598199 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714137 3.015061 2.496367 3.708435 1.398893 22 C 5.964672 4.392389 3.763910 2.446757 2.417182 23 C 6.305755 5.195478 4.257333 1.427017 2.791368 24 C 5.521170 4.938339 3.753447 2.446555 2.417678 25 C 4.140534 3.761287 2.479084 3.709155 1.398279 26 C 3.835225 6.192016 5.722830 10.258404 6.734905 27 C 4.828150 7.187977 6.530394 10.534599 7.363237 28 C 6.071599 8.466955 7.874994 11.877493 8.739434 29 C 6.522905 8.911626 8.507898 12.899062 9.517993 30 C 5.829130 8.135025 7.910538 12.682444 9.047152 31 C 4.500065 6.781972 6.560211 11.426551 7.714736 32 H 7.059080 8.501051 7.732381 10.104213 8.038257 33 H 5.474207 7.182837 7.017736 11.440523 8.010864 34 H 2.470607 4.214452 3.203806 7.088412 3.803001 35 H 2.117625 4.259869 4.326763 9.774130 5.691204 36 H 3.478433 1.076107 2.207416 6.598728 2.934284 37 H 4.825376 2.718521 2.721964 4.570572 2.155799 38 H 6.851485 5.050290 4.634634 2.667511 3.396655 39 H 6.157527 5.876036 4.619403 2.667716 3.397220 40 H 3.756287 4.032604 2.677011 4.580307 2.144386 41 H 4.848020 7.102753 6.268855 9.801710 6.920722 42 H 7.580100 9.971387 9.579908 13.921389 10.586450 43 H 6.474546 8.684551 8.601584 13.555193 9.809011 44 H 3.044653 4.662583 4.599631 9.535505 5.744057 45 H 2.631687 3.929781 3.455141 7.854391 4.314496 46 H 2.745164 4.782455 4.140536 8.473155 5.014452 47 H 2.699101 4.526520 4.395806 9.382170 5.560856 48 H 3.427872 5.713627 5.374997 10.150581 6.475082 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421629 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015568 9.053938 8.999724 7.885246 6.674629 27 C 8.706753 9.619122 9.369613 8.139324 7.047015 28 C 10.083738 11.000609 10.733170 9.484540 8.413110 29 C 10.820436 11.834063 11.694415 10.505344 9.356619 30 C 10.279611 11.387093 11.407791 10.316693 9.085833 31 C 8.923613 10.050478 10.126588 9.085126 7.826128 32 H 8.965343 9.529011 9.243449 8.345548 7.704762 33 H 8.978266 10.028609 10.214831 9.380496 8.252740 34 H 5.149420 6.027776 5.844305 4.703567 3.518121 35 H 6.802451 8.064191 8.377854 7.511512 6.139678 36 H 2.909867 4.235156 5.267307 5.289008 4.294267 37 H 1.080595 2.125993 3.378670 3.863240 3.393426 38 H 2.140088 1.080150 2.152042 3.399719 3.862673 39 H 3.863039 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286574 9.087279 8.705632 7.418924 6.424043 42 H 11.895000 12.899967 12.734556 11.526078 10.397063 43 H 10.990446 12.148140 12.253611 11.212477 9.951781 44 H 6.707933 7.877697 8.206717 7.445633 6.197798 45 H 5.310371 6.355928 6.568155 5.796766 4.630986 46 H 6.362809 7.338526 7.212660 6.061717 4.842012 47 H 6.749252 7.894679 8.044693 7.085035 5.784461 48 H 7.780738 8.868362 8.852775 7.736736 6.467190 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390003 2.373277 2.711019 2.385951 1.380404 32 H 5.139029 5.138065 5.713492 6.260373 6.255914 33 H 3.393448 4.306834 4.736417 4.447866 3.557558 34 H 3.181755 3.591552 4.973208 5.854978 5.614919 35 H 2.709641 3.938198 4.876653 4.949766 4.038842 36 H 7.235001 8.256655 9.528899 9.938488 9.113454 37 H 8.326211 9.154282 10.513632 11.135709 10.472682 38 H 10.034541 10.646554 12.028948 12.830338 12.335228 39 H 8.101297 8.173120 9.470029 10.584976 10.536367 40 H 5.845860 6.097963 7.446169 8.444959 8.270385 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898798 4.197546 5.176108 5.236883 4.263341 45 H 3.443766 4.433339 5.668864 6.124764 5.451778 46 H 3.360043 3.611772 4.716669 5.485280 5.324357 47 H 3.995971 4.611112 5.522658 5.913014 5.448152 48 H 2.664147 3.038905 3.795323 4.214932 3.949903 31 32 33 34 35 31 C 0.000000 32 H 5.718157 0.000000 33 H 2.931714 4.152732 0.000000 34 H 4.416221 5.387795 5.245911 0.000000 35 H 2.804194 7.004721 4.399330 3.488919 0.000000 36 H 7.763601 9.348439 8.016971 5.250818 5.199752 37 H 9.098601 9.414062 9.050798 5.696949 6.828780 38 H 10.984068 10.350243 10.832982 7.057771 8.936617 39 H 9.377550 8.349935 9.752989 4.964090 8.038099 40 H 7.067435 7.169662 7.724805 2.691300 5.585027 41 H 3.358316 5.064826 5.006075 3.154309 4.414027 42 H 3.376734 6.944016 5.221628 6.904316 5.947109 43 H 2.129375 6.934678 3.784783 6.532454 4.530395 44 H 2.971872 5.153341 2.541459 3.533679 2.451238 45 H 4.131009 4.682111 3.705329 2.395315 3.255529 46 H 4.353271 7.438465 6.391716 2.553101 3.054028 47 H 4.500956 8.579766 6.691608 3.837541 2.508617 48 H 3.199580 7.595492 5.774707 3.652755 2.478191 36 37 38 39 40 36 H 0.000000 37 H 2.263695 0.000000 38 H 4.686246 2.449370 0.000000 39 H 6.303977 4.943485 4.291451 0.000000 40 H 4.768684 4.285772 4.942301 2.466036 0.000000 41 H 8.176007 8.844883 10.138409 7.348745 5.422996 42 H 10.993690 12.213715 13.901015 11.566999 9.466481 43 H 9.610218 11.098948 13.062594 11.485908 9.182581 44 H 5.522614 6.719344 8.685104 7.983278 5.777339 45 H 4.826422 5.502916 7.206484 6.318624 4.272373 46 H 5.800071 6.802255 8.358607 6.287286 3.970764 47 H 5.429689 6.936711 8.818380 7.499624 5.132932 48 H 6.718212 8.072453 9.857068 7.990514 5.625093 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657503 6.246348 4.715465 0.000000 45 H 4.478290 7.181648 6.118512 1.767101 0.000000 46 H 3.371588 6.436952 6.187935 4.651611 4.331815 47 H 4.720293 6.816462 6.074750 4.766780 4.906350 48 H 3.315856 5.104033 4.705317 4.427657 4.776918 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389121 0.0704132 0.0657428 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6404431919 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6005913527 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= -0.000011 0.000012 -0.000013 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1665. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 1709 1591. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1665. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 2680 2540. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000227 0.000005604 0.000002196 2 9 0.000002887 0.000004277 0.000001997 3 9 -0.000002726 -0.000002388 -0.000001264 4 8 -0.000001084 -0.000001319 -0.000000632 5 7 0.000004680 -0.000001146 0.000000047 6 7 0.000004676 -0.000003762 -0.000000857 7 7 0.000007215 -0.000003134 -0.000000214 8 7 -0.000001326 0.000001251 0.000000242 9 7 -0.000003583 -0.000007447 -0.000003256 10 6 0.000006216 -0.000004683 -0.000001068 11 6 0.000006462 -0.000000799 0.000000410 12 6 0.000003105 0.000000545 0.000000607 13 6 0.000000290 0.000000701 0.000000269 14 6 -0.000001131 0.000003159 0.000001108 15 6 -0.000004026 0.000003398 0.000000819 16 6 -0.000001087 0.000003241 0.000000979 17 6 -0.000000332 0.000004030 0.000001461 18 6 -0.000001177 0.000001663 0.000000704 19 6 -0.000003423 -0.000005739 -0.000002868 20 6 -0.000001614 -0.000000252 -0.000000265 21 6 -0.000000879 -0.000000065 -0.000000093 22 6 -0.000001262 -0.000001940 -0.000000961 23 6 -0.000002582 -0.000004028 -0.000001786 24 6 -0.000003435 -0.000004218 -0.000001867 25 6 -0.000002852 -0.000002363 -0.000001257 26 6 0.000000177 0.000000872 0.000000298 27 6 -0.000001296 -0.000000834 -0.000000446 28 6 -0.000001285 -0.000000783 -0.000000399 29 6 -0.000000078 0.000001062 0.000000364 30 6 0.000001336 0.000002755 0.000001244 31 6 0.000001457 0.000002594 0.000001218 32 1 0.000006552 -0.000006666 -0.000001760 33 1 0.000006846 0.000000856 0.000001215 34 1 -0.000001311 -0.000001166 -0.000000623 35 1 -0.000000100 0.000004730 0.000001817 36 1 0.000000140 0.000004805 0.000001856 37 1 0.000000146 0.000001545 0.000000605 38 1 -0.000000810 -0.000001711 -0.000000776 39 1 -0.000004438 -0.000005791 -0.000002792 40 1 -0.000003499 -0.000002498 -0.000001433 41 1 -0.000002290 -0.000002236 -0.000001150 42 1 -0.000000166 0.000001068 0.000000369 43 1 0.000002419 0.000004153 0.000001893 44 1 0.000004030 0.000002348 0.000001394 45 1 0.000003121 0.000000058 0.000000449 46 1 -0.000005015 0.000001750 0.000000057 47 1 -0.000004969 0.000005016 0.000001318 48 1 -0.000004209 0.000003487 0.000000829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007447 RMS 0.000002781 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 0.000000038 Search for a local minimum. Step number 53 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 53 DE= -4.68D-11 DEPred=-2.85D-11 R= 1.64D+00 Trust test= 1.64D+00 RLast= 9.96D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00140 0.00237 0.00315 0.00369 0.00693 Eigenvalues --- 0.00845 0.01141 0.01354 0.01687 0.01780 Eigenvalues --- 0.01832 0.01893 0.01952 0.02112 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02241 0.02241 Eigenvalues --- 0.02251 0.02257 0.02272 0.02280 0.02282 Eigenvalues --- 0.02298 0.02312 0.02316 0.02323 0.02563 Eigenvalues --- 0.02577 0.02671 0.03168 0.03850 0.04713 Eigenvalues --- 0.04838 0.04979 0.05393 0.05453 0.05608 Eigenvalues --- 0.05697 0.05967 0.06007 0.06561 0.06985 Eigenvalues --- 0.07569 0.08315 0.08499 0.09625 0.12762 Eigenvalues --- 0.15263 0.15568 0.15779 0.15897 0.15985 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16018 Eigenvalues --- 0.16039 0.16080 0.16157 0.16454 0.17079 Eigenvalues --- 0.19178 0.19472 0.20721 0.22058 0.22267 Eigenvalues --- 0.22827 0.22917 0.23108 0.23625 0.24031 Eigenvalues --- 0.24251 0.24638 0.24950 0.24996 0.25087 Eigenvalues --- 0.25194 0.25732 0.25850 0.26379 0.26420 Eigenvalues --- 0.29544 0.30050 0.30498 0.31416 0.32682 Eigenvalues --- 0.33739 0.34207 0.34820 0.34958 0.35008 Eigenvalues --- 0.35084 0.35168 0.35380 0.35846 0.35949 Eigenvalues --- 0.35983 0.35994 0.36032 0.36099 0.36191 Eigenvalues --- 0.36406 0.36490 0.36614 0.37132 0.38497 Eigenvalues --- 0.39172 0.40213 0.41431 0.42313 0.42923 Eigenvalues --- 0.43249 0.43885 0.46122 0.46360 0.46881 Eigenvalues --- 0.47233 0.47513 0.47641 0.47996 0.48362 Eigenvalues --- 0.48844 0.49448 0.50402 0.52283 0.52847 Eigenvalues --- 0.53523 0.53930 0.54567 0.55834 0.60180 Eigenvalues --- 0.63633 0.67395 1.28965 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-2.08171688D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.62920 0.37080 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001087 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 -0.00000 0.00000 -0.00000 -0.00000 3.27146 R2 3.23498 -0.00000 -0.00000 -0.00000 -0.00000 3.23498 R3 2.56207 -0.00000 -0.00000 0.00000 0.00000 2.56207 R4 2.53989 -0.00000 0.00000 -0.00000 0.00000 2.53989 R5 2.65512 -0.00000 -0.00000 -0.00000 -0.00000 2.65512 R6 1.83791 -0.00000 0.00000 -0.00000 -0.00000 1.83791 R7 2.54863 0.00000 -0.00000 0.00000 0.00000 2.54863 R8 2.53712 -0.00000 -0.00000 0.00000 0.00000 2.53712 R9 2.72579 0.00000 0.00000 0.00000 0.00000 2.72579 R10 2.49241 0.00000 0.00000 0.00000 0.00000 2.49241 R11 2.56234 0.00000 -0.00000 -0.00000 -0.00000 2.56234 R12 2.49187 -0.00000 0.00000 -0.00000 -0.00000 2.49187 R13 2.45953 0.00000 -0.00000 0.00000 0.00000 2.45953 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19096 0.00000 0.00000 -0.00000 0.00000 2.19096 R16 2.03606 0.00000 0.00000 -0.00000 0.00000 2.03606 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92501 0.00000 0.00000 -0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05480 0.00000 -0.00000 0.00000 0.00000 2.05480 R21 2.94839 0.00000 -0.00000 0.00000 -0.00000 2.94839 R22 2.86644 -0.00000 -0.00000 0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 -0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05907 -0.00000 0.00000 -0.00000 -0.00000 2.05907 R26 2.05670 0.00000 -0.00000 0.00000 -0.00000 2.05670 R27 2.05669 0.00000 0.00000 -0.00000 0.00000 2.05669 R28 2.05700 -0.00000 -0.00000 0.00000 0.00000 2.05700 R29 2.58397 -0.00000 0.00000 0.00000 0.00000 2.58397 R30 2.03355 -0.00000 -0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69667 -0.00000 -0.00000 -0.00000 -0.00000 2.69667 R33 2.64352 -0.00000 0.00000 -0.00000 0.00000 2.64352 R34 2.64236 0.00000 -0.00000 0.00000 0.00000 2.64236 R35 2.60987 -0.00000 -0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 0.00000 -0.00000 0.00000 -0.00000 2.04203 R37 2.64321 -0.00000 -0.00000 -0.00000 -0.00000 2.64321 R38 2.04119 -0.00000 -0.00000 0.00000 -0.00000 2.04119 R39 2.64087 -0.00000 -0.00000 -0.00000 -0.00000 2.64087 R40 2.61221 0.00000 0.00000 -0.00000 0.00000 2.61221 R41 2.04143 -0.00000 -0.00000 0.00000 -0.00000 2.04143 R42 2.04024 0.00000 -0.00000 0.00000 0.00000 2.04024 R43 2.62874 -0.00000 -0.00000 -0.00000 -0.00000 2.62874 R44 2.62672 -0.00000 -0.00000 0.00000 -0.00000 2.62672 R45 2.61242 -0.00000 -0.00000 0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 -0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 0.00000 0.00000 -0.00000 0.00000 2.60859 R51 2.04058 0.00000 -0.00000 0.00000 0.00000 2.04058 A1 1.56208 0.00000 -0.00000 0.00000 0.00000 1.56208 A2 1.85433 0.00000 -0.00000 -0.00000 -0.00000 1.85433 A3 1.91575 0.00000 0.00000 -0.00000 0.00000 1.91575 A4 2.12737 -0.00000 0.00000 -0.00000 -0.00000 2.12737 A5 2.23743 0.00000 -0.00000 0.00000 -0.00000 2.23743 A6 1.78478 -0.00000 0.00000 -0.00000 -0.00000 1.78478 A7 1.78531 0.00000 -0.00000 0.00000 0.00000 1.78531 A8 1.95806 -0.00000 0.00000 -0.00000 0.00000 1.95806 A9 2.01154 -0.00000 0.00000 -0.00000 -0.00000 2.01154 A10 2.12122 0.00000 0.00000 0.00000 0.00000 2.12122 A11 2.15040 0.00000 -0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 -0.00000 -0.00000 -0.00000 -0.00000 1.92736 A13 2.13894 -0.00000 0.00000 -0.00000 0.00000 2.13895 A14 2.21680 0.00000 -0.00000 0.00000 -0.00000 2.21680 A15 1.97138 -0.00000 0.00000 0.00000 0.00000 1.97138 A16 1.87805 -0.00000 -0.00000 0.00000 -0.00000 1.87805 A17 1.88557 0.00000 0.00000 -0.00000 0.00000 1.88557 A18 1.93271 0.00000 -0.00000 0.00000 -0.00000 1.93271 A19 1.89600 -0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89845 -0.00000 -0.00000 0.00000 -0.00000 1.89845 A21 1.91363 -0.00000 0.00000 -0.00000 0.00000 1.91363 A22 1.92781 -0.00000 -0.00000 -0.00000 -0.00000 1.92781 A23 1.86737 0.00000 0.00000 0.00000 0.00000 1.86737 A24 1.90082 0.00000 0.00000 -0.00000 0.00000 1.90082 A25 1.93953 0.00000 -0.00000 0.00000 -0.00000 1.93953 A26 1.91474 -0.00000 0.00000 0.00000 0.00000 1.91474 A27 1.94185 -0.00000 -0.00000 -0.00000 -0.00000 1.94185 A28 1.91654 0.00000 0.00000 0.00000 0.00000 1.91655 A29 1.87956 0.00000 0.00000 -0.00000 0.00000 1.87956 A30 1.91611 0.00000 0.00000 -0.00000 -0.00000 1.91611 A31 1.91165 0.00000 -0.00000 0.00000 -0.00000 1.91165 A32 1.89729 -0.00000 -0.00000 -0.00000 -0.00000 1.89729 A33 1.91840 0.00000 0.00000 0.00000 0.00000 1.91840 A34 1.92619 0.00000 0.00000 0.00000 0.00000 1.92619 A35 1.92875 0.00000 -0.00000 0.00000 -0.00000 1.92875 A36 1.89860 -0.00000 0.00000 -0.00000 -0.00000 1.89860 A37 1.89715 -0.00000 0.00000 -0.00000 -0.00000 1.89715 A38 1.89412 -0.00000 -0.00000 0.00000 -0.00000 1.89412 A39 1.98586 -0.00000 -0.00000 -0.00000 -0.00000 1.98586 A40 2.15092 -0.00000 -0.00000 0.00000 -0.00000 2.15091 A41 2.14637 0.00000 0.00000 -0.00000 0.00000 2.14637 A42 1.92942 0.00000 0.00000 -0.00000 0.00000 1.92942 A43 2.10526 0.00000 -0.00000 0.00000 -0.00000 2.10526 A44 2.24839 -0.00000 0.00000 -0.00000 -0.00000 2.24839 A45 1.98930 -0.00000 -0.00000 0.00000 -0.00000 1.98930 A46 2.08563 0.00000 0.00000 -0.00000 0.00000 2.08563 A47 2.20822 0.00000 -0.00000 -0.00000 -0.00000 2.20822 A48 2.11560 -0.00000 -0.00000 -0.00000 -0.00000 2.11560 A49 2.09200 0.00000 0.00000 0.00000 0.00000 2.09200 A50 2.07558 -0.00000 -0.00000 0.00000 -0.00000 2.07558 A51 2.10834 -0.00000 0.00000 -0.00000 0.00000 2.10834 A52 2.09869 -0.00000 0.00000 -0.00000 0.00000 2.09869 A53 2.07607 0.00000 -0.00000 0.00000 -0.00000 2.07607 A54 2.08995 0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 -3.14157 D117 -0.00453 -0.00000 -0.00000 0.00000 0.00000 -0.00453 D118 3.13423 -0.00000 0.00000 -0.00000 -0.00000 3.13423 D119 3.14144 -0.00000 -0.00000 0.00000 0.00000 3.14144 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12265 -0.00000 0.00000 -0.00000 0.00000 3.12265 D122 0.00187 0.00000 -0.00000 0.00000 -0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 -0.00000 0.00000 -0.01617 D124 -3.13695 0.00000 -0.00000 0.00000 0.00000 -3.13695 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-7.419119D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902575 8.103128 6.706884 2 9 0 -1.698124 11.030784 3.033334 3 9 0 2.321035 9.169915 -0.074348 4 8 0 1.177341 8.315325 4.492176 5 7 0 1.079687 11.286605 4.980814 6 7 0 2.365415 11.070289 5.325836 7 7 0 2.158769 13.024913 4.211948 8 7 0 -0.480472 7.326292 6.511771 9 7 0 3.576960 4.014995 12.028692 10 6 0 2.968362 12.140003 4.844444 11 6 0 0.977439 12.448236 4.315462 12 6 0 0.046929 10.313770 5.240817 13 6 0 0.063494 9.133600 4.239440 14 6 0 -1.258093 8.319205 4.395839 15 6 0 -1.262419 7.089523 3.487059 16 6 0 -1.427850 7.895331 5.824282 17 6 0 -2.170525 7.374840 8.072252 18 6 0 -0.877190 7.027847 7.795469 19 6 0 2.820681 4.525157 11.313147 20 6 0 0.069109 6.385339 8.712505 21 6 0 -0.209315 6.270886 10.078625 22 6 0 0.686404 5.659977 10.934119 23 6 0 1.889787 5.153224 10.432610 24 6 0 2.181303 5.264758 9.070422 25 6 0 1.275660 5.875408 8.223233 26 6 0 0.192689 9.629687 2.811837 27 6 0 1.221286 9.171726 1.994929 28 6 0 1.317600 9.628087 0.693552 29 6 0 0.423880 10.533483 0.153343 30 6 0 -0.604496 11.000373 0.960172 31 6 0 -0.698079 10.542396 2.259023 32 1 0 4.029032 12.289366 4.960805 33 1 0 0.037748 12.824094 3.946455 34 1 0 0.992101 7.854231 5.328236 35 1 0 -2.085124 8.974999 4.125269 36 1 0 -2.727364 7.232187 8.981970 37 1 0 -1.127472 6.672785 10.482544 38 1 0 0.464571 5.578167 11.988074 39 1 0 3.110574 4.872136 8.684026 40 1 0 1.494822 5.956533 7.169179 41 1 0 1.937699 8.464913 2.381612 42 1 0 0.534342 10.864949 -0.868185 43 1 0 -1.329091 11.713559 0.596363 44 1 0 -0.907541 10.831494 5.209377 45 1 0 0.199119 9.920975 6.243256 46 1 0 -0.411953 6.452173 3.721624 47 1 0 -2.177913 6.517999 3.627578 48 1 0 -1.197599 7.387352 2.442086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849418 0.000000 3 F 8.626080 5.410560 0.000000 4 O 4.647115 4.215477 4.784507 0.000000 5 N 5.382588 3.402111 5.619252 3.012775 0.000000 6 N 6.201859 4.665777 5.724979 3.113894 1.348677 7 N 7.487715 4.499033 5.767120 4.818916 2.185701 8 N 2.551103 5.225463 7.390829 2.793796 4.523495 9 N 9.328389 12.568384 13.214921 9.002781 10.430017 10 C 7.364303 5.127044 5.782298 4.237926 2.077012 11 C 6.297092 3.288108 5.641194 4.141515 1.342585 12 C 3.966846 2.903842 5.893296 2.414970 1.442428 13 C 3.993459 2.856098 4.868940 1.405029 2.493534 14 C 2.844634 3.066384 5.789338 2.437342 3.822679 15 C 3.752970 3.991146 5.463770 2.909515 5.033116 16 C 1.731180 4.206365 7.104402 2.955997 4.301153 17 C 1.711879 6.243380 9.474360 4.990958 5.951703 18 C 2.538391 6.274980 8.760771 4.097614 5.467053 19 C 8.171609 11.458538 12.308471 7.974433 9.425851 20 C 3.975452 7.546937 9.488615 4.771184 6.242531 21 C 4.688219 8.631878 10.857711 6.108269 7.266818 22 C 6.059643 9.846520 11.669534 6.985021 8.200942 23 C 6.749051 10.107824 11.256818 6.767216 8.246011 24 C 6.283985 9.205620 9.944676 5.592336 7.362139 25 C 4.971891 7.896604 8.988684 4.459109 6.311319 26 C 5.204079 2.363748 3.615427 2.349602 2.869949 27 C 6.352217 3.613493 2.343365 2.640379 3.661731 28 C 7.503036 4.066538 1.344051 4.021513 4.603032 29 C 7.740855 3.611725 2.347415 4.930862 4.929681 30 C 6.833733 2.344130 3.602713 4.781159 4.368520 31 C 5.531121 1.355791 4.055043 3.669335 3.335033 32 H 8.283753 6.172478 6.164495 4.913732 3.115215 33 H 6.209106 2.657631 5.893494 4.682465 2.125890 34 H 4.138976 4.753354 5.717080 0.972583 3.451024 35 H 2.844842 2.359734 6.090075 3.348652 4.011422 36 H 2.442387 7.132668 10.547892 6.047988 6.851364 37 H 4.410496 8.649193 11.383138 6.625301 7.511852 38 H 6.753078 10.704936 12.721994 8.011776 9.059046 39 H 7.106783 9.642762 9.787921 5.758866 7.680084 40 H 4.915149 7.283415 7.967253 3.582043 5.776759 41 H 6.501317 4.497515 2.583741 2.248333 3.931155 42 H 8.764800 4.498138 2.587584 5.970553 5.889481 43 H 7.269768 2.557575 4.499266 5.745220 5.020748 44 H 3.696847 2.323769 6.411107 3.345478 2.051449 45 H 3.624917 3.890348 6.706619 2.569301 2.057694 46 H 4.223817 4.805379 5.409690 2.567283 5.213664 47 H 3.538347 4.576960 6.401363 3.903286 5.931510 48 H 4.648418 3.724876 4.678755 3.271749 5.180285 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850054 6.687979 0.000000 9 N 9.806798 12.012135 7.606829 0.000000 10 C 1.318929 1.355934 6.151931 10.862761 0.000000 11 C 2.201379 1.318640 5.760520 11.720537 2.082932 12 C 2.440272 3.587302 3.289149 9.910143 3.467998 13 C 3.198415 4.419643 2.953938 9.960773 4.224068 14 C 4.643616 5.818286 2.463279 10.008217 5.715126 15 C 5.691113 6.889037 3.133111 10.287459 6.726764 16 C 4.971686 6.463440 1.301527 8.865655 6.189022 17 C 6.463273 8.097411 2.300812 7.744388 7.715808 18 C 5.740636 7.617314 1.376348 6.843749 7.044924 19 C 8.882224 11.095540 6.465074 1.159408 9.992588 20 C 6.220233 8.288886 2.455741 5.377792 7.515565 21 C 7.228589 9.254329 3.729591 4.819511 8.481794 22 C 7.971411 10.079570 4.867788 3.501338 9.180535 23 C 7.830518 10.036557 5.070831 2.586425 9.011437 24 C 6.910861 9.155615 4.228671 3.501590 8.108474 25 C 6.047253 8.245345 2.849240 4.820646 7.316189 26 C 3.621638 4.165733 4.410021 11.310547 4.258819 27 C 4.001064 4.543247 5.167540 11.524647 4.470199 28 C 4.963459 4.962369 6.510223 12.849004 5.124905 29 C 5.550892 5.068464 7.178686 13.908864 5.573304 30 C 5.280557 4.723181 6.658416 13.740168 5.399226 31 C 4.366808 4.258918 5.336341 12.503173 4.762304 32 H 2.094521 2.144691 6.882821 10.891493 1.077437 33 H 3.224369 2.146985 6.088943 12.467911 3.140519 34 H 3.497003 5.416933 1.961619 8.143546 4.744208 35 H 5.063487 5.866851 3.314896 10.914436 6.006012 36 H 7.350833 8.954501 3.340548 7.705669 8.581788 37 H 7.624299 9.511535 4.075870 5.620151 8.857455 38 H 8.840929 10.899196 5.825714 3.483119 10.017890 39 H 7.088710 9.347363 4.861809 3.484106 8.220980 40 H 5.505119 7.690775 2.492030 5.632028 6.768383 41 H 3.954665 4.918596 4.919575 10.749655 4.542476 42 H 6.462267 5.754298 8.247163 14.916730 6.339112 43 H 6.035817 5.192039 7.413523 14.629947 6.057734 44 H 3.283721 3.899770 3.763650 10.633836 4.107066 45 H 2.618285 4.195339 2.695612 8.930939 3.814377 46 H 5.622657 7.074598 2.924671 9.531979 6.711086 47 H 6.652011 7.841443 3.442849 10.486291 7.718280 48 H 5.880060 6.795565 4.132837 11.228188 6.761231 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439169 1.547847 0.000000 14 C 4.696058 2.528905 1.560222 0.000000 15 C 5.866772 3.896899 2.549975 1.529058 0.000000 16 C 5.365714 2.892101 2.503824 1.499645 2.477762 17 C 7.054254 4.644506 4.772266 3.903892 4.682955 18 C 6.703037 4.263512 4.238446 3.656525 4.326038 19 C 10.730345 8.836002 8.881281 8.881461 9.192134 20 C 7.544386 5.242679 5.249884 4.912730 5.438211 21 C 8.531242 6.309910 6.508889 6.131036 6.725172 22 C 9.485346 7.381084 7.567879 7.321316 7.829446 23 C 9.563946 7.548647 7.585123 7.508341 7.869329 24 C 8.698349 6.686849 6.541516 6.558263 6.809033 25 C 7.652560 5.486679 5.287322 5.200096 5.508836 26 C 3.289519 2.527678 1.516853 2.516186 3.004279 27 C 4.022418 3.635817 2.525820 3.555064 3.568025 28 C 4.602954 4.770994 3.793498 4.696200 4.572142 29 C 4.614752 5.106149 4.334252 5.072556 5.081154 30 C 3.982059 4.384028 3.832056 4.406774 4.702421 31 C 3.266271 3.081947 2.546910 3.134034 3.707948 32 H 3.123128 4.454047 5.119054 6.635892 7.563712 33 H 1.077243 2.824391 3.702194 4.709052 5.898031 34 H 4.704339 2.636347 1.919524 2.479705 3.009579 35 H 4.634527 2.753616 2.157486 1.089612 2.153875 36 H 7.918903 5.584719 5.822014 4.936899 5.688627 37 H 8.707433 6.489352 6.815450 6.306802 7.009187 38 H 10.311637 8.253838 8.534828 8.253660 8.805337 39 H 9.001773 7.131129 6.870162 7.025389 7.144812 40 H 7.110104 4.980008 4.552562 4.566418 4.737515 41 H 4.530864 3.894654 2.722372 3.780400 3.654376 42 H 5.438136 6.153151 5.413603 6.115846 6.037411 43 H 4.437513 5.042201 4.676269 5.095360 5.453647 44 H 2.639334 1.086296 2.183238 2.663894 4.134570 45 H 3.272494 1.087351 2.157227 2.846416 4.213055 46 H 6.183512 4.174980 2.772046 2.157853 1.088361 47 H 6.752565 4.686186 3.498521 2.163478 1.088354 48 H 5.818322 4.236233 2.805391 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715940 6.598199 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714137 3.015060 2.496367 3.708435 1.398893 22 C 5.964672 4.392389 3.763910 2.446757 2.417182 23 C 6.305756 5.195478 4.257333 1.427017 2.791368 24 C 5.521170 4.938339 3.753447 2.446555 2.417678 25 C 4.140535 3.761287 2.479085 3.709155 1.398279 26 C 3.835225 6.192017 5.722831 10.258403 6.734905 27 C 4.828151 7.187979 6.530396 10.534603 7.363240 28 C 6.071600 8.466957 7.874997 11.877497 8.739437 29 C 6.522905 8.911626 8.507899 12.899064 9.517994 30 C 5.829130 8.135024 7.910538 12.682443 9.047152 31 C 4.500064 6.781971 6.560210 11.426547 7.714734 32 H 7.059086 8.501069 7.732394 10.104222 8.038270 33 H 5.474204 7.182830 7.017727 11.440508 8.010854 34 H 2.470609 4.214457 3.203810 7.088413 3.803004 35 H 2.117625 4.259868 4.326762 9.774129 5.691203 36 H 3.478433 1.076107 2.207416 6.598727 2.934284 37 H 4.825376 2.718519 2.721964 4.570571 2.155799 38 H 6.851485 5.050290 4.634634 2.667511 3.396655 39 H 6.157527 5.876036 4.619403 2.667716 3.397220 40 H 3.756288 4.032605 2.677012 4.580307 2.144386 41 H 4.848021 7.102756 6.268859 9.801716 6.920727 42 H 7.580101 9.971388 9.579909 13.921392 10.586452 43 H 6.474546 8.684550 8.601583 13.555190 9.809008 44 H 3.044648 4.662579 4.599622 9.535488 5.744044 45 H 2.631691 3.929789 3.455140 7.854377 4.314489 46 H 2.745163 4.782453 4.140538 8.473165 5.014457 47 H 2.699101 4.526517 4.395809 9.382181 5.560862 48 H 3.427872 5.713625 5.374999 10.150589 6.475086 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421629 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015569 9.053939 8.999724 7.885244 6.674627 27 C 8.706758 9.619127 9.369616 8.139326 7.047017 28 C 10.083743 11.000614 10.733175 9.484544 8.413113 29 C 10.820438 11.834065 11.694417 10.505346 9.356619 30 C 10.279611 11.387092 11.407790 10.316691 9.085831 31 C 8.923612 10.050477 10.126585 9.085122 7.826124 32 H 8.965365 9.529032 9.243459 8.345548 7.704762 33 H 8.978256 10.028598 10.214817 9.380481 8.252726 34 H 5.149425 6.027780 5.844306 4.703565 3.518119 35 H 6.802450 8.064191 8.377853 7.511512 6.139678 36 H 2.909866 4.235155 5.267307 5.289008 4.294268 37 H 1.080595 2.125993 3.378670 3.863240 3.393426 38 H 2.140088 1.080150 2.152042 3.399719 3.862673 39 H 3.863039 3.400031 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286581 9.087286 8.705638 7.418929 6.424046 42 H 11.895002 12.899970 12.734559 11.526080 10.397065 43 H 10.990445 12.148138 12.253608 11.212473 9.951778 44 H 6.707924 7.877685 8.206702 7.445614 6.197781 45 H 5.310370 6.355922 6.568142 5.796747 4.630968 46 H 6.362812 7.338531 7.212669 6.061729 4.842023 47 H 6.749255 7.894685 8.044703 7.085049 5.784474 48 H 7.780741 8.868366 8.852782 7.736744 6.467198 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390003 2.373277 2.711019 2.385951 1.380404 32 H 5.139016 5.138048 5.713468 6.260346 6.255889 33 H 3.393464 4.306855 4.736439 4.447886 3.557573 34 H 3.181755 3.591553 4.973209 5.854979 5.614919 35 H 2.709640 3.938197 4.876652 4.949765 4.038841 36 H 7.235002 8.256658 9.528901 9.938489 9.113454 37 H 8.326214 9.154288 10.513637 11.135712 10.472683 38 H 10.034543 10.646560 12.028954 12.830342 12.335228 39 H 8.101293 8.173121 9.470032 10.584977 10.536364 40 H 5.845856 6.097963 7.446170 8.444959 8.270382 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140641 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898800 4.197548 5.176110 5.236885 4.263344 45 H 3.443766 4.433337 5.668862 6.124763 5.451777 46 H 3.360045 3.611775 4.716673 5.485284 5.324361 47 H 3.995972 4.611113 5.522659 5.913015 5.448153 48 H 2.664148 3.038905 3.795324 4.214935 3.949906 31 32 33 34 35 31 C 0.000000 32 H 5.718139 0.000000 33 H 2.931725 4.152732 0.000000 34 H 4.416220 5.387800 5.245917 0.000000 35 H 2.804193 7.004716 4.399328 3.488920 0.000000 36 H 7.763601 9.348461 8.016962 5.250822 5.199751 37 H 9.098602 9.414092 9.050790 5.696956 6.828780 38 H 10.984068 10.350270 10.832971 7.057776 8.936616 39 H 9.377545 8.349925 9.752973 4.964086 8.038099 40 H 7.067430 7.169652 7.724791 2.691292 5.585028 41 H 3.358316 5.064814 5.006096 3.154311 4.414027 42 H 3.376734 6.943986 5.221648 6.904317 5.947108 43 H 2.129375 6.934651 3.784792 6.532454 4.530394 44 H 2.971875 5.153341 2.541455 3.533676 2.451238 45 H 4.131009 4.682114 3.705325 2.395311 3.255534 46 H 4.353274 7.438464 6.391726 2.553103 3.054028 47 H 4.500958 8.579763 6.691612 3.837543 2.508617 48 H 3.199583 7.595482 5.774718 3.652755 2.478191 36 37 38 39 40 36 H 0.000000 37 H 2.263693 0.000000 38 H 4.686245 2.449369 0.000000 39 H 6.303978 4.943485 4.291451 0.000000 40 H 4.768686 4.285772 4.942300 2.466036 0.000000 41 H 8.176011 8.844891 10.138418 7.348748 5.422997 42 H 10.993691 12.213718 13.901019 11.567001 9.466482 43 H 9.610217 11.098947 13.062593 11.485904 9.182577 44 H 5.522611 6.719340 8.685095 7.983257 5.777319 45 H 4.826432 5.502922 7.206482 6.318600 4.272350 46 H 5.800068 6.802255 8.358611 6.287300 3.970778 47 H 5.429685 6.936710 8.818384 7.499641 5.132948 48 H 6.718210 8.072453 9.857071 7.990525 5.625103 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657504 6.246351 4.715468 0.000000 45 H 4.478288 7.181646 6.118511 1.767101 0.000000 46 H 3.371590 6.436957 6.187939 4.651610 4.331815 47 H 4.720293 6.816464 6.074752 4.766778 4.906352 48 H 3.315854 5.104036 4.705321 4.427657 4.776919 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389122 0.0704132 0.0657428 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6405940575 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6007422143 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= 0.000006 -0.000004 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 3306. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1363 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1839. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3007 1519. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000061 0.000005675 0.000002174 2 9 0.000002884 0.000004258 0.000002000 3 9 -0.000002708 -0.000002397 -0.000001257 4 8 -0.000001060 -0.000001336 -0.000000655 5 7 0.000004680 -0.000001368 0.000000157 6 7 0.000004439 -0.000003613 -0.000000858 7 7 0.000007493 -0.000002994 -0.000000307 8 7 -0.000001516 0.000001240 0.000000331 9 7 -0.000003635 -0.000007433 -0.000003314 10 6 0.000006232 -0.000004670 -0.000001038 11 6 0.000006365 -0.000001052 0.000000453 12 6 0.000003171 0.000000637 0.000000618 13 6 0.000000218 0.000000851 0.000000343 14 6 -0.000001118 0.000003160 0.000001056 15 6 -0.000004029 0.000003355 0.000000781 16 6 -0.000000813 0.000003130 0.000001178 17 6 -0.000000215 0.000004005 0.000001536 18 6 -0.000001034 0.000001710 0.000000414 19 6 -0.000003092 -0.000005943 -0.000002551 20 6 -0.000001638 -0.000000241 -0.000000332 21 6 -0.000000866 -0.000000032 -0.000000131 22 6 -0.000001465 -0.000001843 -0.000000842 23 6 -0.000002722 -0.000003949 -0.000001879 24 6 -0.000003424 -0.000004190 -0.000002161 25 6 -0.000002941 -0.000002340 -0.000001274 26 6 0.000000115 0.000000850 0.000000370 27 6 -0.000001284 -0.000000830 -0.000000455 28 6 -0.000001354 -0.000000688 -0.000000494 29 6 -0.000000067 0.000001023 0.000000411 30 6 0.000001361 0.000002723 0.000001248 31 6 0.000001507 0.000002578 0.000001165 32 1 0.000006553 -0.000006655 -0.000001750 33 1 0.000006793 0.000000906 0.000001155 34 1 -0.000001320 -0.000001186 -0.000000615 35 1 -0.000000106 0.000004727 0.000001809 36 1 0.000000102 0.000004813 0.000001880 37 1 0.000000158 0.000001555 0.000000617 38 1 -0.000000781 -0.000001707 -0.000000754 39 1 -0.000004411 -0.000005838 -0.000002780 40 1 -0.000003508 -0.000002527 -0.000001376 41 1 -0.000002261 -0.000002256 -0.000001134 42 1 -0.000000171 0.000001057 0.000000394 43 1 0.000002414 0.000004147 0.000001887 44 1 0.000004095 0.000002330 0.000001411 45 1 0.000003102 0.000000084 0.000000363 46 1 -0.000005028 0.000001763 0.000000059 47 1 -0.000004965 0.000005023 0.000001319 48 1 -0.000004211 0.000003485 0.000000829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007493 RMS 0.000002782 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 0.000000035 Search for a local minimum. Step number 54 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 54 DE= 2.18D-11 DEPred=-7.42D-12 R=-2.94D+00 Trust test=-2.94D+00 RLast= 3.83D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00198 0.00233 0.00290 0.00355 0.00687 Eigenvalues --- 0.00847 0.01134 0.01352 0.01687 0.01773 Eigenvalues --- 0.01828 0.01887 0.01951 0.02111 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02239 0.02241 Eigenvalues --- 0.02251 0.02257 0.02272 0.02279 0.02282 Eigenvalues --- 0.02298 0.02312 0.02316 0.02324 0.02548 Eigenvalues --- 0.02577 0.02658 0.03168 0.03819 0.04710 Eigenvalues --- 0.04835 0.04970 0.05390 0.05447 0.05606 Eigenvalues --- 0.05697 0.05951 0.05982 0.06550 0.06901 Eigenvalues --- 0.07556 0.08265 0.08472 0.09618 0.12743 Eigenvalues --- 0.15199 0.15507 0.15761 0.15898 0.15984 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16016 Eigenvalues --- 0.16035 0.16079 0.16157 0.16428 0.17081 Eigenvalues --- 0.19163 0.19469 0.20745 0.22058 0.22269 Eigenvalues --- 0.22779 0.22906 0.23099 0.23623 0.24035 Eigenvalues --- 0.24249 0.24639 0.24949 0.24995 0.25076 Eigenvalues --- 0.25199 0.25735 0.25833 0.26294 0.26409 Eigenvalues --- 0.29481 0.30054 0.30491 0.31378 0.32644 Eigenvalues --- 0.33723 0.34229 0.34812 0.34954 0.35002 Eigenvalues --- 0.35076 0.35147 0.35377 0.35843 0.35949 Eigenvalues --- 0.35983 0.35995 0.36034 0.36091 0.36181 Eigenvalues --- 0.36404 0.36490 0.36605 0.37142 0.38510 Eigenvalues --- 0.39175 0.40189 0.41471 0.42311 0.42910 Eigenvalues --- 0.43221 0.43872 0.46109 0.46346 0.46859 Eigenvalues --- 0.47198 0.47456 0.47631 0.47989 0.48341 Eigenvalues --- 0.48843 0.49411 0.50419 0.52252 0.52772 Eigenvalues --- 0.53464 0.53932 0.54577 0.55836 0.60176 Eigenvalues --- 0.63644 0.67515 1.28953 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-2.29944666D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97817823D-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 3.27146 0.00000 0.00000 -0.00000 -0.00000 3.27146 R2 3.23498 0.00000 0.00000 0.00000 0.00000 3.23498 R3 2.56207 -0.00000 0.00000 0.00000 0.00000 2.56207 R4 2.53989 0.00000 0.00000 -0.00000 -0.00000 2.53989 R5 2.65512 0.00000 0.00000 -0.00000 -0.00000 2.65512 R6 1.83791 0.00000 0.00000 0.00000 0.00000 1.83791 R7 2.54863 -0.00000 0.00000 -0.00000 -0.00000 2.54863 R8 2.53712 -0.00000 0.00000 0.00000 0.00000 2.53712 R9 2.72579 -0.00000 0.00000 -0.00000 -0.00000 2.72579 R10 2.49241 0.00000 0.00000 -0.00000 -0.00000 2.49241 R11 2.56234 -0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49187 0.00000 0.00000 -0.00000 -0.00000 2.49187 R13 2.45953 -0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19096 -0.00000 0.00000 -0.00000 -0.00000 2.19096 R16 2.03606 0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92501 0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05480 -0.00000 0.00000 -0.00000 -0.00000 2.05480 R21 2.94839 -0.00000 0.00000 0.00000 0.00000 2.94839 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 -0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05907 -0.00000 0.00000 -0.00000 -0.00000 2.05907 R26 2.05670 -0.00000 0.00000 -0.00000 -0.00000 2.05670 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58397 0.00000 0.00000 -0.00000 -0.00000 2.58397 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69667 0.00000 0.00000 0.00000 0.00000 2.69667 R33 2.64352 0.00000 0.00000 -0.00000 -0.00000 2.64352 R34 2.64236 -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 0.000195 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.564123D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902562 8.103159 6.706897 2 9 0 -1.698142 11.030768 3.033311 3 9 0 2.321056 9.169919 -0.074332 4 8 0 1.177344 8.315350 4.492191 5 7 0 1.079666 11.286621 4.980822 6 7 0 2.365383 11.070321 5.325894 7 7 0 2.158764 13.024917 4.211951 8 7 0 -0.480471 7.326288 6.511769 9 7 0 3.576955 4.014947 12.028664 10 6 0 2.968341 12.140028 4.844497 11 6 0 0.977434 12.448236 4.315438 12 6 0 0.046905 10.313786 5.240812 13 6 0 0.063489 9.133611 4.239442 14 6 0 -1.258091 8.319203 4.395838 15 6 0 -1.262398 7.089516 3.487065 16 6 0 -1.427847 7.895336 5.824283 17 6 0 -2.170510 7.374871 8.072264 18 6 0 -0.877182 7.027858 7.795471 19 6 0 2.820679 4.525121 11.313125 20 6 0 0.069114 6.385341 8.712503 21 6 0 -0.209284 6.270927 10.078630 22 6 0 0.686432 5.660006 10.934119 23 6 0 1.889787 5.153201 10.432594 24 6 0 2.181278 5.264695 9.070397 25 6 0 1.275638 5.875358 8.223216 26 6 0 0.192687 9.629690 2.811837 27 6 0 1.221294 9.171734 1.994938 28 6 0 1.317611 9.628086 0.693558 29 6 0 0.423884 10.533468 0.153337 30 6 0 -0.604502 11.000352 0.960156 31 6 0 -0.698088 10.542383 2.259010 32 1 0 4.029005 12.289400 4.960892 33 1 0 0.037754 12.824079 3.946390 34 1 0 0.992101 7.854251 5.328247 35 1 0 -2.085127 8.974987 4.125262 36 1 0 -2.727344 7.232229 8.981987 37 1 0 -1.127419 6.672868 10.482560 38 1 0 0.464620 5.578228 11.988081 39 1 0 3.110527 4.872032 8.683990 40 1 0 1.494779 5.956454 7.169154 41 1 0 1.937713 8.464933 2.381631 42 1 0 0.534348 10.864926 -0.868193 43 1 0 -1.329103 11.713526 0.596337 44 1 0 -0.907566 10.831508 5.209355 45 1 0 0.199081 9.920997 6.243255 46 1 0 -0.411928 6.452175 3.721639 47 1 0 -2.177887 6.517983 3.627582 48 1 0 -1.197575 7.387340 2.442091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849407 0.000000 3 F 8.626078 5.410560 0.000000 4 O 4.647105 4.215477 4.784506 0.000000 5 N 5.382555 3.402129 5.619258 3.012765 0.000000 6 N 6.201811 4.665805 5.725027 3.113898 1.348677 7 N 7.487688 4.499061 5.767112 4.818894 2.185701 8 N 2.551103 5.225472 7.390823 2.793795 4.523501 9 N 9.328388 12.568404 13.214899 9.002779 10.430042 10 C 7.364261 5.127077 5.782336 4.237918 2.077012 11 C 6.297073 3.288126 5.641167 4.141491 1.342585 12 C 3.966816 2.903845 5.893297 2.414969 1.442428 13 C 3.993447 2.856099 4.868940 1.405029 2.493534 14 C 2.844636 3.066384 5.789338 2.437343 3.822680 15 C 3.752989 3.991144 5.463769 2.909517 5.033117 16 C 1.731180 4.206366 7.104400 2.955994 4.301147 17 C 1.711879 6.243377 9.474355 4.990947 5.951676 18 C 2.538391 6.274985 8.760763 4.097606 5.467044 19 C 8.171609 11.458556 12.308451 7.974430 9.425873 20 C 3.975452 7.546947 9.488603 4.771178 6.242532 21 C 4.688220 8.631877 10.857690 6.108250 7.266790 22 C 6.059644 9.846524 11.669511 6.985004 8.200925 23 C 6.749051 10.107840 11.256799 6.767212 8.246027 24 C 6.283983 9.205645 9.944667 5.592348 7.362185 25 C 4.971889 7.896628 8.988678 4.459122 6.311362 26 C 5.204071 2.363748 3.615427 2.349601 2.869956 27 C 6.352212 3.613493 2.343365 2.640378 3.661736 28 C 7.503033 4.066538 1.344051 4.021512 4.603042 29 C 7.740852 3.611724 2.347415 4.930862 4.929696 30 C 6.833728 2.344130 3.602712 4.781159 4.368539 31 C 5.531113 1.355791 4.055043 3.669335 3.335050 32 H 8.283705 6.172515 6.164554 4.913728 3.115215 33 H 6.209100 2.657633 5.893434 4.682435 2.125889 34 H 4.138965 4.753357 5.717077 0.972583 3.451020 35 H 2.844842 2.359735 6.090077 3.348653 4.011428 36 H 2.442388 7.132664 10.547886 6.047976 6.851331 37 H 4.410499 8.649181 11.383111 6.625270 7.511795 38 H 6.753081 10.704935 12.721966 8.011753 9.059013 39 H 7.106780 9.642795 9.787917 5.758890 7.680157 40 H 4.915144 7.283448 7.967257 3.582079 5.776833 41 H 6.501313 4.497515 2.583741 2.248332 3.931153 42 H 8.764798 4.498138 2.587583 5.970552 5.889497 43 H 7.269763 2.557575 4.499266 5.745220 5.020769 44 H 3.696827 2.323765 6.411101 3.345478 2.051449 45 H 3.624870 3.890346 6.706624 2.569305 2.057692 46 H 4.223834 4.805378 5.409689 2.567286 5.213661 47 H 3.538377 4.576958 6.401361 3.903288 5.931511 48 H 4.648435 3.724873 4.678754 3.271751 5.180288 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850048 6.687982 0.000000 9 N 9.806801 12.012153 7.606828 0.000000 10 C 1.318929 1.355934 6.151925 10.862762 0.000000 11 C 2.201379 1.318640 5.760530 11.720568 2.082932 12 C 2.440271 3.587302 3.289164 9.910175 3.467998 13 C 3.198427 4.419637 2.953943 9.960780 4.224073 14 C 4.643621 5.818287 2.463277 10.008213 5.715131 15 C 5.691124 6.889035 3.133098 10.287431 6.726770 16 C 4.971671 6.463435 1.301527 8.865653 6.189011 17 C 6.463221 8.097385 2.300812 7.744388 7.715762 18 C 5.740605 7.617303 1.376347 6.843749 7.044897 19 C 8.882223 11.095555 6.465072 1.159408 9.992585 20 C 6.220210 8.288883 2.455740 5.377791 7.515544 21 C 7.228527 9.254294 3.729589 4.819511 8.481733 22 C 7.971359 10.079544 4.867786 3.501338 9.180483 23 C 7.830510 10.036566 5.070829 2.586425 9.011429 24 C 6.910897 9.155657 4.228670 3.501590 8.108508 25 C 6.047285 8.245384 2.849240 4.820646 7.316219 26 C 3.621672 4.165735 4.410022 11.310549 4.258844 27 C 4.001104 4.543239 5.167537 11.524637 4.470227 28 C 4.963507 4.962368 6.510219 12.848992 5.124945 29 C 5.550943 5.068479 7.178685 13.908859 5.573354 30 C 5.280604 4.723207 6.658418 13.740173 5.399276 31 C 4.366846 4.258938 5.336345 12.503182 4.762342 32 H 2.094521 2.144691 6.882810 10.891480 1.077437 33 H 3.224369 2.146985 6.088959 12.467955 3.140519 34 H 3.497001 5.416918 1.961617 8.143545 4.744198 35 H 5.063495 5.866861 3.314897 10.914437 6.006023 36 H 7.350771 8.954470 3.340548 7.705668 8.581732 37 H 7.624203 9.511470 4.075866 5.620152 8.857360 38 H 8.840855 10.899151 5.825711 3.483120 10.017815 39 H 7.088782 9.347434 4.861809 3.484106 8.221051 40 H 5.505197 7.690845 2.492031 5.632029 6.768456 41 H 3.954697 4.918576 4.919569 10.749639 4.542491 42 H 6.462320 5.754316 8.247160 14.916722 6.339166 43 H 6.035863 5.192074 7.413526 14.629957 6.057787 44 H 3.283718 3.899774 3.763676 10.633880 4.107066 45 H 2.618275 4.195340 2.695627 8.930981 3.814370 46 H 5.622665 7.074589 2.924653 9.531943 6.711087 47 H 6.652018 7.841443 3.442834 10.486257 7.718285 48 H 5.880080 6.795565 4.132825 11.228159 6.761246 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439158 1.547846 0.000000 14 C 4.696057 2.528904 1.560222 0.000000 15 C 5.866765 3.896899 2.549975 1.529057 0.000000 16 C 5.365714 2.892098 2.503823 1.499645 2.477762 17 C 7.054241 4.644488 4.772257 3.903893 4.682963 18 C 6.703038 4.263513 4.238443 3.656524 4.326032 19 C 10.730374 8.836032 8.881288 8.881457 9.192108 20 C 7.544396 5.242691 5.249885 4.912727 5.438197 21 C 8.531226 6.309899 6.508877 6.131032 6.725167 22 C 9.485340 7.381084 7.567872 7.321312 7.829435 23 C 9.563969 7.548672 7.585128 7.508337 7.869305 24 C 8.698398 6.686897 6.541534 6.558260 6.809000 25 C 7.652605 5.486726 5.287340 5.200094 5.508805 26 C 3.289505 2.527679 1.516853 2.516186 3.004278 27 C 4.022394 3.635818 2.525820 3.555064 3.568025 28 C 4.602932 4.770996 3.793498 4.696200 4.572140 29 C 4.614742 5.106151 4.334252 5.072556 5.081151 30 C 3.982061 4.384030 3.832056 4.406773 4.702418 31 C 3.266274 3.081949 2.546910 3.134034 3.707945 32 H 3.123128 4.454047 5.119063 6.635898 7.563723 33 H 1.077244 2.824390 3.702174 4.709047 5.898015 34 H 4.704327 2.636352 1.919526 2.479703 3.009574 35 H 4.634534 2.753615 2.157487 1.089612 2.153875 36 H 7.918887 5.584697 5.822004 4.936900 5.688638 37 H 8.707391 6.489318 6.815426 6.306796 7.009192 38 H 10.311616 8.253825 8.534814 8.253655 8.805331 39 H 9.001844 7.131195 6.870190 7.025386 7.144771 40 H 7.110174 4.980079 4.552596 4.566416 4.737472 41 H 4.530833 3.894654 2.722372 3.780401 3.654377 42 H 5.438127 6.153154 5.413603 6.115846 6.037408 43 H 4.437525 5.042203 4.676269 5.095359 5.453643 44 H 2.639341 1.086296 2.183238 2.663898 4.134572 45 H 3.272499 1.087351 2.157226 2.846409 4.213050 46 H 6.183500 4.174980 2.772047 2.157853 1.088361 47 H 6.752562 4.686185 3.498521 2.163477 1.088354 48 H 5.818313 4.236232 2.805391 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715939 6.598199 5.684343 0.000000 20 C 3.586473 2.530809 1.466033 4.218384 0.000000 21 C 4.714135 3.015063 2.496367 3.708436 1.398893 22 C 5.964671 4.392391 3.763910 2.446757 2.417182 23 C 6.305754 5.195478 4.257332 1.427017 2.791367 24 C 5.521169 4.938337 3.753446 2.446555 2.417678 25 C 4.140533 3.761285 2.479084 3.709155 1.398279 26 C 3.835224 6.192011 5.722828 10.258405 6.734904 27 C 4.828149 7.187972 6.530390 10.534593 7.363232 28 C 6.071598 8.466951 7.874990 11.877486 8.739429 29 C 6.522904 8.911623 8.507896 12.899059 9.517990 30 C 5.829130 8.135021 7.910537 12.682447 9.047153 31 C 4.500064 6.781967 6.560211 11.426555 7.714737 32 H 7.059071 8.501013 7.732357 10.104205 8.038236 33 H 5.474210 7.182835 7.017742 11.440549 8.010877 34 H 2.470605 4.214445 3.203801 7.088411 3.802998 35 H 2.117625 4.259869 4.326763 9.774130 5.691204 36 H 3.478433 1.076107 2.207416 6.598727 2.934283 37 H 4.825374 2.718525 2.721963 4.570572 2.155799 38 H 6.851483 5.050293 4.634634 2.667511 3.396655 39 H 6.157526 5.876033 4.619402 2.667716 3.397220 40 H 3.756286 4.032600 2.677010 4.580308 2.144386 41 H 4.848019 7.102748 6.268850 9.801700 6.920715 42 H 7.580100 9.971385 9.579905 13.921385 10.586447 43 H 6.474546 8.684548 8.601584 13.555198 9.809012 44 H 3.044657 4.662576 4.599638 9.535530 5.744071 45 H 2.631679 3.929757 3.455137 7.854415 4.314503 46 H 2.745162 4.782459 4.140529 8.473131 5.014438 47 H 2.699102 4.526534 4.395805 9.382149 5.560848 48 H 3.427872 5.713633 5.374994 10.150562 6.475073 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015557 9.053929 8.999725 7.885255 6.674639 27 C 8.706740 9.619109 9.369607 8.139327 7.047020 28 C 10.083725 11.000597 10.733164 9.484542 8.413113 29 C 10.820425 11.834053 11.694412 10.505349 9.356624 30 C 10.279603 11.387086 11.407793 10.316702 9.085842 31 C 8.923605 10.050473 10.126592 9.085138 7.826140 32 H 8.965287 9.528961 9.243436 8.345574 7.704786 33 H 8.978262 10.028612 10.214853 9.380534 8.252776 34 H 5.149407 6.027764 5.844303 4.703576 3.518132 35 H 6.802450 8.064191 8.377854 7.511514 6.139680 36 H 2.909871 4.235158 5.267306 5.289004 4.294263 37 H 1.080596 2.125994 3.378671 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399719 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136478 1.079651 41 H 8.286559 9.087263 8.705623 7.418924 6.424044 42 H 11.894989 12.899957 12.734552 11.526081 10.397068 43 H 10.990440 12.148136 12.253615 11.212488 9.951792 44 H 6.707931 7.877701 8.206740 7.445670 6.197835 45 H 5.310355 6.355923 6.568175 5.796808 4.631027 46 H 6.362803 7.338514 7.212638 6.061686 4.841982 47 H 6.749256 7.894677 8.044675 7.085004 5.784432 48 H 7.780735 8.868354 8.852758 7.736712 6.467169 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390002 2.373276 2.711019 2.385951 1.380404 32 H 5.139050 5.138089 5.713527 6.260414 6.255951 33 H 3.393425 4.306803 4.736383 4.447837 3.557537 34 H 3.181755 3.591551 4.973207 5.854978 5.614918 35 H 2.709642 3.938199 4.876654 4.949766 4.038842 36 H 7.234995 8.256651 9.528896 9.938485 9.113451 37 H 8.326192 9.154262 10.513613 11.135691 10.472666 38 H 10.034527 10.646537 12.028931 12.830324 12.335217 39 H 8.101314 8.173130 9.470037 10.584987 10.536383 40 H 5.845880 6.097978 7.446181 8.444973 8.270402 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898795 4.197543 5.176104 5.236879 4.263338 45 H 3.443767 4.433341 5.668866 6.124766 5.451779 46 H 3.360044 3.611774 4.716671 5.485281 5.324358 47 H 3.995971 4.611113 5.522658 5.913012 5.448150 48 H 2.664146 3.038904 3.795322 4.214931 3.949902 31 32 33 34 35 31 C 0.000000 32 H 5.718185 0.000000 33 H 2.931697 4.152732 0.000000 34 H 4.416221 5.387790 5.245902 0.000000 35 H 2.804194 7.004729 4.399332 3.488919 0.000000 36 H 7.763596 9.348392 8.016968 5.250810 5.199753 37 H 9.098585 9.413977 9.050775 5.696927 6.828777 38 H 10.984058 10.350172 10.832975 7.057755 8.936616 39 H 9.377569 8.349995 9.753042 4.964109 8.038101 40 H 7.067456 7.169723 7.724856 2.691331 5.585029 41 H 3.358316 5.064843 5.006043 3.154308 4.414028 42 H 3.376734 6.944061 5.221599 6.904315 5.947109 43 H 2.129375 6.934716 3.784769 6.532454 4.530395 44 H 2.971869 5.153340 2.541465 3.533684 2.451240 45 H 4.131010 4.682105 3.705334 2.395320 3.255524 46 H 4.353272 7.438469 6.391704 2.553097 3.054028 47 H 4.500955 8.579772 6.691603 3.837538 2.508617 48 H 3.199579 7.595505 5.774693 3.652750 2.478192 36 37 38 39 40 36 H 0.000000 37 H 2.263706 0.000000 38 H 4.686251 2.449371 0.000000 39 H 6.303972 4.943485 4.291451 0.000000 40 H 4.768678 4.285771 4.942301 2.466038 0.000000 41 H 8.176002 8.844862 10.138389 7.348752 5.423009 42 H 10.993688 12.213698 13.901000 11.567009 9.466492 43 H 9.610215 11.098933 13.062586 11.485926 9.182599 44 H 5.522604 6.719324 8.685100 7.983327 5.777389 45 H 4.826395 5.502876 7.206467 6.318682 4.272438 46 H 5.800078 6.802256 8.358599 6.287247 3.970722 47 H 5.429706 6.936728 8.818385 7.499583 5.132886 48 H 6.718221 8.072456 9.857063 7.990484 5.625063 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517424 0.000000 44 H 4.657500 6.246344 4.715462 0.000000 45 H 4.478292 7.181650 6.118512 1.767102 0.000000 46 H 3.371591 6.436953 6.187935 4.651614 4.331813 47 H 4.720294 6.816460 6.074747 4.766783 4.906345 48 H 3.315855 5.104032 4.705316 4.427657 4.776915 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389120 0.0704131 0.0657429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6404639771 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6006121396 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= -0.000007 0.000015 -0.000017 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 126. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 3458 3288. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1623. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3090 1658. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000005623 0.000002164 2 9 0.000002922 0.000004259 0.000001958 3 9 -0.000002665 -0.000002415 -0.000001294 4 8 -0.000001000 -0.000001273 -0.000000697 5 7 0.000004967 -0.000001122 0.000000020 6 7 0.000004544 -0.000003768 -0.000000881 7 7 0.000007301 -0.000002981 -0.000000284 8 7 -0.000001476 0.000001270 0.000000315 9 7 -0.000003621 -0.000007425 -0.000003298 10 6 0.000006163 -0.000004759 -0.000001004 11 6 0.000006259 -0.000001017 0.000000498 12 6 0.000003119 0.000000585 0.000000631 13 6 0.000000210 0.000000657 0.000000277 14 6 -0.000001091 0.000003242 0.000001098 15 6 -0.000004048 0.000003367 0.000000790 16 6 -0.000000932 0.000003162 0.000001097 17 6 -0.000000283 0.000003973 0.000001490 18 6 -0.000001056 0.000001696 0.000000565 19 6 -0.000003230 -0.000005857 -0.000002676 20 6 -0.000001626 -0.000000256 -0.000000299 21 6 -0.000000884 -0.000000044 -0.000000129 22 6 -0.000001401 -0.000001890 -0.000000887 23 6 -0.000002647 -0.000003987 -0.000001885 24 6 -0.000003385 -0.000004209 -0.000002005 25 6 -0.000002920 -0.000002326 -0.000001261 26 6 0.000000181 0.000000890 0.000000335 27 6 -0.000001273 -0.000000841 -0.000000448 28 6 -0.000001359 -0.000000740 -0.000000361 29 6 -0.000000041 0.000001044 0.000000344 30 6 0.000001328 0.000002764 0.000001253 31 6 0.000001399 0.000002630 0.000001232 32 1 0.000006568 -0.000006661 -0.000001766 33 1 0.000006847 0.000000906 0.000001194 34 1 -0.000001345 -0.000001225 -0.000000551 35 1 -0.000000109 0.000004737 0.000001805 36 1 0.000000104 0.000004848 0.000001867 37 1 0.000000155 0.000001512 0.000000615 38 1 -0.000000804 -0.000001715 -0.000000749 39 1 -0.000004421 -0.000005806 -0.000002786 40 1 -0.000003480 -0.000002515 -0.000001397 41 1 -0.000002296 -0.000002239 -0.000001170 42 1 -0.000000179 0.000001072 0.000000369 43 1 0.000002424 0.000004146 0.000001886 44 1 0.000004042 0.000002321 0.000001384 45 1 0.000003100 0.000000098 0.000000429 46 1 -0.000005008 0.000001758 0.000000065 47 1 -0.000004960 0.000005017 0.000001319 48 1 -0.000004224 0.000003492 0.000000827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007425 RMS 0.000002781 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 0.000000030 Search for a local minimum. Step number 55 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 55 DE= -3.59D-11 DEPred=-1.56D-11 R= 2.30D+00 Trust test= 2.30D+00 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00166 0.00237 0.00311 0.00356 0.00690 Eigenvalues --- 0.00847 0.01138 0.01356 0.01687 0.01778 Eigenvalues --- 0.01832 0.01892 0.01952 0.02112 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02240 0.02241 Eigenvalues --- 0.02251 0.02257 0.02272 0.02280 0.02282 Eigenvalues --- 0.02298 0.02312 0.02315 0.02323 0.02558 Eigenvalues --- 0.02577 0.02664 0.03168 0.03843 0.04714 Eigenvalues --- 0.04837 0.04975 0.05392 0.05449 0.05605 Eigenvalues --- 0.05697 0.05962 0.05990 0.06558 0.06973 Eigenvalues --- 0.07563 0.08312 0.08498 0.09616 0.12755 Eigenvalues --- 0.15214 0.15570 0.15789 0.15897 0.15985 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16018 Eigenvalues --- 0.16034 0.16080 0.16157 0.16448 0.17083 Eigenvalues --- 0.19181 0.19469 0.20709 0.22058 0.22269 Eigenvalues --- 0.22827 0.22912 0.23107 0.23629 0.24031 Eigenvalues --- 0.24236 0.24637 0.24946 0.24996 0.25080 Eigenvalues --- 0.25198 0.25725 0.25851 0.26352 0.26417 Eigenvalues --- 0.29542 0.30047 0.30508 0.31406 0.32659 Eigenvalues --- 0.33740 0.34179 0.34826 0.34958 0.35001 Eigenvalues --- 0.35081 0.35163 0.35379 0.35847 0.35950 Eigenvalues --- 0.35984 0.35995 0.36034 0.36096 0.36187 Eigenvalues --- 0.36405 0.36491 0.36613 0.37140 0.38497 Eigenvalues --- 0.39182 0.40192 0.41458 0.42317 0.42917 Eigenvalues --- 0.43240 0.43869 0.46121 0.46358 0.46870 Eigenvalues --- 0.47217 0.47476 0.47636 0.47994 0.48352 Eigenvalues --- 0.48842 0.49421 0.50436 0.52271 0.52747 Eigenvalues --- 0.53504 0.53943 0.54580 0.55831 0.60183 Eigenvalues --- 0.63646 0.67425 1.29008 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-2.03444792D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.65727866D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004138 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 -0.00000 0.00000 -0.00000 -0.00000 3.27146 R2 3.23498 -0.00000 0.00000 -0.00000 -0.00000 3.23498 R3 2.56207 -0.00000 0.00000 -0.00000 -0.00000 2.56207 R4 2.53989 0.00000 0.00000 0.00000 0.00000 2.53989 R5 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R6 1.83791 0.00000 0.00000 0.00000 0.00000 1.83791 R7 2.54863 -0.00000 0.00000 -0.00000 -0.00000 2.54863 R8 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R9 2.72579 0.00000 0.00000 0.00000 0.00000 2.72579 R10 2.49241 -0.00000 0.00000 0.00000 0.00000 2.49241 R11 2.56234 0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49187 -0.00000 0.00000 0.00000 0.00000 2.49187 R13 2.45953 0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19096 0.00000 0.00000 0.00000 0.00000 2.19096 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05480 0.00000 0.00000 0.00000 0.00000 2.05480 R21 2.94839 -0.00000 0.00000 -0.00000 -0.00000 2.94839 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05907 -0.00000 0.00000 0.00000 0.00000 2.05907 R26 2.05670 0.00000 0.00000 -0.00000 -0.00000 2.05670 R27 2.05669 -0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58397 0.00000 0.00000 0.00000 0.00000 2.58397 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69667 -0.00000 0.00000 -0.00000 -0.00000 2.69667 R33 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R34 2.64236 0.00000 0.00000 -0.00000 -0.00000 2.64236 R35 2.60987 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0.00000 0.00000 0.00000 -0.00150 D104 3.13875 0.00000 0.00000 0.00000 0.00000 3.13875 D105 0.02865 0.00000 0.00000 -0.00000 -0.00000 0.02865 D106 -3.13394 -0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11940 -0.00000 0.00000 -0.00000 -0.00000 -3.11940 D108 0.00120 -0.00000 0.00000 0.00000 0.00000 0.00120 D109 3.14133 0.00000 0.00000 -0.00000 -0.00000 3.14133 D110 -0.00129 0.00000 0.00000 -0.00000 -0.00000 -0.00129 D111 0.00109 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D112 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D113 -3.13827 -0.00000 0.00000 0.00000 0.00000 -3.13827 D114 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D115 0.00435 -0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D117 -0.00453 -0.00000 0.00000 0.00000 0.00000 -0.00453 D118 3.13423 0.00000 0.00000 0.00000 0.00000 3.13423 D119 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12265 0.00000 0.00000 0.00000 0.00000 3.12265 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 0.00000 0.00000 -0.01617 D124 -3.13695 0.00000 0.00000 -0.00000 -0.00000 -3.13695 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 0.000041 0.000004 NO Predicted change in Energy=-1.761787D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902577 8.103123 6.706883 2 9 0 -1.698121 11.030785 3.033336 3 9 0 2.321035 9.169915 -0.074348 4 8 0 1.177341 8.315320 4.492175 5 7 0 1.079689 11.286604 4.980813 6 7 0 2.365419 11.070285 5.325824 7 7 0 2.158765 13.024916 4.211949 8 7 0 -0.480472 7.326292 6.511771 9 7 0 3.576960 4.015001 12.028695 10 6 0 2.968363 12.140002 4.844434 11 6 0 0.977436 12.448238 4.315469 12 6 0 0.046932 10.313768 5.240818 13 6 0 0.063494 9.133598 4.239440 14 6 0 -1.258094 8.319205 4.395839 15 6 0 -1.262421 7.089524 3.487057 16 6 0 -1.427850 7.895330 5.824281 17 6 0 -2.170527 7.374836 8.072251 18 6 0 -0.877191 7.027845 7.795468 19 6 0 2.820682 4.525161 11.313149 20 6 0 0.069108 6.385339 8.712505 21 6 0 -0.209317 6.270884 10.078625 22 6 0 0.686402 5.659977 10.934119 23 6 0 1.889787 5.153227 10.432611 24 6 0 2.181304 5.264761 9.070423 25 6 0 1.275661 5.875409 8.223235 26 6 0 0.192690 9.629686 2.811838 27 6 0 1.221286 9.171725 1.994929 28 6 0 1.317601 9.628087 0.693552 29 6 0 0.423882 10.533486 0.153345 30 6 0 -0.604493 11.000375 0.960174 31 6 0 -0.698077 10.542397 2.259025 32 1 0 4.029034 12.289364 4.960787 33 1 0 0.037743 12.824099 3.946471 34 1 0 0.992101 7.854227 5.328235 35 1 0 -2.085124 8.975000 4.125270 36 1 0 -2.727367 7.232181 8.981968 37 1 0 -1.127475 6.672782 10.482543 38 1 0 0.464569 5.578167 11.988075 39 1 0 3.110576 4.872140 8.684028 40 1 0 1.494824 5.956536 7.169180 41 1 0 1.937698 8.464911 2.381611 42 1 0 0.534344 10.864952 -0.868183 43 1 0 -1.329088 11.713563 0.596367 44 1 0 -0.907538 10.831492 5.209379 45 1 0 0.199124 9.920972 6.243256 46 1 0 -0.411957 6.452172 3.721622 47 1 0 -2.177916 6.518001 3.627577 48 1 0 -1.197602 7.387354 2.442085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849419 0.000000 3 F 8.626080 5.410560 0.000000 4 O 4.647116 4.215476 4.784506 0.000000 5 N 5.382593 3.402108 5.619250 3.012777 0.000000 6 N 6.201866 4.665771 5.724966 3.113893 1.348676 7 N 7.487718 4.499028 5.767123 4.818922 2.185700 8 N 2.551103 5.225462 7.390830 2.793795 4.523495 9 N 9.328389 12.568381 13.214922 9.002781 10.430015 10 C 7.364308 5.127037 5.782289 4.237928 2.077012 11 C 6.297093 3.288106 5.641202 4.141521 1.342585 12 C 3.966849 2.903842 5.893296 2.414970 1.442428 13 C 3.993461 2.856098 4.868940 1.405029 2.493535 14 C 2.844634 3.066383 5.789338 2.437342 3.822679 15 C 3.752968 3.991145 5.463771 2.909515 5.033117 16 C 1.731180 4.206364 7.104402 2.955997 4.301154 17 C 1.711879 6.243380 9.474361 4.990959 5.951707 18 C 2.538391 6.274979 8.760772 4.097614 5.467054 19 C 8.171609 11.458535 12.308472 7.974432 9.425850 20 C 3.975452 7.546935 9.488616 4.771184 6.242531 21 C 4.688219 8.631876 10.857712 6.108270 7.266819 22 C 6.059643 9.846518 11.669535 6.985021 8.200942 23 C 6.749052 10.107821 11.256818 6.767215 8.246010 24 C 6.283985 9.205617 9.944677 5.592335 7.362137 25 C 4.971891 7.896602 8.988685 4.459107 6.311317 26 C 5.204079 2.363748 3.615427 2.349602 2.869947 27 C 6.352217 3.613493 2.343365 2.640379 3.661730 28 C 7.503036 4.066538 1.344051 4.021513 4.603030 29 C 7.740856 3.611725 2.347415 4.930862 4.929677 30 C 6.833733 2.344130 3.602713 4.781159 4.368516 31 C 5.531122 1.355791 4.055043 3.669335 3.335030 32 H 8.283760 6.172470 6.164479 4.913733 3.115215 33 H 6.209103 2.657632 5.893511 4.682473 2.125890 34 H 4.138977 4.753354 5.717080 0.972583 3.451026 35 H 2.844841 2.359734 6.090076 3.348652 4.011421 36 H 2.442387 7.132669 10.547893 6.047989 6.851369 37 H 4.410496 8.649192 11.383139 6.625302 7.511855 38 H 6.753078 10.704934 12.721995 8.011776 9.059047 39 H 7.106783 9.642759 9.787921 5.758865 7.680081 40 H 4.915149 7.283413 7.967254 3.582041 5.776756 41 H 6.501317 4.497515 2.583740 2.248333 3.931155 42 H 8.764801 4.498139 2.587584 5.970553 5.889477 43 H 7.269769 2.557575 4.499266 5.745220 5.020744 44 H 3.696849 2.323769 6.411107 3.345478 2.051448 45 H 3.624923 3.890348 6.706617 2.569302 2.057694 46 H 4.223815 4.805378 5.409691 2.567283 5.213665 47 H 3.538343 4.576959 6.401364 3.903285 5.931510 48 H 4.648415 3.724875 4.678757 3.271749 5.180284 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850057 6.687980 0.000000 9 N 9.806801 12.012134 7.606830 0.000000 10 C 1.318929 1.355934 6.151933 10.862764 0.000000 11 C 2.201379 1.318640 5.760519 11.720533 2.082932 12 C 2.440272 3.587302 3.289147 9.910139 3.467998 13 C 3.198412 4.419645 2.953937 9.960772 4.224067 14 C 4.643614 5.818286 2.463279 10.008218 5.715126 15 C 5.691111 6.889039 3.133113 10.287463 6.726762 16 C 4.971688 6.463441 1.301527 8.865655 6.189024 17 C 6.463281 8.097413 2.300812 7.744389 7.715815 18 C 5.740642 7.617315 1.376348 6.843749 7.044929 19 C 8.882228 11.095540 6.465074 1.159408 9.992592 20 C 6.220239 8.288887 2.455741 5.377792 7.515571 21 C 7.228597 9.254330 3.729591 4.819511 8.481801 22 C 7.971418 10.079571 4.867788 3.501338 9.180541 23 C 7.830522 10.036557 5.070831 2.586425 9.011442 24 C 6.910863 9.155615 4.228671 3.501590 8.108476 25 C 6.047255 8.245346 2.849240 4.820646 7.316191 26 C 3.621630 4.165735 4.410021 11.310546 4.258813 27 C 4.001054 4.543250 5.167540 11.524647 4.470193 28 C 4.963446 4.962370 6.510223 12.849004 5.124895 29 C 5.550879 5.068462 7.178686 13.908864 5.573293 30 C 5.280546 4.723177 6.658416 13.740166 5.399215 31 C 4.366798 4.258915 5.336341 12.503171 4.762296 32 H 2.094521 2.144691 6.882825 10.891500 1.077437 33 H 3.224369 2.146985 6.088940 12.467904 3.140519 34 H 3.497004 5.416938 1.961618 8.143545 4.744211 35 H 5.063484 5.866849 3.314896 10.914436 6.006010 36 H 7.350843 8.954504 3.340548 7.705669 8.581796 37 H 7.624309 9.511537 4.075870 5.620151 8.857464 38 H 8.840937 10.899197 5.825714 3.483119 10.017897 39 H 7.088709 9.347362 4.861809 3.484107 8.220981 40 H 5.505118 7.690776 2.492030 5.632028 6.768384 41 H 3.954656 4.918603 4.919576 10.749656 4.542473 42 H 6.462253 5.754296 8.247163 14.916729 6.339100 43 H 6.035806 5.192032 7.413522 14.629945 6.057723 44 H 3.283722 3.899768 3.763647 10.633830 4.107066 45 H 2.618289 4.195339 2.695611 8.930934 3.814378 46 H 5.622655 7.074602 2.924673 9.531985 6.711086 47 H 6.652009 7.841444 3.442852 10.486296 7.718279 48 H 5.880055 6.795566 4.132838 11.228192 6.761228 11 12 13 14 15 11 C 0.000000 12 C 2.505608 0.000000 13 C 3.439172 1.547847 0.000000 14 C 4.696059 2.528905 1.560222 0.000000 15 C 5.866775 3.896900 2.549975 1.529058 0.000000 16 C 5.365714 2.892101 2.503824 1.499645 2.477762 17 C 7.054253 4.644508 4.772267 3.903892 4.682954 18 C 6.703036 4.263511 4.238445 3.656525 4.326038 19 C 10.730342 8.835998 8.881280 8.881462 9.192138 20 C 7.544385 5.242677 5.249883 4.912730 5.438212 21 C 8.531240 6.309908 6.508889 6.131036 6.725173 22 C 9.485343 7.381082 7.567879 7.321316 7.829448 23 C 9.563943 7.548644 7.585122 7.508342 7.869332 24 C 8.698347 6.686845 6.541515 6.558264 6.809036 25 C 7.652558 5.486675 5.287321 5.200097 5.508839 26 C 3.289524 2.527678 1.516853 2.516186 3.004279 27 C 4.022426 3.635817 2.525820 3.555064 3.568026 28 C 4.602960 4.770994 3.793498 4.696200 4.572143 29 C 4.614756 5.106148 4.334252 5.072557 5.081154 30 C 3.982061 4.384027 3.832056 4.406774 4.702421 31 C 3.266272 3.081947 2.546909 3.134034 3.707948 32 H 3.123128 4.454047 5.119052 6.635890 7.563710 33 H 1.077244 2.824390 3.702200 4.709054 5.898036 34 H 4.704344 2.636347 1.919524 2.479706 3.009580 35 H 4.634526 2.753617 2.157487 1.089612 2.153874 36 H 7.918903 5.584721 5.822015 4.936899 5.688625 37 H 8.707431 6.489353 6.815450 6.306801 7.009187 38 H 10.311634 8.253836 8.534828 8.253660 8.805339 39 H 9.001770 7.131124 6.870160 7.025390 7.144816 40 H 7.110103 4.980004 4.552560 4.566419 4.737519 41 H 4.530873 3.894654 2.722373 3.780401 3.654376 42 H 5.438140 6.153150 5.413603 6.115847 6.037412 43 H 4.437513 5.042200 4.676268 5.095360 5.453647 44 H 2.639332 1.086296 2.183238 2.663892 4.134569 45 H 3.272492 1.087351 2.157227 2.846417 4.213056 46 H 6.183517 4.174980 2.772046 2.157853 1.088361 47 H 6.752567 4.686186 3.498521 2.163478 1.088355 48 H 5.818325 4.236232 2.805391 2.165446 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367381 0.000000 19 C 7.715940 6.598199 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714137 3.015060 2.496367 3.708435 1.398893 22 C 5.964672 4.392389 3.763910 2.446757 2.417182 23 C 6.305756 5.195479 4.257333 1.427017 2.791368 24 C 5.521170 4.938339 3.753447 2.446555 2.417678 25 C 4.140535 3.761287 2.479085 3.709155 1.398279 26 C 3.835225 6.192018 5.722831 10.258402 6.734905 27 C 4.828151 7.187979 6.530397 10.534603 7.363240 28 C 6.071600 8.466957 7.874997 11.877497 8.739437 29 C 6.522905 8.911627 8.507899 12.899064 9.517994 30 C 5.829130 8.135025 7.910537 12.682441 9.047151 31 C 4.500064 6.781972 6.560210 11.426546 7.714733 32 H 7.059088 8.501079 7.732401 10.104230 8.038278 33 H 5.474202 7.182825 7.017723 11.440501 8.010849 34 H 2.470610 4.214457 3.203810 7.088412 3.803003 35 H 2.117625 4.259868 4.326762 9.774129 5.691203 36 H 3.478433 1.076107 2.207416 6.598727 2.934284 37 H 4.825376 2.718519 2.721964 4.570572 2.155799 38 H 6.851485 5.050290 4.634634 2.667511 3.396655 39 H 6.157527 5.876036 4.619403 2.667716 3.397221 40 H 3.756288 4.032605 2.677012 4.580307 2.144386 41 H 4.848022 7.102757 6.268860 9.801717 6.920728 42 H 7.580101 9.971388 9.579909 13.921391 10.586452 43 H 6.474546 8.684550 8.601582 13.555188 9.809008 44 H 3.044646 4.662579 4.599620 9.535483 5.744041 45 H 2.631693 3.929793 3.455141 7.854372 4.314487 46 H 2.745164 4.782452 4.140539 8.473170 5.014460 47 H 2.699101 4.526516 4.395810 9.382186 5.560865 48 H 3.427872 5.713624 5.374999 10.150593 6.475088 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421629 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015569 9.053938 8.999723 7.885242 6.674626 27 C 8.706758 9.619127 9.369616 8.139326 7.047017 28 C 10.083743 11.000615 10.733175 9.484543 8.413113 29 C 10.820438 11.834065 11.694417 10.505345 9.356619 30 C 10.279610 11.387091 11.407789 10.316689 9.085830 31 C 8.923611 10.050476 10.126584 9.085120 7.826123 32 H 8.965376 9.529042 9.243467 8.345553 7.704767 33 H 8.978250 10.028591 10.214811 9.380476 8.252723 34 H 5.149425 6.027780 5.844305 4.703564 3.518117 35 H 6.802450 8.064190 8.377853 7.511512 6.139678 36 H 2.909866 4.235155 5.267307 5.289008 4.294268 37 H 1.080595 2.125993 3.378670 3.863240 3.393426 38 H 2.140088 1.080150 2.152042 3.399719 3.862673 39 H 3.863039 3.400031 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286582 9.087287 8.705639 7.418929 6.424046 42 H 11.895002 12.899970 12.734558 11.526079 10.397065 43 H 10.990443 12.148137 12.253606 11.212472 9.951777 44 H 6.707921 7.877681 8.206697 7.445609 6.197776 45 H 5.310369 6.355920 6.568138 5.796742 4.630964 46 H 6.362815 7.338534 7.212674 6.061734 4.842027 47 H 6.749257 7.894687 8.044707 7.085054 5.784478 48 H 7.780742 8.868368 8.852785 7.736748 6.467201 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390002 2.373276 2.711019 2.385951 1.380404 32 H 5.139008 5.138038 5.713454 6.260329 6.255875 33 H 3.393474 4.306869 4.736455 4.447900 3.557583 34 H 3.181755 3.591553 4.973209 5.854979 5.614919 35 H 2.709640 3.938197 4.876653 4.949765 4.038841 36 H 7.235003 8.256658 9.528901 9.938489 9.113455 37 H 8.326214 9.154288 10.513637 11.135712 10.472683 38 H 10.034543 10.646560 12.028955 12.830341 12.335227 39 H 8.101292 8.173120 9.470032 10.584976 10.536362 40 H 5.845855 6.097962 7.446170 8.444959 8.270381 41 H 2.141694 1.078126 2.141738 3.396441 3.861580 42 H 3.896814 3.396515 2.140641 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898800 4.197548 5.176110 5.236886 4.263344 45 H 3.443765 4.433336 5.668861 6.124762 5.451776 46 H 3.360045 3.611775 4.716674 5.485285 5.324361 47 H 3.995972 4.611114 5.522660 5.913016 5.448154 48 H 2.664148 3.038906 3.795326 4.214936 3.949906 31 32 33 34 35 31 C 0.000000 32 H 5.718128 0.000000 33 H 2.931734 4.152732 0.000000 34 H 4.416220 5.387803 5.245922 0.000000 35 H 2.804193 7.004714 4.399328 3.488920 0.000000 36 H 7.763601 9.348472 8.016957 5.250823 5.199751 37 H 9.098601 9.414105 9.050783 5.696956 6.828779 38 H 10.984067 10.350282 10.832963 7.057776 8.936616 39 H 9.377543 8.349928 9.752969 4.964084 8.038099 40 H 7.067429 7.169653 7.724789 2.691290 5.585028 41 H 3.358316 5.064807 5.006110 3.154311 4.414027 42 H 3.376734 6.943968 5.221662 6.904317 5.947108 43 H 2.129375 6.934636 3.784800 6.532454 4.530394 44 H 2.971875 5.153341 2.541451 3.533675 2.451237 45 H 4.131008 4.682117 3.705322 2.395310 3.255536 46 H 4.353274 7.438463 6.391732 2.553104 3.054028 47 H 4.500958 8.579761 6.691615 3.837544 2.508616 48 H 3.199583 7.595477 5.774725 3.652756 2.478190 36 37 38 39 40 36 H 0.000000 37 H 2.263693 0.000000 38 H 4.686245 2.449369 0.000000 39 H 6.303978 4.943485 4.291451 0.000000 40 H 4.768686 4.285772 4.942300 2.466036 0.000000 41 H 8.176011 8.844892 10.138419 7.348748 5.422997 42 H 10.993691 12.213718 13.901018 11.567000 9.466481 43 H 9.610217 11.098946 13.062591 11.485902 9.182576 44 H 5.522612 6.719338 8.685091 7.983251 5.777314 45 H 4.826436 5.502923 7.206480 6.318594 4.272345 46 H 5.800067 6.802257 8.358614 6.287306 3.970784 47 H 5.429683 6.936710 8.818386 7.499647 5.132954 48 H 6.718209 8.072453 9.857073 7.990529 5.625106 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657504 6.246351 4.715468 0.000000 45 H 4.478287 7.181645 6.118510 1.767101 0.000000 46 H 3.371591 6.436958 6.187939 4.651609 4.331817 47 H 4.720294 6.816465 6.074752 4.766777 4.906354 48 H 3.315855 5.104037 4.705321 4.427656 4.776920 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389122 0.0704132 0.0657428 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6406636835 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6008118396 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= 0.000013 -0.000017 0.000019 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 371. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2237 256. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2942. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 3176 2632. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000085 0.000005672 0.000002230 2 9 0.000002850 0.000004295 0.000002029 3 9 -0.000002767 -0.000002371 -0.000001218 4 8 -0.000001020 -0.000001395 -0.000000595 5 7 0.000004473 -0.000001441 0.000000232 6 7 0.000004619 -0.000003643 -0.000000842 7 7 0.000007497 -0.000003136 -0.000000270 8 7 -0.000001427 0.000001252 0.000000300 9 7 -0.000003603 -0.000007458 -0.000003309 10 6 0.000006166 -0.000004526 -0.000001064 11 6 0.000006497 -0.000000925 0.000000281 12 6 0.000003098 0.000000602 0.000000617 13 6 0.000000200 0.000000901 0.000000415 14 6 -0.000001055 0.000003170 0.000001060 15 6 -0.000004041 0.000003339 0.000000790 16 6 -0.000000908 0.000003110 0.000001129 17 6 -0.000000207 0.000004041 0.000001536 18 6 -0.000001171 0.000001663 0.000000493 19 6 -0.000003278 -0.000005832 -0.000002678 20 6 -0.000001637 -0.000000221 -0.000000326 21 6 -0.000000843 -0.000000068 -0.000000086 22 6 -0.000001385 -0.000001848 -0.000000898 23 6 -0.000002646 -0.000003986 -0.000001827 24 6 -0.000003488 -0.000004196 -0.000002076 25 6 -0.000002852 -0.000002378 -0.000001253 26 6 0.000000163 0.000000820 0.000000356 27 6 -0.000001223 -0.000000864 -0.000000502 28 6 -0.000001367 -0.000000668 -0.000000574 29 6 -0.000000033 0.000000997 0.000000446 30 6 0.000001389 0.000002712 0.000001220 31 6 0.000001451 0.000002616 0.000001081 32 1 0.000006515 -0.000006667 -0.000001739 33 1 0.000006805 0.000000912 0.000001174 34 1 -0.000001333 -0.000001129 -0.000000681 35 1 -0.000000110 0.000004741 0.000001813 36 1 0.000000128 0.000004808 0.000001865 37 1 0.000000149 0.000001571 0.000000622 38 1 -0.000000788 -0.000001699 -0.000000772 39 1 -0.000004419 -0.000005835 -0.000002792 40 1 -0.000003507 -0.000002535 -0.000001393 41 1 -0.000002267 -0.000002242 -0.000001111 42 1 -0.000000168 0.000001052 0.000000413 43 1 0.000002405 0.000004150 0.000001897 44 1 0.000004104 0.000002330 0.000001429 45 1 0.000003132 0.000000028 0.000000385 46 1 -0.000005023 0.000001771 0.000000057 47 1 -0.000004961 0.000005032 0.000001326 48 1 -0.000004199 0.000003476 0.000000808 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007497 RMS 0.000002783 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 0.000000043 Search for a local minimum. Step number 56 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 56 DE= 2.64D-11 DEPred=-1.76D-11 R=-1.50D+00 Trust test=-1.50D+00 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 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 0.00233 0.00286 0.00350 0.00688 Eigenvalues --- 0.00844 0.01134 0.01349 0.01687 0.01775 Eigenvalues --- 0.01828 0.01886 0.01951 0.02112 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02239 0.02241 Eigenvalues --- 0.02251 0.02257 0.02272 0.02280 0.02282 Eigenvalues --- 0.02298 0.02312 0.02315 0.02324 0.02547 Eigenvalues --- 0.02578 0.02658 0.03169 0.03826 0.04713 Eigenvalues --- 0.04835 0.04969 0.05387 0.05446 0.05604 Eigenvalues --- 0.05697 0.05941 0.05977 0.06550 0.06910 Eigenvalues --- 0.07557 0.08286 0.08477 0.09615 0.12743 Eigenvalues --- 0.15167 0.15520 0.15764 0.15898 0.15984 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16016 Eigenvalues --- 0.16032 0.16079 0.16158 0.16436 0.17088 Eigenvalues --- 0.19169 0.19473 0.20684 0.22058 0.22260 Eigenvalues --- 0.22799 0.22899 0.23099 0.23626 0.24035 Eigenvalues --- 0.24238 0.24634 0.24946 0.24995 0.25075 Eigenvalues --- 0.25201 0.25723 0.25842 0.26320 0.26410 Eigenvalues --- 0.29495 0.30047 0.30501 0.31383 0.32646 Eigenvalues --- 0.33726 0.34213 0.34817 0.34955 0.35001 Eigenvalues --- 0.35077 0.35151 0.35376 0.35845 0.35949 Eigenvalues --- 0.35985 0.35996 0.36035 0.36092 0.36181 Eigenvalues --- 0.36405 0.36491 0.36610 0.37147 0.38503 Eigenvalues --- 0.39156 0.40203 0.41448 0.42319 0.42914 Eigenvalues --- 0.43214 0.43869 0.46115 0.46352 0.46871 Eigenvalues --- 0.47191 0.47441 0.47630 0.47991 0.48335 Eigenvalues --- 0.48842 0.49428 0.50438 0.52235 0.52754 Eigenvalues --- 0.53460 0.53914 0.54568 0.55817 0.60173 Eigenvalues --- 0.63624 0.67463 1.28982 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-4.67804093D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16057224D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005091 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 0.00000 0.00000 0.00000 0.00000 3.27146 R2 3.23498 0.00000 0.00000 0.00000 0.00000 3.23498 R3 2.56207 0.00000 0.00000 0.00000 0.00000 2.56207 R4 2.53989 -0.00000 0.00000 -0.00000 -0.00000 2.53989 R5 2.65512 0.00000 0.00000 -0.00000 -0.00000 2.65512 R6 1.83791 -0.00000 0.00000 -0.00000 -0.00000 1.83791 R7 2.54863 0.00000 0.00000 0.00000 0.00000 2.54863 R8 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R9 2.72579 -0.00000 0.00000 -0.00000 -0.00000 2.72579 R10 2.49241 0.00000 0.00000 -0.00000 -0.00000 2.49241 R11 2.56234 -0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49187 0.00000 0.00000 -0.00000 -0.00000 2.49187 R13 2.45953 -0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19096 0.00000 0.00000 -0.00000 -0.00000 2.19096 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92501 -0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05480 -0.00000 0.00000 0.00000 0.00000 2.05480 R21 2.94839 -0.00000 0.00000 0.00000 0.00000 2.94839 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05907 -0.00000 0.00000 -0.00000 -0.00000 2.05907 R26 2.05670 -0.00000 0.00000 -0.00000 -0.00000 2.05670 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58397 -0.00000 0.00000 -0.00000 -0.00000 2.58397 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69667 -0.00000 0.00000 -0.00000 -0.00000 2.69667 R33 2.64352 0.00000 0.00000 -0.00000 -0.00000 2.64352 R34 2.64236 0.00000 0.00000 0.00000 0.00000 2.64236 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64087 0.00000 0.00000 0.00000 0.00000 2.64087 R40 2.61221 -0.00000 0.00000 -0.00000 -0.00000 2.61221 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62874 0.00000 0.00000 0.00000 0.00000 2.62874 R44 2.62672 0.00000 0.00000 0.00000 0.00000 2.62672 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 -0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85433 -0.00000 0.00000 0.00000 0.00000 1.85433 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12737 0.00000 0.00000 -0.00000 -0.00000 2.12737 A5 2.23743 0.00000 0.00000 0.00000 0.00000 2.23743 A6 1.78478 0.00000 0.00000 0.00000 0.00000 1.78478 A7 1.78531 0.00000 0.00000 0.00000 0.00000 1.78531 A8 1.95806 -0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01154 0.00000 0.00000 -0.00000 -0.00000 2.01154 A10 2.12122 -0.00000 0.00000 0.00000 0.00000 2.12122 A11 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13895 -0.00000 0.00000 -0.00000 -0.00000 2.13894 A14 2.21680 -0.00000 0.00000 0.00000 0.00000 2.21680 A15 1.97138 0.00000 0.00000 -0.00000 -0.00000 1.97138 A16 1.87805 0.00000 0.00000 0.00000 0.00000 1.87805 A17 1.88557 -0.00000 0.00000 -0.00000 -0.00000 1.88557 A18 1.93271 -0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89845 0.00000 0.00000 0.00000 0.00000 1.89846 A21 1.91363 0.00000 0.00000 -0.00000 -0.00000 1.91363 A22 1.92781 0.00000 0.00000 0.00000 0.00000 1.92782 A23 1.86737 -0.00000 0.00000 -0.00000 -0.00000 1.86737 A24 1.90082 -0.00000 0.00000 -0.00000 -0.00000 1.90082 A25 1.93953 0.00000 0.00000 0.00000 0.00000 1.93953 A26 1.91474 0.00000 0.00000 -0.00000 -0.00000 1.91474 A27 1.94185 0.00000 0.00000 0.00000 0.00000 1.94185 A28 1.91655 -0.00000 0.00000 -0.00000 -0.00000 1.91654 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.91611 -0.00000 0.00000 0.00000 0.00000 1.91611 A31 1.91165 -0.00000 0.00000 0.00000 0.00000 1.91165 A32 1.89729 0.00000 0.00000 0.00000 0.00000 1.89729 A33 1.91840 -0.00000 0.00000 0.00000 0.00000 1.91840 A34 1.92619 -0.00000 0.00000 -0.00000 -0.00000 1.92619 A35 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A36 1.89860 0.00000 0.00000 -0.00000 -0.00000 1.89860 A37 1.89715 -0.00000 0.00000 -0.00000 -0.00000 1.89715 A38 1.89412 -0.00000 0.00000 0.00000 0.00000 1.89412 A39 1.98586 -0.00000 0.00000 0.00000 0.00000 1.98586 A40 2.15091 0.00000 0.00000 0.00000 0.00000 2.15092 A41 2.14637 -0.00000 0.00000 -0.00000 -0.00000 2.14637 A42 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A43 2.10526 0.00000 0.00000 0.00000 0.00000 2.10526 A44 2.24839 -0.00000 0.00000 -0.00000 -0.00000 2.24838 A45 1.98930 0.00000 0.00000 0.00000 0.00000 1.98931 A46 2.08563 -0.00000 0.00000 -0.00000 -0.00000 2.08563 A47 2.20822 0.00000 0.00000 0.00000 0.00000 2.20822 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.09200 -0.00000 0.00000 -0.00000 -0.00000 2.09200 A50 2.07558 0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 -0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09869 0.00000 0.00000 -0.00000 -0.00000 2.09869 A53 2.07607 0.00000 0.00000 0.00000 0.00000 2.07607 A54 2.08995 -0.00000 0.00000 -0.00000 -0.00000 2.08995 A55 2.09985 -0.00000 0.00000 0.00000 0.00000 2.09985 A56 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A57 2.09376 0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09498 -0.00000 0.00000 -0.00000 -0.00000 2.09498 A59 2.09444 0.00000 0.00000 0.00000 0.00000 2.09444 A60 2.08976 0.00000 0.00000 -0.00000 -0.00000 2.08976 A61 2.09333 0.00000 0.00000 -0.00000 -0.00000 2.09333 A62 2.10009 -0.00000 0.00000 0.00000 0.00000 2.10009 A63 2.10828 -0.00000 0.00000 -0.00000 -0.00000 2.10828 A64 2.08217 0.00000 0.00000 -0.00000 -0.00000 2.08216 A65 2.09272 -0.00000 0.00000 0.00000 0.00000 2.09272 A66 2.10367 0.00000 0.00000 -0.00000 -0.00000 2.10367 A67 2.13468 -0.00000 0.00000 0.00000 0.00000 2.13468 A68 2.04482 -0.00000 0.00000 -0.00000 -0.00000 2.04482 A69 2.08939 -0.00000 0.00000 0.00000 0.00000 2.08939 A70 2.09042 -0.00000 0.00000 -0.00000 -0.00000 2.09042 A71 2.10338 0.00000 0.00000 0.00000 0.00000 2.10338 A72 2.06839 -0.00000 0.00000 0.00000 0.00000 2.06839 A73 2.07459 -0.00000 0.00000 -0.00000 -0.00000 2.07459 A74 2.14020 0.00000 0.00000 -0.00000 -0.00000 2.14020 A75 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 A76 2.09992 -0.00000 0.00000 -0.00000 -0.00000 2.09992 A77 2.12063 -0.00000 0.00000 0.00000 0.00000 2.12063 A78 2.07782 -0.00000 0.00000 -0.00000 -0.00000 2.07782 A79 2.12174 0.00000 0.00000 0.00000 0.00000 2.12174 A80 2.08362 -0.00000 0.00000 -0.00000 -0.00000 2.08362 A81 2.07383 -0.00000 0.00000 0.00000 0.00000 2.07383 A82 2.05767 -0.00000 0.00000 -0.00000 -0.00000 2.05767 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 A85 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D1 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D2 3.13291 0.00000 0.00000 0.00001 0.00001 3.13292 D3 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D4 -3.12095 0.00000 0.00000 0.00001 0.00001 -3.12094 D5 1.24344 -0.00000 0.00000 0.00001 0.00001 1.24345 D6 -0.85140 0.00000 0.00000 0.00001 0.00001 -0.85139 D7 -2.93464 0.00000 0.00000 0.00001 0.00001 -2.93463 D8 0.00645 0.00000 0.00000 0.00000 0.00000 0.00645 D9 3.07608 0.00000 0.00000 0.00000 0.00000 3.07608 D10 -0.00818 -0.00000 0.00000 0.00000 0.00000 -0.00818 D11 -3.13728 -0.00000 0.00000 0.00000 0.00000 -3.13728 D12 -3.07202 -0.00000 0.00000 0.00000 0.00000 -3.07202 D13 0.08207 0.00000 0.00000 0.00000 0.00000 0.08207 D14 -1.34768 -0.00000 0.00000 -0.00004 -0.00004 -1.34771 D15 2.79692 -0.00000 0.00000 -0.00004 -0.00004 2.79688 D16 0.74993 -0.00000 0.00000 -0.00004 -0.00004 0.74989 D17 1.70771 -0.00000 0.00000 -0.00004 -0.00004 1.70768 D18 -0.43087 -0.00000 0.00000 -0.00004 -0.00004 -0.43091 D19 -2.47786 -0.00000 0.00000 -0.00004 -0.00004 -2.47790 D20 -0.00287 -0.00000 0.00000 -0.00000 -0.00000 -0.00287 D21 3.13049 -0.00000 0.00000 -0.00000 -0.00000 3.13049 D22 -0.00180 0.00000 0.00000 0.00000 0.00000 -0.00180 D23 -3.13501 0.00000 0.00000 0.00000 0.00000 -3.13501 D24 0.00589 -0.00000 0.00000 -0.00000 -0.00000 0.00589 D25 3.13429 -0.00000 0.00000 -0.00000 -0.00000 3.13429 D26 -0.00628 -0.00000 0.00000 0.00000 0.00000 -0.00627 D27 -3.13868 -0.00000 0.00000 -0.00001 -0.00001 -3.13869 D28 0.01062 -0.00000 0.00000 -0.00000 -0.00000 0.01062 D29 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0.00000 3.14144 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12265 -0.00000 0.00000 -0.00000 -0.00000 3.12265 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13695 -0.00000 0.00000 0.00000 0.00000 -3.13695 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000264 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-3.241740D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902558 8.103167 6.706899 2 9 0 -1.698146 11.030763 3.033306 3 9 0 2.321062 9.169923 -0.074329 4 8 0 1.177346 8.315355 4.492193 5 7 0 1.079660 11.286625 4.980823 6 7 0 2.365376 11.070329 5.325902 7 7 0 2.158759 13.024920 4.211952 8 7 0 -0.480471 7.326286 6.511768 9 7 0 3.576952 4.014935 12.028659 10 6 0 2.968334 12.140035 4.844506 11 6 0 0.977429 12.448237 4.315435 12 6 0 0.046900 10.313788 5.240811 13 6 0 0.063489 9.133613 4.239443 14 6 0 -1.258089 8.319201 4.395838 15 6 0 -1.262393 7.089513 3.487066 16 6 0 -1.427846 7.895336 5.824283 17 6 0 -2.170506 7.374879 8.072267 18 6 0 -0.877180 7.027860 7.795472 19 6 0 2.820677 4.525111 11.313121 20 6 0 0.069116 6.385341 8.712502 21 6 0 -0.209276 6.270940 10.078633 22 6 0 0.686440 5.660017 10.934120 23 6 0 1.889786 5.153195 10.432592 24 6 0 2.181269 5.264677 9.070392 25 6 0 1.275631 5.875342 8.223211 26 6 0 0.192688 9.629690 2.811837 27 6 0 1.221297 9.171737 1.994940 28 6 0 1.317615 9.628087 0.693559 29 6 0 0.423886 10.533466 0.153336 30 6 0 -0.604503 11.000348 0.960153 31 6 0 -0.698089 10.542381 2.259008 32 1 0 4.028998 12.289410 4.960905 33 1 0 0.037750 12.824076 3.946380 34 1 0 0.992102 7.854255 5.328249 35 1 0 -2.085127 8.974983 4.125259 36 1 0 -2.727338 7.232241 8.981991 37 1 0 -1.127403 6.672895 10.482565 38 1 0 0.464633 5.578249 11.988084 39 1 0 3.110513 4.872001 8.683982 40 1 0 1.494766 5.956428 7.169148 41 1 0 1.937718 8.464938 2.381635 42 1 0 0.534350 10.864924 -0.868194 43 1 0 -1.329106 11.713520 0.596333 44 1 0 -0.907571 10.831508 5.209351 45 1 0 0.199074 9.921000 6.243255 46 1 0 -0.411921 6.452174 3.721642 47 1 0 -2.177881 6.517979 3.627582 48 1 0 -1.197569 7.387336 2.442092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849403 0.000000 3 F 8.626078 5.410560 0.000000 4 O 4.647103 4.215477 4.784506 0.000000 5 N 5.382546 3.402131 5.619258 3.012764 0.000000 6 N 6.201801 4.665809 5.725033 3.113899 1.348677 7 N 7.487680 4.499065 5.767109 4.818892 2.185701 8 N 2.551103 5.225474 7.390822 2.793796 4.523504 9 N 9.328388 12.568408 13.214896 9.002779 10.430049 10 C 7.364251 5.127081 5.782340 4.237917 2.077012 11 C 6.297066 3.288129 5.641162 4.141488 1.342585 12 C 3.966808 2.903845 5.893297 2.414969 1.442428 13 C 3.993444 2.856099 4.868940 1.405029 2.493534 14 C 2.844636 3.066384 5.789339 2.437344 3.822681 15 C 3.752994 3.991143 5.463770 2.909518 5.033117 16 C 1.731180 4.206366 7.104400 2.955994 4.301146 17 C 1.711879 6.243375 9.474354 4.990945 5.951668 18 C 2.538391 6.274985 8.760762 4.097605 5.467042 19 C 8.171608 11.458560 12.308449 7.974430 9.425879 20 C 3.975452 7.546948 9.488602 4.771178 6.242533 21 C 4.688220 8.631875 10.857686 6.108245 7.266781 22 C 6.059644 9.846523 11.669506 6.985000 8.200920 23 C 6.749050 10.107843 11.256797 6.767212 8.246032 24 C 6.283982 9.205652 9.944668 5.592352 7.362199 25 C 4.971888 7.896634 8.988680 4.459127 6.311376 26 C 5.204069 2.363748 3.615427 2.349602 2.869957 27 C 6.352211 3.613493 2.343365 2.640378 3.661736 28 C 7.503032 4.066538 1.344051 4.021512 4.603042 29 C 7.740851 3.611724 2.347415 4.930862 4.929697 30 C 6.833725 2.344130 3.602712 4.781159 4.368541 31 C 5.531110 1.355791 4.055043 3.669335 3.335052 32 H 8.283694 6.172520 6.164562 4.913728 3.115215 33 H 6.209095 2.657633 5.893424 4.682431 2.125889 34 H 4.138963 4.753357 5.717076 0.972583 3.451019 35 H 2.844841 2.359734 6.090077 3.348653 4.011428 36 H 2.442388 7.132661 10.547886 6.047973 6.851322 37 H 4.410500 8.649174 11.383105 6.625262 7.511778 38 H 6.753081 10.704932 12.721960 8.011747 9.059002 39 H 7.106779 9.642805 9.787920 5.758899 7.680179 40 H 4.915142 7.283457 7.967262 3.582091 5.776857 41 H 6.501312 4.497515 2.583741 2.248332 3.931152 42 H 8.764797 4.498138 2.587583 5.970553 5.889498 43 H 7.269761 2.557575 4.499266 5.745220 5.020772 44 H 3.696819 2.323764 6.411100 3.345478 2.051450 45 H 3.624860 3.890346 6.706624 2.569305 2.057692 46 H 4.223838 4.805377 5.409690 2.567286 5.213661 47 H 3.538385 4.576957 6.401363 3.903288 5.931511 48 H 4.648439 3.724872 4.678755 3.271751 5.180288 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850049 6.687983 0.000000 9 N 9.806806 12.012161 7.606827 0.000000 10 C 1.318929 1.355934 6.151926 10.862768 0.000000 11 C 2.201379 1.318640 5.760532 11.720577 2.082932 12 C 2.440271 3.587302 3.289167 9.910182 3.467998 13 C 3.198429 4.419637 2.953944 9.960782 4.224074 14 C 4.643622 5.818287 2.463277 10.008211 5.715132 15 C 5.691126 6.889034 3.133095 10.287425 6.726772 16 C 4.971669 6.463434 1.301527 8.865653 6.189009 17 C 6.463210 8.097378 2.300812 7.744388 7.715752 18 C 5.740601 7.617301 1.376347 6.843748 7.044893 19 C 8.882227 11.095562 6.465071 1.159408 9.992590 20 C 6.220208 8.288883 2.455739 5.377791 7.515542 21 C 7.228513 9.254284 3.729588 4.819511 8.481719 22 C 7.971349 10.079537 4.867785 3.501338 9.180473 23 C 7.830513 10.036571 5.070829 2.586425 9.011432 24 C 6.910911 9.155672 4.228670 3.501589 8.108523 25 C 6.047299 8.245398 2.849240 4.820646 7.316233 26 C 3.621676 4.165735 4.410023 11.310550 4.258848 27 C 4.001110 4.543237 5.167537 11.524636 4.470230 28 C 4.963513 4.962367 6.510219 12.848991 5.124950 29 C 5.550950 5.068480 7.178685 13.908859 5.573361 30 C 5.280610 4.723210 6.658419 13.740174 5.399282 31 C 4.366851 4.258941 5.336346 12.503184 4.762348 32 H 2.094521 2.144691 6.882811 10.891484 1.077437 33 H 3.224369 2.146985 6.088962 12.467965 3.140519 34 H 3.497001 5.416917 1.961617 8.143545 4.744197 35 H 5.063496 5.866862 3.314897 10.914437 6.006025 36 H 7.350758 8.954460 3.340548 7.705668 8.581720 37 H 7.624179 9.511450 4.075865 5.620153 8.857336 38 H 8.840839 10.899138 5.825710 3.483120 10.017798 39 H 7.088808 9.347459 4.861810 3.484106 8.221078 40 H 5.505224 7.690870 2.492031 5.632029 6.768483 41 H 3.954701 4.918573 4.919569 10.749637 4.542492 42 H 6.462327 5.754317 8.247160 14.916722 6.339173 43 H 6.035869 5.192078 7.413526 14.629959 6.057794 44 H 3.283718 3.899775 3.763680 10.633889 4.107066 45 H 2.618273 4.195340 2.695630 8.930989 3.814369 46 H 5.622667 7.074588 2.924649 9.531935 6.711088 47 H 6.652020 7.841443 3.442831 10.486249 7.718286 48 H 5.880083 6.795565 4.132822 11.228153 6.761249 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439156 1.547846 0.000000 14 C 4.696056 2.528904 1.560223 0.000000 15 C 5.866764 3.896899 2.549975 1.529057 0.000000 16 C 5.365713 2.892097 2.503822 1.499645 2.477763 17 C 7.054235 4.644482 4.772255 3.903893 4.682966 18 C 6.703038 4.263512 4.238442 3.656524 4.326032 19 C 10.730381 8.836038 8.881289 8.881456 9.192103 20 C 7.544398 5.242693 5.249885 4.912727 5.438195 21 C 8.531220 6.309894 6.508873 6.131031 6.725167 22 C 9.485336 7.381082 7.567869 7.321311 7.829433 23 C 9.563976 7.548678 7.585129 7.508336 7.869301 24 C 8.698413 6.686909 6.541539 6.558260 6.808992 25 C 7.652619 5.486738 5.287346 5.200094 5.508798 26 C 3.289503 2.527679 1.516853 2.516186 3.004279 27 C 4.022390 3.635818 2.525820 3.555065 3.568026 28 C 4.602929 4.770996 3.793498 4.696200 4.572141 29 C 4.614740 5.106151 4.334252 5.072556 5.081151 30 C 3.982061 4.384031 3.832056 4.406773 4.702418 31 C 3.266274 3.081950 2.546910 3.134034 3.707945 32 H 3.123128 4.454047 5.119065 6.635899 7.563725 33 H 1.077244 2.824390 3.702170 4.709046 5.898012 34 H 4.704325 2.636353 1.919526 2.479703 3.009574 35 H 4.634534 2.753615 2.157487 1.089612 2.153875 36 H 7.918880 5.584690 5.822001 4.936900 5.688642 37 H 8.707376 6.489305 6.815419 6.306794 7.009194 38 H 10.311607 8.253819 8.534809 8.253654 8.805331 39 H 9.001866 7.131213 6.870198 7.025387 7.144761 40 H 7.110196 4.980099 4.552607 4.566416 4.737461 41 H 4.530828 3.894654 2.722372 3.780402 3.654378 42 H 5.438125 6.153154 5.413603 6.115846 6.037408 43 H 4.437526 5.042204 4.676269 5.095359 5.453643 44 H 2.639342 1.086296 2.183238 2.663898 4.134572 45 H 3.272499 1.087351 2.157226 2.846408 4.213049 46 H 6.183498 4.174980 2.772047 2.157853 1.088361 47 H 6.752561 4.686185 3.498522 2.163477 1.088354 48 H 5.818311 4.236231 2.805391 2.165446 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715938 6.598198 5.684343 0.000000 20 C 3.586473 2.530809 1.466033 4.218383 0.000000 21 C 4.714135 3.015064 2.496367 3.708435 1.398893 22 C 5.964670 4.392391 3.763910 2.446757 2.417182 23 C 6.305753 5.195478 4.257332 1.427017 2.791367 24 C 5.521169 4.938336 3.753446 2.446555 2.417678 25 C 4.140533 3.761284 2.479084 3.709155 1.398279 26 C 3.835224 6.192009 5.722827 10.258405 6.734904 27 C 4.828149 7.187971 6.530389 10.534593 7.363231 28 C 6.071598 8.466951 7.874990 11.877485 8.739428 29 C 6.522904 8.911621 8.507895 12.899059 9.517990 30 C 5.829129 8.135020 7.910537 12.682448 9.047153 31 C 4.500064 6.781965 6.560210 11.426557 7.714737 32 H 7.059069 8.501002 7.732351 10.104208 8.038233 33 H 5.474209 7.182832 7.017743 11.440558 8.010881 34 H 2.470604 4.214443 3.203800 7.088411 3.802997 35 H 2.117625 4.259869 4.326763 9.774130 5.691204 36 H 3.478434 1.076107 2.207416 6.598726 2.934283 37 H 4.825373 2.718526 2.721963 4.570572 2.155798 38 H 6.851483 5.050294 4.634634 2.667511 3.396655 39 H 6.157526 5.876032 4.619402 2.667716 3.397220 40 H 3.756286 4.032598 2.677009 4.580308 2.144386 41 H 4.848019 7.102747 6.268849 9.801698 6.920714 42 H 7.580100 9.971384 9.579905 13.921384 10.586446 43 H 6.474545 8.684546 8.601584 13.555200 9.809012 44 H 3.044657 4.662572 4.599639 9.535538 5.744075 45 H 2.631677 3.929749 3.455135 7.854423 4.314506 46 H 2.745162 4.782462 4.140528 8.473123 5.014435 47 H 2.699103 4.526538 4.395805 9.382143 5.560845 48 H 3.427872 5.713636 5.374993 10.150556 6.475070 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782773 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015553 9.053926 8.999725 7.885259 6.674644 27 C 8.706736 9.619105 9.369606 8.139330 7.047023 28 C 10.083721 11.000593 10.733163 9.484544 8.413116 29 C 10.820422 11.834050 11.694412 10.505352 9.356627 30 C 10.279600 11.387084 11.407794 10.316706 9.085846 31 C 8.923602 10.050471 10.126593 9.085143 7.826145 32 H 8.965271 9.528948 9.243438 8.345589 7.704800 33 H 8.978259 10.028611 10.214861 9.380549 8.252789 34 H 5.149402 6.027761 5.844303 4.703581 3.518138 35 H 6.802449 8.064190 8.377854 7.511514 6.139680 36 H 2.909873 4.235159 5.267306 5.289003 4.294261 37 H 1.080596 2.125994 3.378671 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399719 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383976 2.136478 1.079651 41 H 8.286554 9.087259 8.705621 7.418926 6.424047 42 H 11.894985 12.899953 12.734552 11.526084 10.397070 43 H 10.990437 12.148134 12.253616 11.212493 9.951796 44 H 6.707928 7.877701 8.206747 7.445683 6.197847 45 H 5.310349 6.355920 6.568182 5.796822 4.631042 46 H 6.362802 7.338511 7.212632 6.061676 4.841972 47 H 6.749258 7.894677 8.044669 7.084994 5.784421 48 H 7.780734 8.868352 8.852753 7.736705 6.467162 26 27 28 29 30 26 C 0.000000 27 C 1.391072 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390002 2.373276 2.711019 2.385951 1.380404 32 H 5.139054 5.138095 5.713534 6.260422 6.255960 33 H 3.393419 4.306795 4.736374 4.447828 3.557531 34 H 3.181755 3.591551 4.973207 5.854978 5.614919 35 H 2.709642 3.938199 4.876655 4.949766 4.038842 36 H 7.234993 8.256649 9.528894 9.938483 9.113449 37 H 8.326185 9.154255 10.513606 11.135685 10.472660 38 H 10.034523 10.646531 12.028926 12.830319 12.335213 39 H 8.101321 8.173136 9.470042 10.584993 10.536390 40 H 5.845889 6.097985 7.446188 8.444979 8.270409 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898794 4.197542 5.176103 5.236878 4.263336 45 H 3.443767 4.433341 5.668867 6.124766 5.451779 46 H 3.360045 3.611776 4.716672 5.485282 5.324358 47 H 3.995971 4.611114 5.522659 5.913012 5.448149 48 H 2.664147 3.038905 3.795323 4.214932 3.949901 31 32 33 34 35 31 C 0.000000 32 H 5.718191 0.000000 33 H 2.931692 4.152732 0.000000 34 H 4.416221 5.387789 5.245900 0.000000 35 H 2.804194 7.004730 4.399332 3.488919 0.000000 36 H 7.763594 9.348378 8.016964 5.250807 5.199753 37 H 9.098578 9.413950 9.050764 5.696920 6.828776 38 H 10.984054 10.350151 10.832970 7.057750 8.936615 39 H 9.377577 8.350023 9.753063 4.964116 8.038102 40 H 7.067464 7.169751 7.724876 2.691343 5.585030 41 H 3.358316 5.064846 5.006035 3.154307 4.414029 42 H 3.376734 6.944070 5.221591 6.904315 5.947109 43 H 2.129375 6.934725 3.784765 6.532455 4.530394 44 H 2.971868 5.153340 2.541467 3.533686 2.451240 45 H 4.131010 4.682104 3.705335 2.395321 3.255523 46 H 4.353272 7.438471 6.391701 2.553096 3.054028 47 H 4.500954 8.579773 6.691601 3.837538 2.508616 48 H 3.199579 7.595508 5.774689 3.652749 2.478192 36 37 38 39 40 36 H 0.000000 37 H 2.263710 0.000000 38 H 4.686253 2.449371 0.000000 39 H 6.303970 4.943486 4.291451 0.000000 40 H 4.768675 4.285771 4.942301 2.466038 0.000000 41 H 8.176001 8.844855 10.138383 7.348757 5.423016 42 H 10.993687 12.213692 13.900995 11.567014 9.466498 43 H 9.610213 11.098927 13.062582 11.485933 9.182606 44 H 5.522599 6.719314 8.685097 7.983345 5.777407 45 H 4.826385 5.502861 7.206460 6.318704 4.272461 46 H 5.800081 6.802258 8.358598 6.287234 3.970708 47 H 5.429712 6.936735 8.818387 7.499568 5.132870 48 H 6.718224 8.072457 9.857063 7.990474 5.625053 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517424 0.000000 44 H 4.657499 6.246343 4.715461 0.000000 45 H 4.478293 7.181651 6.118512 1.767102 0.000000 46 H 3.371593 6.436954 6.187935 4.651614 4.331813 47 H 4.720296 6.816461 6.074746 4.766783 4.906344 48 H 3.315857 5.104033 4.705315 4.427657 4.776914 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389120 0.0704131 0.0657429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6404697520 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6006179141 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= -0.000012 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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1665. Iteration 1 A*A^-1 deviation from orthogonality is 3.39D-15 for 3554 3306. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1665. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2725 372. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 A.U. after 5 cycles NFock= 5 Conv=0.23D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000129 0.000005609 0.000002169 2 9 0.000002924 0.000004262 0.000001959 3 9 -0.000002642 -0.000002430 -0.000001307 4 8 -0.000000966 -0.000001260 -0.000000720 5 7 0.000004880 -0.000001165 0.000000063 6 7 0.000004573 -0.000003770 -0.000000845 7 7 0.000007379 -0.000003012 -0.000000200 8 7 -0.000001477 0.000001246 0.000000308 9 7 -0.000003639 -0.000007421 -0.000003305 10 6 0.000006128 -0.000004666 -0.000001105 11 6 0.000006291 -0.000001047 0.000000459 12 6 0.000003123 0.000000567 0.000000622 13 6 0.000000159 0.000000707 0.000000277 14 6 -0.000001056 0.000003249 0.000001082 15 6 -0.000004060 0.000003363 0.000000783 16 6 -0.000000944 0.000003184 0.000001120 17 6 -0.000000251 0.000003962 0.000001477 18 6 -0.000001069 0.000001719 0.000000598 19 6 -0.000003105 -0.000005919 -0.000002587 20 6 -0.000001632 -0.000000256 -0.000000334 21 6 -0.000000879 -0.000000036 -0.000000135 22 6 -0.000001471 -0.000001870 -0.000000863 23 6 -0.000002704 -0.000003965 -0.000001886 24 6 -0.000003368 -0.000004199 -0.000002091 25 6 -0.000002957 -0.000002312 -0.000001276 26 6 0.000000142 0.000000890 0.000000355 27 6 -0.000001268 -0.000000849 -0.000000436 28 6 -0.000001416 -0.000000680 -0.000000387 29 6 -0.000000020 0.000001022 0.000000355 30 6 0.000001341 0.000002745 0.000001272 31 6 0.000001423 0.000002622 0.000001197 32 1 0.000006559 -0.000006675 -0.000001760 33 1 0.000006821 0.000000921 0.000001190 34 1 -0.000001354 -0.000001258 -0.000000529 35 1 -0.000000108 0.000004728 0.000001805 36 1 0.000000103 0.000004853 0.000001863 37 1 0.000000159 0.000001508 0.000000614 38 1 -0.000000797 -0.000001716 -0.000000747 39 1 -0.000004409 -0.000005812 -0.000002785 40 1 -0.000003477 -0.000002513 -0.000001394 41 1 -0.000002288 -0.000002250 -0.000001161 42 1 -0.000000182 0.000001070 0.000000380 43 1 0.000002422 0.000004146 0.000001887 44 1 0.000004058 0.000002330 0.000001384 45 1 0.000003108 0.000000111 0.000000413 46 1 -0.000005002 0.000001758 0.000000069 47 1 -0.000004956 0.000005018 0.000001320 48 1 -0.000004224 0.000003491 0.000000830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007421 RMS 0.000002781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000120 RMS 0.000000030 Search for a local minimum. Step number 57 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 57 DE= 4.05D-11 DEPred=-3.24D-11 R=-1.25D+00 Trust test=-1.25D+00 RLast= 1.63D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 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 0.00236 0.00306 0.00347 0.00687 Eigenvalues --- 0.00847 0.01138 0.01357 0.01687 0.01777 Eigenvalues --- 0.01831 0.01892 0.01952 0.02112 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02239 0.02241 Eigenvalues --- 0.02251 0.02257 0.02272 0.02281 0.02282 Eigenvalues --- 0.02298 0.02312 0.02315 0.02323 0.02557 Eigenvalues --- 0.02578 0.02663 0.03168 0.03847 0.04716 Eigenvalues --- 0.04835 0.04973 0.05390 0.05450 0.05604 Eigenvalues --- 0.05697 0.05959 0.05979 0.06557 0.06970 Eigenvalues --- 0.07566 0.08316 0.08496 0.09613 0.12755 Eigenvalues --- 0.15169 0.15569 0.15792 0.15897 0.15985 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16018 Eigenvalues --- 0.16033 0.16080 0.16159 0.16450 0.17089 Eigenvalues --- 0.19185 0.19472 0.20690 0.22058 0.22264 Eigenvalues --- 0.22835 0.22903 0.23108 0.23632 0.24032 Eigenvalues --- 0.24237 0.24641 0.24946 0.24997 0.25076 Eigenvalues --- 0.25202 0.25722 0.25853 0.26384 0.26423 Eigenvalues --- 0.29544 0.30050 0.30517 0.31412 0.32644 Eigenvalues --- 0.33737 0.34187 0.34831 0.34958 0.35001 Eigenvalues --- 0.35081 0.35162 0.35379 0.35847 0.35950 Eigenvalues --- 0.35984 0.35996 0.36035 0.36096 0.36184 Eigenvalues --- 0.36405 0.36491 0.36611 0.37150 0.38507 Eigenvalues --- 0.39171 0.40195 0.41485 0.42316 0.42918 Eigenvalues --- 0.43231 0.43876 0.46118 0.46353 0.46883 Eigenvalues --- 0.47216 0.47457 0.47636 0.47989 0.48347 Eigenvalues --- 0.48841 0.49431 0.50451 0.52245 0.52757 Eigenvalues --- 0.53499 0.53929 0.54575 0.55823 0.60184 Eigenvalues --- 0.63640 0.67422 1.29035 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-1.98560508D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.62805 0.37195 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001939 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 -0.00000 -0.00000 -0.00000 -0.00000 3.27146 R2 3.23498 -0.00000 -0.00000 -0.00000 -0.00000 3.23498 R3 2.56207 -0.00000 -0.00000 -0.00000 -0.00000 2.56207 R4 2.53989 0.00000 0.00000 0.00000 0.00000 2.53989 R5 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R6 1.83791 0.00000 0.00000 0.00000 0.00000 1.83791 R7 2.54863 -0.00000 -0.00000 0.00000 -0.00000 2.54863 R8 2.53712 -0.00000 -0.00000 -0.00000 -0.00000 2.53712 R9 2.72579 -0.00000 0.00000 -0.00000 0.00000 2.72579 R10 2.49241 0.00000 0.00000 0.00000 0.00000 2.49241 R11 2.56234 -0.00000 -0.00000 -0.00000 -0.00000 2.56234 R12 2.49187 0.00000 0.00000 0.00000 0.00000 2.49187 R13 2.45953 0.00000 -0.00000 0.00000 -0.00000 2.45953 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19096 -0.00000 0.00000 0.00000 0.00000 2.19096 R16 2.03606 0.00000 0.00000 -0.00000 0.00000 2.03606 R17 2.03570 0.00000 -0.00000 0.00000 -0.00000 2.03570 R18 2.92501 0.00000 0.00000 -0.00000 0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 0.00000 2.05280 R20 2.05480 -0.00000 -0.00000 -0.00000 -0.00000 2.05480 R21 2.94839 -0.00000 -0.00000 -0.00000 -0.00000 2.94839 R22 2.86644 -0.00000 -0.00000 0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05907 -0.00000 0.00000 -0.00000 -0.00000 2.05907 R26 2.05670 0.00000 0.00000 0.00000 0.00000 2.05670 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58397 -0.00000 0.00000 -0.00000 0.00000 2.58397 R30 2.03355 -0.00000 -0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 0.00000 2.77040 R32 2.69667 0.00000 0.00000 0.00000 0.00000 2.69667 R33 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R34 2.64236 0.00000 -0.00000 0.00000 -0.00000 2.64236 R35 2.60987 0.00000 -0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R37 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R38 2.04119 0.00000 0.00000 -0.00000 0.00000 2.04119 R39 2.64087 0.00000 -0.00000 0.00000 0.00000 2.64087 R40 2.61221 0.00000 0.00000 0.00000 0.00000 2.61221 R41 2.04143 0.00000 -0.00000 0.00000 0.00000 2.04143 R42 2.04024 0.00000 -0.00000 -0.00000 -0.00000 2.04024 R43 2.62874 -0.00000 -0.00000 -0.00000 -0.00000 2.62874 R44 2.62672 -0.00000 -0.00000 0.00000 -0.00000 2.62672 R45 2.61242 0.00000 -0.00000 0.00000 0.00000 2.61242 R46 2.03736 -0.00000 -0.00000 0.00000 -0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 -0.00000 0.00000 2.04020 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.116274D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902565 8.103152 6.706894 2 9 0 -1.698137 11.030772 3.033317 3 9 0 2.321052 9.169918 -0.074336 4 8 0 1.177344 8.315343 4.492187 5 7 0 1.079671 11.286618 4.980819 6 7 0 2.365392 11.070314 5.325874 7 7 0 2.158761 13.024919 4.211950 8 7 0 -0.480472 7.326289 6.511770 9 7 0 3.576956 4.014958 12.028671 10 6 0 2.968344 12.140024 4.844479 11 6 0 0.977432 12.448238 4.315446 12 6 0 0.046912 10.313782 5.240813 13 6 0 0.063491 9.133608 4.239442 14 6 0 -1.258091 8.319203 4.395838 15 6 0 -1.262404 7.089518 3.487064 16 6 0 -1.427847 7.895335 5.824283 17 6 0 -2.170514 7.374864 8.072261 18 6 0 -0.877184 7.027855 7.795471 19 6 0 2.820679 4.525129 11.313130 20 6 0 0.069113 6.385340 8.712504 21 6 0 -0.209292 6.270917 10.078629 22 6 0 0.686425 5.659999 10.934119 23 6 0 1.889787 5.153206 10.432598 24 6 0 2.181283 5.264710 9.070403 25 6 0 1.275643 5.875369 8.223220 26 6 0 0.192689 9.629689 2.811837 27 6 0 1.221293 9.171732 1.994936 28 6 0 1.317610 9.628086 0.693557 29 6 0 0.423885 10.533471 0.153339 30 6 0 -0.604499 11.000357 0.960160 31 6 0 -0.698084 10.542386 2.259014 32 1 0 4.029011 12.289394 4.960862 33 1 0 0.037748 12.824084 3.946412 34 1 0 0.992101 7.854245 5.328244 35 1 0 -2.085126 8.974990 4.125264 36 1 0 -2.727349 7.232220 8.981984 37 1 0 -1.127432 6.672848 10.482557 38 1 0 0.464608 5.578213 11.988079 39 1 0 3.110538 4.872056 8.683999 40 1 0 1.494789 5.956472 7.169160 41 1 0 1.937710 8.464927 2.381627 42 1 0 0.534348 10.864932 -0.868190 43 1 0 -1.329098 11.713535 0.596344 44 1 0 -0.907559 10.831503 5.209361 45 1 0 0.199092 9.920991 6.243255 46 1 0 -0.411934 6.452175 3.721635 47 1 0 -2.177894 6.517987 3.627582 48 1 0 -1.197583 7.387343 2.442090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849410 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647107 4.215477 4.784506 0.000000 5 N 5.382563 3.402122 5.619256 3.012769 0.000000 6 N 6.201825 4.665795 5.725010 3.113897 1.348677 7 N 7.487694 4.499051 5.767116 4.818903 2.185701 8 N 2.551103 5.225470 7.390824 2.793795 4.523501 9 N 9.328389 12.568399 13.214904 9.002779 10.430038 10 C 7.364272 5.127065 5.782323 4.237921 2.077012 11 C 6.297076 3.288120 5.641177 4.141500 1.342585 12 C 3.966823 2.903844 5.893297 2.414969 1.442428 13 C 3.993450 2.856099 4.868940 1.405029 2.493534 14 C 2.844635 3.066384 5.789338 2.437343 3.822680 15 C 3.752984 3.991144 5.463770 2.909517 5.033117 16 C 1.731180 4.206366 7.104401 2.955995 4.301149 17 C 1.711879 6.243378 9.474356 4.990950 5.951683 18 C 2.538391 6.274983 8.760765 4.097608 5.467047 19 C 8.171609 11.458551 12.308456 7.974430 9.425869 20 C 3.975452 7.546944 9.488606 4.771180 6.242533 21 C 4.688220 8.631877 10.857695 6.108254 7.266798 22 C 6.059644 9.846523 11.669516 6.985008 8.200931 23 C 6.749051 10.107836 11.256803 6.767212 8.246025 24 C 6.283983 9.205639 9.944669 5.592345 7.362175 25 C 4.971889 7.896622 8.988680 4.459119 6.311353 26 C 5.204073 2.363748 3.615427 2.349602 2.869954 27 C 6.352213 3.613493 2.343365 2.640378 3.661734 28 C 7.503034 4.066538 1.344051 4.021512 4.603038 29 C 7.740853 3.611724 2.347415 4.930862 4.929691 30 C 6.833729 2.344130 3.602713 4.781159 4.368532 31 C 5.531115 1.355791 4.055043 3.669335 3.335044 32 H 8.283718 6.172502 6.164534 4.913730 3.115215 33 H 6.209098 2.657632 5.893456 4.682446 2.125889 34 H 4.138968 4.753356 5.717077 0.972583 3.451023 35 H 2.844842 2.359734 6.090076 3.348653 4.011425 36 H 2.442387 7.132665 10.547888 6.047979 6.851340 37 H 4.410499 8.649184 11.383118 6.625278 7.511810 38 H 6.753080 10.704935 12.721972 8.011758 9.059022 39 H 7.106781 9.642787 9.787918 5.758884 7.680141 40 H 4.915145 7.283440 7.967256 3.582070 5.776817 41 H 6.501314 4.497515 2.583741 2.248332 3.931154 42 H 8.764799 4.498138 2.587584 5.970553 5.889491 43 H 7.269765 2.557575 4.499266 5.745220 5.020762 44 H 3.696830 2.323766 6.411103 3.345478 2.051449 45 H 3.624883 3.890347 6.706622 2.569304 2.057693 46 H 4.223830 4.805377 5.409689 2.567285 5.213662 47 H 3.538369 4.576958 6.401363 3.903287 5.931511 48 H 4.648430 3.724873 4.678756 3.271752 5.180287 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850053 6.687982 0.000000 9 N 9.806805 12.012152 7.606828 0.000000 10 C 1.318929 1.355934 6.151929 10.862768 0.000000 11 C 2.201379 1.318640 5.760528 11.720562 2.082932 12 C 2.440272 3.587302 3.289160 9.910167 3.467998 13 C 3.198423 4.419640 2.953942 9.960778 4.224072 14 C 4.643619 5.818286 2.463277 10.008214 5.715129 15 C 5.691121 6.889036 3.133101 10.287438 6.726769 16 C 4.971676 6.463437 1.301527 8.865654 6.189015 17 C 6.463237 8.097391 2.300812 7.744388 7.715775 18 C 5.740617 7.617307 1.376347 6.843749 7.044907 19 C 8.882228 11.095555 6.465072 1.159408 9.992591 20 C 6.220220 8.288886 2.455740 5.377791 7.515554 21 C 7.228547 9.254304 3.729589 4.819511 8.481752 22 C 7.971377 10.079553 4.867786 3.501338 9.180501 23 C 7.830517 10.036567 5.070829 2.586425 9.011436 24 C 6.910892 9.155650 4.228670 3.501590 8.108505 25 C 6.047282 8.245377 2.849240 4.820646 7.316217 26 C 3.621660 4.165735 4.410022 11.310548 4.258836 27 C 4.001090 4.543243 5.167538 11.524639 4.470218 28 C 4.963490 4.962369 6.510220 12.848995 5.124931 29 C 5.550925 5.068475 7.178685 13.908860 5.573337 30 C 5.280587 4.723198 6.658418 13.740171 5.399258 31 C 4.366832 4.258932 5.336344 12.503179 4.762329 32 H 2.094521 2.144691 6.882816 10.891491 1.077437 33 H 3.224369 2.146985 6.088955 12.467944 3.140519 34 H 3.497003 5.416926 1.961617 8.143545 4.744204 35 H 5.063492 5.866857 3.314897 10.914437 6.006019 36 H 7.350789 8.954476 3.340548 7.705669 8.581748 37 H 7.624231 9.511487 4.075867 5.620152 8.857388 38 H 8.840878 10.899164 5.825711 3.483120 10.017838 39 H 7.088769 9.347421 4.861809 3.484106 8.221039 40 H 5.505182 7.690832 2.492030 5.632028 6.768443 41 H 3.954686 4.918585 4.919571 10.749642 4.542487 42 H 6.462301 5.754311 8.247161 14.916724 6.339147 43 H 6.035847 5.192062 7.413525 14.629954 6.057769 44 H 3.283719 3.899772 3.763669 10.633868 4.107066 45 H 2.618279 4.195339 2.695624 8.930970 3.814373 46 H 5.622662 7.074592 2.924658 9.531953 6.711087 47 H 6.652016 7.841443 3.442837 10.486264 7.718284 48 H 5.880074 6.795566 4.132828 11.228167 6.761242 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439162 1.547847 0.000000 14 C 4.696057 2.528904 1.560222 0.000000 15 C 5.866767 3.896899 2.549975 1.529057 0.000000 16 C 5.365713 2.892099 2.503823 1.499645 2.477762 17 C 7.054243 4.644492 4.772259 3.903892 4.682961 18 C 6.703038 4.263513 4.238444 3.656524 4.326034 19 C 10.730368 8.836024 8.881286 8.881458 9.192115 20 C 7.544394 5.242688 5.249885 4.912728 5.438201 21 C 8.531230 6.309902 6.508880 6.131033 6.725168 22 C 9.485341 7.381084 7.567873 7.321313 7.829438 23 C 9.563965 7.548666 7.585126 7.508338 7.869311 24 C 8.698388 6.686885 6.541529 6.558261 6.809008 25 C 7.652596 5.486714 5.287336 5.200094 5.508812 26 C 3.289511 2.527679 1.516853 2.516186 3.004279 27 C 4.022403 3.635818 2.525820 3.555064 3.568026 28 C 4.602941 4.770995 3.793498 4.696200 4.572141 29 C 4.614746 5.106150 4.334252 5.072556 5.081152 30 C 3.982061 4.384030 3.832056 4.406774 4.702419 31 C 3.266273 3.081949 2.546910 3.134034 3.707946 32 H 3.123128 4.454047 5.119061 6.635896 7.563720 33 H 1.077244 2.824390 3.702181 4.709048 5.898021 34 H 4.704333 2.636352 1.919525 2.479704 3.009575 35 H 4.634531 2.753615 2.157487 1.089612 2.153875 36 H 7.918889 5.584702 5.822006 4.936900 5.688635 37 H 8.707401 6.489326 6.815432 6.306798 7.009191 38 H 10.311621 8.253828 8.534817 8.253656 8.805333 39 H 9.001829 7.131179 6.870182 7.025387 7.144781 40 H 7.110159 4.980062 4.552588 4.566417 4.737482 41 H 4.530845 3.894654 2.722372 3.780401 3.654377 42 H 5.438131 6.153153 5.413603 6.115846 6.037409 43 H 4.437521 5.042203 4.676269 5.095359 5.453644 44 H 2.639338 1.086296 2.183238 2.663896 4.134571 45 H 3.272497 1.087351 2.157227 2.846411 4.213052 46 H 6.183504 4.174979 2.772046 2.157853 1.088361 47 H 6.752563 4.686185 3.498521 2.163478 1.088354 48 H 5.818317 4.236232 2.805392 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715939 6.598199 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714136 3.015063 2.496367 3.708435 1.398893 22 C 5.964671 4.392390 3.763910 2.446757 2.417182 23 C 6.305754 5.195478 4.257332 1.427017 2.791368 24 C 5.521169 4.938337 3.753446 2.446555 2.417678 25 C 4.140534 3.761285 2.479084 3.709155 1.398279 26 C 3.835225 6.192013 5.722829 10.258404 6.734904 27 C 4.828150 7.187974 6.530392 10.534595 7.363234 28 C 6.071599 8.466953 7.874992 11.877488 8.739431 29 C 6.522904 8.911624 8.507897 12.899060 9.517991 30 C 5.829130 8.135022 7.910537 12.682445 9.047152 31 C 4.500064 6.781968 6.560211 11.426553 7.714736 32 H 7.059076 8.501030 7.732370 10.104217 8.038250 33 H 5.474207 7.182830 7.017737 11.440538 8.010870 34 H 2.470606 4.214448 3.203803 7.088411 3.802999 35 H 2.117625 4.259869 4.326763 9.774130 5.691204 36 H 3.478433 1.076107 2.207416 6.598727 2.934284 37 H 4.825375 2.718524 2.721963 4.570572 2.155799 38 H 6.851484 5.050292 4.634634 2.667511 3.396655 39 H 6.157526 5.876034 4.619403 2.667716 3.397220 40 H 3.756286 4.032601 2.677011 4.580308 2.144386 41 H 4.848020 7.102750 6.268853 9.801704 6.920718 42 H 7.580100 9.971385 9.579906 13.921386 10.586448 43 H 6.474546 8.684548 8.601584 13.555196 9.809011 44 H 3.044653 4.662575 4.599633 9.535519 5.744063 45 H 2.631683 3.929766 3.455138 7.854405 4.314500 46 H 2.745163 4.782459 4.140532 8.473140 5.014444 47 H 2.699102 4.526529 4.395805 9.382157 5.560850 48 H 3.427872 5.713631 5.374995 10.150569 6.475076 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015560 9.053931 8.999724 7.885252 6.674636 27 C 8.706744 9.619113 9.369609 8.139327 7.047019 28 C 10.083729 11.000601 10.733166 9.484542 8.413113 29 C 10.820429 11.834056 11.694413 10.505348 9.356623 30 C 10.279605 11.387088 11.407792 10.316699 9.085839 31 C 8.923607 10.050474 10.126590 9.085134 7.826136 32 H 8.965312 9.528985 9.243449 8.345575 7.704786 33 H 8.978258 10.028607 10.214844 9.380521 8.252764 34 H 5.149411 6.027768 5.844303 4.703573 3.518129 35 H 6.802450 8.064191 8.377854 7.511513 6.139679 36 H 2.909870 4.235158 5.267307 5.289006 4.294264 37 H 1.080595 2.125994 3.378670 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399719 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286564 9.087269 8.705626 7.418925 6.424045 42 H 11.894992 12.899960 12.734553 11.526080 10.397067 43 H 10.990441 12.148137 12.253613 11.212484 9.951788 44 H 6.707928 7.877696 8.206730 7.445655 6.197821 45 H 5.310359 6.355923 6.568167 5.796792 4.631012 46 H 6.362806 7.338519 7.212646 6.061697 4.841992 47 H 6.749255 7.894678 8.044681 7.085014 5.784441 48 H 7.780736 8.868357 8.852765 7.736720 6.467177 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390002 2.373276 2.711019 2.385951 1.380404 32 H 5.139038 5.138075 5.713507 6.260390 6.255929 33 H 3.393439 4.306823 4.736404 4.447855 3.557550 34 H 3.181755 3.591552 4.973207 5.854978 5.614919 35 H 2.709641 3.938198 4.876654 4.949766 4.038842 36 H 7.234997 8.256652 9.528897 9.938486 9.113451 37 H 8.326197 9.154269 10.513619 11.135697 10.472671 38 H 10.034531 10.646542 12.028937 12.830328 12.335219 39 H 8.101308 8.173128 9.470036 10.584984 10.536378 40 H 5.845874 6.097974 7.446179 8.444969 8.270397 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898797 4.197545 5.176106 5.236881 4.263340 45 H 3.443766 4.433340 5.668865 6.124765 5.451778 46 H 3.360044 3.611774 4.716671 5.485281 5.324358 47 H 3.995972 4.611113 5.522659 5.913014 5.448151 48 H 2.664147 3.038906 3.795324 4.214933 3.949903 31 32 33 34 35 31 C 0.000000 32 H 5.718168 0.000000 33 H 2.931707 4.152732 0.000000 34 H 4.416221 5.387796 5.245909 0.000000 35 H 2.804194 7.004724 4.399330 3.488919 0.000000 36 H 7.763597 9.348413 8.016962 5.250813 5.199752 37 H 9.098589 9.414011 9.050776 5.696934 6.828778 38 H 10.984061 10.350203 10.832972 7.057760 8.936616 39 H 9.377563 8.349985 9.753026 4.964103 8.038100 40 H 7.067449 7.169712 7.724841 2.691321 5.585029 41 H 3.358316 5.064834 5.006063 3.154308 4.414028 42 H 3.376734 6.944034 5.221617 6.904316 5.947109 43 H 2.129375 6.934693 3.784778 6.532455 4.530395 44 H 2.971871 5.153340 2.541461 3.533682 2.451238 45 H 4.131009 4.682109 3.705330 2.395318 3.255527 46 H 4.353272 7.438468 6.391711 2.553098 3.054028 47 H 4.500956 8.579769 6.691606 3.837538 2.508617 48 H 3.199580 7.595499 5.774702 3.652752 2.478191 36 37 38 39 40 36 H 0.000000 37 H 2.263703 0.000000 38 H 4.686250 2.449370 0.000000 39 H 6.303974 4.943485 4.291451 0.000000 40 H 4.768680 4.285771 4.942301 2.466037 0.000000 41 H 8.176004 8.844869 10.138396 7.348751 5.423006 42 H 10.993689 12.213703 13.901005 11.567006 9.466490 43 H 9.610215 11.098937 13.062587 11.485920 9.182593 44 H 5.522604 6.719327 8.685098 7.983309 5.777371 45 H 4.826404 5.502888 7.206471 6.318662 4.272416 46 H 5.800076 6.802257 8.358603 6.287260 3.970736 47 H 5.429700 6.936723 8.818384 7.499596 5.132901 48 H 6.718218 8.072455 9.857066 7.990494 5.625073 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657501 6.246346 4.715464 0.000000 45 H 4.478291 7.181649 6.118512 1.767101 0.000000 46 H 3.371590 6.436954 6.187935 4.651612 4.331814 47 H 4.720294 6.816463 6.074749 4.766781 4.906348 48 H 3.315857 5.104034 4.705317 4.427657 4.776917 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389121 0.0704131 0.0657429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6404896190 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6006377801 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1665. Iteration 1 A*A^-1 deviation from orthogonality is 4.12D-15 for 1363 31. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1665. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 3133 2645. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 A.U. after 3 cycles NFock= 3 Conv=0.49D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000137 0.000005649 0.000002203 2 9 0.000002878 0.000004275 0.000002000 3 9 -0.000002728 -0.000002385 -0.000001245 4 8 -0.000001049 -0.000001336 -0.000000640 5 7 0.000004711 -0.000001240 0.000000080 6 7 0.000004661 -0.000003709 -0.000000819 7 7 0.000007350 -0.000003114 -0.000000287 8 7 -0.000001415 0.000001249 0.000000255 9 7 -0.000003601 -0.000007452 -0.000003281 10 6 0.000006155 -0.000004669 -0.000001023 11 6 0.000006395 -0.000000855 0.000000394 12 6 0.000003094 0.000000546 0.000000608 13 6 0.000000263 0.000000757 0.000000358 14 6 -0.000001130 0.000003145 0.000001081 15 6 -0.000004020 0.000003371 0.000000802 16 6 -0.000000934 0.000003162 0.000001097 17 6 -0.000000291 0.000004020 0.000001488 18 6 -0.000001147 0.000001701 0.000000561 19 6 -0.000003376 -0.000005758 -0.000002816 20 6 -0.000001613 -0.000000249 -0.000000299 21 6 -0.000000862 -0.000000052 -0.000000062 22 6 -0.000001259 -0.000001927 -0.000000939 23 6 -0.000002619 -0.000004005 -0.000001828 24 6 -0.000003452 -0.000004227 -0.000001894 25 6 -0.000002839 -0.000002391 -0.000001253 26 6 0.000000185 0.000000848 0.000000352 27 6 -0.000001222 -0.000000852 -0.000000510 28 6 -0.000001337 -0.000000733 -0.000000431 29 6 -0.000000047 0.000001027 0.000000389 30 6 0.000001369 0.000002742 0.000001196 31 6 0.000001395 0.000002649 0.000001189 32 1 0.000006547 -0.000006662 -0.000001749 33 1 0.000006823 0.000000877 0.000001179 34 1 -0.000001322 -0.000001167 -0.000000620 35 1 -0.000000119 0.000004743 0.000001807 36 1 0.000000120 0.000004820 0.000001871 37 1 0.000000142 0.000001563 0.000000613 38 1 -0.000000801 -0.000001693 -0.000000775 39 1 -0.000004452 -0.000005813 -0.000002793 40 1 -0.000003508 -0.000002517 -0.000001417 41 1 -0.000002287 -0.000002234 -0.000001144 42 1 -0.000000176 0.000001064 0.000000388 43 1 0.000002412 0.000004145 0.000001896 44 1 0.000004044 0.000002337 0.000001394 45 1 0.000003120 0.000000069 0.000000422 46 1 -0.000005020 0.000001763 0.000000061 47 1 -0.000004965 0.000005024 0.000001321 48 1 -0.000004212 0.000003492 0.000000821 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007452 RMS 0.000002782 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 0.000000028 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= -3.96D-11 DEPred=-1.12D-11 R= 3.54D+00 Trust test= 3.54D+00 RLast= 6.13D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00223 0.00233 0.00284 0.00344 0.00687 Eigenvalues --- 0.00845 0.01133 0.01350 0.01687 0.01774 Eigenvalues --- 0.01829 0.01887 0.01952 0.02112 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02239 0.02241 Eigenvalues --- 0.02251 0.02257 0.02272 0.02281 0.02282 Eigenvalues --- 0.02298 0.02313 0.02315 0.02324 0.02550 Eigenvalues --- 0.02579 0.02659 0.03169 0.03827 0.04715 Eigenvalues --- 0.04834 0.04968 0.05389 0.05447 0.05603 Eigenvalues --- 0.05697 0.05943 0.05979 0.06550 0.06917 Eigenvalues --- 0.07559 0.08296 0.08477 0.09611 0.12744 Eigenvalues --- 0.15141 0.15545 0.15774 0.15896 0.15984 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16016 Eigenvalues --- 0.16032 0.16080 0.16160 0.16444 0.17094 Eigenvalues --- 0.19182 0.19471 0.20695 0.22058 0.22261 Eigenvalues --- 0.22815 0.22897 0.23100 0.23627 0.24036 Eigenvalues --- 0.24239 0.24642 0.24946 0.24995 0.25072 Eigenvalues --- 0.25204 0.25725 0.25846 0.26343 0.26420 Eigenvalues --- 0.29513 0.30047 0.30508 0.31409 0.32629 Eigenvalues --- 0.33722 0.34197 0.34825 0.34956 0.35000 Eigenvalues --- 0.35078 0.35151 0.35378 0.35845 0.35949 Eigenvalues --- 0.35984 0.35996 0.36035 0.36093 0.36183 Eigenvalues --- 0.36406 0.36491 0.36611 0.37148 0.38512 Eigenvalues --- 0.39150 0.40206 0.41452 0.42326 0.42916 Eigenvalues --- 0.43226 0.43874 0.46119 0.46352 0.46881 Eigenvalues --- 0.47194 0.47432 0.47630 0.47992 0.48336 Eigenvalues --- 0.48841 0.49436 0.50458 0.52220 0.52767 Eigenvalues --- 0.53479 0.53906 0.54561 0.55811 0.60179 Eigenvalues --- 0.63615 0.67427 1.29006 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-1.37818070D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23416818D-03 Skip linear search -- no minimum in search direction. 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 3.27146 -0.00000 0.00000 -0.00000 -0.00000 3.27145 R2 3.23498 -0.00000 0.00000 0.00000 0.00000 3.23498 R3 2.56207 0.00000 0.00000 0.00000 0.00000 2.56207 R4 2.53989 -0.00000 0.00000 -0.00000 -0.00000 2.53989 R5 2.65512 0.00000 0.00000 -0.00000 -0.00000 2.65512 R6 1.83791 -0.00000 0.00000 0.00000 0.00000 1.83791 R7 2.54863 0.00000 0.00000 0.00000 0.00000 2.54863 R8 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R9 2.72579 0.00000 0.00000 -0.00000 -0.00000 2.72579 R10 2.49241 -0.00000 0.00000 -0.00000 -0.00000 2.49241 R11 2.56234 -0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49187 -0.00000 0.00000 -0.00000 -0.00000 2.49187 R13 2.45953 0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60092 0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19096 0.00000 0.00000 0.00000 0.00000 2.19096 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92501 -0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05480 0.00000 0.00000 0.00000 0.00000 2.05480 R21 2.94839 0.00000 0.00000 0.00000 0.00000 2.94839 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 -0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05907 0.00000 0.00000 -0.00000 -0.00000 2.05907 R26 2.05670 0.00000 0.00000 -0.00000 -0.00000 2.05670 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58397 0.00000 0.00000 -0.00000 -0.00000 2.58397 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69667 -0.00000 0.00000 -0.00000 -0.00000 2.69667 R33 2.64352 0.00000 0.00000 -0.00000 -0.00000 2.64352 R34 2.64236 0.00000 0.00000 0.00000 0.00000 2.64236 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64087 -0.00000 0.00000 -0.00000 -0.00000 2.64087 R40 2.61221 -0.00000 0.00000 -0.00000 -0.00000 2.61221 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62874 0.00000 0.00000 0.00000 0.00000 2.62874 R44 2.62672 0.00000 0.00000 0.00000 0.00000 2.62672 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85433 -0.00000 0.00000 0.00000 0.00000 1.85433 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12737 0.00000 0.00000 0.00000 0.00000 2.12737 A5 2.23743 -0.00000 0.00000 0.00000 0.00000 2.23743 A6 1.78478 -0.00000 0.00000 -0.00000 -0.00000 1.78478 A7 1.78531 0.00000 0.00000 0.00000 0.00000 1.78531 A8 1.95806 -0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01154 0.00000 0.00000 0.00000 0.00000 2.01154 A10 2.12122 -0.00000 0.00000 0.00000 0.00000 2.12122 A11 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13894 0.00000 0.00000 -0.00000 -0.00000 2.13894 A14 2.21680 0.00000 0.00000 0.00000 0.00000 2.21680 A15 1.97138 0.00000 0.00000 0.00000 0.00000 1.97138 A16 1.87805 -0.00000 0.00000 0.00000 0.00000 1.87805 A17 1.88557 -0.00000 0.00000 -0.00000 -0.00000 1.88557 A18 1.93271 -0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89846 0.00000 0.00000 0.00000 0.00000 1.89846 A21 1.91363 0.00000 0.00000 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3.14144 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12265 -0.00000 0.00000 -0.00000 -0.00000 3.12265 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-6.981195D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902556 8.103173 6.706901 2 9 0 -1.698146 11.030760 3.033304 3 9 0 2.321068 9.169925 -0.074325 4 8 0 1.177347 8.315355 4.492196 5 7 0 1.079657 11.286628 4.980822 6 7 0 2.365374 11.070334 5.325898 7 7 0 2.158749 13.024927 4.211953 8 7 0 -0.480471 7.326284 6.511768 9 7 0 3.576950 4.014927 12.028656 10 6 0 2.968328 12.140043 4.844502 11 6 0 0.977421 12.448240 4.315437 12 6 0 0.046899 10.313789 5.240811 13 6 0 0.063489 9.133612 4.239443 14 6 0 -1.258088 8.319200 4.395837 15 6 0 -1.262390 7.089512 3.487067 16 6 0 -1.427845 7.895336 5.824283 17 6 0 -2.170504 7.374885 8.072269 18 6 0 -0.877180 7.027862 7.795472 19 6 0 2.820675 4.525105 11.313118 20 6 0 0.069116 6.385340 8.712502 21 6 0 -0.209271 6.270948 10.078634 22 6 0 0.686444 5.660022 10.934121 23 6 0 1.889785 5.153191 10.432590 24 6 0 2.181264 5.264663 9.070389 25 6 0 1.275626 5.875331 8.223209 26 6 0 0.192689 9.629690 2.811837 27 6 0 1.221301 9.171737 1.994942 28 6 0 1.317619 9.628088 0.693561 29 6 0 0.423890 10.533465 0.153337 30 6 0 -0.604500 11.000346 0.960152 31 6 0 -0.698088 10.542379 2.259007 32 1 0 4.028991 12.289420 4.960900 33 1 0 0.037740 12.824078 3.946385 34 1 0 0.992102 7.854254 5.328250 35 1 0 -2.085126 8.974982 4.125258 36 1 0 -2.727336 7.232249 8.981994 37 1 0 -1.127394 6.672911 10.482569 38 1 0 0.464642 5.578261 11.988086 39 1 0 3.110502 4.871980 8.683977 40 1 0 1.494757 5.956411 7.169144 41 1 0 1.937722 8.464939 2.381638 42 1 0 0.534355 10.864923 -0.868193 43 1 0 -1.329103 11.713517 0.596331 44 1 0 -0.907574 10.831507 5.209350 45 1 0 0.199074 9.921001 6.243255 46 1 0 -0.411918 6.452174 3.721643 47 1 0 -2.177878 6.517976 3.627584 48 1 0 -1.197567 7.387334 2.442092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849400 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647101 4.215477 4.784506 0.000000 5 N 5.382541 3.402129 5.619257 3.012766 0.000000 6 N 6.201798 4.665806 5.725027 3.113900 1.348677 7 N 7.487673 4.499062 5.767111 4.818895 2.185701 8 N 2.551103 5.225474 7.390822 2.793796 4.523506 9 N 9.328388 12.568409 13.214893 9.002778 10.430056 10 C 7.364246 5.127078 5.782336 4.237920 2.077012 11 C 6.297058 3.288127 5.641166 4.141492 1.342585 12 C 3.966803 2.903845 5.893297 2.414969 1.442428 13 C 3.993442 2.856099 4.868940 1.405029 2.493534 14 C 2.844636 3.066383 5.789339 2.437344 3.822680 15 C 3.752997 3.991143 5.463772 2.909518 5.033117 16 C 1.731179 4.206365 7.104400 2.955994 4.301145 17 C 1.711879 6.243373 9.474354 4.990943 5.951665 18 C 2.538391 6.274984 8.760761 4.097604 5.467042 19 C 8.171608 11.458561 12.308445 7.974429 9.425885 20 C 3.975452 7.546949 9.488601 4.771177 6.242535 21 C 4.688221 8.631873 10.857683 6.108241 7.266778 22 C 6.059644 9.846522 11.669503 6.984997 8.200918 23 C 6.749050 10.107844 11.256795 6.767211 8.246037 24 C 6.283982 9.205655 9.944667 5.592354 7.362210 25 C 4.971888 7.896637 8.988680 4.459130 6.311387 26 C 5.204067 2.363749 3.615427 2.349602 2.869956 27 C 6.352211 3.613493 2.343365 2.640378 3.661735 28 C 7.503032 4.066538 1.344051 4.021512 4.603041 29 C 7.740850 3.611724 2.347415 4.930862 4.929696 30 C 6.833725 2.344130 3.602712 4.781159 4.368539 31 C 5.531109 1.355791 4.055043 3.669335 3.335050 32 H 8.283691 6.172516 6.164556 4.913730 3.115215 33 H 6.209085 2.657632 5.893431 4.682434 2.125889 34 H 4.138961 4.753357 5.717076 0.972583 3.451023 35 H 2.844841 2.359734 6.090078 3.348653 4.011427 36 H 2.442388 7.132659 10.547886 6.047971 6.851318 37 H 4.410501 8.649171 11.383101 6.625257 7.511769 38 H 6.753082 10.704930 12.721955 8.011742 9.058997 39 H 7.106779 9.642810 9.787921 5.758902 7.680195 40 H 4.915141 7.283462 7.967265 3.582097 5.776874 41 H 6.501312 4.497515 2.583741 2.248332 3.931152 42 H 8.764797 4.498138 2.587584 5.970553 5.889496 43 H 7.269760 2.557575 4.499266 5.745220 5.020769 44 H 3.696812 2.323765 6.411100 3.345478 2.051449 45 H 3.624855 3.890346 6.706624 2.569305 2.057692 46 H 4.223842 4.805377 5.409691 2.567286 5.213662 47 H 3.538390 4.576957 6.401365 3.903288 5.931511 48 H 4.648441 3.724871 4.678758 3.271752 5.180288 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850054 6.687986 0.000000 9 N 9.806816 12.012171 7.606826 0.000000 10 C 1.318929 1.355934 6.151931 10.862780 0.000000 11 C 2.201379 1.318640 5.760534 11.720583 2.082932 12 C 2.440272 3.587302 3.289169 9.910184 3.467998 13 C 3.198428 4.419638 2.953944 9.960782 4.224074 14 C 4.643622 5.818287 2.463276 10.008210 5.715132 15 C 5.691126 6.889036 3.133094 10.287421 6.726772 16 C 4.971670 6.463434 1.301527 8.865652 6.189010 17 C 6.463209 8.097373 2.300812 7.744388 7.715750 18 C 5.740603 7.617301 1.376347 6.843748 7.044895 19 C 8.882236 11.095570 6.465071 1.159408 9.992601 20 C 6.220213 8.288886 2.455739 5.377791 7.515547 21 C 7.228513 9.254281 3.729588 4.819511 8.481718 22 C 7.971350 10.079536 4.867785 3.501338 9.180474 23 C 7.830521 10.036578 5.070828 2.586425 9.011441 24 C 6.910927 9.155687 4.228670 3.501589 8.108540 25 C 6.047314 8.245411 2.849241 4.820646 7.316249 26 C 3.621673 4.165735 4.410023 11.310549 4.258846 27 C 4.001105 4.543239 5.167537 11.524634 4.470228 28 C 4.963508 4.962368 6.510219 12.848989 5.124946 29 C 5.550944 5.068479 7.178685 13.908858 5.573355 30 C 5.280605 4.723207 6.658419 13.740174 5.399276 31 C 4.366847 4.258939 5.336346 12.503184 4.762343 32 H 2.094521 2.144691 6.882816 10.891499 1.077437 33 H 3.224369 2.146985 6.088963 12.467969 3.140519 34 H 3.497005 5.416922 1.961616 8.143544 4.744202 35 H 5.063495 5.866860 3.314898 10.914437 6.006023 36 H 7.350756 8.954454 3.340548 7.705668 8.581716 37 H 7.624172 9.511439 4.075864 5.620152 8.857328 38 H 8.840836 10.899132 5.825709 3.483119 10.017794 39 H 7.088829 9.347480 4.861810 3.484105 8.221102 40 H 5.505246 7.690890 2.492032 5.632028 6.768506 41 H 3.954698 4.918577 4.919569 10.749634 4.542492 42 H 6.462321 5.754316 8.247160 14.916720 6.339167 43 H 6.035864 5.192074 7.413527 14.629959 6.057788 44 H 3.283718 3.899773 3.763680 10.633891 4.107066 45 H 2.618275 4.195339 2.695633 8.930992 3.814370 46 H 5.622667 7.074590 2.924648 9.531931 6.711089 47 H 6.652020 7.841443 3.442829 10.486244 7.718287 48 H 5.880082 6.795566 4.132821 11.228149 6.761249 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439158 1.547846 0.000000 14 C 4.696056 2.528904 1.560223 0.000000 15 C 5.866764 3.896899 2.549976 1.529057 0.000000 16 C 5.365712 2.892097 2.503822 1.499645 2.477763 17 C 7.054230 4.644479 4.772253 3.903893 4.682968 18 C 6.703037 4.263512 4.238442 3.656523 4.326032 19 C 10.730387 8.836040 8.881289 8.881455 9.192099 20 C 7.544400 5.242694 5.249885 4.912726 5.438193 21 C 8.531215 6.309890 6.508871 6.131030 6.725167 22 C 9.485333 7.381079 7.567867 7.321310 7.829432 23 C 9.563980 7.548680 7.585129 7.508335 7.869298 24 C 8.698424 6.686916 6.541542 6.558259 6.808987 25 C 7.652630 5.486745 5.287349 5.200093 5.508793 26 C 3.289505 2.527679 1.516853 2.516187 3.004279 27 C 4.022393 3.635818 2.525820 3.555065 3.568027 28 C 4.602931 4.770995 3.793498 4.696201 4.572142 29 C 4.614741 5.106151 4.334252 5.072557 5.081152 30 C 3.982061 4.384030 3.832056 4.406774 4.702418 31 C 3.266273 3.081950 2.546910 3.134034 3.707945 32 H 3.123128 4.454047 5.119065 6.635899 7.563726 33 H 1.077244 2.824390 3.702173 4.709045 5.898013 34 H 4.704329 2.636354 1.919526 2.479703 3.009572 35 H 4.634532 2.753614 2.157487 1.089612 2.153875 36 H 7.918873 5.584686 5.821999 4.936900 5.688644 37 H 8.707365 6.489297 6.815414 6.306794 7.009196 38 H 10.311600 8.253814 8.534806 8.253653 8.805331 39 H 9.001883 7.131223 6.870202 7.025386 7.144754 40 H 7.110213 4.980111 4.552613 4.566416 4.737454 41 H 4.530832 3.894654 2.722372 3.780402 3.654379 42 H 5.438126 6.153153 5.413603 6.115846 6.037409 43 H 4.437524 5.042204 4.676269 5.095359 5.453643 44 H 2.639340 1.086296 2.183238 2.663897 4.134571 45 H 3.272498 1.087351 2.157227 2.846408 4.213050 46 H 6.183500 4.174979 2.772046 2.157853 1.088361 47 H 6.752562 4.686185 3.498522 2.163477 1.088354 48 H 5.818313 4.236232 2.805392 2.165446 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715938 6.598198 5.684343 0.000000 20 C 3.586473 2.530809 1.466033 4.218383 0.000000 21 C 4.714135 3.015065 2.496367 3.708435 1.398893 22 C 5.964670 4.392392 3.763910 2.446757 2.417182 23 C 6.305753 5.195478 4.257332 1.427017 2.791367 24 C 5.521169 4.938336 3.753446 2.446555 2.417678 25 C 4.140534 3.761284 2.479084 3.709155 1.398279 26 C 3.835224 6.192008 5.722827 10.258405 6.734903 27 C 4.828150 7.187970 6.530389 10.534591 7.363230 28 C 6.071598 8.466950 7.874989 11.877483 8.739427 29 C 6.522904 8.911621 8.507895 12.899058 9.517989 30 C 5.829129 8.135019 7.910536 12.682448 9.047153 31 C 4.500064 6.781964 6.560210 11.426557 7.714737 32 H 7.059070 8.501001 7.732355 10.104221 8.038239 33 H 5.474207 7.182824 7.017740 11.440561 8.010881 34 H 2.470604 4.214441 3.203799 7.088410 3.802996 35 H 2.117625 4.259870 4.326763 9.774130 5.691205 36 H 3.478434 1.076107 2.207416 6.598726 2.934284 37 H 4.825373 2.718528 2.721963 4.570572 2.155798 38 H 6.851482 5.050295 4.634634 2.667510 3.396655 39 H 6.157526 5.876032 4.619402 2.667715 3.397220 40 H 3.756286 4.032598 2.677009 4.580308 2.144386 41 H 4.848019 7.102747 6.268849 9.801696 6.920713 42 H 7.580100 9.971383 9.579905 13.921383 10.586446 43 H 6.474545 8.684545 8.601584 13.555200 9.809012 44 H 3.044655 4.662567 4.599638 9.535540 5.744075 45 H 2.631677 3.929745 3.455135 7.854426 4.314507 46 H 2.745163 4.782464 4.140528 8.473119 5.014433 47 H 2.699103 4.526541 4.395804 9.382138 5.560843 48 H 3.427872 5.713637 5.374993 10.150553 6.475069 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782773 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015551 9.053924 8.999725 7.885261 6.674646 27 C 8.706733 9.619102 9.369605 8.139331 7.047024 28 C 10.083718 11.000590 10.733161 9.484545 8.413117 29 C 10.820419 11.834047 11.694411 10.505353 9.356628 30 C 10.279598 11.387082 11.407794 10.316708 9.085848 31 C 8.923600 10.050469 10.126593 9.085145 7.826147 32 H 8.965270 9.528950 9.243449 8.345609 7.704817 33 H 8.978252 10.028607 10.214864 9.380557 8.252797 34 H 5.149399 6.027758 5.844302 4.703582 3.518140 35 H 6.802449 8.064190 8.377854 7.511515 6.139681 36 H 2.909874 4.235161 5.267306 5.289003 4.294261 37 H 1.080596 2.125994 3.378671 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399719 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383976 2.136478 1.079651 41 H 8.286551 9.087255 8.705619 7.418926 6.424048 42 H 11.894983 12.899951 12.734550 11.526084 10.397071 43 H 10.990435 12.148133 12.253616 11.212495 9.951798 44 H 6.707924 7.877699 8.206748 7.445688 6.197852 45 H 5.310345 6.355918 6.568185 5.796830 4.631050 46 H 6.362802 7.338511 7.212628 6.061671 4.841967 47 H 6.749259 7.894676 8.044665 7.084986 5.784414 48 H 7.780734 8.868351 8.852750 7.736701 6.467159 26 27 28 29 30 26 C 0.000000 27 C 1.391072 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390003 2.373276 2.711019 2.385951 1.380404 32 H 5.139051 5.138091 5.713528 6.260415 6.255952 33 H 3.393424 4.306801 4.736381 4.447834 3.557535 34 H 3.181755 3.591551 4.973207 5.854978 5.614919 35 H 2.709642 3.938200 4.876655 4.949767 4.038842 36 H 7.234992 8.256649 9.528894 9.938483 9.113448 37 H 8.326180 9.154251 10.513602 11.135681 10.472656 38 H 10.034519 10.646527 12.028921 12.830315 12.335209 39 H 8.101324 8.173138 9.470044 10.584995 10.536393 40 H 5.845894 6.097989 7.446191 8.444982 8.270413 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898795 4.197542 5.176104 5.236878 4.263337 45 H 3.443767 4.433341 5.668866 6.124766 5.451779 46 H 3.360045 3.611776 4.716673 5.485282 5.324358 47 H 3.995972 4.611115 5.522660 5.913014 5.448151 48 H 2.664148 3.038907 3.795326 4.214933 3.949902 31 32 33 34 35 31 C 0.000000 32 H 5.718186 0.000000 33 H 2.931695 4.152732 0.000000 34 H 4.416221 5.387795 5.245904 0.000000 35 H 2.804194 7.004729 4.399329 3.488919 0.000000 36 H 7.763592 9.348376 8.016955 5.250805 5.199753 37 H 9.098574 9.413942 9.050751 5.696915 6.828776 38 H 10.984051 10.350149 10.832962 7.057746 8.936615 39 H 9.377581 8.350051 9.753077 4.964119 8.038102 40 H 7.067469 7.169776 7.724890 2.691349 5.585031 41 H 3.358316 5.064845 5.006042 3.154307 4.414029 42 H 3.376734 6.944062 5.221597 6.904315 5.947110 43 H 2.129375 6.934717 3.784768 6.532455 4.530394 44 H 2.971869 5.153340 2.541464 3.533686 2.451238 45 H 4.131010 4.682105 3.705333 2.395323 3.255523 46 H 4.353272 7.438472 6.391703 2.553094 3.054028 47 H 4.500955 8.579774 6.691601 3.837536 2.508617 48 H 3.199579 7.595508 5.774692 3.652749 2.478192 36 37 38 39 40 36 H 0.000000 37 H 2.263713 0.000000 38 H 4.686255 2.449371 0.000000 39 H 6.303970 4.943486 4.291451 0.000000 40 H 4.768674 4.285771 4.942301 2.466038 0.000000 41 H 8.176000 8.844850 10.138378 7.348758 5.423020 42 H 10.993686 12.213688 13.900992 11.567016 9.466501 43 H 9.610212 11.098923 13.062579 11.485937 9.182610 44 H 5.522593 6.719306 8.685092 7.983353 5.777417 45 H 4.826381 5.502853 7.206455 6.318715 4.272475 46 H 5.800084 6.802260 8.358598 6.287226 3.970699 47 H 5.429715 6.936738 8.818388 7.499559 5.132860 48 H 6.718226 8.072459 9.857062 7.990469 5.625048 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517424 0.000000 44 H 4.657500 6.246343 4.715461 0.000000 45 H 4.478292 7.181650 6.118512 1.767101 0.000000 46 H 3.371594 6.436954 6.187935 4.651613 4.331813 47 H 4.720297 6.816463 6.074747 4.766781 4.906345 48 H 3.315859 5.104035 4.705316 4.427656 4.776915 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389120 0.0704131 0.0657430 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6405090573 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6006572180 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= 0.000001 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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1665. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 2938 2486. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1665. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2209 2098. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000045 0.000005650 0.000002187 2 9 0.000002917 0.000004268 0.000001980 3 9 -0.000002669 -0.000002418 -0.000001294 4 8 -0.000001004 -0.000001294 -0.000000686 5 7 0.000004813 -0.000001180 0.000000087 6 7 0.000004503 -0.000003721 -0.000000877 7 7 0.000007381 -0.000002991 -0.000000238 8 7 -0.000001526 0.000001281 0.000000327 9 7 -0.000003666 -0.000007400 -0.000003330 10 6 0.000006183 -0.000004695 -0.000001077 11 6 0.000006355 -0.000001070 0.000000471 12 6 0.000003153 0.000000582 0.000000612 13 6 0.000000121 0.000000739 0.000000269 14 6 -0.000001081 0.000003217 0.000001066 15 6 -0.000004034 0.000003395 0.000000811 16 6 -0.000000781 0.000003100 0.000001178 17 6 -0.000000255 0.000003969 0.000001500 18 6 -0.000001004 0.000001703 0.000000477 19 6 -0.000003017 -0.000005991 -0.000002499 20 6 -0.000001637 -0.000000259 -0.000000303 21 6 -0.000000905 -0.000000019 -0.000000200 22 6 -0.000001553 -0.000001834 -0.000000848 23 6 -0.000002675 -0.000003975 -0.000001869 24 6 -0.000003379 -0.000004169 -0.000002183 25 6 -0.000002998 -0.000002288 -0.000001297 26 6 0.000000169 0.000000860 0.000000368 27 6 -0.000001262 -0.000000852 -0.000000446 28 6 -0.000001396 -0.000000692 -0.000000408 29 6 -0.000000044 0.000001034 0.000000373 30 6 0.000001362 0.000002739 0.000001252 31 6 0.000001411 0.000002633 0.000001179 32 1 0.000006567 -0.000006660 -0.000001765 33 1 0.000006822 0.000000920 0.000001197 34 1 -0.000001344 -0.000001230 -0.000000559 35 1 -0.000000112 0.000004726 0.000001805 36 1 0.000000104 0.000004833 0.000001874 37 1 0.000000163 0.000001505 0.000000615 38 1 -0.000000798 -0.000001731 -0.000000725 39 1 -0.000004385 -0.000005814 -0.000002783 40 1 -0.000003481 -0.000002506 -0.000001370 41 1 -0.000002282 -0.000002251 -0.000001155 42 1 -0.000000176 0.000001066 0.000000384 43 1 0.000002426 0.000004144 0.000001895 44 1 0.000004044 0.000002337 0.000001394 45 1 0.000003116 0.000000082 0.000000413 46 1 -0.000005011 0.000001756 0.000000063 47 1 -0.000004967 0.000005013 0.000001318 48 1 -0.000004215 0.000003488 0.000000816 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007400 RMS 0.000002781 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 0.000000040 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= 3.55D-11 DEPred=-6.98D-12 R=-5.08D+00 Trust test=-5.08D+00 RLast= 6.89D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00178 0.00235 0.00309 0.00348 0.00687 Eigenvalues --- 0.00846 0.01138 0.01357 0.01687 0.01777 Eigenvalues --- 0.01831 0.01893 0.01952 0.02112 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02239 0.02241 Eigenvalues --- 0.02252 0.02257 0.02272 0.02282 0.02282 Eigenvalues --- 0.02298 0.02313 0.02315 0.02324 0.02558 Eigenvalues --- 0.02579 0.02664 0.03169 0.03848 0.04717 Eigenvalues --- 0.04836 0.04970 0.05388 0.05452 0.05603 Eigenvalues --- 0.05697 0.05956 0.05980 0.06557 0.06977 Eigenvalues --- 0.07574 0.08319 0.08496 0.09612 0.12755 Eigenvalues --- 0.15136 0.15565 0.15791 0.15896 0.15984 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16018 Eigenvalues --- 0.16032 0.16081 0.16160 0.16452 0.17086 Eigenvalues --- 0.19180 0.19483 0.20674 0.22058 0.22259 Eigenvalues --- 0.22833 0.22899 0.23105 0.23628 0.24033 Eigenvalues --- 0.24242 0.24637 0.24946 0.24998 0.25071 Eigenvalues --- 0.25204 0.25722 0.25853 0.26394 0.26434 Eigenvalues --- 0.29544 0.30053 0.30529 0.31413 0.32632 Eigenvalues --- 0.33736 0.34186 0.34832 0.34958 0.35002 Eigenvalues --- 0.35081 0.35158 0.35379 0.35847 0.35950 Eigenvalues --- 0.35985 0.35996 0.36036 0.36093 0.36185 Eigenvalues --- 0.36406 0.36491 0.36613 0.37158 0.38509 Eigenvalues --- 0.39154 0.40196 0.41524 0.42331 0.42916 Eigenvalues --- 0.43228 0.43883 0.46116 0.46349 0.46882 Eigenvalues --- 0.47210 0.47439 0.47631 0.47989 0.48341 Eigenvalues --- 0.48840 0.49440 0.50478 0.52233 0.52770 Eigenvalues --- 0.53503 0.53904 0.54573 0.55810 0.60180 Eigenvalues --- 0.63641 0.67408 1.29063 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-3.39164988D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.78417225D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004666 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27145 0.00000 0.00000 0.00000 0.00000 3.27146 R2 3.23498 -0.00000 0.00000 -0.00000 -0.00000 3.23498 R3 2.56207 -0.00000 0.00000 -0.00000 -0.00000 2.56207 R4 2.53989 0.00000 0.00000 0.00000 0.00000 2.53989 R5 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R6 1.83791 0.00000 0.00000 0.00000 0.00000 1.83791 R7 2.54863 -0.00000 0.00000 -0.00000 -0.00000 2.54863 R8 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R9 2.72579 0.00000 0.00000 0.00000 0.00000 2.72579 R10 2.49241 0.00000 0.00000 0.00000 0.00000 2.49241 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49187 0.00000 0.00000 0.00000 0.00000 2.49187 R13 2.45953 -0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60092 -0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19096 -0.00000 0.00000 -0.00000 -0.00000 2.19096 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05480 -0.00000 0.00000 -0.00000 -0.00000 2.05480 R21 2.94839 -0.00000 0.00000 -0.00000 -0.00000 2.94839 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05907 -0.00000 0.00000 0.00000 0.00000 2.05907 R26 2.05670 0.00000 0.00000 0.00000 0.00000 2.05670 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58397 0.00000 0.00000 0.00000 0.00000 2.58397 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 -0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69667 0.00000 0.00000 0.00000 0.00000 2.69667 R33 2.64352 -0.00000 0.00000 0.00000 0.00000 2.64352 R34 2.64236 -0.00000 0.00000 -0.00000 -0.00000 2.64236 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64087 0.00000 0.00000 0.00000 0.00000 2.64087 R40 2.61221 0.00000 0.00000 0.00000 0.00000 2.61221 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62874 -0.00000 0.00000 -0.00000 -0.00000 2.62874 R44 2.62672 0.00000 0.00000 -0.00000 -0.00000 2.62672 R45 2.61242 0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 -0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85433 0.00000 0.00000 -0.00000 -0.00000 1.85433 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12737 -0.00000 0.00000 0.00000 0.00000 2.12737 A5 2.23743 -0.00000 0.00000 -0.00000 -0.00000 2.23743 A6 1.78478 -0.00000 0.00000 -0.00000 -0.00000 1.78478 A7 1.78531 -0.00000 0.00000 -0.00000 -0.00000 1.78531 A8 1.95806 -0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01154 -0.00000 0.00000 0.00000 0.00000 2.01154 A10 2.12122 0.00000 0.00000 0.00000 0.00000 2.12122 A11 2.15040 0.00000 0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13894 0.00000 0.00000 0.00000 0.00000 2.13895 A14 2.21680 -0.00000 0.00000 -0.00000 -0.00000 2.21680 A15 1.97138 -0.00000 0.00000 0.00000 0.00000 1.97138 A16 1.87805 0.00000 0.00000 -0.00000 -0.00000 1.87805 A17 1.88557 0.00000 0.00000 0.00000 0.00000 1.88557 A18 1.93271 0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89846 -0.00000 0.00000 -0.00000 -0.00000 1.89845 A21 1.91363 -0.00000 0.00000 0.00000 0.00000 1.91363 A22 1.92782 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A23 1.86737 0.00000 0.00000 -0.00000 -0.00000 1.86737 A24 1.90082 0.00000 0.00000 0.00000 0.00000 1.90082 A25 1.93953 0.00000 0.00000 -0.00000 -0.00000 1.93953 A26 1.91474 -0.00000 0.00000 0.00000 0.00000 1.91474 A27 1.94185 -0.00000 0.00000 -0.00000 -0.00000 1.94185 A28 1.91654 0.00000 0.00000 0.00000 0.00000 1.91654 A29 1.87955 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91611 -0.00000 0.00000 -0.00000 -0.00000 1.91611 A31 1.91165 0.00000 0.00000 -0.00000 -0.00000 1.91165 A32 1.89729 -0.00000 0.00000 -0.00000 -0.00000 1.89729 A33 1.91840 -0.00000 0.00000 -0.00000 -0.00000 1.91840 A34 1.92619 0.00000 0.00000 0.00000 0.00000 1.92619 A35 1.92875 0.00000 0.00000 -0.00000 -0.00000 1.92875 A36 1.89860 -0.00000 0.00000 0.00000 0.00000 1.89860 A37 1.89715 0.00000 0.00000 0.00000 0.00000 1.89715 A38 1.89412 -0.00000 0.00000 -0.00000 -0.00000 1.89412 A39 1.98586 0.00000 0.00000 -0.00000 -0.00000 1.98586 A40 2.15092 -0.00000 0.00000 -0.00000 -0.00000 2.15091 A41 2.14637 0.00000 0.00000 0.00000 0.00000 2.14637 A42 1.92942 0.00000 0.00000 0.00000 0.00000 1.92942 A43 2.10526 -0.00000 0.00000 -0.00000 -0.00000 2.10526 A44 2.24838 0.00000 0.00000 0.00000 0.00000 2.24839 A45 1.98931 0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08563 0.00000 0.00000 0.00000 0.00000 2.08563 A47 2.20822 -0.00000 0.00000 -0.00000 -0.00000 2.20822 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.09200 -0.00000 0.00000 0.00000 0.00000 2.09200 A50 2.07558 0.00000 0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09869 0.00000 0.00000 0.00000 0.00000 2.09869 A53 2.07607 -0.00000 0.00000 -0.00000 -0.00000 2.07607 A54 2.08995 -0.00000 0.00000 0.00000 0.00000 2.08995 A55 2.09985 0.00000 0.00000 -0.00000 -0.00000 2.09985 A56 2.09336 -0.00000 0.00000 -0.00000 -0.00000 2.09336 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09498 0.00000 0.00000 0.00000 0.00000 2.09498 A59 2.09444 -0.00000 0.00000 -0.00000 -0.00000 2.09444 A60 2.08976 -0.00000 0.00000 0.00000 0.00000 2.08976 A61 2.09333 -0.00000 0.00000 0.00000 0.00000 2.09333 A62 2.10009 0.00000 0.00000 -0.00000 -0.00000 2.10009 A63 2.10828 0.00000 0.00000 0.00000 0.00000 2.10828 A64 2.08216 0.00000 0.00000 0.00000 0.00000 2.08217 A65 2.09272 -0.00000 0.00000 -0.00000 -0.00000 2.09272 A66 2.10367 -0.00000 0.00000 0.00000 0.00000 2.10367 A67 2.13468 0.00000 0.00000 -0.00000 -0.00000 2.13468 A68 2.04482 -0.00000 0.00000 0.00000 0.00000 2.04482 A69 2.08939 0.00000 0.00000 -0.00000 -0.00000 2.08939 A70 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A71 2.10338 -0.00000 0.00000 -0.00000 -0.00000 2.10338 A72 2.06839 -0.00000 0.00000 -0.00000 -0.00000 2.06839 A73 2.07459 0.00000 0.00000 0.00000 0.00000 2.07459 A74 2.14020 0.00000 0.00000 0.00000 0.00000 2.14020 A75 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 A76 2.09992 0.00000 0.00000 0.00000 0.00000 2.09992 A77 2.12063 0.00000 0.00000 -0.00000 -0.00000 2.12063 A78 2.07782 0.00000 0.00000 0.00000 0.00000 2.07782 A79 2.12174 -0.00000 0.00000 -0.00000 -0.00000 2.12174 A80 2.08362 -0.00000 0.00000 0.00000 0.00000 2.08362 A81 2.07383 0.00000 0.00000 -0.00000 -0.00000 2.07383 A82 2.05767 -0.00000 0.00000 0.00000 0.00000 2.05767 A83 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 A85 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D1 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D2 3.13293 -0.00000 0.00000 -0.00001 -0.00001 3.13292 D3 0.00533 0.00000 0.00000 0.00000 0.00000 0.00533 D4 -3.12094 -0.00000 0.00000 -0.00000 -0.00000 -3.12095 D5 1.24346 0.00000 0.00000 -0.00001 -0.00001 1.24344 D6 -0.85138 -0.00000 0.00000 -0.00001 -0.00001 -0.85140 D7 -2.93462 0.00000 0.00000 -0.00001 -0.00001 -2.93464 D8 0.00645 -0.00000 0.00000 -0.00000 -0.00000 0.00645 D9 3.07608 -0.00000 0.00000 -0.00000 -0.00000 3.07608 D10 -0.00818 -0.00000 0.00000 -0.00000 -0.00000 -0.00818 D11 -3.13728 0.00000 0.00000 0.00000 0.00000 -3.13728 D12 -3.07202 -0.00000 0.00000 0.00000 0.00000 -3.07202 D13 0.08207 0.00000 0.00000 0.00000 0.00000 0.08207 D14 -1.34771 0.00000 0.00000 0.00003 0.00003 -1.34769 D15 2.79689 0.00000 0.00000 0.00003 0.00003 2.79691 D16 0.74990 0.00000 0.00000 0.00003 0.00003 0.74992 D17 1.70768 0.00000 0.00000 0.00002 0.00002 1.70770 D18 -0.43091 0.00000 0.00000 0.00003 0.00003 -0.43088 D19 -2.47790 0.00000 0.00000 0.00003 0.00003 -2.47787 D20 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00287 D21 3.13049 0.00000 0.00000 0.00000 0.00000 3.13049 D22 -0.00180 -0.00000 0.00000 -0.00000 -0.00000 -0.00180 D23 -3.13501 -0.00000 0.00000 -0.00000 -0.00000 -3.13501 D24 0.00589 0.00000 0.00000 0.00000 0.00000 0.00589 D25 3.13429 -0.00000 0.00000 0.00000 0.00000 3.13429 D26 -0.00628 0.00000 0.00000 -0.00000 -0.00000 -0.00628 D27 -3.13869 0.00000 0.00000 0.00001 0.00001 -3.13868 D28 0.01062 0.00000 0.00000 0.00000 0.00000 0.01062 D29 -3.13840 0.00000 0.00000 0.00000 0.00000 -3.13839 D30 1.24997 -0.00000 0.00000 0.00001 0.00001 1.24998 D31 -2.92198 -0.00000 0.00000 0.00001 0.00001 -2.92197 D32 -0.81078 0.00000 0.00000 0.00001 0.00001 -0.81077 D33 -2.92547 0.00000 0.00000 0.00001 0.00001 -2.92546 D34 -0.81423 -0.00000 0.00000 0.00001 0.00001 -0.81422 D35 1.29697 0.00000 0.00000 0.00001 0.00001 1.29698 D36 -0.84166 0.00000 0.00000 0.00001 0.00001 -0.84165 D37 1.26958 -0.00000 0.00000 0.00001 0.00001 1.26959 D38 -2.90241 0.00000 0.00000 0.00001 0.00001 -2.90240 D39 -0.98062 0.00000 0.00000 0.00000 0.00000 -0.98062 D40 1.14431 0.00000 0.00000 0.00000 0.00000 1.14431 D41 -3.07571 0.00000 0.00000 0.00000 0.00000 -3.07571 D42 -3.08315 0.00000 0.00000 -0.00000 -0.00000 -3.08315 D43 -0.95822 0.00000 0.00000 0.00000 0.00000 -0.95822 D44 1.10495 0.00000 0.00000 0.00000 0.00000 1.10495 D45 1.07372 -0.00000 0.00000 0.00000 0.00000 1.07372 D46 -3.08454 -0.00000 0.00000 0.00000 0.00000 -3.08454 D47 -1.02137 0.00000 0.00000 0.00000 0.00000 -1.02137 D48 0.08540 0.00000 0.00000 -0.00000 -0.00000 0.08540 D49 -3.06286 0.00000 0.00000 0.00000 0.00000 -3.06286 D50 2.17393 -0.00000 0.00000 0.00000 0.00000 2.17393 D51 -0.97433 -0.00000 0.00000 0.00000 0.00000 -0.97433 D52 -2.00625 0.00000 0.00000 0.00000 0.00000 -2.00625 D53 1.12867 0.00000 0.00000 0.00000 0.00000 1.12867 D54 1.02058 0.00000 0.00000 -0.00000 -0.00000 1.02058 D55 3.11468 0.00000 0.00000 -0.00000 -0.00000 3.11468 D56 -1.07334 0.00000 0.00000 -0.00000 -0.00000 -1.07335 D57 -1.10460 -0.00000 0.00000 -0.00000 -0.00000 -1.10460 D58 0.98950 -0.00000 0.00000 -0.00000 -0.00000 0.98950 D59 3.08466 -0.00000 0.00000 -0.00000 -0.00000 3.08466 D60 3.09657 0.00000 0.00000 -0.00000 -0.00000 3.09657 D61 -1.09252 0.00000 0.00000 -0.00000 -0.00000 -1.09252 D62 1.00264 0.00000 0.00000 -0.00000 -0.00000 1.00264 D63 2.29990 0.00000 0.00000 0.00004 0.00004 2.29994 D64 -0.85173 0.00000 0.00000 0.00003 0.00003 -0.85170 D65 -1.84305 0.00000 0.00000 0.00004 0.00004 -1.84301 D66 1.28851 0.00000 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3.13688 D85 0.00445 0.00000 0.00000 -0.00000 -0.00000 0.00445 D86 3.13881 0.00000 0.00000 0.00000 0.00000 3.13881 D87 -3.12359 0.00000 0.00000 -0.00000 -0.00000 -3.12359 D88 0.01076 -0.00000 0.00000 -0.00000 -0.00000 0.01076 D89 3.13788 -0.00000 0.00000 -0.00000 -0.00000 3.13788 D90 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D91 0.00350 -0.00000 0.00000 -0.00000 -0.00000 0.00350 D92 -3.13561 -0.00000 0.00000 -0.00000 -0.00000 -3.13561 D93 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D94 0.00355 -0.00000 0.00000 0.00000 0.00000 0.00355 D95 -0.00145 -0.00000 0.00000 0.00000 0.00000 -0.00145 D96 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D97 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D98 -3.13370 -0.00000 0.00000 -0.00000 -0.00000 -3.13370 D99 3.14001 0.00000 0.00000 0.00000 0.00000 3.14001 D100 0.00536 -0.00000 0.00000 0.00000 0.00000 0.00536 D101 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D102 -0.00917 0.00000 0.00000 0.00000 0.00000 -0.00917 D103 -0.00150 -0.00000 0.00000 0.00000 0.00000 -0.00150 D104 3.13875 0.00000 0.00000 0.00000 0.00000 3.13876 D105 0.02865 0.00000 0.00000 -0.00000 -0.00000 0.02865 D106 -3.13394 0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11940 0.00000 0.00000 -0.00000 -0.00000 -3.11940 D108 0.00120 -0.00000 0.00000 0.00000 0.00000 0.00120 D109 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D110 -0.00129 0.00000 0.00000 -0.00000 -0.00000 -0.00129 D111 0.00109 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D112 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D113 -3.13827 -0.00000 0.00000 -0.00000 -0.00000 -3.13827 D114 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D115 0.00435 -0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14157 -0.00000 0.00000 0.00000 0.00000 -3.14157 D117 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D118 3.13423 -0.00000 0.00000 0.00000 0.00000 3.13423 D119 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12265 -0.00000 0.00000 0.00000 0.00000 3.12265 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 0.00000 0.00000 -0.01617 D124 -3.13695 0.00000 0.00000 -0.00000 -0.00000 -3.13695 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 0.000047 0.000004 NO Predicted change in Energy=-2.166605D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902574 8.103132 6.706886 2 9 0 -1.698127 11.030781 3.033329 3 9 0 2.321041 9.169916 -0.074344 4 8 0 1.177341 8.315328 4.492179 5 7 0 1.079683 11.286608 4.980815 6 7 0 2.365410 11.070294 5.325842 7 7 0 2.158766 13.024915 4.211949 8 7 0 -0.480472 7.326292 6.511771 9 7 0 3.576960 4.014987 12.028687 10 6 0 2.968358 12.140008 4.844450 11 6 0 0.977436 12.448237 4.315460 12 6 0 0.046925 10.313773 5.240816 13 6 0 0.063493 9.133602 4.239441 14 6 0 -1.258093 8.319205 4.395839 15 6 0 -1.262416 7.089523 3.487060 16 6 0 -1.427849 7.895332 5.824282 17 6 0 -2.170523 7.374844 8.072254 18 6 0 -0.877189 7.027849 7.795469 19 6 0 2.820682 4.525151 11.313143 20 6 0 0.069110 6.385339 8.712505 21 6 0 -0.209310 6.270893 10.078626 22 6 0 0.686409 5.659982 10.934119 23 6 0 1.889787 5.153220 10.432607 24 6 0 2.181298 5.264747 9.070417 25 6 0 1.275656 5.875399 8.223230 26 6 0 0.192689 9.629687 2.811838 27 6 0 1.221288 9.171727 1.994931 28 6 0 1.317603 9.628086 0.693554 29 6 0 0.423883 10.533480 0.153343 30 6 0 -0.604496 11.000369 0.960169 31 6 0 -0.698080 10.542393 2.259021 32 1 0 4.029027 12.289372 4.960814 33 1 0 0.037747 12.824093 3.946449 34 1 0 0.992100 7.854233 5.328238 35 1 0 -2.085125 8.974998 4.125269 36 1 0 -2.727361 7.232193 8.981973 37 1 0 -1.127463 6.672799 10.482547 38 1 0 0.464580 5.578178 11.988075 39 1 0 3.110566 4.872117 8.684019 40 1 0 1.494814 5.956519 7.169174 41 1 0 1.937702 8.464916 2.381617 42 1 0 0.534345 10.864945 -0.868185 43 1 0 -1.329091 11.713553 0.596359 44 1 0 -0.907545 10.831497 5.209372 45 1 0 0.199112 9.920979 6.243256 46 1 0 -0.411950 6.452173 3.721625 47 1 0 -2.177910 6.517997 3.627579 48 1 0 -1.197597 7.387351 2.442087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849417 0.000000 3 F 8.626080 5.410560 0.000000 4 O 4.647113 4.215477 4.784506 0.000000 5 N 5.382584 3.402114 5.619251 3.012774 0.000000 6 N 6.201853 4.665780 5.724981 3.113895 1.348676 7 N 7.487711 4.499037 5.767119 4.818915 2.185701 8 N 2.551103 5.225465 7.390828 2.793795 4.523496 9 N 9.328389 12.568387 13.214915 9.002780 10.430022 10 C 7.364297 5.127048 5.782300 4.237926 2.077012 11 C 6.297089 3.288112 5.641192 4.141513 1.342585 12 C 3.966842 2.903843 5.893296 2.414970 1.442428 13 C 3.993458 2.856098 4.868940 1.405029 2.493535 14 C 2.844634 3.066383 5.789339 2.437342 3.822680 15 C 3.752973 3.991144 5.463771 2.909516 5.033117 16 C 1.731180 4.206365 7.104402 2.955996 4.301152 17 C 1.711879 6.243380 9.474359 4.990956 5.951700 18 C 2.538391 6.274981 8.760769 4.097612 5.467052 19 C 8.171609 11.458541 12.308466 7.974431 9.425855 20 C 3.975452 7.546939 9.488612 4.771182 6.242532 21 C 4.688219 8.631878 10.857707 6.108265 7.266813 22 C 6.059643 9.846520 11.669529 6.985017 8.200940 23 C 6.749052 10.107826 11.256813 6.767214 8.246014 24 C 6.283984 9.205624 9.944673 5.592337 7.362147 25 C 4.971891 7.896608 8.988682 4.459110 6.311327 26 C 5.204078 2.363748 3.615427 2.349602 2.869949 27 C 6.352216 3.613493 2.343365 2.640378 3.661731 28 C 7.503036 4.066538 1.344051 4.021512 4.603032 29 C 7.740855 3.611725 2.347415 4.930862 4.929682 30 C 6.833733 2.344130 3.602713 4.781159 4.368522 31 C 5.531120 1.355791 4.055043 3.669335 3.335035 32 H 8.283747 6.172482 6.164498 4.913732 3.115215 33 H 6.209104 2.657633 5.893490 4.682463 2.125890 34 H 4.138974 4.753355 5.717079 0.972583 3.451025 35 H 2.844841 2.359734 6.090076 3.348652 4.011423 36 H 2.442387 7.132668 10.547891 6.047986 6.851360 37 H 4.410497 8.649191 11.383133 6.625295 7.511843 38 H 6.753079 10.704936 12.721988 8.011771 9.059041 39 H 7.106782 9.642767 9.787918 5.758870 7.680097 40 H 4.915148 7.283421 7.967253 3.582048 5.776772 41 H 6.501316 4.497515 2.583740 2.248332 3.931154 42 H 8.764801 4.498138 2.587584 5.970553 5.889482 43 H 7.269768 2.557575 4.499266 5.745220 5.020751 44 H 3.696845 2.323768 6.411105 3.345478 2.051449 45 H 3.624911 3.890347 6.706619 2.569303 2.057694 46 H 4.223820 4.805377 5.409690 2.567283 5.213663 47 H 3.538351 4.576958 6.401364 3.903286 5.931510 48 H 4.648419 3.724873 4.678757 3.271750 5.180285 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850054 6.687980 0.000000 9 N 9.806800 12.012139 7.606829 0.000000 10 C 1.318929 1.355934 6.151931 10.862763 0.000000 11 C 2.201379 1.318640 5.760521 11.720542 2.082932 12 C 2.440272 3.587302 3.289152 9.910148 3.467998 13 C 3.198416 4.419643 2.953939 9.960774 4.224068 14 C 4.643616 5.818286 2.463279 10.008217 5.715127 15 C 5.691114 6.889038 3.133110 10.287455 6.726764 16 C 4.971684 6.463440 1.301527 8.865655 6.189021 17 C 6.463266 8.097407 2.300812 7.744389 7.715802 18 C 5.740633 7.617312 1.376348 6.843749 7.044921 19 C 8.882226 11.095543 6.465073 1.159408 9.992589 20 C 6.220231 8.288886 2.455740 5.377792 7.515564 21 C 7.228581 9.254323 3.729591 4.819511 8.481785 22 C 7.971404 10.079566 4.867788 3.501338 9.180528 23 C 7.830519 10.036559 5.070830 2.586425 9.011438 24 C 6.910869 9.155623 4.228671 3.501590 8.108482 25 C 6.047260 8.245353 2.849240 4.820647 7.316196 26 C 3.621641 4.165735 4.410021 11.310546 4.258821 27 C 4.001067 4.543247 5.167539 11.524644 4.470201 28 C 4.963462 4.962369 6.510222 12.849001 5.124907 29 C 5.550896 5.068467 7.178686 13.908862 5.573309 30 C 5.280561 4.723185 6.658416 13.740168 5.399231 31 C 4.366811 4.258922 5.336342 12.503174 4.762308 32 H 2.094521 2.144691 6.882821 10.891494 1.077437 33 H 3.224369 2.146985 6.088945 12.467917 3.140519 34 H 3.497003 5.416933 1.961617 8.143545 4.744208 35 H 5.063487 5.866853 3.314896 10.914437 6.006014 36 H 7.350825 8.954496 3.340548 7.705669 8.581781 37 H 7.624285 9.511524 4.075869 5.620152 8.857441 38 H 8.840918 10.899188 5.825713 3.483119 10.017879 39 H 7.088724 9.347377 4.861809 3.484107 8.220995 40 H 5.505134 7.690789 2.492030 5.632028 6.768398 41 H 3.954667 4.918595 4.919574 10.749651 4.542477 42 H 6.462271 5.754301 8.247162 14.916727 6.339117 43 H 6.035821 5.192044 7.413523 14.629948 6.057740 44 H 3.283721 3.899769 3.763655 10.633844 4.107066 45 H 2.618285 4.195339 2.695615 8.930947 3.814376 46 H 5.622657 7.074598 2.924669 9.531975 6.711086 47 H 6.652012 7.841444 3.442847 10.486286 7.718280 48 H 5.880062 6.795566 4.132835 11.228185 6.761233 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439169 1.547847 0.000000 14 C 4.696058 2.528905 1.560222 0.000000 15 C 5.866772 3.896899 2.549975 1.529057 0.000000 16 C 5.365714 2.892101 2.503824 1.499645 2.477762 17 C 7.054252 4.644504 4.772265 3.903892 4.682956 18 C 6.703037 4.263512 4.238445 3.656525 4.326037 19 C 10.730350 8.836007 8.881282 8.881461 9.192131 20 C 7.544388 5.242681 5.249884 4.912729 5.438209 21 C 8.531238 6.309908 6.508887 6.131036 6.725172 22 C 9.485344 7.381084 7.567878 7.321316 7.829444 23 C 9.563950 7.548651 7.585123 7.508341 7.869326 24 C 8.698358 6.686857 6.541519 6.558263 6.809028 25 C 7.652569 5.486687 5.287325 5.200096 5.508831 26 C 3.289519 2.527678 1.516853 2.516186 3.004279 27 C 4.022417 3.635817 2.525820 3.555064 3.568026 28 C 4.602952 4.770994 3.793498 4.696200 4.572142 29 C 4.614752 5.106148 4.334252 5.072557 5.081153 30 C 3.982061 4.384028 3.832056 4.406774 4.702420 31 C 3.266273 3.081947 2.546909 3.134034 3.707947 32 H 3.123128 4.454047 5.119055 6.635892 7.563713 33 H 1.077244 2.824390 3.702193 4.709052 5.898030 34 H 4.704339 2.636349 1.919525 2.479705 3.009579 35 H 4.634528 2.753616 2.157486 1.089612 2.153875 36 H 7.918901 5.584716 5.822013 4.936899 5.688628 37 H 8.707425 6.489347 6.815446 6.306801 7.009188 38 H 10.311632 8.253835 8.534825 8.253659 8.805336 39 H 9.001786 7.131140 6.870166 7.025389 7.144806 40 H 7.110117 4.980021 4.552568 4.566418 4.737508 41 H 4.530862 3.894654 2.722373 3.780401 3.654377 42 H 5.438136 6.153151 5.413603 6.115847 6.037410 43 H 4.437516 5.042201 4.676268 5.095360 5.453646 44 H 2.639334 1.086296 2.183238 2.663894 4.134569 45 H 3.272494 1.087351 2.157227 2.846415 4.213055 46 H 6.183512 4.174980 2.772046 2.157853 1.088361 47 H 6.752566 4.686186 3.498521 2.163478 1.088354 48 H 5.818322 4.236232 2.805391 2.165446 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715940 6.598199 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714136 3.015061 2.496367 3.708436 1.398893 22 C 5.964672 4.392389 3.763910 2.446757 2.417182 23 C 6.305755 5.195479 4.257333 1.427017 2.791368 24 C 5.521170 4.938339 3.753447 2.446555 2.417678 25 C 4.140534 3.761287 2.479084 3.709155 1.398278 26 C 3.835225 6.192016 5.722830 10.258403 6.734904 27 C 4.828151 7.187977 6.530395 10.534600 7.363237 28 C 6.071599 8.466956 7.874995 11.877494 8.739435 29 C 6.522905 8.911626 8.507898 12.899062 9.517993 30 C 5.829130 8.135024 7.910538 12.682443 9.047151 31 C 4.500064 6.781971 6.560210 11.426548 7.714734 32 H 7.059084 8.501063 7.732390 10.104222 8.038267 33 H 5.474204 7.182829 7.017729 11.440514 8.010857 34 H 2.470608 4.214454 3.203807 7.088412 3.803002 35 H 2.117625 4.259868 4.326762 9.774130 5.691203 36 H 3.478433 1.076107 2.207416 6.598728 2.934284 37 H 4.825376 2.718521 2.721964 4.570572 2.155799 38 H 6.851484 5.050290 4.634634 2.667511 3.396655 39 H 6.157527 5.876036 4.619403 2.667716 3.397220 40 H 3.756287 4.032604 2.677011 4.580308 2.144386 41 H 4.848021 7.102754 6.268857 9.801712 6.920724 42 H 7.580101 9.971388 9.579908 13.921389 10.586451 43 H 6.474546 8.684550 8.601583 13.555191 9.809009 44 H 3.044650 4.662580 4.599626 9.535496 5.744050 45 H 2.631689 3.929785 3.455140 7.854384 4.314492 46 H 2.745164 4.782454 4.140538 8.473161 5.014455 47 H 2.699101 4.526519 4.395808 9.382177 5.560860 48 H 3.427872 5.713626 5.374998 10.150586 6.475084 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421629 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015567 9.053937 8.999723 7.885245 6.674629 27 C 8.706754 9.619123 9.369614 8.139325 7.047017 28 C 10.083739 11.000610 10.733172 9.484542 8.413112 29 C 10.820436 11.834063 11.694415 10.505345 9.356619 30 C 10.279609 11.387091 11.407790 10.316692 9.085832 31 C 8.923611 10.050476 10.126586 9.085124 7.826127 32 H 8.965355 9.529023 9.243459 8.345556 7.704769 33 H 8.978255 10.028598 10.214822 9.380489 8.252735 34 H 5.149421 6.027776 5.844304 4.703566 3.518120 35 H 6.802450 8.064191 8.377853 7.511512 6.139678 36 H 2.909868 4.235156 5.267307 5.289008 4.294267 37 H 1.080595 2.125993 3.378670 3.863240 3.393426 38 H 2.140088 1.080150 2.152042 3.399719 3.862673 39 H 3.863039 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286576 9.087281 8.705634 7.418927 6.424045 42 H 11.894999 12.899967 12.734556 11.526079 10.397064 43 H 10.990444 12.148138 12.253609 11.212475 9.951780 44 H 6.707926 7.877689 8.206709 7.445624 6.197791 45 H 5.310368 6.355923 6.568148 5.796758 4.630979 46 H 6.362812 7.338530 7.212666 6.061723 4.842017 47 H 6.749255 7.894684 8.044699 7.085041 5.784467 48 H 7.780740 8.868365 8.852779 7.736740 6.467194 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390002 2.373276 2.711019 2.385951 1.380404 32 H 5.139019 5.138051 5.713472 6.260351 6.255895 33 H 3.393461 4.306851 4.736435 4.447883 3.557571 34 H 3.181755 3.591553 4.973209 5.854979 5.614919 35 H 2.709641 3.938198 4.876654 4.949766 4.038842 36 H 7.235001 8.256656 9.528900 9.938488 9.113454 37 H 8.326210 9.154283 10.513632 11.135708 10.472680 38 H 10.034540 10.646555 12.028949 12.830338 12.335225 39 H 8.101296 8.173121 9.470031 10.584977 10.536366 40 H 5.845860 6.097964 7.446171 8.444960 8.270385 41 H 2.141694 1.078126 2.141738 3.396441 3.861580 42 H 3.896814 3.396515 2.140641 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898798 4.197546 5.176108 5.236883 4.263342 45 H 3.443766 4.433338 5.668862 6.124763 5.451777 46 H 3.360044 3.611774 4.716672 5.485282 5.324359 47 H 3.995972 4.611114 5.522660 5.913016 5.448153 48 H 2.664147 3.038906 3.795325 4.214935 3.949904 31 32 33 34 35 31 C 0.000000 32 H 5.718143 0.000000 33 H 2.931724 4.152732 0.000000 34 H 4.416221 5.387799 5.245917 0.000000 35 H 2.804194 7.004718 4.399329 3.488920 0.000000 36 H 7.763600 9.348453 8.016962 5.250820 5.199751 37 H 9.098599 9.414076 9.050785 5.696950 6.828779 38 H 10.984066 10.350256 10.832969 7.057771 8.936616 39 H 9.377548 8.349940 9.752985 4.964089 8.038099 40 H 7.067434 7.169666 7.724803 2.691298 5.585028 41 H 3.358316 5.064816 5.006092 3.154310 4.414028 42 H 3.376734 6.943992 5.221645 6.904317 5.947109 43 H 2.129375 6.934657 3.784792 6.532455 4.530395 44 H 2.971873 5.153341 2.541455 3.533678 2.451237 45 H 4.131009 4.682114 3.705325 2.395314 3.255532 46 H 4.353272 7.438464 6.391724 2.553102 3.054028 47 H 4.500957 8.579764 6.691612 3.837542 2.508617 48 H 3.199581 7.595485 5.774716 3.652756 2.478190 36 37 38 39 40 36 H 0.000000 37 H 2.263696 0.000000 38 H 4.686247 2.449370 0.000000 39 H 6.303977 4.943485 4.291451 0.000000 40 H 4.768684 4.285771 4.942301 2.466036 0.000000 41 H 8.176009 8.844885 10.138412 7.348747 5.422998 42 H 10.993691 12.213714 13.901015 11.567001 9.466483 43 H 9.610217 11.098945 13.062591 11.485907 9.182580 44 H 5.522611 6.719338 8.685096 7.983269 5.777332 45 H 4.826426 5.502914 7.206479 6.318615 4.272366 46 H 5.800070 6.802257 8.358610 6.287292 3.970770 47 H 5.429687 6.936713 8.818385 7.499631 5.132938 48 H 6.718211 8.072454 9.857071 7.990519 5.625097 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657503 6.246349 4.715466 0.000000 45 H 4.478289 7.181647 6.118511 1.767101 0.000000 46 H 3.371590 6.436955 6.187936 4.651610 4.331816 47 H 4.720294 6.816464 6.074751 4.766779 4.906352 48 H 3.315856 5.104036 4.705319 4.427656 4.776919 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389122 0.0704132 0.0657428 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6405836915 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6007318498 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= 0.000005 -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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2361. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2847 818. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2361. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2000 60. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000063 0.000005691 0.000002195 2 9 0.000002842 0.000004306 0.000002029 3 9 -0.000002784 -0.000002362 -0.000001212 4 8 -0.000001045 -0.000001361 -0.000000557 5 7 0.000004561 -0.000001356 0.000000193 6 7 0.000004664 -0.000003705 -0.000000881 7 7 0.000007358 -0.000003152 -0.000000306 8 7 -0.000001473 0.000001246 0.000000394 9 7 -0.000003633 -0.000007438 -0.000003333 10 6 0.000006178 -0.000004608 -0.000000979 11 6 0.000006455 -0.000000842 0.000000296 12 6 0.000003103 0.000000594 0.000000611 13 6 0.000000296 0.000000866 0.000000408 14 6 -0.000001078 0.000003178 0.000001067 15 6 -0.000004039 0.000003335 0.000000795 16 6 -0.000000924 0.000003089 0.000001101 17 6 -0.000000183 0.000004020 0.000001568 18 6 -0.000001102 0.000001654 0.000000410 19 6 -0.000003204 -0.000005879 -0.000002609 20 6 -0.000001649 -0.000000215 -0.000000296 21 6 -0.000000830 -0.000000073 -0.000000130 22 6 -0.000001397 -0.000001839 -0.000000905 23 6 -0.000002696 -0.000003951 -0.000001889 24 6 -0.000003505 -0.000004187 -0.000002096 25 6 -0.000002864 -0.000002377 -0.000001219 26 6 0.000000177 0.000000827 0.000000325 27 6 -0.000001231 -0.000000863 -0.000000495 28 6 -0.000001322 -0.000000715 -0.000000555 29 6 -0.000000039 0.000001013 0.000000426 30 6 0.000001371 0.000002726 0.000001221 31 6 0.000001456 0.000002608 0.000001098 32 1 0.000006536 -0.000006662 -0.000001740 33 1 0.000006826 0.000000892 0.000001186 34 1 -0.000001330 -0.000001116 -0.000000701 35 1 -0.000000120 0.000004747 0.000001813 36 1 0.000000123 0.000004804 0.000001875 37 1 0.000000150 0.000001574 0.000000627 38 1 -0.000000781 -0.000001710 -0.000000757 39 1 -0.000004409 -0.000005837 -0.000002777 40 1 -0.000003503 -0.000002536 -0.000001387 41 1 -0.000002280 -0.000002229 -0.000001115 42 1 -0.000000164 0.000001056 0.000000402 43 1 0.000002403 0.000004155 0.000001896 44 1 0.000004084 0.000002327 0.000001421 45 1 0.000003133 0.000000026 0.000000386 46 1 -0.000005029 0.000001772 0.000000055 47 1 -0.000004964 0.000005029 0.000001326 48 1 -0.000004199 0.000003477 0.000000814 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007438 RMS 0.000002782 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 0.000000035 Search for a local minimum. Step number 60 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 60 DE= -3.09D-11 DEPred=-2.17D-11 R= 1.43D+00 Trust test= 1.43D+00 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 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 0.00233 0.00286 0.00349 0.00688 Eigenvalues --- 0.00844 0.01134 0.01350 0.01687 0.01775 Eigenvalues --- 0.01828 0.01888 0.01952 0.02112 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02239 0.02241 Eigenvalues --- 0.02251 0.02257 0.02272 0.02281 0.02282 Eigenvalues --- 0.02298 0.02313 0.02315 0.02324 0.02547 Eigenvalues --- 0.02580 0.02660 0.03172 0.03830 0.04716 Eigenvalues --- 0.04835 0.04970 0.05388 0.05449 0.05602 Eigenvalues --- 0.05697 0.05941 0.05979 0.06547 0.06926 Eigenvalues --- 0.07560 0.08292 0.08475 0.09613 0.12745 Eigenvalues --- 0.15097 0.15537 0.15778 0.15897 0.15984 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16015 Eigenvalues --- 0.16030 0.16080 0.16161 0.16447 0.17092 Eigenvalues --- 0.19176 0.19480 0.20689 0.22058 0.22264 Eigenvalues --- 0.22808 0.22898 0.23101 0.23627 0.24039 Eigenvalues --- 0.24251 0.24639 0.24945 0.24996 0.25072 Eigenvalues --- 0.25212 0.25727 0.25844 0.26366 0.26434 Eigenvalues --- 0.29507 0.30047 0.30521 0.31391 0.32632 Eigenvalues --- 0.33729 0.34203 0.34826 0.34955 0.35000 Eigenvalues --- 0.35077 0.35146 0.35376 0.35846 0.35949 Eigenvalues --- 0.35987 0.35998 0.36037 0.36090 0.36180 Eigenvalues --- 0.36405 0.36492 0.36614 0.37174 0.38509 Eigenvalues --- 0.39154 0.40221 0.41478 0.42355 0.42913 Eigenvalues --- 0.43215 0.43874 0.46115 0.46348 0.46879 Eigenvalues --- 0.47182 0.47417 0.47629 0.47996 0.48327 Eigenvalues --- 0.48840 0.49440 0.50483 0.52210 0.52769 Eigenvalues --- 0.53462 0.53884 0.54560 0.55814 0.60180 Eigenvalues --- 0.63622 0.67455 1.29039 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-3.05749650D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.13947176D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004047 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 0.00000 0.00000 -0.00000 -0.00000 3.27146 R2 3.23498 0.00000 0.00000 0.00000 0.00000 3.23498 R3 2.56207 0.00000 0.00000 0.00000 0.00000 2.56207 R4 2.53989 -0.00000 0.00000 -0.00000 -0.00000 2.53989 R5 2.65512 -0.00000 0.00000 -0.00000 -0.00000 2.65512 R6 1.83791 -0.00000 0.00000 -0.00000 -0.00000 1.83791 R7 2.54863 0.00000 0.00000 0.00000 0.00000 2.54863 R8 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R9 2.72579 -0.00000 0.00000 -0.00000 -0.00000 2.72579 R10 2.49241 -0.00000 0.00000 -0.00000 -0.00000 2.49241 R11 2.56234 -0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49187 -0.00000 0.00000 -0.00000 -0.00000 2.49187 R13 2.45953 0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19096 -0.00000 0.00000 -0.00000 -0.00000 2.19096 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03570 -0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92501 -0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05480 -0.00000 0.00000 0.00000 0.00000 2.05480 R21 2.94839 0.00000 0.00000 0.00000 0.00000 2.94839 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05907 0.00000 0.00000 0.00000 0.00000 2.05907 R26 2.05670 -0.00000 0.00000 -0.00000 -0.00000 2.05670 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58397 -0.00000 0.00000 -0.00000 -0.00000 2.58397 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69667 0.00000 0.00000 0.00000 0.00000 2.69667 R33 2.64352 -0.00000 0.00000 -0.00000 -0.00000 2.64352 R34 2.64236 -0.00000 0.00000 0.00000 0.00000 2.64236 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R38 2.04119 -0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64087 -0.00000 0.00000 0.00000 0.00000 2.64087 R40 2.61221 -0.00000 0.00000 -0.00000 -0.00000 2.61221 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62874 0.00000 0.00000 0.00000 0.00000 2.62874 R44 2.62672 0.00000 0.00000 0.00000 0.00000 2.62672 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 -0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85433 -0.00000 0.00000 0.00000 0.00000 1.85433 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12737 0.00000 0.00000 -0.00000 -0.00000 2.12737 A5 2.23743 0.00000 0.00000 0.00000 0.00000 2.23743 A6 1.78478 0.00000 0.00000 0.00000 0.00000 1.78478 A7 1.78531 0.00000 0.00000 0.00000 0.00000 1.78531 A8 1.95806 0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01154 0.00000 0.00000 -0.00000 -0.00000 2.01154 A10 2.12122 -0.00000 0.00000 0.00000 0.00000 2.12122 A11 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A12 1.92736 -0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13895 0.00000 0.00000 -0.00000 -0.00000 2.13894 A14 2.21680 -0.00000 0.00000 0.00000 0.00000 2.21680 A15 1.97138 0.00000 0.00000 -0.00000 -0.00000 1.97138 A16 1.87805 0.00000 0.00000 0.00000 0.00000 1.87805 A17 1.88557 0.00000 0.00000 -0.00000 -0.00000 1.88557 A18 1.93271 -0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.89600 -0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89845 0.00000 0.00000 0.00000 0.00000 1.89846 A21 1.91363 0.00000 0.00000 -0.00000 -0.00000 1.91363 A22 1.92781 0.00000 0.00000 0.00000 0.00000 1.92782 A23 1.86737 -0.00000 0.00000 0.00000 0.00000 1.86737 A24 1.90082 -0.00000 0.00000 -0.00000 -0.00000 1.90082 A25 1.93953 0.00000 0.00000 0.00000 0.00000 1.93953 A26 1.91474 0.00000 0.00000 -0.00000 -0.00000 1.91474 A27 1.94185 0.00000 0.00000 0.00000 0.00000 1.94185 A28 1.91654 -0.00000 0.00000 -0.00000 -0.00000 1.91654 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87955 A30 1.91611 -0.00000 0.00000 0.00000 0.00000 1.91611 A31 1.91165 0.00000 0.00000 0.00000 0.00000 1.91165 A32 1.89729 0.00000 0.00000 0.00000 0.00000 1.89729 A33 1.91840 -0.00000 0.00000 0.00000 0.00000 1.91840 A34 1.92619 -0.00000 0.00000 -0.00000 -0.00000 1.92619 A35 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A36 1.89860 0.00000 0.00000 -0.00000 -0.00000 1.89860 A37 1.89715 -0.00000 0.00000 -0.00000 -0.00000 1.89715 A38 1.89412 0.00000 0.00000 0.00000 0.00000 1.89412 A39 1.98586 -0.00000 0.00000 0.00000 0.00000 1.98586 A40 2.15091 0.00000 0.00000 0.00000 0.00000 2.15092 A41 2.14637 -0.00000 0.00000 -0.00000 -0.00000 2.14637 A42 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A43 2.10526 0.00000 0.00000 0.00000 0.00000 2.10526 A44 2.24839 -0.00000 0.00000 -0.00000 -0.00000 2.24838 A45 1.98930 0.00000 0.00000 0.00000 0.00000 1.98931 A46 2.08563 0.00000 0.00000 -0.00000 -0.00000 2.08563 A47 2.20822 -0.00000 0.00000 -0.00000 -0.00000 2.20822 A48 2.11560 -0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.09200 0.00000 0.00000 -0.00000 -0.00000 2.09200 A50 2.07558 0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 -0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09869 0.00000 0.00000 -0.00000 -0.00000 2.09869 A53 2.07607 -0.00000 0.00000 0.00000 0.00000 2.07607 A54 2.08995 -0.00000 0.00000 -0.00000 -0.00000 2.08995 A55 2.09985 0.00000 0.00000 0.00000 0.00000 2.09985 A56 2.09336 -0.00000 0.00000 -0.00000 -0.00000 2.09336 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09498 -0.00000 0.00000 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2.12063 -0.00000 0.00000 0.00000 0.00000 2.12063 A78 2.07782 -0.00000 0.00000 -0.00000 -0.00000 2.07782 A79 2.12174 0.00000 0.00000 0.00000 0.00000 2.12174 A80 2.08362 -0.00000 0.00000 -0.00000 -0.00000 2.08362 A81 2.07383 0.00000 0.00000 0.00000 0.00000 2.07383 A82 2.05767 -0.00000 0.00000 -0.00000 -0.00000 2.05767 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 A85 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D1 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D2 3.13292 0.00000 0.00000 0.00001 0.00001 3.13292 D3 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D4 -3.12095 0.00000 0.00000 0.00000 0.00000 -3.12094 D5 1.24344 -0.00000 0.00000 0.00001 0.00001 1.24345 D6 -0.85140 0.00000 0.00000 0.00001 0.00001 -0.85139 D7 -2.93464 0.00000 0.00000 0.00001 0.00001 -2.93463 D8 0.00645 0.00000 0.00000 0.00000 0.00000 0.00645 D9 3.07608 0.00000 0.00000 0.00000 0.00000 3.07608 D10 -0.00818 -0.00000 0.00000 0.00000 0.00000 -0.00818 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0.00000 3.14144 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12265 -0.00000 0.00000 -0.00000 -0.00000 3.12265 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000225 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.929052D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902558 8.103166 6.706898 2 9 0 -1.698144 11.030763 3.033308 3 9 0 2.321063 9.169925 -0.074329 4 8 0 1.177346 8.315352 4.492192 5 7 0 1.079661 11.286624 4.980822 6 7 0 2.365378 11.070327 5.325893 7 7 0 2.158754 13.024924 4.211952 8 7 0 -0.480471 7.326285 6.511768 9 7 0 3.576951 4.014936 12.028662 10 6 0 2.968333 12.140036 4.844498 11 6 0 0.977425 12.448239 4.315439 12 6 0 0.046902 10.313786 5.240812 13 6 0 0.063490 9.133611 4.239443 14 6 0 -1.258089 8.319200 4.395837 15 6 0 -1.262393 7.089513 3.487065 16 6 0 -1.427845 7.895335 5.824282 17 6 0 -2.170506 7.374879 8.072266 18 6 0 -0.877180 7.027860 7.795472 19 6 0 2.820676 4.525112 11.313123 20 6 0 0.069115 6.385340 8.712503 21 6 0 -0.209276 6.270942 10.078633 22 6 0 0.686439 5.660018 10.934121 23 6 0 1.889785 5.153196 10.432593 24 6 0 2.181268 5.264675 9.070393 25 6 0 1.275630 5.875340 8.223212 26 6 0 0.192689 9.629690 2.811837 27 6 0 1.221298 9.171737 1.994940 28 6 0 1.317616 9.628088 0.693560 29 6 0 0.423887 10.533468 0.153337 30 6 0 -0.604501 11.000349 0.960155 31 6 0 -0.698088 10.542381 2.259009 32 1 0 4.028997 12.289412 4.960892 33 1 0 0.037744 12.824079 3.946391 34 1 0 0.992103 7.854252 5.328248 35 1 0 -2.085126 8.974983 4.125259 36 1 0 -2.727339 7.232240 8.981991 37 1 0 -1.127403 6.672897 10.482565 38 1 0 0.464633 5.578252 11.988085 39 1 0 3.110511 4.871998 8.683984 40 1 0 1.494765 5.956425 7.169148 41 1 0 1.937719 8.464937 2.381634 42 1 0 0.534352 10.864927 -0.868192 43 1 0 -1.329104 11.713523 0.596335 44 1 0 -0.907570 10.831505 5.209353 45 1 0 0.199079 9.920998 6.243255 46 1 0 -0.411922 6.452174 3.721640 47 1 0 -2.177882 6.517979 3.627582 48 1 0 -1.197570 7.387336 2.442091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849402 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647103 4.215477 4.784506 0.000000 5 N 5.382547 3.402128 5.619257 3.012766 0.000000 6 N 6.201804 4.665804 5.725024 3.113899 1.348677 7 N 7.487679 4.499060 5.767111 4.818896 2.185701 8 N 2.551103 5.225473 7.390823 2.793796 4.523504 9 N 9.328388 12.568407 13.214899 9.002780 10.430050 10 C 7.364252 5.127075 5.782333 4.237919 2.077012 11 C 6.297063 3.288125 5.641167 4.141493 1.342585 12 C 3.966808 2.903845 5.893297 2.414969 1.442428 13 C 3.993444 2.856099 4.868940 1.405029 2.493534 14 C 2.844636 3.066384 5.789339 2.437343 3.822680 15 C 3.752994 3.991144 5.463772 2.909517 5.033117 16 C 1.731180 4.206365 7.104401 2.955994 4.301146 17 C 1.711879 6.243374 9.474355 4.990945 5.951669 18 C 2.538391 6.274984 8.760763 4.097605 5.467043 19 C 8.171608 11.458559 12.308451 7.974431 9.425880 20 C 3.975452 7.546947 9.488603 4.771178 6.242534 21 C 4.688220 8.631873 10.857687 6.108245 7.266781 22 C 6.059644 9.846521 11.669507 6.985000 8.200920 23 C 6.749050 10.107841 11.256799 6.767212 8.246033 24 C 6.283982 9.205651 9.944670 5.592353 7.362201 25 C 4.971888 7.896633 8.988682 4.459128 6.311378 26 C 5.204069 2.363748 3.615427 2.349602 2.869956 27 C 6.352212 3.613493 2.343365 2.640378 3.661735 28 C 7.503033 4.066538 1.344051 4.021513 4.603040 29 C 7.740851 3.611724 2.347415 4.930862 4.929695 30 C 6.833725 2.344130 3.602712 4.781159 4.368537 31 C 5.531110 1.355791 4.055043 3.669335 3.335049 32 H 8.283698 6.172514 6.164551 4.913730 3.115215 33 H 6.209090 2.657632 5.893435 4.682436 2.125889 34 H 4.138964 4.753357 5.717077 0.972583 3.451021 35 H 2.844841 2.359734 6.090077 3.348653 4.011427 36 H 2.442388 7.132660 10.547886 6.047974 6.851323 37 H 4.410499 8.649172 11.383105 6.625262 7.511777 38 H 6.753081 10.704930 12.721960 8.011747 9.059002 39 H 7.106779 9.642805 9.787923 5.758900 7.680182 40 H 4.915143 7.283458 7.967265 3.582092 5.776860 41 H 6.501313 4.497515 2.583741 2.248332 3.931152 42 H 8.764797 4.498138 2.587583 5.970553 5.889495 43 H 7.269760 2.557575 4.499266 5.745220 5.020768 44 H 3.696817 2.323765 6.411101 3.345478 2.051449 45 H 3.624862 3.890346 6.706623 2.569305 2.057692 46 H 4.223838 4.805377 5.409691 2.567286 5.213662 47 H 3.538385 4.576957 6.401364 3.903288 5.931511 48 H 4.648439 3.724872 4.678757 3.271751 5.180288 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850052 6.687985 0.000000 9 N 9.806812 12.012165 7.606827 0.000000 10 C 1.318929 1.355934 6.151929 10.862775 0.000000 11 C 2.201379 1.318640 5.760532 11.720577 2.082932 12 C 2.440272 3.587302 3.289166 9.910180 3.467998 13 C 3.198427 4.419638 2.953943 9.960782 4.224073 14 C 4.643621 5.818287 2.463277 10.008212 5.715131 15 C 5.691125 6.889035 3.133096 10.287427 6.726771 16 C 4.971671 6.463434 1.301527 8.865653 6.189010 17 C 6.463215 8.097378 2.300812 7.744388 7.715755 18 C 5.740605 7.617302 1.376347 6.843748 7.044897 19 C 8.882233 11.095565 6.465072 1.159408 9.992597 20 C 6.220213 8.288885 2.455739 5.377791 7.515547 21 C 7.228519 9.254285 3.729588 4.819511 8.481724 22 C 7.971355 10.079538 4.867785 3.501338 9.180478 23 C 7.830518 10.036574 5.070829 2.586426 9.011438 24 C 6.910917 9.155677 4.228671 3.501590 8.108530 25 C 6.047305 8.245402 2.849241 4.820646 7.316240 26 C 3.621670 4.165735 4.410023 11.310550 4.258843 27 C 4.001102 4.543239 5.167538 11.524637 4.470225 28 C 4.963504 4.962367 6.510220 12.848993 5.124942 29 C 5.550940 5.068478 7.178685 13.908860 5.573352 30 C 5.280602 4.723205 6.658419 13.740174 5.399273 31 C 4.366844 4.258937 5.336346 12.503184 4.762341 32 H 2.094521 2.144691 6.882815 10.891495 1.077437 33 H 3.224369 2.146985 6.088960 12.467962 3.140519 34 H 3.497003 5.416921 1.961617 8.143545 4.744201 35 H 5.063494 5.866860 3.314897 10.914437 6.006023 36 H 7.350764 8.954460 3.340548 7.705668 8.581724 37 H 7.624184 9.511449 4.075864 5.620153 8.857340 38 H 8.840844 10.899138 5.825710 3.483120 10.017802 39 H 7.088814 9.347465 4.861810 3.484106 8.221085 40 H 5.505230 7.690875 2.492032 5.632029 6.768490 41 H 3.954695 4.918577 4.919570 10.749639 4.542490 42 H 6.462317 5.754314 8.247161 14.916723 6.339163 43 H 6.035861 5.192071 7.413526 14.629959 6.057785 44 H 3.283718 3.899773 3.763677 10.633885 4.107066 45 H 2.618275 4.195340 2.695630 8.930986 3.814370 46 H 5.622666 7.074590 2.924651 9.531938 6.711089 47 H 6.652019 7.841443 3.442832 10.486251 7.718286 48 H 5.880080 6.795565 4.132823 11.228155 6.761247 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439158 1.547846 0.000000 14 C 4.696056 2.528904 1.560223 0.000000 15 C 5.866765 3.896899 2.549976 1.529057 0.000000 16 C 5.365712 2.892097 2.503822 1.499645 2.477763 17 C 7.054233 4.644482 4.772255 3.903893 4.682966 18 C 6.703036 4.263511 4.238442 3.656524 4.326032 19 C 10.730382 8.836036 8.881289 8.881456 9.192105 20 C 7.544397 5.242692 5.249885 4.912727 5.438196 21 C 8.531217 6.309892 6.508873 6.131031 6.725168 22 C 9.485334 7.381079 7.567868 7.321311 7.829434 23 C 9.563975 7.548676 7.585129 7.508336 7.869302 24 C 8.698414 6.686908 6.541539 6.558260 6.808994 25 C 7.652621 5.486737 5.287346 5.200094 5.508799 26 C 3.289506 2.527679 1.516853 2.516187 3.004279 27 C 4.022394 3.635818 2.525820 3.555065 3.568027 28 C 4.602932 4.770995 3.793498 4.696201 4.572142 29 C 4.614742 5.106150 4.334252 5.072557 5.081152 30 C 3.982061 4.384030 3.832056 4.406774 4.702418 31 C 3.266273 3.081949 2.546910 3.134034 3.707946 32 H 3.123128 4.454047 5.119064 6.635898 7.563724 33 H 1.077244 2.824390 3.702174 4.709046 5.898015 34 H 4.704329 2.636353 1.919526 2.479703 3.009574 35 H 4.634532 2.753615 2.157487 1.089612 2.153875 36 H 7.918878 5.584690 5.822001 4.936900 5.688642 37 H 8.707372 6.489303 6.815418 6.306794 7.009195 38 H 10.311604 8.253816 8.534809 8.253653 8.805332 39 H 9.001870 7.131212 6.870199 7.025387 7.144762 40 H 7.110200 4.980099 4.552608 4.566417 4.737462 41 H 4.530834 3.894654 2.722372 3.780402 3.654379 42 H 5.438127 6.153153 5.413603 6.115846 6.037409 43 H 4.437524 5.042203 4.676269 5.095359 5.453644 44 H 2.639340 1.086296 2.183238 2.663897 4.134571 45 H 3.272498 1.087351 2.157227 2.846409 4.213050 46 H 6.183500 4.174979 2.772047 2.157853 1.088361 47 H 6.752562 4.686185 3.498522 2.163477 1.088354 48 H 5.818313 4.236232 2.805391 2.165446 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715938 6.598198 5.684343 0.000000 20 C 3.586473 2.530809 1.466033 4.218384 0.000000 21 C 4.714134 3.015064 2.496367 3.708436 1.398893 22 C 5.964670 4.392391 3.763910 2.446757 2.417182 23 C 6.305753 5.195478 4.257332 1.427017 2.791367 24 C 5.521169 4.938336 3.753446 2.446555 2.417678 25 C 4.140534 3.761284 2.479084 3.709155 1.398278 26 C 3.835224 6.192009 5.722827 10.258406 6.734904 27 C 4.828150 7.187972 6.530390 10.534594 7.363232 28 C 6.071598 8.466951 7.874990 11.877486 8.739429 29 C 6.522904 8.911621 8.507895 12.899060 9.517990 30 C 5.829130 8.135019 7.910536 12.682448 9.047153 31 C 4.500064 6.781965 6.560210 11.426557 7.714737 32 H 7.059071 8.501007 7.732357 10.104218 8.038240 33 H 5.474207 7.182827 7.017739 11.440555 8.010878 34 H 2.470605 4.214443 3.203800 7.088412 3.802997 35 H 2.117625 4.259869 4.326763 9.774130 5.691204 36 H 3.478434 1.076107 2.207416 6.598726 2.934283 37 H 4.825372 2.718526 2.721963 4.570573 2.155798 38 H 6.851482 5.050294 4.634634 2.667511 3.396655 39 H 6.157527 5.876032 4.619402 2.667716 3.397220 40 H 3.756286 4.032598 2.677010 4.580308 2.144386 41 H 4.848020 7.102748 6.268850 9.801700 6.920715 42 H 7.580100 9.971384 9.579905 13.921385 10.586447 43 H 6.474545 8.684545 8.601583 13.555200 9.809012 44 H 3.044655 4.662569 4.599636 9.535534 5.744071 45 H 2.631678 3.929750 3.455135 7.854420 4.314504 46 H 2.745163 4.782462 4.140529 8.473126 5.014436 47 H 2.699103 4.526538 4.395806 9.382144 5.560846 48 H 3.427872 5.713636 5.374994 10.150558 6.475071 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782773 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015553 9.053926 8.999725 7.885260 6.674644 27 C 8.706736 9.619106 9.369607 8.139331 7.047025 28 C 10.083721 11.000593 10.733164 9.484546 8.413117 29 C 10.820422 11.834050 11.694413 10.505353 9.356628 30 C 10.279599 11.387083 11.407794 10.316707 9.085847 31 C 8.923601 10.050470 10.126593 9.085143 7.826145 32 H 8.965278 9.528956 9.243447 8.345599 7.704808 33 H 8.978253 10.028606 10.214858 9.380548 8.252789 34 H 5.149402 6.027761 5.844303 4.703581 3.518138 35 H 6.802449 8.064190 8.377854 7.511515 6.139681 36 H 2.909873 4.235159 5.267305 5.289003 4.294261 37 H 1.080596 2.125994 3.378671 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399719 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136478 1.079651 41 H 8.286555 9.087260 8.705623 7.418928 6.424049 42 H 11.894985 12.899953 12.734552 11.526085 10.397072 43 H 10.990435 12.148133 12.253616 11.212493 9.951797 44 H 6.707924 7.877697 8.206743 7.445680 6.197844 45 H 5.310347 6.355917 6.568179 5.796820 4.631040 46 H 6.362803 7.338514 7.212634 6.061678 4.841974 47 H 6.749259 7.894678 8.044671 7.084995 5.784422 48 H 7.780735 8.868353 8.852755 7.736706 6.467164 26 27 28 29 30 26 C 0.000000 27 C 1.391072 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390003 2.373276 2.711019 2.385951 1.380404 32 H 5.139048 5.138088 5.713524 6.260410 6.255948 33 H 3.393426 4.306804 4.736384 4.447837 3.557537 34 H 3.181755 3.591551 4.973207 5.854978 5.614919 35 H 2.709642 3.938199 4.876655 4.949766 4.038842 36 H 7.234993 8.256650 9.528895 9.938483 9.113448 37 H 8.326184 9.154255 10.513606 11.135684 10.472658 38 H 10.034522 10.646531 12.028926 12.830319 12.335211 39 H 8.101322 8.173138 9.470045 10.584995 10.536391 40 H 5.845891 6.097987 7.446190 8.444981 8.270411 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898795 4.197543 5.176104 5.236879 4.263338 45 H 3.443767 4.433341 5.668866 6.124766 5.451779 46 H 3.360045 3.611776 4.716674 5.485283 5.324359 47 H 3.995972 4.611115 5.522660 5.913014 5.448150 48 H 2.664147 3.038906 3.795325 4.214933 3.949903 31 32 33 34 35 31 C 0.000000 32 H 5.718183 0.000000 33 H 2.931697 4.152732 0.000000 34 H 4.416221 5.387793 5.245904 0.000000 35 H 2.804194 7.004728 4.399330 3.488919 0.000000 36 H 7.763593 9.348384 8.016958 5.250808 5.199753 37 H 9.098577 9.413956 9.050756 5.696920 6.828775 38 H 10.984053 10.350159 10.832963 7.057750 8.936615 39 H 9.377578 8.350033 9.753065 4.964117 8.038103 40 H 7.067465 7.169759 7.724879 2.691344 5.585031 41 H 3.358316 5.064842 5.006045 3.154308 4.414029 42 H 3.376734 6.944057 5.221600 6.904315 5.947110 43 H 2.129375 6.934713 3.784769 6.532455 4.530394 44 H 2.971869 5.153340 2.541464 3.533685 2.451239 45 H 4.131010 4.682106 3.705333 2.395321 3.255524 46 H 4.353272 7.438471 6.391704 2.553096 3.054028 47 H 4.500955 8.579773 6.691602 3.837538 2.508617 48 H 3.199580 7.595505 5.774694 3.652750 2.478192 36 37 38 39 40 36 H 0.000000 37 H 2.263710 0.000000 38 H 4.686253 2.449371 0.000000 39 H 6.303970 4.943486 4.291451 0.000000 40 H 4.768675 4.285771 4.942301 2.466038 0.000000 41 H 8.176002 8.844855 10.138384 7.348759 5.423019 42 H 10.993687 12.213691 13.900995 11.567016 9.466500 43 H 9.610212 11.098925 13.062580 11.485934 9.182607 44 H 5.522596 6.719309 8.685092 7.983342 5.777406 45 H 4.826387 5.502860 7.206458 6.318702 4.272461 46 H 5.800081 6.802260 8.358600 6.287236 3.970709 47 H 5.429712 6.936736 8.818389 7.499570 5.132871 48 H 6.718224 8.072458 9.857064 7.990476 5.625055 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517424 0.000000 44 H 4.657500 6.246344 4.715462 0.000000 45 H 4.478292 7.181650 6.118512 1.767102 0.000000 46 H 3.371594 6.436955 6.187936 4.651613 4.331813 47 H 4.720296 6.816462 6.074747 4.766781 4.906345 48 H 3.315858 5.104034 4.705317 4.427656 4.776915 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389121 0.0704131 0.0657429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6405012941 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6006494547 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1665. Iteration 1 A*A^-1 deviation from orthogonality is 4.41D-15 for 1301 829. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1665. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2198 1161. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000437 0.000005476 0.000002247 2 9 0.000002913 0.000004265 0.000001985 3 9 -0.000002716 -0.000002400 -0.000001262 4 8 -0.000000946 -0.000001262 -0.000000724 5 7 0.000004913 -0.000001086 0.000000073 6 7 0.000004669 -0.000003769 -0.000000839 7 7 0.000007243 -0.000003036 -0.000000153 8 7 -0.000001246 0.000001340 -0.000000159 9 7 -0.000003707 -0.000007363 -0.000003368 10 6 0.000006099 -0.000004761 -0.000001122 11 6 0.000006395 -0.000000904 0.000000375 12 6 0.000003104 0.000000565 0.000000629 13 6 0.000000051 0.000000562 0.000000279 14 6 -0.000001079 0.000003201 0.000001195 15 6 -0.000004050 0.000003417 0.000000829 16 6 -0.000001189 0.000003323 0.000001007 17 6 -0.000000600 0.000004102 0.000001417 18 6 -0.000001351 0.000001718 0.000000899 19 6 -0.000003140 -0.000005909 -0.000002615 20 6 -0.000001516 -0.000000334 -0.000000214 21 6 -0.000000954 -0.000000059 0.000000066 22 6 -0.000001375 -0.000001930 -0.000000927 23 6 -0.000002640 -0.000003986 -0.000001907 24 6 -0.000003349 -0.000004215 -0.000001902 25 6 -0.000002745 -0.000002385 -0.000001338 26 6 0.000000278 0.000000805 0.000000362 27 6 -0.000001219 -0.000000872 -0.000000505 28 6 -0.000001320 -0.000000761 -0.000000372 29 6 -0.000000036 0.000001030 0.000000369 30 6 0.000001341 0.000002786 0.000001189 31 6 0.000001280 0.000002738 0.000001210 32 1 0.000006565 -0.000006677 -0.000001769 33 1 0.000006820 0.000000909 0.000001211 34 1 -0.000001347 -0.000001252 -0.000000527 35 1 -0.000000070 0.000004716 0.000001806 36 1 0.000000155 0.000004823 0.000001841 37 1 0.000000152 0.000001496 0.000000584 38 1 -0.000000818 -0.000001729 -0.000000757 39 1 -0.000004434 -0.000005771 -0.000002787 40 1 -0.000003488 -0.000002470 -0.000001464 41 1 -0.000002311 -0.000002237 -0.000001157 42 1 -0.000000176 0.000001074 0.000000367 43 1 0.000002435 0.000004140 0.000001903 44 1 0.000004015 0.000002355 0.000001383 45 1 0.000003117 0.000000074 0.000000462 46 1 -0.000004995 0.000001741 0.000000059 47 1 -0.000004950 0.000005022 0.000001315 48 1 -0.000004216 0.000003489 0.000000807 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007363 RMS 0.000002782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000520 RMS 0.000000078 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= 2.32D-11 DEPred=-1.93D-11 R=-1.20D+00 Trust test=-1.20D+00 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 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 --- 0.00132 0.00236 0.00323 0.00388 0.00689 Eigenvalues --- 0.00849 0.01147 0.01365 0.01687 0.01779 Eigenvalues --- 0.01831 0.01898 0.01953 0.02112 0.02124 Eigenvalues --- 0.02184 0.02194 0.02229 0.02239 0.02241 Eigenvalues --- 0.02252 0.02257 0.02272 0.02282 0.02284 Eigenvalues --- 0.02299 0.02313 0.02316 0.02324 0.02563 Eigenvalues --- 0.02580 0.02670 0.03170 0.03855 0.04719 Eigenvalues --- 0.04842 0.04972 0.05391 0.05456 0.05603 Eigenvalues --- 0.05697 0.05971 0.05991 0.06558 0.07014 Eigenvalues --- 0.07581 0.08321 0.08491 0.09620 0.12763 Eigenvalues --- 0.15108 0.15573 0.15792 0.15896 0.15986 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16018 Eigenvalues --- 0.16033 0.16080 0.16162 0.16458 0.17085 Eigenvalues --- 0.19188 0.19493 0.20795 0.22057 0.22264 Eigenvalues --- 0.22844 0.22901 0.23117 0.23632 0.24037 Eigenvalues --- 0.24272 0.24658 0.24953 0.24998 0.25068 Eigenvalues --- 0.25215 0.25725 0.25859 0.26439 0.26477 Eigenvalues --- 0.29556 0.30044 0.30509 0.31471 0.32631 Eigenvalues --- 0.33737 0.34195 0.34837 0.34958 0.35006 Eigenvalues --- 0.35081 0.35156 0.35388 0.35848 0.35950 Eigenvalues --- 0.35986 0.35996 0.36034 0.36099 0.36193 Eigenvalues --- 0.36408 0.36492 0.36615 0.37140 0.38515 Eigenvalues --- 0.39178 0.40214 0.41496 0.42351 0.42927 Eigenvalues --- 0.43254 0.43886 0.46116 0.46344 0.46885 Eigenvalues --- 0.47218 0.47450 0.47631 0.48035 0.48355 Eigenvalues --- 0.48839 0.49470 0.50484 0.52239 0.52850 Eigenvalues --- 0.53547 0.53888 0.54563 0.55813 0.60185 Eigenvalues --- 0.63629 0.67417 1.29099 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-1.15995234D-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: 0.36667 0.63333 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002706 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 -0.00000 0.00000 -0.00000 -0.00000 3.27146 R2 3.23498 -0.00000 -0.00000 -0.00000 -0.00000 3.23498 R3 2.56207 -0.00000 -0.00000 0.00000 -0.00000 2.56207 R4 2.53989 0.00000 0.00000 -0.00000 0.00000 2.53989 R5 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R6 1.83791 0.00000 0.00000 -0.00000 0.00000 1.83791 R7 2.54863 0.00000 -0.00000 0.00000 -0.00000 2.54863 R8 2.53712 -0.00000 -0.00000 0.00000 -0.00000 2.53712 R9 2.72579 0.00000 0.00000 0.00000 0.00000 2.72579 R10 2.49241 -0.00000 0.00000 -0.00000 0.00000 2.49241 R11 2.56234 0.00000 -0.00000 -0.00000 -0.00000 2.56234 R12 2.49187 -0.00000 0.00000 -0.00000 0.00000 2.49187 R13 2.45953 0.00000 -0.00000 0.00000 -0.00000 2.45953 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19096 -0.00000 0.00000 -0.00000 -0.00000 2.19096 R16 2.03606 0.00000 0.00000 -0.00000 0.00000 2.03606 R17 2.03570 -0.00000 -0.00000 -0.00000 -0.00000 2.03570 R18 2.92501 0.00000 0.00000 -0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 -0.00000 0.00000 2.05280 R20 2.05480 0.00000 -0.00000 0.00000 0.00000 2.05480 R21 2.94839 -0.00000 -0.00000 -0.00000 -0.00000 2.94839 R22 2.86644 0.00000 -0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 -0.00000 0.00000 -0.00000 0.00000 2.83392 R25 2.05907 -0.00000 -0.00000 -0.00000 -0.00000 2.05907 R26 2.05670 0.00000 0.00000 0.00000 0.00000 2.05670 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 -0.00000 0.00000 0.00000 2.05700 R29 2.58397 0.00000 0.00000 0.00000 0.00000 2.58397 R30 2.03355 -0.00000 -0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69667 -0.00000 -0.00000 -0.00000 -0.00000 2.69667 R33 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R34 2.64236 0.00000 -0.00000 0.00000 0.00000 2.64236 R35 2.60987 -0.00000 -0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R37 2.64321 0.00000 0.00000 -0.00000 0.00000 2.64321 R38 2.04119 0.00000 -0.00000 -0.00000 -0.00000 2.04119 R39 2.64087 -0.00000 -0.00000 -0.00000 -0.00000 2.64087 R40 2.61221 0.00000 0.00000 -0.00000 0.00000 2.61221 R41 2.04143 -0.00000 -0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 -0.00000 0.00000 -0.00000 2.04024 R43 2.62874 0.00000 -0.00000 0.00000 -0.00000 2.62874 R44 2.62672 0.00000 -0.00000 0.00000 0.00000 2.62672 R45 2.61242 -0.00000 -0.00000 0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 -0.00000 0.00000 2.04020 R50 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-4.071102D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902568 8.103146 6.706892 2 9 0 -1.698133 11.030775 3.033321 3 9 0 2.321048 9.169917 -0.074339 4 8 0 1.177343 8.315338 4.492185 5 7 0 1.079675 11.286615 4.980817 6 7 0 2.365399 11.070307 5.325862 7 7 0 2.158763 13.024918 4.211948 8 7 0 -0.480472 7.326290 6.511770 9 7 0 3.576957 4.014967 12.028677 10 6 0 2.968349 12.140019 4.844467 11 6 0 0.977433 12.448237 4.315450 12 6 0 0.046917 10.313779 5.240814 13 6 0 0.063492 9.133606 4.239442 14 6 0 -1.258092 8.319204 4.395839 15 6 0 -1.262408 7.089520 3.487062 16 6 0 -1.427848 7.895334 5.824283 17 6 0 -2.170517 7.374857 8.072259 18 6 0 -0.877186 7.027853 7.795471 19 6 0 2.820680 4.525136 11.313135 20 6 0 0.069112 6.385340 8.712504 21 6 0 -0.209299 6.270906 10.078628 22 6 0 0.686419 5.659991 10.934119 23 6 0 1.889787 5.153211 10.432602 24 6 0 2.181289 5.264724 9.070409 25 6 0 1.275648 5.875381 8.223224 26 6 0 0.192689 9.629688 2.811838 27 6 0 1.221291 9.171730 1.994934 28 6 0 1.317607 9.628086 0.693556 29 6 0 0.423884 10.533474 0.153340 30 6 0 -0.604498 11.000361 0.960163 31 6 0 -0.698083 10.542389 2.259016 32 1 0 4.029017 12.289387 4.960843 33 1 0 0.037747 12.824087 3.946424 34 1 0 0.992101 7.854241 5.328242 35 1 0 -2.085125 8.974993 4.125266 36 1 0 -2.727353 7.232211 8.981980 37 1 0 -1.127444 6.672827 10.482553 38 1 0 0.464597 5.578198 11.988078 39 1 0 3.110549 4.872080 8.684007 40 1 0 1.494799 5.956491 7.169166 41 1 0 1.937707 8.464923 2.381623 42 1 0 0.534347 10.864937 -0.868189 43 1 0 -1.329096 11.713541 0.596349 44 1 0 -0.907554 10.831501 5.209365 45 1 0 0.199100 9.920987 6.243256 46 1 0 -0.411940 6.452174 3.721632 47 1 0 -2.177899 6.517991 3.627582 48 1 0 -1.197588 7.387346 2.442089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849412 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647110 4.215477 4.784506 0.000000 5 N 5.382571 3.402119 5.619254 3.012771 0.000000 6 N 6.201835 4.665789 5.724999 3.113896 1.348677 7 N 7.487700 4.499045 5.767116 4.818907 2.185701 8 N 2.551103 5.225468 7.390826 2.793795 4.523500 9 N 9.328389 12.568395 13.214908 9.002780 10.430033 10 C 7.364281 5.127058 5.782314 4.237923 2.077012 11 C 6.297081 3.288116 5.641182 4.141505 1.342585 12 C 3.966830 2.903844 5.893297 2.414969 1.442428 13 C 3.993453 2.856099 4.868940 1.405029 2.493534 14 C 2.844635 3.066384 5.789338 2.437343 3.822680 15 C 3.752980 3.991144 5.463770 2.909517 5.033117 16 C 1.731180 4.206366 7.104401 2.955996 4.301150 17 C 1.711879 6.243379 9.474357 4.990952 5.951690 18 C 2.538391 6.274983 8.760767 4.097610 5.467050 19 C 8.171609 11.458548 12.308459 7.974431 9.425865 20 C 3.975452 7.546943 9.488609 4.771181 6.242534 21 C 4.688220 8.631878 10.857700 6.108259 7.266805 22 C 6.059643 9.846523 11.669521 6.985012 8.200936 23 C 6.749051 10.107833 11.256807 6.767213 8.246022 24 C 6.283984 9.205633 9.944670 5.592342 7.362165 25 C 4.971890 7.896617 8.988680 4.459115 6.311344 26 C 5.204075 2.363748 3.615427 2.349602 2.869952 27 C 6.352214 3.613493 2.343365 2.640378 3.661733 28 C 7.503035 4.066538 1.344051 4.021512 4.603036 29 C 7.740854 3.611725 2.347415 4.930862 4.929687 30 C 6.833730 2.344130 3.602713 4.781159 4.368528 31 C 5.531117 1.355791 4.055043 3.669335 3.335040 32 H 8.283729 6.172494 6.164520 4.913731 3.115215 33 H 6.209100 2.657631 5.893468 4.682452 2.125890 34 H 4.138970 4.753356 5.717078 0.972583 3.451024 35 H 2.844842 2.359734 6.090076 3.348653 4.011424 36 H 2.442387 7.132666 10.547889 6.047981 6.851347 37 H 4.410498 8.649188 11.383124 6.625285 7.511825 38 H 6.753080 10.704937 12.721979 8.011764 9.059031 39 H 7.106781 9.642779 9.787917 5.758878 7.680125 40 H 4.915146 7.283432 7.967254 3.582061 5.776800 41 H 6.501315 4.497515 2.583741 2.248332 3.931154 42 H 8.764800 4.498138 2.587584 5.970553 5.889487 43 H 7.269766 2.557575 4.499266 5.745220 5.020757 44 H 3.696835 2.323767 6.411104 3.345478 2.051449 45 H 3.624893 3.890347 6.706621 2.569303 2.057693 46 H 4.223827 4.805377 5.409689 2.567284 5.213663 47 H 3.538363 4.576958 6.401363 3.903287 5.931510 48 H 4.648426 3.724873 4.678756 3.271751 5.180286 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850054 6.687982 0.000000 9 N 9.806805 12.012149 7.606829 0.000000 10 C 1.318929 1.355934 6.151931 10.862768 0.000000 11 C 2.201379 1.318640 5.760526 11.720556 2.082932 12 C 2.440272 3.587302 3.289157 9.910161 3.467998 13 C 3.198421 4.419641 2.953940 9.960777 4.224070 14 C 4.643618 5.818286 2.463278 10.008215 5.715128 15 C 5.691119 6.889036 3.133104 10.287444 6.726767 16 C 4.971679 6.463438 1.301527 8.865654 6.189017 17 C 6.463248 8.097397 2.300812 7.744389 7.715785 18 C 5.740623 7.617310 1.376348 6.843749 7.044913 19 C 8.882229 11.095552 6.465073 1.159408 9.992593 20 C 6.220225 8.288887 2.455740 5.377792 7.515558 21 C 7.228562 9.254314 3.729590 4.819511 8.481767 22 C 7.971389 10.079560 4.867787 3.501338 9.180513 23 C 7.830519 10.036566 5.070830 2.586425 9.011439 24 C 6.910884 9.155641 4.228671 3.501590 8.108497 25 C 6.047274 8.245369 2.849240 4.820646 7.316209 26 C 3.621653 4.165734 4.410022 11.310548 4.258830 27 C 4.001082 4.543243 5.167538 11.524641 4.470211 28 C 4.963479 4.962368 6.510221 12.848997 5.124922 29 C 5.550914 5.068470 7.178685 13.908861 5.573326 30 C 5.280577 4.723192 6.658417 13.740170 5.399247 31 C 4.366824 4.258927 5.336344 12.503178 4.762321 32 H 2.094521 2.144691 6.882819 10.891494 1.077437 33 H 3.224369 2.146985 6.088951 12.467935 3.140519 34 H 3.497004 5.416928 1.961617 8.143545 4.744206 35 H 5.063490 5.866855 3.314897 10.914437 6.006017 36 H 7.350803 8.954484 3.340548 7.705669 8.581761 37 H 7.624254 9.511503 4.075868 5.620152 8.857410 38 H 8.840896 10.899176 5.825712 3.483120 10.017856 39 H 7.088752 9.347405 4.861809 3.484106 8.221023 40 H 5.505163 7.690815 2.492030 5.632028 6.768425 41 H 3.954679 4.918588 4.919572 10.749646 4.542483 42 H 6.462289 5.754306 8.247161 14.916725 6.339135 43 H 6.035837 5.192053 7.413524 14.629952 6.057757 44 H 3.283720 3.899771 3.763663 10.633860 4.107066 45 H 2.618281 4.195339 2.695621 8.930962 3.814374 46 H 5.622660 7.074594 2.924662 9.531961 6.711087 47 H 6.652014 7.841443 3.442841 10.486272 7.718283 48 H 5.880070 6.795565 4.132831 11.228173 6.761239 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439164 1.547847 0.000000 14 C 4.696057 2.528905 1.560222 0.000000 15 C 5.866768 3.896899 2.549975 1.529057 0.000000 16 C 5.365714 2.892100 2.503823 1.499645 2.477762 17 C 7.054246 4.644497 4.772261 3.903892 4.682959 18 C 6.703038 4.263513 4.238444 3.656525 4.326035 19 C 10.730363 8.836019 8.881285 8.881459 9.192121 20 C 7.544393 5.242686 5.249885 4.912729 5.438204 21 C 8.531235 6.309905 6.508883 6.131034 6.725169 22 C 9.485344 7.381085 7.567875 7.321314 7.829440 23 C 9.563961 7.548661 7.585125 7.508339 7.869316 24 C 8.698377 6.686875 6.541525 6.558261 6.809015 25 C 7.652586 5.486704 5.287332 5.200095 5.508819 26 C 3.289513 2.527678 1.516853 2.516186 3.004279 27 C 4.022408 3.635818 2.525820 3.555064 3.568026 28 C 4.602944 4.770995 3.793498 4.696200 4.572141 29 C 4.614747 5.106150 4.334252 5.072557 5.081152 30 C 3.982060 4.384029 3.832056 4.406774 4.702419 31 C 3.266272 3.081948 2.546910 3.134034 3.707946 32 H 3.123128 4.454047 5.119059 6.635894 7.563718 33 H 1.077244 2.824390 3.702185 4.709049 5.898024 34 H 4.704335 2.636350 1.919525 2.479704 3.009577 35 H 4.634529 2.753615 2.157486 1.089612 2.153875 36 H 7.918894 5.584707 5.822009 4.936899 5.688633 37 H 8.707412 6.489335 6.815438 6.306799 7.009190 38 H 10.311628 8.253832 8.534821 8.253658 8.805334 39 H 9.001813 7.131164 6.870176 7.025388 7.144790 40 H 7.110143 4.980046 4.552580 4.566417 4.737492 41 H 4.530851 3.894654 2.722372 3.780401 3.654377 42 H 5.438132 6.153152 5.413603 6.115846 6.037409 43 H 4.437518 5.042202 4.676269 5.095359 5.453645 44 H 2.639337 1.086296 2.183238 2.663895 4.134570 45 H 3.272496 1.087351 2.157227 2.846413 4.213053 46 H 6.183506 4.174979 2.772046 2.157853 1.088361 47 H 6.752564 4.686185 3.498521 2.163478 1.088354 48 H 5.818318 4.236232 2.805392 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715940 6.598199 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714136 3.015062 2.496367 3.708436 1.398893 22 C 5.964672 4.392390 3.763910 2.446757 2.417182 23 C 6.305755 5.195479 4.257333 1.427017 2.791368 24 C 5.521170 4.938338 3.753446 2.446555 2.417678 25 C 4.140534 3.761286 2.479084 3.709155 1.398279 26 C 3.835225 6.192014 5.722829 10.258404 6.734904 27 C 4.828150 7.187975 6.530393 10.534597 7.363235 28 C 6.071599 8.466954 7.874993 11.877491 8.739432 29 C 6.522905 8.911625 8.507897 12.899061 9.517992 30 C 5.829130 8.135023 7.910538 12.682445 9.047152 31 C 4.500064 6.781969 6.560211 11.426552 7.714736 32 H 7.059079 8.501043 7.732378 10.104221 8.038257 33 H 5.474206 7.182830 7.017734 11.440530 8.010866 34 H 2.470607 4.214450 3.203805 7.088412 3.803000 35 H 2.117625 4.259869 4.326763 9.774130 5.691204 36 H 3.478433 1.076107 2.207416 6.598728 2.934284 37 H 4.825375 2.718522 2.721964 4.570572 2.155799 38 H 6.851484 5.050292 4.634634 2.667511 3.396655 39 H 6.157527 5.876035 4.619403 2.667716 3.397220 40 H 3.756287 4.032603 2.677011 4.580308 2.144386 41 H 4.848020 7.102752 6.268854 9.801707 6.920720 42 H 7.580100 9.971386 9.579907 13.921388 10.586449 43 H 6.474546 8.684549 8.601584 13.555195 9.809011 44 H 3.044652 4.662577 4.599630 9.535511 5.744059 45 H 2.631685 3.929773 3.455139 7.854398 4.314498 46 H 2.745163 4.782457 4.140534 8.473147 5.014448 47 H 2.699101 4.526525 4.395806 9.382164 5.560854 48 H 3.427872 5.713630 5.374996 10.150575 6.475079 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015563 9.053934 8.999724 7.885249 6.674633 27 C 8.706749 9.619117 9.369611 8.139326 7.047018 28 C 10.083733 11.000605 10.733169 9.484542 8.413112 29 C 10.820432 11.834059 11.694414 10.505347 9.356621 30 C 10.279607 11.387090 11.407792 10.316696 9.085836 31 C 8.923609 10.050475 10.126589 9.085130 7.826132 32 H 8.965330 9.529002 9.243455 8.345569 7.704780 33 H 8.978259 10.028606 10.214837 9.380510 8.252753 34 H 5.149415 6.027771 5.844304 4.703571 3.518125 35 H 6.802450 8.064191 8.377854 7.511513 6.139679 36 H 2.909869 4.235157 5.267307 5.289007 4.294266 37 H 1.080595 2.125993 3.378670 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399719 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286569 9.087274 8.705629 7.418925 6.424045 42 H 11.894995 12.899963 12.734555 11.526080 10.397066 43 H 10.990443 12.148138 12.253612 11.212481 9.951785 44 H 6.707928 7.877694 8.206722 7.445644 6.197809 45 H 5.310364 6.355924 6.568160 5.796780 4.631000 46 H 6.362808 7.338523 7.212653 6.061707 4.842002 47 H 6.749255 7.894680 8.044687 7.085024 5.784451 48 H 7.780738 8.868360 8.852770 7.736728 6.467183 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390003 2.373277 2.711019 2.385951 1.380404 32 H 5.139030 5.138066 5.713493 6.260375 6.255916 33 H 3.393447 4.306833 4.736415 4.447864 3.557557 34 H 3.181755 3.591552 4.973208 5.854978 5.614919 35 H 2.709641 3.938198 4.876654 4.949766 4.038842 36 H 7.234998 8.256654 9.528898 9.938487 9.113453 37 H 8.326203 9.154275 10.513624 11.135702 10.472675 38 H 10.034535 10.646548 12.028942 12.830333 12.335223 39 H 8.101303 8.173125 9.470034 10.584981 10.536373 40 H 5.845868 6.097970 7.446175 8.444965 8.270392 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898798 4.197545 5.176107 5.236882 4.263341 45 H 3.443766 4.433339 5.668864 6.124764 5.451778 46 H 3.360044 3.611774 4.716671 5.485282 5.324358 47 H 3.995972 4.611113 5.522659 5.913015 5.448152 48 H 2.664147 3.038906 3.795325 4.214934 3.949904 31 32 33 34 35 31 C 0.000000 32 H 5.718158 0.000000 33 H 2.931713 4.152732 0.000000 34 H 4.416221 5.387797 5.245911 0.000000 35 H 2.804194 7.004721 4.399329 3.488919 0.000000 36 H 7.763598 9.348428 8.016962 5.250815 5.199752 37 H 9.098594 9.414038 9.050782 5.696941 6.828779 38 H 10.984063 10.350226 10.832973 7.057765 8.936617 39 H 9.377557 8.349968 9.753011 4.964097 8.038100 40 H 7.067443 7.169694 7.724826 2.691312 5.585028 41 H 3.358316 5.064827 5.006073 3.154309 4.414028 42 H 3.376734 6.944018 5.221626 6.904316 5.947109 43 H 2.129375 6.934679 3.784782 6.532455 4.530395 44 H 2.971872 5.153341 2.541459 3.533680 2.451238 45 H 4.131009 4.682110 3.705329 2.395316 3.255529 46 H 4.353272 7.438467 6.391715 2.553099 3.054028 47 H 4.500957 8.579767 6.691607 3.837540 2.508617 48 H 3.199581 7.595493 5.774706 3.652753 2.478191 36 37 38 39 40 36 H 0.000000 37 H 2.263700 0.000000 38 H 4.686249 2.449370 0.000000 39 H 6.303975 4.943485 4.291451 0.000000 40 H 4.768682 4.285771 4.942301 2.466037 0.000000 41 H 8.176006 8.844876 10.138402 7.348749 5.423003 42 H 10.993689 12.213708 13.901009 11.567004 9.466487 43 H 9.610216 11.098941 13.062590 11.485915 9.182588 44 H 5.522606 6.719332 8.685098 7.983294 5.777356 45 H 4.826413 5.502900 7.206476 6.318644 4.272397 46 H 5.800074 6.802257 8.358605 6.287272 3.970749 47 H 5.429695 6.936719 8.818384 7.499610 5.132915 48 H 6.718216 8.072454 9.857067 7.990503 5.625082 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657502 6.246348 4.715465 0.000000 45 H 4.478290 7.181648 6.118512 1.767101 0.000000 46 H 3.371590 6.436954 6.187936 4.651611 4.331815 47 H 4.720294 6.816463 6.074750 4.766780 4.906349 48 H 3.315857 5.104035 4.705318 4.427656 4.776918 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389121 0.0704131 0.0657428 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6405050631 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6006532222 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2283. Iteration 1 A*A^-1 deviation from orthogonality is 3.25D-15 for 1363 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 250. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2606 29. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000119 0.000005661 0.000002167 2 9 0.000002882 0.000004273 0.000001997 3 9 -0.000002697 -0.000002401 -0.000001270 4 8 -0.000001083 -0.000001342 -0.000000626 5 7 0.000004587 -0.000001337 0.000000131 6 7 0.000004571 -0.000003669 -0.000000834 7 7 0.000007432 -0.000003076 -0.000000246 8 7 -0.000001437 0.000001220 0.000000342 9 7 -0.000003596 -0.000007456 -0.000003274 10 6 0.000006215 -0.000004612 -0.000001092 11 6 0.000006431 -0.000000941 0.000000417 12 6 0.000003124 0.000000562 0.000000600 13 6 0.000000294 0.000000863 0.000000324 14 6 -0.000001107 0.000003155 0.000001081 15 6 -0.000004033 0.000003357 0.000000789 16 6 -0.000000970 0.000003172 0.000001078 17 6 -0.000000179 0.000003992 0.000001487 18 6 -0.000001113 0.000001673 0.000000597 19 6 -0.000003243 -0.000005846 -0.000002698 20 6 -0.000001653 -0.000000216 -0.000000355 21 6 -0.000000833 -0.000000057 -0.000000123 22 6 -0.000001360 -0.000001885 -0.000000892 23 6 -0.000002717 -0.000003955 -0.000001842 24 6 -0.000003435 -0.000004209 -0.000002043 25 6 -0.000002917 -0.000002354 -0.000001246 26 6 0.000000090 0.000000891 0.000000342 27 6 -0.000001290 -0.000000832 -0.000000441 28 6 -0.000001375 -0.000000681 -0.000000481 29 6 -0.000000057 0.000001029 0.000000400 30 6 0.000001366 0.000002713 0.000001268 31 6 0.000001535 0.000002547 0.000001157 32 1 0.000006538 -0.000006663 -0.000001750 33 1 0.000006811 0.000000886 0.000001179 34 1 -0.000001308 -0.000001167 -0.000000636 35 1 -0.000000112 0.000004728 0.000001812 36 1 0.000000116 0.000004816 0.000001874 37 1 0.000000143 0.000001566 0.000000617 38 1 -0.000000785 -0.000001700 -0.000000778 39 1 -0.000004424 -0.000005827 -0.000002785 40 1 -0.000003504 -0.000002521 -0.000001404 41 1 -0.000002266 -0.000002252 -0.000001136 42 1 -0.000000172 0.000001059 0.000000396 43 1 0.000002409 0.000004153 0.000001887 44 1 0.000004085 0.000002330 0.000001406 45 1 0.000003118 0.000000083 0.000000386 46 1 -0.000005024 0.000001764 0.000000060 47 1 -0.000004966 0.000005021 0.000001320 48 1 -0.000004210 0.000003486 0.000000835 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007456 RMS 0.000002782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000098 RMS 0.000000024 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= -1.73D-11 DEPred=-4.07D-11 R= 4.24D-01 Trust test= 4.24D-01 RLast= 7.91D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 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 0.00231 0.00287 0.00351 0.00688 Eigenvalues --- 0.00845 0.01135 0.01353 0.01687 0.01771 Eigenvalues --- 0.01828 0.01889 0.01952 0.02111 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02239 0.02241 Eigenvalues --- 0.02251 0.02257 0.02273 0.02282 0.02282 Eigenvalues --- 0.02298 0.02313 0.02316 0.02324 0.02544 Eigenvalues --- 0.02582 0.02661 0.03170 0.03815 0.04714 Eigenvalues --- 0.04833 0.04974 0.05389 0.05448 0.05601 Eigenvalues --- 0.05697 0.05948 0.05982 0.06540 0.06895 Eigenvalues --- 0.07550 0.08258 0.08466 0.09613 0.12745 Eigenvalues --- 0.15067 0.15498 0.15791 0.15900 0.15986 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16014 Eigenvalues --- 0.16031 0.16079 0.16164 0.16447 0.17093 Eigenvalues --- 0.19184 0.19480 0.20802 0.22057 0.22282 Eigenvalues --- 0.22786 0.22915 0.23091 0.23626 0.24046 Eigenvalues --- 0.24277 0.24663 0.24953 0.24996 0.25072 Eigenvalues --- 0.25226 0.25747 0.25843 0.26337 0.26442 Eigenvalues --- 0.29471 0.30053 0.30511 0.31413 0.32568 Eigenvalues --- 0.33718 0.34202 0.34829 0.34951 0.34999 Eigenvalues --- 0.35072 0.35133 0.35380 0.35845 0.35949 Eigenvalues --- 0.35986 0.35998 0.36038 0.36085 0.36181 Eigenvalues --- 0.36405 0.36492 0.36620 0.37170 0.38511 Eigenvalues --- 0.39212 0.40204 0.41450 0.42342 0.42914 Eigenvalues --- 0.43217 0.43876 0.46113 0.46350 0.46874 Eigenvalues --- 0.47168 0.47404 0.47628 0.47995 0.48332 Eigenvalues --- 0.48842 0.49439 0.50490 0.52216 0.52783 Eigenvalues --- 0.53477 0.53878 0.54571 0.55833 0.60170 Eigenvalues --- 0.63606 0.67532 1.29010 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-1.14140383D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.76109 0.23891 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000669 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 -0.00000 0.00000 -0.00000 -0.00000 3.27146 R2 3.23498 0.00000 0.00000 -0.00000 0.00000 3.23498 R3 2.56207 -0.00000 0.00000 -0.00000 0.00000 2.56207 R4 2.53989 0.00000 -0.00000 0.00000 0.00000 2.53989 R5 2.65512 -0.00000 -0.00000 0.00000 -0.00000 2.65512 R6 1.83791 -0.00000 -0.00000 0.00000 0.00000 1.83791 R7 2.54863 0.00000 0.00000 0.00000 0.00000 2.54863 R8 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R9 2.72579 -0.00000 -0.00000 -0.00000 -0.00000 2.72579 R10 2.49241 0.00000 -0.00000 0.00000 0.00000 2.49241 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49187 0.00000 -0.00000 0.00000 -0.00000 2.49187 R13 2.45953 0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60092 -0.00000 -0.00000 0.00000 0.00000 2.60092 R15 2.19096 0.00000 0.00000 0.00000 0.00000 2.19096 R16 2.03606 -0.00000 -0.00000 -0.00000 -0.00000 2.03606 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92501 -0.00000 -0.00000 0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 -0.00000 -0.00000 -0.00000 2.05280 R20 2.05480 -0.00000 -0.00000 -0.00000 -0.00000 2.05480 R21 2.94839 0.00000 0.00000 -0.00000 0.00000 2.94839 R22 2.86644 -0.00000 -0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 -0.00000 0.00000 -0.00000 2.88950 R24 2.83392 -0.00000 -0.00000 -0.00000 -0.00000 2.83392 R25 2.05907 -0.00000 0.00000 -0.00000 -0.00000 2.05907 R26 2.05670 -0.00000 -0.00000 0.00000 0.00000 2.05670 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58397 -0.00000 -0.00000 -0.00000 -0.00000 2.58397 R30 2.03355 0.00000 0.00000 -0.00000 0.00000 2.03355 R31 2.77040 -0.00000 -0.00000 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-0.00000 -3.14052 D97 0.00095 -0.00000 -0.00000 -0.00000 -0.00000 0.00095 D98 -3.13370 0.00000 0.00000 -0.00000 -0.00000 -3.13370 D99 3.14001 -0.00000 -0.00000 0.00000 -0.00000 3.14001 D100 0.00536 0.00000 -0.00000 -0.00000 -0.00000 0.00536 D101 3.13376 0.00000 -0.00000 0.00000 -0.00000 3.13376 D102 -0.00917 -0.00000 -0.00000 0.00000 -0.00000 -0.00917 D103 -0.00150 0.00000 -0.00000 0.00000 0.00000 -0.00150 D104 3.13876 -0.00000 -0.00000 0.00000 -0.00000 3.13875 D105 0.02865 -0.00000 0.00000 -0.00000 0.00000 0.02865 D106 -3.13394 -0.00000 0.00000 -0.00000 0.00000 -3.13394 D107 -3.11940 -0.00000 0.00000 -0.00000 0.00000 -3.11940 D108 0.00120 0.00000 0.00000 -0.00000 0.00000 0.00120 D109 3.14133 -0.00000 -0.00000 0.00000 -0.00000 3.14133 D110 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D111 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D112 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D113 -3.13827 0.00000 0.00000 -0.00000 -0.00000 -3.13827 D114 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D115 0.00435 0.00000 0.00000 -0.00000 0.00000 0.00435 D116 -3.14157 0.00000 -0.00000 0.00000 -0.00000 -3.14157 D117 -0.00453 0.00000 -0.00000 0.00000 0.00000 -0.00453 D118 3.13423 0.00000 -0.00000 0.00000 -0.00000 3.13423 D119 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D120 -0.00298 0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12265 0.00000 -0.00000 -0.00000 -0.00000 3.12265 D122 0.00187 -0.00000 -0.00000 0.00000 -0.00000 0.00187 D123 -0.01617 0.00000 -0.00000 0.00000 -0.00000 -0.01617 D124 -3.13695 -0.00000 -0.00000 0.00000 0.00000 -3.13695 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.203987D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902566 8.103151 6.706893 2 9 0 -1.698135 11.030772 3.033318 3 9 0 2.321052 9.169918 -0.074336 4 8 0 1.177344 8.315341 4.492187 5 7 0 1.079672 11.286617 4.980818 6 7 0 2.365394 11.070312 5.325869 7 7 0 2.158760 13.024920 4.211950 8 7 0 -0.480472 7.326289 6.511770 9 7 0 3.576956 4.014960 12.028672 10 6 0 2.968345 12.140023 4.844474 11 6 0 0.977431 12.448238 4.315448 12 6 0 0.046913 10.313780 5.240814 13 6 0 0.063491 9.133607 4.239442 14 6 0 -1.258091 8.319203 4.395838 15 6 0 -1.262405 7.089518 3.487063 16 6 0 -1.427848 7.895334 5.824283 17 6 0 -2.170515 7.374863 8.072261 18 6 0 -0.877185 7.027855 7.795471 19 6 0 2.820679 4.525130 11.313131 20 6 0 0.069112 6.385340 8.712504 21 6 0 -0.209293 6.270915 10.078629 22 6 0 0.686424 5.659998 10.934119 23 6 0 1.889786 5.153207 10.432599 24 6 0 2.181284 5.264712 9.070404 25 6 0 1.275643 5.875371 8.223221 26 6 0 0.192689 9.629688 2.811838 27 6 0 1.221293 9.171731 1.994936 28 6 0 1.317610 9.628086 0.693557 29 6 0 0.423885 10.533473 0.153340 30 6 0 -0.604498 11.000358 0.960161 31 6 0 -0.698083 10.542387 2.259015 32 1 0 4.029012 12.289393 4.960854 33 1 0 0.037745 12.824086 3.946418 34 1 0 0.992101 7.854243 5.328243 35 1 0 -2.085125 8.974991 4.125264 36 1 0 -2.727350 7.232219 8.981983 37 1 0 -1.127434 6.672845 10.482556 38 1 0 0.464606 5.578211 11.988079 39 1 0 3.110539 4.872060 8.684001 40 1 0 1.494790 5.956475 7.169161 41 1 0 1.937710 8.464926 2.381626 42 1 0 0.534349 10.864934 -0.868189 43 1 0 -1.329097 11.713537 0.596346 44 1 0 -0.907558 10.831502 5.209363 45 1 0 0.199095 9.920989 6.243256 46 1 0 -0.411935 6.452174 3.721634 47 1 0 -2.177895 6.517987 3.627582 48 1 0 -1.197583 7.387343 2.442089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849410 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647108 4.215477 4.784506 0.000000 5 N 5.382565 3.402121 5.619255 3.012770 0.000000 6 N 6.201828 4.665792 5.725004 3.113897 1.348677 7 N 7.487694 4.499048 5.767116 4.818905 2.185701 8 N 2.551103 5.225469 7.390825 2.793796 4.523501 9 N 9.328389 12.568397 13.214905 9.002779 10.430037 10 C 7.364274 5.127062 5.782319 4.237922 2.077012 11 C 6.297075 3.288118 5.641180 4.141502 1.342585 12 C 3.966824 2.903844 5.893297 2.414969 1.442428 13 C 3.993451 2.856099 4.868940 1.405029 2.493534 14 C 2.844635 3.066384 5.789338 2.437343 3.822680 15 C 3.752984 3.991144 5.463770 2.909517 5.033117 16 C 1.731179 4.206365 7.104401 2.955995 4.301149 17 C 1.711879 6.243377 9.474357 4.990950 5.951684 18 C 2.538391 6.274983 8.760766 4.097609 5.467048 19 C 8.171609 11.458550 12.308456 7.974430 9.425868 20 C 3.975452 7.546944 9.488607 4.771180 6.242533 21 C 4.688220 8.631877 10.857696 6.108255 7.266799 22 C 6.059644 9.846522 11.669517 6.985008 8.200931 23 C 6.749051 10.107834 11.256804 6.767212 8.246024 24 C 6.283983 9.205637 9.944669 5.592344 7.362174 25 C 4.971889 7.896620 8.988680 4.459118 6.311352 26 C 5.204073 2.363748 3.615427 2.349602 2.869953 27 C 6.352214 3.613493 2.343365 2.640378 3.661734 28 C 7.503034 4.066538 1.344051 4.021512 4.603037 29 C 7.740853 3.611725 2.347415 4.930862 4.929689 30 C 6.833729 2.344130 3.602713 4.781159 4.368530 31 C 5.531115 1.355791 4.055043 3.669335 3.335042 32 H 8.283721 6.172498 6.164527 4.913731 3.115215 33 H 6.209096 2.657632 5.893462 4.682449 2.125889 34 H 4.138968 4.753356 5.717078 0.972583 3.451024 35 H 2.844842 2.359734 6.090076 3.348653 4.011425 36 H 2.442387 7.132664 10.547888 6.047980 6.851341 37 H 4.410499 8.649184 11.383119 6.625279 7.511813 38 H 6.753080 10.704934 12.721974 8.011759 9.059023 39 H 7.106781 9.642785 9.787918 5.758883 7.680138 40 H 4.915145 7.283438 7.967257 3.582068 5.776814 41 H 6.501314 4.497515 2.583741 2.248332 3.931154 42 H 8.764799 4.498138 2.587584 5.970553 5.889489 43 H 7.269765 2.557575 4.499266 5.745220 5.020759 44 H 3.696830 2.323767 6.411104 3.345478 2.051449 45 H 3.624886 3.890347 6.706621 2.569303 2.057693 46 H 4.223830 4.805378 5.409690 2.567285 5.213662 47 H 3.538369 4.576958 6.401363 3.903287 5.931511 48 H 4.648430 3.724873 4.678757 3.271751 5.180287 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850054 6.687983 0.000000 9 N 9.806806 12.012152 7.606828 0.000000 10 C 1.318929 1.355934 6.151931 10.862769 0.000000 11 C 2.201379 1.318640 5.760527 11.720560 2.082932 12 C 2.440272 3.587302 3.289159 9.910164 3.467998 13 C 3.198422 4.419641 2.953941 9.960777 4.224071 14 C 4.643619 5.818286 2.463277 10.008214 5.715129 15 C 5.691120 6.889036 3.133102 10.287439 6.726768 16 C 4.971678 6.463437 1.301527 8.865654 6.189016 17 C 6.463240 8.097392 2.300812 7.744389 7.715778 18 C 5.740619 7.617307 1.376348 6.843749 7.044909 19 C 8.882229 11.095555 6.465072 1.159408 9.992593 20 C 6.220222 8.288886 2.455740 5.377791 7.515556 21 C 7.228551 9.254306 3.729590 4.819511 8.481756 22 C 7.971381 10.079554 4.867787 3.501338 9.180505 23 C 7.830519 10.036567 5.070830 2.586425 9.011438 24 C 6.910892 9.155649 4.228671 3.501590 8.108505 25 C 6.047282 8.245377 2.849240 4.820646 7.316217 26 C 3.621656 4.165735 4.410022 11.310547 4.258833 27 C 4.001086 4.543243 5.167538 11.524639 4.470214 28 C 4.963485 4.962369 6.510220 12.848995 5.124926 29 C 5.550919 5.068473 7.178685 13.908860 5.573331 30 C 5.280583 4.723195 6.658418 13.740170 5.399253 31 C 4.366828 4.258929 5.336344 12.503178 4.762325 32 H 2.094521 2.144691 6.882818 10.891494 1.077437 33 H 3.224369 2.146985 6.088953 12.467940 3.140519 34 H 3.497004 5.416928 1.961617 8.143544 4.744205 35 H 5.063491 5.866856 3.314897 10.914437 6.006018 36 H 7.350793 8.954477 3.340548 7.705669 8.581751 37 H 7.624237 9.511489 4.075868 5.620152 8.857393 38 H 8.840883 10.899166 5.825712 3.483120 10.017843 39 H 7.088767 9.347419 4.861809 3.484106 8.221038 40 H 5.505180 7.690830 2.492030 5.632028 6.768442 41 H 3.954683 4.918587 4.919572 10.749643 4.542485 42 H 6.462295 5.754308 8.247161 14.916724 6.339141 43 H 6.035842 5.192058 7.413525 14.629953 6.057763 44 H 3.283720 3.899772 3.763666 10.633865 4.107066 45 H 2.618280 4.195339 2.695623 8.930967 3.814373 46 H 5.622662 7.074593 2.924659 9.531954 6.711087 47 H 6.652015 7.841443 3.442838 10.486266 7.718283 48 H 5.880072 6.795566 4.132829 11.228168 6.761241 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439163 1.547847 0.000000 14 C 4.696057 2.528904 1.560222 0.000000 15 C 5.866768 3.896899 2.549975 1.529057 0.000000 16 C 5.365713 2.892099 2.503823 1.499645 2.477762 17 C 7.054242 4.644492 4.772260 3.903893 4.682961 18 C 6.703037 4.263512 4.238444 3.656524 4.326034 19 C 10.730367 8.836022 8.881285 8.881458 9.192116 20 C 7.544393 5.242687 5.249884 4.912728 5.438201 21 C 8.531230 6.309901 6.508880 6.131034 6.725169 22 C 9.485341 7.381083 7.567873 7.321313 7.829438 23 C 9.563964 7.548664 7.585126 7.508338 7.869312 24 C 8.698386 6.686882 6.541528 6.558261 6.809009 25 C 7.652594 5.486712 5.287335 5.200094 5.508814 26 C 3.289512 2.527679 1.516853 2.516186 3.004279 27 C 4.022405 3.635818 2.525820 3.555064 3.568026 28 C 4.602942 4.770995 3.793498 4.696200 4.572142 29 C 4.614747 5.106150 4.334252 5.072557 5.081153 30 C 3.982061 4.384029 3.832056 4.406774 4.702419 31 C 3.266272 3.081949 2.546910 3.134034 3.707946 32 H 3.123128 4.454047 5.119060 6.635895 7.563719 33 H 1.077244 2.824390 3.702183 4.709049 5.898022 34 H 4.704334 2.636351 1.919525 2.479704 3.009575 35 H 4.634530 2.753615 2.157487 1.089612 2.153875 36 H 7.918889 5.584702 5.822007 4.936900 5.688635 37 H 8.707402 6.489327 6.815433 6.306798 7.009191 38 H 10.311621 8.253828 8.534818 8.253656 8.805333 39 H 9.001826 7.131175 6.870181 7.025387 7.144782 40 H 7.110157 4.980058 4.552586 4.566416 4.737484 41 H 4.530848 3.894654 2.722372 3.780401 3.654377 42 H 5.438131 6.153152 5.413603 6.115846 6.037410 43 H 4.437519 5.042202 4.676269 5.095359 5.453645 44 H 2.639337 1.086296 2.183238 2.663896 4.134571 45 H 3.272496 1.087351 2.157227 2.846412 4.213052 46 H 6.183505 4.174979 2.772046 2.157853 1.088361 47 H 6.752564 4.686185 3.498521 2.163478 1.088354 48 H 5.818317 4.236232 2.805392 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715939 6.598199 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714136 3.015063 2.496367 3.708435 1.398893 22 C 5.964671 4.392390 3.763910 2.446757 2.417182 23 C 6.305754 5.195479 4.257332 1.427017 2.791368 24 C 5.521169 4.938338 3.753446 2.446555 2.417678 25 C 4.140534 3.761286 2.479084 3.709155 1.398279 26 C 3.835225 6.192013 5.722829 10.258404 6.734904 27 C 4.828150 7.187974 6.530392 10.534596 7.363234 28 C 6.071599 8.466953 7.874993 11.877489 8.739431 29 C 6.522904 8.911624 8.507897 12.899060 9.517991 30 C 5.829130 8.135022 7.910537 12.682445 9.047152 31 C 4.500064 6.781968 6.560210 11.426552 7.714736 32 H 7.059077 8.501034 7.732374 10.104220 8.038254 33 H 5.474206 7.182828 7.017735 11.440535 8.010868 34 H 2.470606 4.214448 3.203804 7.088411 3.802999 35 H 2.117625 4.259869 4.326763 9.774130 5.691204 36 H 3.478433 1.076107 2.207416 6.598728 2.934284 37 H 4.825375 2.718524 2.721963 4.570572 2.155799 38 H 6.851484 5.050292 4.634634 2.667511 3.396655 39 H 6.157526 5.876034 4.619403 2.667716 3.397220 40 H 3.756287 4.032602 2.677011 4.580308 2.144386 41 H 4.848020 7.102751 6.268853 9.801704 6.920719 42 H 7.580100 9.971386 9.579907 13.921386 10.586448 43 H 6.474546 8.684548 8.601584 13.555195 9.809011 44 H 3.044652 4.662574 4.599631 9.535516 5.744061 45 H 2.631684 3.929767 3.455138 7.854402 4.314499 46 H 2.745163 4.782459 4.140533 8.473141 5.014445 47 H 2.699102 4.526529 4.395806 9.382158 5.560852 48 H 3.427872 5.713631 5.374996 10.150570 6.475077 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015560 9.053931 8.999724 7.885251 6.674635 27 C 8.706745 9.619114 9.369609 8.139327 7.047019 28 C 10.083730 11.000602 10.733167 9.484542 8.413113 29 C 10.820429 11.834056 11.694413 10.505348 9.356623 30 C 10.279605 11.387088 11.407792 10.316698 9.085838 31 C 8.923607 10.050474 10.126589 9.085133 7.826135 32 H 8.965318 9.528991 9.243453 8.345576 7.704788 33 H 8.978256 10.028604 10.214841 9.380518 8.252761 34 H 5.149412 6.027768 5.844303 4.703573 3.518128 35 H 6.802450 8.064191 8.377854 7.511513 6.139679 36 H 2.909870 4.235158 5.267307 5.289006 4.294265 37 H 1.080595 2.125994 3.378670 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399719 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286565 9.087270 8.705627 7.418925 6.424045 42 H 11.894993 12.899960 12.734553 11.526080 10.397067 43 H 10.990441 12.148136 12.253612 11.212483 9.951787 44 H 6.707926 7.877694 8.206726 7.445652 6.197817 45 H 5.310359 6.355921 6.568164 5.796789 4.631009 46 H 6.362807 7.338520 7.212648 6.061699 4.841994 47 H 6.749256 7.894679 8.044683 7.085016 5.784443 48 H 7.780737 8.868358 8.852766 7.736722 6.467178 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390003 2.373276 2.711019 2.385951 1.380404 32 H 5.139034 5.138071 5.713500 6.260382 6.255922 33 H 3.393443 4.306828 4.736409 4.447860 3.557554 34 H 3.181755 3.591552 4.973208 5.854978 5.614919 35 H 2.709641 3.938198 4.876654 4.949766 4.038842 36 H 7.234997 8.256653 9.528897 9.938486 9.113451 37 H 8.326198 9.154270 10.513620 11.135697 10.472671 38 H 10.034531 10.646543 12.028938 12.830329 12.335219 39 H 8.101307 8.173127 9.470035 10.584984 10.536377 40 H 5.845873 6.097974 7.446178 8.444969 8.270396 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898797 4.197545 5.176107 5.236882 4.263340 45 H 3.443766 4.433339 5.668864 6.124765 5.451778 46 H 3.360044 3.611774 4.716672 5.485282 5.324359 47 H 3.995972 4.611114 5.522660 5.913015 5.448152 48 H 2.664148 3.038906 3.795325 4.214934 3.949904 31 32 33 34 35 31 C 0.000000 32 H 5.718164 0.000000 33 H 2.931710 4.152732 0.000000 34 H 4.416221 5.387797 5.245910 0.000000 35 H 2.804194 7.004723 4.399329 3.488919 0.000000 36 H 7.763597 9.348417 8.016959 5.250813 5.199752 37 H 9.098590 9.414018 9.050774 5.696935 6.828779 38 H 10.984060 10.350210 10.832969 7.057761 8.936616 39 H 9.377561 8.349984 9.753023 4.964101 8.038100 40 H 7.067448 7.169711 7.724839 2.691319 5.585029 41 H 3.358316 5.064831 5.006068 3.154309 4.414028 42 H 3.376734 6.944026 5.221622 6.904316 5.947109 43 H 2.129375 6.934686 3.784780 6.532455 4.530395 44 H 2.971872 5.153341 2.541460 3.533682 2.451238 45 H 4.131009 4.682109 3.705329 2.395318 3.255528 46 H 4.353272 7.438468 6.391714 2.553098 3.054028 47 H 4.500957 8.579769 6.691606 3.837539 2.508617 48 H 3.199581 7.595496 5.774705 3.652752 2.478191 36 37 38 39 40 36 H 0.000000 37 H 2.263703 0.000000 38 H 4.686250 2.449370 0.000000 39 H 6.303974 4.943485 4.291451 0.000000 40 H 4.768681 4.285771 4.942301 2.466037 0.000000 41 H 8.176005 8.844870 10.138397 7.348751 5.423006 42 H 10.993689 12.213704 13.901005 11.567006 9.466489 43 H 9.610215 11.098937 13.062587 11.485919 9.182592 44 H 5.522603 6.719326 8.685096 7.983305 5.777367 45 H 4.826406 5.502890 7.206470 6.318657 4.272412 46 H 5.800076 6.802257 8.358604 6.287262 3.970738 47 H 5.429700 6.936723 8.818385 7.499599 5.132903 48 H 6.718218 8.072455 9.857066 7.990496 5.625075 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657502 6.246347 4.715464 0.000000 45 H 4.478290 7.181648 6.118512 1.767101 0.000000 46 H 3.371591 6.436955 6.187936 4.651611 4.331814 47 H 4.720294 6.816463 6.074750 4.766780 4.906348 48 H 3.315856 5.104035 4.705318 4.427657 4.776917 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389121 0.0704131 0.0657429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6405329138 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6006810733 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= 0.000000 0.000003 -0.000003 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 214. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1709 1591. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 214. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3007 1519. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 A.U. after 2 cycles NFock= 2 Conv=0.83D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000245 0.000005602 0.000002156 2 9 0.000002871 0.000004279 0.000002010 3 9 -0.000002673 -0.000002421 -0.000001288 4 8 -0.000001074 -0.000001360 -0.000000642 5 7 0.000004508 -0.000001318 0.000000112 6 7 0.000004675 -0.000003768 -0.000000865 7 7 0.000007453 -0.000003191 -0.000000224 8 7 -0.000001338 0.000001272 0.000000215 9 7 -0.000003578 -0.000007457 -0.000003250 10 6 0.000006167 -0.000004467 -0.000001123 11 6 0.000006466 -0.000000841 0.000000447 12 6 0.000003088 0.000000522 0.000000593 13 6 0.000000302 0.000000874 0.000000323 14 6 -0.000001101 0.000003146 0.000001143 15 6 -0.000004028 0.000003353 0.000000788 16 6 -0.000001135 0.000003265 0.000000978 17 6 -0.000000202 0.000003997 0.000001439 18 6 -0.000001255 0.000001631 0.000000848 19 6 -0.000003326 -0.000005794 -0.000002797 20 6 -0.000001655 -0.000000203 -0.000000390 21 6 -0.000000817 -0.000000108 -0.000000044 22 6 -0.000001291 -0.000001941 -0.000000930 23 6 -0.000002729 -0.000003950 -0.000001808 24 6 -0.000003410 -0.000004204 -0.000001936 25 6 -0.000002847 -0.000002365 -0.000001243 26 6 0.000000049 0.000000930 0.000000365 27 6 -0.000001290 -0.000000842 -0.000000437 28 6 -0.000001425 -0.000000642 -0.000000490 29 6 -0.000000059 0.000001026 0.000000409 30 6 0.000001382 0.000002705 0.000001287 31 6 0.000001587 0.000002531 0.000001121 32 1 0.000006521 -0.000006690 -0.000001754 33 1 0.000006803 0.000000886 0.000001194 34 1 -0.000001301 -0.000001158 -0.000000631 35 1 -0.000000106 0.000004717 0.000001818 36 1 0.000000127 0.000004810 0.000001863 37 1 0.000000113 0.000001544 0.000000605 38 1 -0.000000804 -0.000001717 -0.000000814 39 1 -0.000004424 -0.000005791 -0.000002790 40 1 -0.000003489 -0.000002494 -0.000001434 41 1 -0.000002258 -0.000002268 -0.000001139 42 1 -0.000000173 0.000001056 0.000000405 43 1 0.000002416 0.000004156 0.000001888 44 1 0.000004098 0.000002329 0.000001410 45 1 0.000003120 0.000000086 0.000000401 46 1 -0.000005028 0.000001764 0.000000055 47 1 -0.000004965 0.000005021 0.000001319 48 1 -0.000004212 0.000003487 0.000000837 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007457 RMS 0.000002781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000205 RMS 0.000000046 Search for a local minimum. Step number 63 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 63 DE= -5.55D-11 DEPred=-3.20D-12 R= 1.73D+01 Trust test= 1.73D+01 RLast= 1.91D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 ITU= -1 0 0 Eigenvalues --- 0.00150 0.00236 0.00315 0.00372 0.00691 Eigenvalues --- 0.00843 0.01142 0.01358 0.01687 0.01778 Eigenvalues --- 0.01830 0.01893 0.01953 0.02112 0.02124 Eigenvalues --- 0.02184 0.02194 0.02229 0.02240 0.02241 Eigenvalues --- 0.02252 0.02257 0.02273 0.02282 0.02285 Eigenvalues --- 0.02298 0.02313 0.02316 0.02324 0.02558 Eigenvalues --- 0.02581 0.02664 0.03173 0.03848 0.04718 Eigenvalues --- 0.04841 0.04978 0.05388 0.05453 0.05602 Eigenvalues --- 0.05697 0.05964 0.05980 0.06550 0.06969 Eigenvalues --- 0.07573 0.08324 0.08488 0.09609 0.12760 Eigenvalues --- 0.15085 0.15574 0.15806 0.15895 0.15986 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16019 Eigenvalues --- 0.16035 0.16081 0.16163 0.16468 0.17100 Eigenvalues --- 0.19196 0.19485 0.20789 0.22058 0.22263 Eigenvalues --- 0.22834 0.22899 0.23112 0.23632 0.24032 Eigenvalues --- 0.24236 0.24660 0.24947 0.24998 0.25080 Eigenvalues --- 0.25217 0.25718 0.25854 0.26442 0.26480 Eigenvalues --- 0.29559 0.30045 0.30507 0.31420 0.32596 Eigenvalues --- 0.33735 0.34152 0.34837 0.34958 0.34999 Eigenvalues --- 0.35079 0.35147 0.35377 0.35846 0.35950 Eigenvalues --- 0.35985 0.35997 0.36038 0.36090 0.36180 Eigenvalues --- 0.36405 0.36492 0.36619 0.37193 0.38499 Eigenvalues --- 0.39188 0.40260 0.41491 0.42346 0.42928 Eigenvalues --- 0.43210 0.43894 0.46119 0.46339 0.46896 Eigenvalues --- 0.47205 0.47402 0.47634 0.48028 0.48356 Eigenvalues --- 0.48842 0.49469 0.50493 0.52217 0.52798 Eigenvalues --- 0.53494 0.53871 0.54579 0.55814 0.60183 Eigenvalues --- 0.63599 0.67418 1.29065 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-3.49968821D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49904355D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005074 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 -0.00000 0.00000 -0.00000 -0.00000 3.27145 R2 3.23498 -0.00000 0.00000 -0.00000 -0.00000 3.23498 R3 2.56207 0.00000 0.00000 -0.00000 -0.00000 2.56207 R4 2.53989 0.00000 0.00000 0.00000 0.00000 2.53989 R5 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R6 1.83791 -0.00000 0.00000 -0.00000 -0.00000 1.83791 R7 2.54863 0.00000 0.00000 0.00000 0.00000 2.54863 R8 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R9 2.72579 -0.00000 0.00000 0.00000 0.00000 2.72579 R10 2.49241 0.00000 0.00000 0.00000 0.00000 2.49241 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49187 0.00000 0.00000 0.00000 0.00000 2.49187 R13 2.45953 0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19096 0.00000 0.00000 0.00000 0.00000 2.19096 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92501 -0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05480 -0.00000 0.00000 -0.00000 -0.00000 2.05480 R21 2.94839 0.00000 0.00000 -0.00000 -0.00000 2.94839 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 -0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05907 -0.00000 0.00000 0.00000 0.00000 2.05907 R26 2.05670 -0.00000 0.00000 -0.00000 -0.00000 2.05670 R27 2.05669 -0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58397 -0.00000 0.00000 -0.00000 -0.00000 2.58397 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 -0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69667 -0.00000 0.00000 -0.00000 -0.00000 2.69667 R33 2.64352 0.00000 0.00000 0.00000 0.00000 2.64353 R34 2.64236 0.00000 0.00000 0.00000 0.00000 2.64236 R35 2.60987 -0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64087 -0.00000 0.00000 -0.00000 -0.00000 2.64087 R40 2.61221 -0.00000 0.00000 0.00000 0.00000 2.61221 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62874 -0.00000 0.00000 -0.00000 -0.00000 2.62874 R44 2.62672 -0.00000 0.00000 -0.00000 -0.00000 2.62672 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85433 0.00000 0.00000 -0.00000 -0.00000 1.85432 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12737 -0.00000 0.00000 0.00000 0.00000 2.12737 A5 2.23743 0.00000 0.00000 0.00000 0.00000 2.23743 A6 1.78478 0.00000 0.00000 0.00000 0.00000 1.78478 A7 1.78531 0.00000 0.00000 -0.00000 -0.00000 1.78531 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01154 0.00000 0.00000 0.00000 0.00000 2.01154 A10 2.12122 -0.00000 0.00000 -0.00000 -0.00000 2.12122 A11 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13894 -0.00000 0.00000 0.00000 0.00000 2.13895 A14 2.21680 -0.00000 0.00000 -0.00000 -0.00000 2.21680 A15 1.97138 -0.00000 0.00000 -0.00000 -0.00000 1.97138 A16 1.87805 0.00000 0.00000 -0.00000 -0.00000 1.87805 A17 1.88557 0.00000 0.00000 0.00000 0.00000 1.88557 A18 1.93271 0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.89600 0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89846 -0.00000 0.00000 -0.00000 -0.00000 1.89845 A21 1.91363 -0.00000 0.00000 0.00000 0.00000 1.91363 A22 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A23 1.86737 0.00000 0.00000 -0.00000 -0.00000 1.86737 A24 1.90082 0.00000 0.00000 0.00000 0.00000 1.90082 A25 1.93953 0.00000 0.00000 -0.00000 -0.00000 1.93953 A26 1.91474 -0.00000 0.00000 -0.00000 -0.00000 1.91474 A27 1.94185 -0.00000 0.00000 -0.00000 -0.00000 1.94185 A28 1.91654 0.00000 0.00000 0.00000 0.00000 1.91655 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91611 -0.00000 0.00000 -0.00000 -0.00000 1.91611 A31 1.91165 0.00000 0.00000 -0.00000 -0.00000 1.91165 A32 1.89729 -0.00000 0.00000 -0.00000 -0.00000 1.89729 A33 1.91840 0.00000 0.00000 0.00000 0.00000 1.91840 A34 1.92619 -0.00000 0.00000 0.00000 0.00000 1.92619 A35 1.92875 -0.00000 0.00000 -0.00000 -0.00000 1.92875 A36 1.89860 -0.00000 0.00000 0.00000 0.00000 1.89860 A37 1.89715 -0.00000 0.00000 0.00000 0.00000 1.89715 A38 1.89412 0.00000 0.00000 -0.00000 -0.00000 1.89412 A39 1.98586 -0.00000 0.00000 -0.00000 -0.00000 1.98586 A40 2.15092 0.00000 0.00000 -0.00000 -0.00000 2.15091 A41 2.14637 0.00000 0.00000 0.00000 0.00000 2.14638 A42 1.92942 0.00000 0.00000 0.00000 0.00000 1.92942 A43 2.10526 -0.00000 0.00000 -0.00000 -0.00000 2.10526 A44 2.24839 -0.00000 0.00000 0.00000 0.00000 2.24839 A45 1.98930 -0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08563 -0.00000 0.00000 0.00000 0.00000 2.08563 A47 2.20822 0.00000 0.00000 0.00000 0.00000 2.20822 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.09200 0.00000 0.00000 0.00000 0.00000 2.09200 A50 2.07558 -0.00000 0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09869 -0.00000 0.00000 0.00000 0.00000 2.09869 A53 2.07607 0.00000 0.00000 -0.00000 -0.00000 2.07607 A54 2.08995 0.00000 0.00000 0.00000 0.00000 2.08995 A55 2.09985 -0.00000 0.00000 -0.00000 -0.00000 2.09985 A56 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09498 -0.00000 0.00000 0.00000 0.00000 2.09498 A59 2.09444 0.00000 0.00000 -0.00000 -0.00000 2.09444 A60 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A61 2.09333 0.00000 0.00000 0.00000 0.00000 2.09333 A62 2.10009 -0.00000 0.00000 -0.00000 -0.00000 2.10009 A63 2.10828 -0.00000 0.00000 0.00000 0.00000 2.10828 A64 2.08217 0.00000 0.00000 0.00000 0.00000 2.08217 A65 2.09272 0.00000 0.00000 -0.00000 -0.00000 2.09271 A66 2.10367 -0.00000 0.00000 0.00000 0.00000 2.10367 A67 2.13468 0.00000 0.00000 -0.00000 -0.00000 2.13468 A68 2.04482 -0.00000 0.00000 0.00000 0.00000 2.04482 A69 2.08939 -0.00000 0.00000 -0.00000 -0.00000 2.08939 A70 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A71 2.10338 -0.00000 0.00000 -0.00000 -0.00000 2.10338 A72 2.06839 -0.00000 0.00000 -0.00000 -0.00000 2.06839 A73 2.07459 0.00000 0.00000 0.00000 0.00000 2.07459 A74 2.14020 -0.00000 0.00000 0.00000 0.00000 2.14020 A75 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 A76 2.09992 0.00000 0.00000 0.00000 0.00000 2.09992 A77 2.12063 0.00000 0.00000 -0.00000 -0.00000 2.12063 A78 2.07782 0.00000 0.00000 0.00000 0.00000 2.07782 A79 2.12174 -0.00000 0.00000 -0.00000 -0.00000 2.12174 A80 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A81 2.07383 -0.00000 0.00000 -0.00000 -0.00000 2.07383 A82 2.05767 -0.00000 0.00000 0.00000 0.00000 2.05767 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 A85 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D1 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D2 3.13292 -0.00000 0.00000 -0.00001 -0.00001 3.13291 D3 0.00533 0.00000 0.00000 0.00000 0.00000 0.00533 D4 -3.12095 0.00000 0.00000 -0.00000 -0.00000 -3.12095 D5 1.24345 0.00000 0.00000 -0.00002 -0.00002 1.24343 D6 -0.85139 -0.00000 0.00000 -0.00002 -0.00002 -0.85141 D7 -2.93463 0.00000 0.00000 -0.00002 -0.00002 -2.93465 D8 0.00645 0.00000 0.00000 -0.00000 -0.00000 0.00645 D9 3.07608 -0.00000 0.00000 -0.00000 -0.00000 3.07608 D10 -0.00818 0.00000 0.00000 0.00000 0.00000 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-0.00298 D121 3.12265 0.00000 0.00000 0.00000 0.00000 3.12265 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 0.00000 0.00000 0.00000 0.00000 -0.01617 D124 -3.13695 0.00000 0.00000 -0.00000 -0.00000 -3.13695 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000278 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-2.246443D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902585 8.103104 6.706876 2 9 0 -1.698114 11.030794 3.033347 3 9 0 2.321021 9.169910 -0.074357 4 8 0 1.177338 8.315310 4.492168 5 7 0 1.079701 11.286596 4.980810 6 7 0 2.365435 11.070268 5.325805 7 7 0 2.158778 13.024907 4.211945 8 7 0 -0.480473 7.326297 6.511774 9 7 0 3.576965 4.015026 12.028708 10 6 0 2.968379 12.139985 4.844415 11 6 0 0.977447 12.448236 4.315475 12 6 0 0.046943 10.313763 5.240820 13 6 0 0.063496 9.133595 4.239440 14 6 0 -1.258096 8.319208 4.395840 15 6 0 -1.262432 7.089530 3.487055 16 6 0 -1.427852 7.895330 5.824281 17 6 0 -2.170536 7.374816 8.072244 18 6 0 -0.877195 7.027840 7.795467 19 6 0 2.820685 4.525181 11.313159 20 6 0 0.069106 6.385339 8.712507 21 6 0 -0.209335 6.270857 10.078621 22 6 0 0.686386 5.659956 10.934118 23 6 0 1.889788 5.153240 10.432618 24 6 0 2.181321 5.264801 9.070436 25 6 0 1.275676 5.875443 8.223245 26 6 0 0.192689 9.629686 2.811838 27 6 0 1.221279 9.171721 1.994924 28 6 0 1.317592 9.628086 0.693548 29 6 0 0.423876 10.533490 0.153347 30 6 0 -0.604494 11.000384 0.960181 31 6 0 -0.698075 10.542402 2.259031 32 1 0 4.029051 12.289340 4.960757 33 1 0 0.037752 12.824103 3.946490 34 1 0 0.992101 7.854221 5.328231 35 1 0 -2.085123 8.975008 4.125275 36 1 0 -2.727380 7.232153 8.981958 37 1 0 -1.127508 6.672727 10.482534 38 1 0 0.464540 5.578125 11.988069 39 1 0 3.110607 4.872207 8.684047 40 1 0 1.494852 5.956590 7.169194 41 1 0 1.937689 8.464902 2.381602 42 1 0 0.534336 10.864959 -0.868181 43 1 0 -1.329085 11.713576 0.596378 44 1 0 -0.907525 10.831490 5.209387 45 1 0 0.199138 9.920965 6.243257 46 1 0 -0.411969 6.452173 3.721614 47 1 0 -2.177929 6.518010 3.627576 48 1 0 -1.197616 7.387363 2.442083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849427 0.000000 3 F 8.626080 5.410560 0.000000 4 O 4.647122 4.215476 4.784506 0.000000 5 N 5.382614 3.402103 5.619248 3.012780 0.000000 6 N 6.201891 4.665763 5.724953 3.113891 1.348677 7 N 7.487739 4.499022 5.767124 4.818927 2.185701 8 N 2.551103 5.225457 7.390832 2.793795 4.523489 9 N 9.328389 12.568372 13.214931 9.002782 10.430000 10 C 7.364332 5.127029 5.782278 4.237929 2.077012 11 C 6.297112 3.288102 5.641209 4.141527 1.342585 12 C 3.966869 2.903841 5.893296 2.414971 1.442428 13 C 3.993468 2.856097 4.868940 1.405029 2.493535 14 C 2.844633 3.066383 5.789337 2.437342 3.822679 15 C 3.752956 3.991145 5.463769 2.909514 5.033116 16 C 1.731179 4.206363 7.104402 2.955998 4.301157 17 C 1.711879 6.243384 9.474363 4.990965 5.951724 18 C 2.538391 6.274978 8.760775 4.097618 5.467059 19 C 8.171609 11.458527 12.308481 7.974433 9.425836 20 C 3.975452 7.546932 9.488621 4.771187 6.242530 21 C 4.688218 8.631880 10.857724 6.108282 7.266837 22 C 6.059642 9.846519 11.669547 6.985031 8.200954 23 C 6.749052 10.107814 11.256826 6.767217 8.245999 24 C 6.283986 9.205603 9.944679 5.592327 7.362106 25 C 4.971892 7.896589 8.988685 4.459098 6.311288 26 C 5.204084 2.363748 3.615427 2.349602 2.869945 27 C 6.352219 3.613493 2.343365 2.640378 3.661729 28 C 7.503038 4.066538 1.344051 4.021513 4.603028 29 C 7.740857 3.611725 2.347415 4.930862 4.929674 30 C 6.833737 2.344130 3.602713 4.781159 4.368512 31 C 5.531127 1.355791 4.055043 3.669334 3.335026 32 H 8.283785 6.172460 6.164462 4.913732 3.115215 33 H 6.209118 2.657634 5.893527 4.682482 2.125890 34 H 4.138984 4.753353 5.717081 0.972583 3.451025 35 H 2.844841 2.359733 6.090074 3.348652 4.011420 36 H 2.442386 7.132674 10.547895 6.047997 6.851390 37 H 4.410495 8.649204 11.383155 6.625321 7.511891 38 H 6.753077 10.704939 12.722011 8.011791 9.059069 39 H 7.106784 9.642739 9.787918 5.758849 7.680034 40 H 4.915151 7.283393 7.967246 3.582017 5.776706 41 H 6.501319 4.497515 2.583740 2.248333 3.931156 42 H 8.764802 4.498138 2.587584 5.970553 5.889473 43 H 7.269773 2.557575 4.499266 5.745220 5.020739 44 H 3.696868 2.323769 6.411109 3.345478 2.051448 45 H 3.624949 3.890348 6.706617 2.569302 2.057695 46 H 4.223805 4.805377 5.409688 2.567281 5.213664 47 H 3.538324 4.576960 6.401362 3.903284 5.931510 48 H 4.648404 3.724874 4.678755 3.271749 5.180283 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850054 6.687975 0.000000 9 N 9.806791 12.012118 7.606831 0.000000 10 C 1.318929 1.355934 6.151931 10.862753 0.000000 11 C 2.201379 1.318640 5.760513 11.720515 2.082931 12 C 2.440272 3.587302 3.289140 9.910124 3.467999 13 C 3.198408 4.419647 2.953935 9.960769 4.224065 14 C 4.643613 5.818286 2.463280 10.008220 5.715124 15 C 5.691107 6.889039 3.133121 10.287476 6.726759 16 C 4.971693 6.463444 1.301527 8.865656 6.189029 17 C 6.463306 8.097432 2.300812 7.744389 7.715838 18 C 5.740654 7.617321 1.376348 6.843750 7.044940 19 C 8.882220 11.095526 6.465075 1.159408 9.992583 20 C 6.220244 8.288887 2.455741 5.377792 7.515575 21 C 7.228626 9.254352 3.729593 4.819510 8.481830 22 C 7.971440 10.079586 4.867790 3.501338 9.180564 23 C 7.830518 10.036547 5.070832 2.586425 9.011437 24 C 6.910832 9.155582 4.228671 3.501590 8.108445 25 C 6.047226 8.245316 2.849240 4.820646 7.316162 26 C 3.621620 4.165734 4.410019 11.310545 4.258806 27 C 4.001042 4.543251 5.167541 11.524651 4.470184 28 C 4.963433 4.962369 6.510224 12.849010 5.124884 29 C 5.550865 5.068458 7.178686 13.908866 5.573279 30 C 5.280533 4.723171 6.658414 13.740164 5.399202 31 C 4.366788 4.258910 5.336338 12.503167 4.762285 32 H 2.094521 2.144691 6.882823 10.891492 1.077437 33 H 3.224369 2.146985 6.088933 12.467883 3.140519 34 H 3.497000 5.416939 1.961619 8.143545 4.744210 35 H 5.063482 5.866847 3.314895 10.914436 6.006007 36 H 7.350873 8.954527 3.340548 7.705670 8.581826 37 H 7.624360 9.511580 4.075873 5.620151 8.857515 38 H 8.840973 10.899225 5.825715 3.483119 10.017935 39 H 7.088655 9.347310 4.861808 3.484107 8.220925 40 H 5.505062 7.690724 2.492028 5.632028 6.768328 41 H 3.954647 4.918606 4.919578 10.749663 4.542467 42 H 6.462239 5.754292 8.247163 14.916732 6.339085 43 H 6.035794 5.192024 7.413520 14.629941 6.057709 44 H 3.283723 3.899767 3.763637 10.633813 4.107066 45 H 2.618292 4.195339 2.695603 8.930917 3.814381 46 H 5.622651 7.074603 2.924684 9.532003 6.711083 47 H 6.652006 7.841443 3.442860 10.486312 7.718276 48 H 5.880049 6.795565 4.132845 11.228207 6.761223 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439176 1.547847 0.000000 14 C 4.696060 2.528906 1.560222 0.000000 15 C 5.866777 3.896900 2.549975 1.529058 0.000000 16 C 5.365716 2.892103 2.503825 1.499645 2.477762 17 C 7.054268 4.644522 4.772273 3.903892 4.682948 18 C 6.703039 4.263513 4.238448 3.656526 4.326041 19 C 10.730326 8.835985 8.881277 8.881464 9.192151 20 C 7.544381 5.242672 5.249883 4.912731 5.438219 21 C 8.531255 6.309919 6.508897 6.131039 6.725175 22 C 9.485351 7.381087 7.567885 7.321319 7.829452 23 C 9.563931 7.548632 7.585119 7.508344 7.869343 24 C 8.698316 6.686819 6.541504 6.558265 6.809054 25 C 7.652529 5.486650 5.287309 5.200097 5.508856 26 C 3.289527 2.527677 1.516853 2.516185 3.004279 27 C 4.022432 3.635817 2.525820 3.555063 3.568025 28 C 4.602966 4.770993 3.793498 4.696199 4.572141 29 C 4.614759 5.106147 4.334252 5.072556 5.081153 30 C 3.982061 4.384026 3.832055 4.406773 4.702420 31 C 3.266272 3.081946 2.546909 3.134034 3.707947 32 H 3.123128 4.454047 5.119049 6.635888 7.563705 33 H 1.077244 2.824391 3.702206 4.709057 5.898042 34 H 4.704345 2.636344 1.919524 2.479708 3.009585 35 H 4.634525 2.753617 2.157486 1.089612 2.153874 36 H 7.918921 5.584738 5.822022 4.936898 5.688617 37 H 8.707465 6.489379 6.815466 6.306805 7.009183 38 H 10.311653 8.253849 8.534838 8.253663 8.805340 39 H 9.001722 7.131086 6.870142 7.025390 7.144839 40 H 7.110055 4.979962 4.552538 4.566419 4.737543 41 H 4.530881 3.894655 2.722373 3.780400 3.654374 42 H 5.438143 6.153150 5.413603 6.115846 6.037410 43 H 4.437511 5.042199 4.676268 5.095359 5.453647 44 H 2.639330 1.086296 2.183238 2.663892 4.134569 45 H 3.272492 1.087351 2.157228 2.846420 4.213059 46 H 6.183519 4.174980 2.772045 2.157853 1.088361 47 H 6.752569 4.686187 3.498521 2.163478 1.088354 48 H 5.818327 4.236233 2.805391 2.165446 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222912 1.367380 0.000000 19 C 7.715941 6.598200 5.684344 0.000000 20 C 3.586475 2.530810 1.466033 4.218384 0.000000 21 C 4.714138 3.015059 2.496367 3.708435 1.398893 22 C 5.964674 4.392388 3.763910 2.446757 2.417183 23 C 6.305757 5.195479 4.257333 1.427017 2.791368 24 C 5.521171 4.938341 3.753447 2.446555 2.417679 25 C 4.140535 3.761289 2.479085 3.709155 1.398279 26 C 3.835226 6.192022 5.722833 10.258401 6.734906 27 C 4.828152 7.187983 6.530400 10.534607 7.363243 28 C 6.071600 8.466960 7.875000 11.877502 8.739441 29 C 6.522905 8.911629 8.507901 12.899065 9.517996 30 C 5.829130 8.135027 7.910538 12.682439 9.047151 31 C 4.500064 6.781975 6.560211 11.426542 7.714732 32 H 7.059093 8.501105 7.732414 10.104224 8.038285 33 H 5.474203 7.182834 7.017722 11.440482 8.010842 34 H 2.470613 4.214464 3.203815 7.088413 3.803007 35 H 2.117624 4.259868 4.326762 9.774129 5.691202 36 H 3.478433 1.076107 2.207416 6.598729 2.934285 37 H 4.825379 2.718517 2.721964 4.570571 2.155799 38 H 6.851486 5.050288 4.634634 2.667510 3.396655 39 H 6.157527 5.876038 4.619404 2.667716 3.397221 40 H 3.756288 4.032609 2.677013 4.580307 2.144386 41 H 4.848022 7.102760 6.268864 9.801724 6.920733 42 H 7.580100 9.971390 9.579911 13.921394 10.586454 43 H 6.474545 8.684553 8.601583 13.555184 9.809006 44 H 3.044647 4.662590 4.599618 9.535466 5.744033 45 H 2.631698 3.929813 3.455145 7.854356 4.314482 46 H 2.745165 4.782448 4.140544 8.473188 5.014470 47 H 2.699100 4.526504 4.395811 9.382201 5.560871 48 H 3.427871 5.713619 5.375002 10.150606 6.475094 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421629 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015578 9.053945 8.999723 7.885235 6.674618 27 C 8.706769 9.619137 9.369620 8.139323 7.047013 28 C 10.083753 11.000625 10.733180 9.484542 8.413110 29 C 10.820447 11.834073 11.694419 10.505341 9.356614 30 C 10.279617 11.387096 11.407787 10.316681 9.085821 31 C 8.923618 10.050480 10.126581 9.085111 7.826113 32 H 8.965411 9.529071 9.243465 8.345521 7.704738 33 H 8.978258 10.028593 10.214795 9.380445 8.252694 34 H 5.149437 6.027789 5.844306 4.703556 3.518108 35 H 6.802451 8.064191 8.377853 7.511511 6.139677 36 H 2.909864 4.235154 5.267308 5.289011 4.294271 37 H 1.080595 2.125993 3.378670 3.863240 3.393426 38 H 2.140088 1.080150 2.152042 3.399719 3.862673 39 H 3.863039 3.400031 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286594 9.087299 8.705646 7.418929 6.424044 42 H 11.895011 12.899978 12.734561 11.526076 10.397060 43 H 10.990449 12.148141 12.253603 11.212462 9.951768 44 H 6.707927 7.877681 8.206682 7.445582 6.197750 45 H 5.310382 6.355926 6.568124 5.796711 4.630932 46 H 6.362819 7.338543 7.212690 6.061757 4.842049 47 H 6.749253 7.894689 8.044720 7.085077 5.784500 48 H 7.780745 8.868374 8.852797 7.736766 6.467217 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390002 2.373276 2.711019 2.385951 1.380404 32 H 5.138997 5.138025 5.713437 6.260311 6.255858 33 H 3.393485 4.306883 4.736470 4.447914 3.557594 34 H 3.181755 3.591554 4.973210 5.854980 5.614919 35 H 2.709640 3.938196 4.876652 4.949764 4.038841 36 H 7.235008 8.256662 9.528904 9.938492 9.113458 37 H 8.326229 9.154304 10.513653 11.135726 10.472696 38 H 10.034553 10.646574 12.028968 12.830353 12.335236 39 H 8.101277 8.173112 9.470025 10.584966 10.536348 40 H 5.845838 6.097949 7.446160 8.444947 8.270366 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140641 1.079625 2.158281 43 H 3.400979 3.862812 3.370995 2.159109 1.079828 44 H 2.898801 4.197549 5.176112 5.236887 4.263345 45 H 3.443765 4.433336 5.668860 6.124761 5.451776 46 H 3.360043 3.611772 4.716671 5.485282 5.324359 47 H 3.995971 4.611112 5.522659 5.913015 5.448153 48 H 2.664147 3.038905 3.795324 4.214934 3.949905 31 32 33 34 35 31 C 0.000000 32 H 5.718115 0.000000 33 H 2.931743 4.152732 0.000000 34 H 4.416220 5.387800 5.245924 0.000000 35 H 2.804193 7.004710 4.399329 3.488922 0.000000 36 H 7.763606 9.348506 8.016969 5.250831 5.199750 37 H 9.098615 9.414163 9.050808 5.696974 6.828782 38 H 10.984075 10.350327 10.832975 7.057789 8.936617 39 H 9.377527 8.349869 9.752925 4.964069 8.038096 40 H 7.067412 7.169595 7.724746 2.691265 5.585026 41 H 3.358316 5.064797 5.006124 3.154313 4.414026 42 H 3.376734 6.943948 5.221676 6.904318 5.947107 43 H 2.129375 6.934619 3.784808 6.532454 4.530394 44 H 2.971876 5.153342 2.541449 3.533672 2.451237 45 H 4.131008 4.682119 3.705320 2.395307 3.255539 46 H 4.353272 7.438458 6.391738 2.553109 3.054027 47 H 4.500958 8.579757 6.691619 3.837548 2.508617 48 H 3.199582 7.595469 5.774732 3.652761 2.478189 36 37 38 39 40 36 H 0.000000 37 H 2.263686 0.000000 38 H 4.686242 2.449369 0.000000 39 H 6.303981 4.943485 4.291450 0.000000 40 H 4.768691 4.285772 4.942300 2.466036 0.000000 41 H 8.176016 8.844909 10.138434 7.348742 5.422985 42 H 10.993693 12.213732 13.901030 11.566992 9.466471 43 H 9.610220 11.098958 13.062599 11.485887 9.182561 44 H 5.522625 6.719358 8.685099 7.983214 5.777276 45 H 4.826458 5.502955 7.206495 6.318550 4.272295 46 H 5.800061 6.802255 8.358618 6.287335 3.970816 47 H 5.429668 6.936697 8.818382 7.499678 5.132988 48 H 6.718201 8.072451 9.857076 7.990551 5.625128 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657506 6.246352 4.715469 0.000000 45 H 4.478287 7.181645 6.118510 1.767101 0.000000 46 H 3.371588 6.436955 6.187937 4.651609 4.331818 47 H 4.720292 6.816464 6.074752 4.766778 4.906357 48 H 3.315854 5.104036 4.705320 4.427656 4.776922 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389122 0.0704133 0.0657427 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6406071643 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6007553213 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= 0.000008 -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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2529. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1363 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2529. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 1211 313. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 A.U. after 4 cycles NFock= 4 Conv=0.71D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000141 0.000005755 0.000002261 2 9 0.000002859 0.000004318 0.000002018 3 9 -0.000002818 -0.000002335 -0.000001199 4 8 -0.000001005 -0.000001315 -0.000000535 5 7 0.000004831 -0.000001093 0.000000144 6 7 0.000004532 -0.000003665 -0.000000813 7 7 0.000007155 -0.000002996 -0.000000298 8 7 -0.000001531 0.000001235 0.000000416 9 7 -0.000003681 -0.000007408 -0.000003390 10 6 0.000006229 -0.000004915 -0.000000930 11 6 0.000006347 -0.000001063 0.000000213 12 6 0.000003220 0.000000644 0.000000613 13 6 0.000000148 0.000000804 0.000000352 14 6 -0.000001066 0.000003218 0.000000988 15 6 -0.000004040 0.000003392 0.000000833 16 6 -0.000000622 0.000002856 0.000001418 17 6 -0.000000331 0.000004079 0.000001622 18 6 -0.000000883 0.000001720 -0.000000055 19 6 -0.000003170 -0.000005903 -0.000002552 20 6 -0.000001583 -0.000000279 -0.000000184 21 6 -0.000000959 0.000000019 -0.000000232 22 6 -0.000001481 -0.000001787 -0.000000893 23 6 -0.000002484 -0.000004069 -0.000001842 24 6 -0.000003557 -0.000004168 -0.000002183 25 6 -0.000002906 -0.000002351 -0.000001294 26 6 0.000000374 0.000000701 0.000000281 27 6 -0.000001212 -0.000000880 -0.000000490 28 6 -0.000001192 -0.000000872 -0.000000437 29 6 -0.000000038 0.000001052 0.000000347 30 6 0.000001271 0.000002806 0.000001194 31 6 0.000001281 0.000002695 0.000001181 32 1 0.000006616 -0.000006623 -0.000001727 33 1 0.000006863 0.000000904 0.000001187 34 1 -0.000001382 -0.000001128 -0.000000685 35 1 -0.000000124 0.000004766 0.000001790 36 1 0.000000103 0.000004807 0.000001914 37 1 0.000000201 0.000001569 0.000000620 38 1 -0.000000794 -0.000001703 -0.000000661 39 1 -0.000004404 -0.000005852 -0.000002784 40 1 -0.000003532 -0.000002548 -0.000001312 41 1 -0.000002319 -0.000002173 -0.000001140 42 1 -0.000000153 0.000001070 0.000000350 43 1 0.000002408 0.000004143 0.000001906 44 1 0.000004009 0.000002329 0.000001421 45 1 0.000003143 -0.000000015 0.000000391 46 1 -0.000005023 0.000001767 0.000000063 47 1 -0.000004972 0.000005027 0.000001328 48 1 -0.000004189 0.000003465 0.000000786 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007408 RMS 0.000002784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000365 RMS 0.000000077 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= 9.09D-11 DEPred=-2.25D-11 R=-4.05D+00 Trust test=-4.05D+00 RLast= 1.51D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 ITU= 1 -1 0 0 Eigenvalues --- 0.00215 0.00231 0.00278 0.00354 0.00690 Eigenvalues --- 0.00845 0.01137 0.01351 0.01687 0.01773 Eigenvalues --- 0.01826 0.01888 0.01953 0.02111 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02238 0.02241 Eigenvalues --- 0.02252 0.02257 0.02272 0.02282 0.02284 Eigenvalues --- 0.02299 0.02313 0.02316 0.02325 0.02535 Eigenvalues --- 0.02583 0.02658 0.03170 0.03825 0.04717 Eigenvalues --- 0.04838 0.04968 0.05387 0.05447 0.05599 Eigenvalues --- 0.05697 0.05936 0.05978 0.06545 0.06927 Eigenvalues --- 0.07556 0.08266 0.08462 0.09612 0.12740 Eigenvalues --- 0.14997 0.15511 0.15783 0.15899 0.15985 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16014 Eigenvalues --- 0.16034 0.16079 0.16164 0.16451 0.17101 Eigenvalues --- 0.19183 0.19489 0.20815 0.22057 0.22278 Eigenvalues --- 0.22792 0.22909 0.23096 0.23635 0.24046 Eigenvalues --- 0.24258 0.24669 0.24949 0.24998 0.25073 Eigenvalues --- 0.25223 0.25725 0.25842 0.26379 0.26441 Eigenvalues --- 0.29490 0.30047 0.30529 0.31389 0.32552 Eigenvalues --- 0.33723 0.34207 0.34834 0.34953 0.34996 Eigenvalues --- 0.35071 0.35137 0.35378 0.35845 0.35950 Eigenvalues --- 0.35986 0.35999 0.36038 0.36083 0.36178 Eigenvalues --- 0.36408 0.36493 0.36613 0.37184 0.38524 Eigenvalues --- 0.39174 0.40227 0.41468 0.42345 0.42909 Eigenvalues --- 0.43242 0.43842 0.46114 0.46338 0.46875 Eigenvalues --- 0.47140 0.47384 0.47632 0.48011 0.48325 Eigenvalues --- 0.48839 0.49444 0.50542 0.52196 0.52801 Eigenvalues --- 0.53452 0.53855 0.54564 0.55814 0.60196 Eigenvalues --- 0.63628 0.67486 1.29050 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-1.14087020D-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: 0.32960 0.67040 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.27145 0.00000 0.00000 0.00000 0.00000 3.27145 R2 3.23498 -0.00000 0.00000 -0.00000 0.00000 3.23498 R3 2.56207 0.00000 0.00000 0.00000 0.00000 2.56207 R4 2.53989 -0.00000 -0.00000 0.00000 -0.00000 2.53989 R5 2.65512 -0.00000 -0.00000 0.00000 0.00000 2.65512 R6 1.83791 -0.00000 0.00000 -0.00000 0.00000 1.83791 R7 2.54863 -0.00000 -0.00000 0.00000 0.00000 2.54863 R8 2.53712 -0.00000 -0.00000 -0.00000 -0.00000 2.53712 R9 2.72579 -0.00000 -0.00000 -0.00000 -0.00000 2.72579 R10 2.49241 -0.00000 -0.00000 0.00000 -0.00000 2.49241 R11 2.56234 0.00000 0.00000 -0.00000 0.00000 2.56234 R12 2.49187 -0.00000 -0.00000 -0.00000 -0.00000 2.49187 R13 2.45953 -0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60092 -0.00000 -0.00000 0.00000 -0.00000 2.60092 R15 2.19096 -0.00000 -0.00000 0.00000 -0.00000 2.19096 R16 2.03606 0.00000 0.00000 -0.00000 0.00000 2.03606 R17 2.03570 -0.00000 -0.00000 -0.00000 -0.00000 2.03570 R18 2.92501 -0.00000 -0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05480 0.00000 0.00000 -0.00000 0.00000 2.05480 R21 2.94839 -0.00000 0.00000 -0.00000 0.00000 2.94839 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 -0.00000 0.00000 -0.00000 2.88950 R24 2.83392 0.00000 -0.00000 0.00000 0.00000 2.83392 R25 2.05907 0.00000 -0.00000 0.00000 0.00000 2.05907 R26 2.05670 0.00000 0.00000 0.00000 0.00000 2.05670 R27 2.05669 -0.00000 -0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 0.00000 -0.00000 0.00000 2.05700 R29 2.58397 0.00000 0.00000 -0.00000 0.00000 2.58397 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 -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 0.000032 0.000004 NO Predicted change in Energy=-4.551558D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902573 8.103135 6.706888 2 9 0 -1.698129 11.030781 3.033327 3 9 0 2.321038 9.169913 -0.074345 4 8 0 1.177342 8.315333 4.492180 5 7 0 1.079683 11.286610 4.980816 6 7 0 2.365407 11.070297 5.325855 7 7 0 2.158772 13.024912 4.211947 8 7 0 -0.480472 7.326293 6.511771 9 7 0 3.576959 4.014983 12.028684 10 6 0 2.968359 12.140008 4.844460 11 6 0 0.977441 12.448235 4.315453 12 6 0 0.046923 10.313776 5.240816 13 6 0 0.063492 9.133605 4.239441 14 6 0 -1.258093 8.319206 4.395839 15 6 0 -1.262414 7.089523 3.487061 16 6 0 -1.427849 7.895334 5.824283 17 6 0 -2.170522 7.374847 8.072255 18 6 0 -0.877188 7.027850 7.795470 19 6 0 2.820681 4.525148 11.313140 20 6 0 0.069110 6.385340 8.712505 21 6 0 -0.209310 6.270890 10.078625 22 6 0 0.686409 5.659978 10.934118 23 6 0 1.889788 5.153219 10.432605 24 6 0 2.181299 5.264748 9.070416 25 6 0 1.275657 5.875401 8.223230 26 6 0 0.192688 9.629688 2.811837 27 6 0 1.221287 9.171727 1.994931 28 6 0 1.317601 9.628084 0.693553 29 6 0 0.423879 10.533477 0.153341 30 6 0 -0.604499 11.000366 0.960167 31 6 0 -0.698082 10.542392 2.259019 32 1 0 4.029027 12.289373 4.960832 33 1 0 0.037755 12.824089 3.946433 34 1 0 0.992101 7.854237 5.328239 35 1 0 -2.085125 8.974997 4.125268 36 1 0 -2.727360 7.232196 8.981974 37 1 0 -1.127464 6.672795 10.482547 38 1 0 0.464579 5.578172 11.988074 39 1 0 3.110567 4.872120 8.684018 40 1 0 1.494816 5.956524 7.169174 41 1 0 1.937701 8.464918 2.381617 42 1 0 0.534341 10.864940 -0.868188 43 1 0 -1.329095 11.713549 0.596355 44 1 0 -0.907546 10.831500 5.209370 45 1 0 0.199108 9.920982 6.243256 46 1 0 -0.411947 6.452175 3.721628 47 1 0 -2.177906 6.517996 3.627581 48 1 0 -1.197595 7.387350 2.442088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849416 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647113 4.215477 4.784506 0.000000 5 N 5.382582 3.402117 5.619255 3.012771 0.000000 6 N 6.201847 4.665787 5.724996 3.113895 1.348677 7 N 7.487711 4.499043 5.767117 4.818908 2.185701 8 N 2.551103 5.225466 7.390827 2.793796 4.523496 9 N 9.328389 12.568390 13.214914 9.002780 10.430023 10 C 7.364293 5.127055 5.782312 4.237923 2.077012 11 C 6.297091 3.288114 5.641185 4.141506 1.342585 12 C 3.966840 2.903843 5.893297 2.414970 1.442428 13 C 3.993457 2.856098 4.868940 1.405029 2.493534 14 C 2.844634 3.066384 5.789337 2.437343 3.822680 15 C 3.752974 3.991145 5.463768 2.909516 5.033117 16 C 1.731179 4.206365 7.104401 2.955997 4.301151 17 C 1.711879 6.243381 9.474358 4.990956 5.951698 18 C 2.538391 6.274982 8.760769 4.097612 5.467052 19 C 8.171609 11.458543 12.308465 7.974432 9.425856 20 C 3.975452 7.546941 9.488612 4.771183 6.242532 21 C 4.688219 8.631881 10.857707 6.108266 7.266815 22 C 6.059643 9.846524 11.669529 6.985018 8.200941 23 C 6.749051 10.107829 11.256812 6.767215 8.246015 24 C 6.283984 9.205625 9.944671 5.592337 7.362146 25 C 4.971891 7.896609 8.988680 4.459110 6.311325 26 C 5.204077 2.363748 3.615427 2.349602 2.869951 27 C 6.352215 3.613493 2.343365 2.640378 3.661733 28 C 7.503035 4.066538 1.344051 4.021513 4.603036 29 C 7.740854 3.611724 2.347415 4.930862 4.929687 30 C 6.833732 2.344130 3.602713 4.781159 4.368527 31 C 5.531120 1.355791 4.055043 3.669335 3.335039 32 H 8.283741 6.172491 6.164516 4.913730 3.115215 33 H 6.209109 2.657632 5.893474 4.682455 2.125890 34 H 4.138974 4.753355 5.717079 0.972583 3.451022 35 H 2.844842 2.359735 6.090075 3.348652 4.011424 36 H 2.442387 7.132669 10.547890 6.047986 6.851358 37 H 4.410497 8.649195 11.383133 6.625296 7.511845 38 H 6.753079 10.704940 12.721988 8.011772 9.059043 39 H 7.106782 9.642768 9.787916 5.758869 7.680096 40 H 4.915148 7.283420 7.967250 3.582047 5.776769 41 H 6.501315 4.497515 2.583741 2.248332 3.931155 42 H 8.764800 4.498138 2.587584 5.970553 5.889487 43 H 7.269768 2.557575 4.499266 5.745220 5.020756 44 H 3.696845 2.323767 6.411105 3.345478 2.051449 45 H 3.624906 3.890347 6.706621 2.569303 2.057693 46 H 4.223821 4.805378 5.409687 2.567284 5.213662 47 H 3.538353 4.576959 6.401361 3.903286 5.931510 48 H 4.648421 3.724874 4.678754 3.271751 5.180286 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850051 6.687979 0.000000 9 N 9.806796 12.012137 7.606829 0.000000 10 C 1.318929 1.355934 6.151928 10.862758 0.000000 11 C 2.201379 1.318640 5.760522 11.720544 2.082932 12 C 2.440272 3.587302 3.289153 9.910152 3.467998 13 C 3.198419 4.419641 2.953939 9.960775 4.224069 14 C 4.643618 5.818286 2.463278 10.008216 5.715128 15 C 5.691117 6.889036 3.133108 10.287451 6.726766 16 C 4.971681 6.463439 1.301527 8.865654 6.189019 17 C 6.463259 8.097407 2.300812 7.744389 7.715797 18 C 5.740628 7.617312 1.376348 6.843749 7.044917 19 C 8.882221 11.095542 6.465073 1.159408 9.992584 20 C 6.220225 8.288885 2.455740 5.377791 7.515559 21 C 7.228576 9.254325 3.729591 4.819511 8.481781 22 C 7.971399 10.079567 4.867788 3.501338 9.180524 23 C 7.830513 10.036558 5.070830 2.586425 9.011432 24 C 6.910864 9.155619 4.228671 3.501589 8.108475 25 C 6.047254 8.245349 2.849240 4.820646 7.316189 26 C 3.621650 4.165734 4.410021 11.310547 4.258828 27 C 4.001079 4.543244 5.167539 11.524643 4.470209 28 C 4.963476 4.962369 6.510221 12.849000 5.124919 29 C 5.550910 5.068470 7.178685 13.908863 5.573322 30 C 5.280574 4.723190 6.658417 13.740169 5.399244 31 C 4.366821 4.258925 5.336342 12.503175 4.762318 32 H 2.094521 2.144691 6.882817 10.891484 1.077437 33 H 3.224369 2.146985 6.088948 12.467923 3.140519 34 H 3.497001 5.416927 1.961618 8.143545 4.744204 35 H 5.063490 5.866855 3.314896 10.914437 6.006016 36 H 7.350817 8.954496 3.340548 7.705670 8.581775 37 H 7.624280 9.511528 4.075870 5.620152 8.857438 38 H 8.840913 10.899191 5.825713 3.483119 10.017875 39 H 7.088718 9.347371 4.861809 3.484106 8.220987 40 H 5.505128 7.690783 2.492029 5.632028 6.768390 41 H 3.954677 4.918590 4.919573 10.749650 4.542482 42 H 6.462286 5.754305 8.247161 14.916727 6.339132 43 H 6.035833 5.192051 7.413523 14.629950 6.057753 44 H 3.283720 3.899771 3.763658 10.633849 4.107066 45 H 2.618282 4.195339 2.695616 8.930951 3.814374 46 H 5.622659 7.074594 2.924667 9.531970 6.711085 47 H 6.652013 7.841443 3.442845 10.486280 7.718281 48 H 5.880067 6.795565 4.132834 11.228181 6.761237 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439165 1.547847 0.000000 14 C 4.696057 2.528905 1.560222 0.000000 15 C 5.866769 3.896899 2.549975 1.529058 0.000000 16 C 5.365715 2.892101 2.503824 1.499645 2.477762 17 C 7.054254 4.644504 4.772265 3.903892 4.682956 18 C 6.703039 4.263514 4.238446 3.656525 4.326036 19 C 10.730353 8.836010 8.881283 8.881460 9.192127 20 C 7.544390 5.242683 5.249885 4.912729 5.438207 21 C 8.531244 6.309911 6.508888 6.131036 6.725170 22 C 9.485349 7.381088 7.567879 7.321315 7.829442 23 C 9.563952 7.548654 7.585124 7.508340 7.869322 24 C 8.698358 6.686859 6.541519 6.558262 6.809025 25 C 7.652568 5.486689 5.287325 5.200095 5.508828 26 C 3.289514 2.527678 1.516853 2.516186 3.004279 27 C 4.022410 3.635818 2.525820 3.555064 3.568024 28 C 4.602947 4.770995 3.793498 4.696199 4.572140 29 C 4.614749 5.106150 4.334252 5.072556 5.081151 30 C 3.982060 4.384029 3.832056 4.406773 4.702419 31 C 3.266272 3.081948 2.546910 3.134034 3.707946 32 H 3.123128 4.454047 5.119057 6.635893 7.563715 33 H 1.077244 2.824391 3.702187 4.709051 5.898026 34 H 4.704334 2.636349 1.919525 2.479705 3.009578 35 H 4.634529 2.753616 2.157486 1.089612 2.153875 36 H 7.918904 5.584715 5.822013 4.936899 5.688628 37 H 8.707432 6.489351 6.815448 6.306801 7.009187 38 H 10.311639 8.253840 8.534827 8.253659 8.805334 39 H 9.001783 7.131141 6.870166 7.025387 7.144802 40 H 7.110113 4.980021 4.552567 4.566417 4.737506 41 H 4.530853 3.894655 2.722372 3.780400 3.654375 42 H 5.438133 6.153152 5.413603 6.115846 6.037408 43 H 4.437517 5.042202 4.676269 5.095359 5.453645 44 H 2.639336 1.086296 2.183238 2.663895 4.134571 45 H 3.272496 1.087351 2.157227 2.846414 4.213053 46 H 6.183507 4.174979 2.772046 2.157853 1.088361 47 H 6.752564 4.686186 3.498521 2.163478 1.088354 48 H 5.818319 4.236233 2.805392 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715940 6.598199 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714137 3.015061 2.496367 3.708435 1.398893 22 C 5.964672 4.392389 3.763910 2.446757 2.417182 23 C 6.305755 5.195479 4.257333 1.427017 2.791368 24 C 5.521170 4.938339 3.753447 2.446555 2.417678 25 C 4.140534 3.761287 2.479085 3.709155 1.398279 26 C 3.835225 6.192016 5.722831 10.258403 6.734905 27 C 4.828150 7.187977 6.530395 10.534600 7.363237 28 C 6.071599 8.466955 7.874995 11.877494 8.739435 29 C 6.522904 8.911626 8.507899 12.899062 9.517993 30 C 5.829130 8.135024 7.910538 12.682444 9.047152 31 C 4.500064 6.781971 6.560211 11.426549 7.714735 32 H 7.059081 8.501055 7.732383 10.104213 8.038258 33 H 5.474207 7.182836 7.017734 11.440519 8.010862 34 H 2.470608 4.214454 3.203808 7.088412 3.803002 35 H 2.117625 4.259869 4.326763 9.774129 5.691203 36 H 3.478433 1.076107 2.207416 6.598728 2.934284 37 H 4.825377 2.718521 2.721964 4.570572 2.155799 38 H 6.851485 5.050290 4.634634 2.667511 3.396655 39 H 6.157526 5.876036 4.619403 2.667716 3.397220 40 H 3.756287 4.032605 2.677012 4.580307 2.144386 41 H 4.848020 7.102754 6.268857 9.801711 6.920723 42 H 7.580100 9.971387 9.579908 13.921389 10.586450 43 H 6.474546 8.684550 8.601584 13.555192 9.809010 44 H 3.044652 4.662582 4.599629 9.535501 5.744054 45 H 2.631688 3.929783 3.455141 7.854388 4.314494 46 H 2.745163 4.782454 4.140536 8.473156 5.014452 47 H 2.699101 4.526519 4.395806 9.382172 5.560857 48 H 3.427872 5.713626 5.374997 10.150582 6.475082 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421629 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015568 9.053938 8.999724 7.885245 6.674628 27 C 8.706755 9.619123 9.369613 8.139324 7.047016 28 C 10.083739 11.000611 10.733172 9.484541 8.413111 29 C 10.820437 11.834064 11.694415 10.505344 9.356618 30 C 10.279611 11.387093 11.407791 10.316692 9.085832 31 C 8.923613 10.050478 10.126587 9.085124 7.826127 32 H 8.965347 9.529014 9.243449 8.345546 7.704760 33 H 8.978265 10.028608 10.214828 9.380491 8.252736 34 H 5.149422 6.027777 5.844305 4.703566 3.518120 35 H 6.802451 8.064191 8.377853 7.511512 6.139678 36 H 2.909867 4.235156 5.267308 5.289008 4.294267 37 H 1.080595 2.125993 3.378670 3.863240 3.393426 38 H 2.140088 1.080150 2.152042 3.399719 3.862673 39 H 3.863039 3.400031 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286576 9.087281 8.705633 7.418925 6.424043 42 H 11.895000 12.899968 12.734557 11.526078 10.397063 43 H 10.990446 12.148140 12.253610 11.212475 9.951780 44 H 6.707932 7.877694 8.206714 7.445628 6.197794 45 H 5.310371 6.355927 6.568152 5.796761 4.630981 46 H 6.362809 7.338526 7.212661 6.061719 4.842013 47 H 6.749252 7.894680 8.044694 7.085037 5.784463 48 H 7.780739 8.868362 8.852776 7.736737 6.467191 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390002 2.373276 2.711019 2.385951 1.380404 32 H 5.139027 5.138062 5.713489 6.260370 6.255911 33 H 3.393450 4.306837 4.736420 4.447869 3.557561 34 H 3.181755 3.591552 4.973208 5.854979 5.614919 35 H 2.709640 3.938197 4.876652 4.949765 4.038841 36 H 7.235001 8.256656 9.528899 9.938488 9.113454 37 H 8.326212 9.154284 10.513633 11.135710 10.472683 38 H 10.034542 10.646556 12.028950 12.830340 12.335228 39 H 8.101295 8.173120 9.470030 10.584976 10.536365 40 H 5.845858 6.097962 7.446169 8.444958 8.270383 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898798 4.197546 5.176108 5.236883 4.263342 45 H 3.443766 4.433339 5.668864 6.124764 5.451778 46 H 3.360044 3.611772 4.716670 5.485281 5.324358 47 H 3.995971 4.611112 5.522658 5.913014 5.448152 48 H 2.664147 3.038904 3.795323 4.214933 3.949903 31 32 33 34 35 31 C 0.000000 32 H 5.718155 0.000000 33 H 2.931716 4.152732 0.000000 34 H 4.416220 5.387795 5.245912 0.000000 35 H 2.804193 7.004721 4.399330 3.488920 0.000000 36 H 7.763600 9.348443 8.016970 5.250820 5.199752 37 H 9.098602 9.414069 9.050798 5.696951 6.828781 38 H 10.984068 10.350248 10.832981 7.057772 8.936617 39 H 9.377548 8.349930 9.752984 4.964089 8.038098 40 H 7.067433 7.169657 7.724800 2.691297 5.585027 41 H 3.358316 5.064824 5.006078 3.154310 4.414027 42 H 3.376734 6.944013 5.221631 6.904316 5.947108 43 H 2.129375 6.934674 3.784785 6.532454 4.530394 44 H 2.971873 5.153341 2.541459 3.533679 2.451239 45 H 4.131009 4.682111 3.705328 2.395314 3.255531 46 H 4.353272 7.438465 6.391718 2.553101 3.054028 47 H 4.500957 8.579766 6.691609 3.837542 2.508617 48 H 3.199581 7.595490 5.774709 3.652755 2.478191 36 37 38 39 40 36 H 0.000000 37 H 2.263695 0.000000 38 H 4.686246 2.449369 0.000000 39 H 6.303978 4.943485 4.291451 0.000000 40 H 4.768685 4.285772 4.942301 2.466036 0.000000 41 H 8.176008 8.844886 10.138412 7.348746 5.422996 42 H 10.993690 12.213716 13.901016 11.566999 9.466480 43 H 9.610217 11.098948 13.062594 11.485906 9.182579 44 H 5.522613 6.719344 8.685103 7.983272 5.777333 45 H 4.826424 5.502918 7.206484 6.318617 4.272367 46 H 5.800070 6.802254 8.358606 6.287288 3.970767 47 H 5.429688 6.936710 8.818380 7.499628 5.132935 48 H 6.718212 8.072452 9.857068 7.990515 5.625094 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657503 6.246349 4.715466 0.000000 45 H 4.478290 7.181648 6.118511 1.767101 0.000000 46 H 3.371588 6.436953 6.187936 4.651611 4.331815 47 H 4.720292 6.816462 6.074750 4.766780 4.906350 48 H 3.315855 5.104034 4.705318 4.427657 4.776918 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389121 0.0704132 0.0657428 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6404958925 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6006440523 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= -0.000011 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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3431. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2320 80. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3431. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2366 626. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000031 0.000005682 0.000002188 2 9 0.000002853 0.000004287 0.000002021 3 9 -0.000002747 -0.000002378 -0.000001235 4 8 -0.000001072 -0.000001304 -0.000000631 5 7 0.000004868 -0.000001210 0.000000100 6 7 0.000004547 -0.000003685 -0.000000893 7 7 0.000007290 -0.000003017 -0.000000270 8 7 -0.000001457 0.000001223 0.000000428 9 7 -0.000003652 -0.000007403 -0.000003325 10 6 0.000006184 -0.000004814 -0.000000994 11 6 0.000006372 -0.000000896 0.000000420 12 6 0.000003182 0.000000604 0.000000616 13 6 0.000000286 0.000000661 0.000000321 14 6 -0.000001149 0.000003177 0.000001049 15 6 -0.000004026 0.000003392 0.000000813 16 6 -0.000000837 0.000003105 0.000001146 17 6 -0.000000253 0.000003986 0.000001531 18 6 -0.000000991 0.000001710 0.000000364 19 6 -0.000003117 -0.000005944 -0.000002574 20 6 -0.000001651 -0.000000245 -0.000000277 21 6 -0.000000910 -0.000000014 -0.000000208 22 6 -0.000001449 -0.000001856 -0.000000867 23 6 -0.000002640 -0.000003986 -0.000001877 24 6 -0.000003418 -0.000004193 -0.000002101 25 6 -0.000002964 -0.000002315 -0.000001275 26 6 0.000000187 0.000000833 0.000000360 27 6 -0.000001224 -0.000000860 -0.000000511 28 6 -0.000001294 -0.000000762 -0.000000433 29 6 -0.000000080 0.000001050 0.000000398 30 6 0.000001364 0.000002753 0.000001185 31 6 0.000001403 0.000002664 0.000001156 32 1 0.000006570 -0.000006648 -0.000001758 33 1 0.000006805 0.000000886 0.000001178 34 1 -0.000001335 -0.000001171 -0.000000617 35 1 -0.000000122 0.000004753 0.000001797 36 1 0.000000110 0.000004816 0.000001870 37 1 0.000000168 0.000001540 0.000000616 38 1 -0.000000793 -0.000001720 -0.000000719 39 1 -0.000004405 -0.000005821 -0.000002778 40 1 -0.000003501 -0.000002515 -0.000001375 41 1 -0.000002288 -0.000002236 -0.000001143 42 1 -0.000000168 0.000001063 0.000000383 43 1 0.000002427 0.000004139 0.000001903 44 1 0.000003985 0.000002352 0.000001390 45 1 0.000003106 0.000000053 0.000000431 46 1 -0.000005009 0.000001751 0.000000066 47 1 -0.000004974 0.000005019 0.000001322 48 1 -0.000004209 0.000003494 0.000000812 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007403 RMS 0.000002781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000127 RMS 0.000000023 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= -7.87D-11 DEPred=-4.55D-11 R= 1.73D+00 Trust test= 1.73D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00167 0.00235 0.00305 0.00355 0.00691 Eigenvalues --- 0.00844 0.01139 0.01353 0.01688 0.01776 Eigenvalues --- 0.01829 0.01892 0.01953 0.02112 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02240 0.02241 Eigenvalues --- 0.02252 0.02257 0.02272 0.02282 0.02285 Eigenvalues --- 0.02298 0.02313 0.02316 0.02324 0.02555 Eigenvalues --- 0.02584 0.02665 0.03171 0.03851 0.04722 Eigenvalues --- 0.04837 0.04974 0.05386 0.05451 0.05601 Eigenvalues --- 0.05697 0.05959 0.05985 0.06552 0.06976 Eigenvalues --- 0.07565 0.08319 0.08491 0.09620 0.12759 Eigenvalues --- 0.15073 0.15564 0.15823 0.15898 0.15988 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16018 Eigenvalues --- 0.16033 0.16082 0.16165 0.16489 0.17109 Eigenvalues --- 0.19202 0.19492 0.20764 0.22057 0.22271 Eigenvalues --- 0.22852 0.22899 0.23122 0.23632 0.24037 Eigenvalues --- 0.24267 0.24645 0.24945 0.24996 0.25071 Eigenvalues --- 0.25226 0.25722 0.25860 0.26445 0.26465 Eigenvalues --- 0.29554 0.30046 0.30535 0.31400 0.32601 Eigenvalues --- 0.33731 0.34164 0.34846 0.34958 0.35002 Eigenvalues --- 0.35079 0.35147 0.35382 0.35849 0.35950 Eigenvalues --- 0.35988 0.35999 0.36039 0.36090 0.36185 Eigenvalues --- 0.36406 0.36493 0.36621 0.37192 0.38498 Eigenvalues --- 0.39196 0.40241 0.41513 0.42350 0.42919 Eigenvalues --- 0.43231 0.43881 0.46118 0.46336 0.46895 Eigenvalues --- 0.47182 0.47403 0.47627 0.48014 0.48330 Eigenvalues --- 0.48839 0.49464 0.50547 0.52233 0.52816 Eigenvalues --- 0.53501 0.53859 0.54574 0.55811 0.60178 Eigenvalues --- 0.63606 0.67402 1.29095 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-4.20346988D-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: 0.91216 0.08784 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000381 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27145 0.00000 -0.00000 0.00000 0.00000 3.27146 R2 3.23498 0.00000 -0.00000 0.00000 0.00000 3.23498 R3 2.56207 0.00000 -0.00000 0.00000 0.00000 2.56207 R4 2.53989 -0.00000 0.00000 -0.00000 -0.00000 2.53989 R5 2.65512 -0.00000 -0.00000 -0.00000 -0.00000 2.65512 R6 1.83791 -0.00000 -0.00000 -0.00000 -0.00000 1.83791 R7 2.54863 -0.00000 -0.00000 -0.00000 -0.00000 2.54863 R8 2.53712 -0.00000 0.00000 0.00000 0.00000 2.53712 R9 2.72579 0.00000 0.00000 0.00000 0.00000 2.72579 R10 2.49241 -0.00000 0.00000 -0.00000 -0.00000 2.49241 R11 2.56234 0.00000 -0.00000 0.00000 0.00000 2.56234 R12 2.49187 -0.00000 0.00000 -0.00000 -0.00000 2.49187 R13 2.45953 0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19096 -0.00000 0.00000 -0.00000 -0.00000 2.19096 R16 2.03606 0.00000 -0.00000 0.00000 0.00000 2.03606 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05480 0.00000 -0.00000 0.00000 0.00000 2.05480 R21 2.94839 -0.00000 -0.00000 0.00000 0.00000 2.94839 R22 2.86644 0.00000 -0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 0.00000 -0.00000 0.00000 0.00000 2.83392 R25 2.05907 0.00000 -0.00000 0.00000 0.00000 2.05907 R26 2.05670 0.00000 -0.00000 0.00000 0.00000 2.05670 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 -0.00000 0.00000 0.00000 2.05700 R29 2.58397 0.00000 -0.00000 0.00000 0.00000 2.58397 R30 2.03355 0.00000 -0.00000 0.00000 0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 -3.13370 D99 3.14001 0.00000 0.00000 -0.00000 0.00000 3.14001 D100 0.00536 0.00000 -0.00000 0.00000 0.00000 0.00536 D101 3.13376 0.00000 0.00000 0.00000 0.00000 3.13376 D102 -0.00917 0.00000 0.00000 0.00000 0.00000 -0.00917 D103 -0.00150 0.00000 -0.00000 -0.00000 -0.00000 -0.00150 D104 3.13876 -0.00000 0.00000 -0.00000 -0.00000 3.13875 D105 0.02865 -0.00000 -0.00000 -0.00000 -0.00000 0.02865 D106 -3.13394 -0.00000 -0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11940 -0.00000 -0.00000 0.00000 -0.00000 -3.11940 D108 0.00120 -0.00000 0.00000 0.00000 0.00000 0.00120 D109 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D110 -0.00129 -0.00000 -0.00000 0.00000 0.00000 -0.00129 D111 0.00109 0.00000 -0.00000 0.00000 0.00000 0.00109 D112 -3.14153 0.00000 -0.00000 0.00000 0.00000 -3.14153 D113 -3.13827 0.00000 0.00000 0.00000 0.00000 -3.13827 D114 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D115 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D116 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D117 -0.00453 0.00000 -0.00000 0.00000 0.00000 -0.00453 D118 3.13423 -0.00000 0.00000 -0.00000 -0.00000 3.13423 D119 3.14144 0.00000 -0.00000 0.00000 0.00000 3.14144 D120 -0.00298 -0.00000 -0.00000 -0.00000 -0.00000 -0.00298 D121 3.12265 -0.00000 0.00000 -0.00000 0.00000 3.12265 D122 0.00187 0.00000 -0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 0.00000 0.00000 0.00000 0.00000 -0.01617 D124 -3.13695 0.00000 -0.00000 0.00000 0.00000 -3.13695 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000023 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-7.312898D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902573 8.103133 6.706886 2 9 0 -1.698127 11.030781 3.033330 3 9 0 2.321039 9.169916 -0.074345 4 8 0 1.177342 8.315329 4.492179 5 7 0 1.079683 11.286608 4.980816 6 7 0 2.365409 11.070294 5.325846 7 7 0 2.158768 13.024914 4.211949 8 7 0 -0.480472 7.326291 6.511771 9 7 0 3.576959 4.014987 12.028687 10 6 0 2.968358 12.140007 4.844454 11 6 0 0.977438 12.448236 4.315459 12 6 0 0.046925 10.313772 5.240816 13 6 0 0.063493 9.133602 4.239441 14 6 0 -1.258093 8.319205 4.395838 15 6 0 -1.262415 7.089522 3.487060 16 6 0 -1.427849 7.895332 5.824282 17 6 0 -2.170522 7.374846 8.072254 18 6 0 -0.877189 7.027849 7.795469 19 6 0 2.820681 4.525151 11.313143 20 6 0 0.069110 6.385340 8.712505 21 6 0 -0.209310 6.270893 10.078626 22 6 0 0.686409 5.659983 10.934119 23 6 0 1.889787 5.153221 10.432607 24 6 0 2.181298 5.264747 9.070417 25 6 0 1.275656 5.875399 8.223230 26 6 0 0.192688 9.629688 2.811837 27 6 0 1.221287 9.171727 1.994930 28 6 0 1.317602 9.628086 0.693553 29 6 0 0.423881 10.533481 0.153342 30 6 0 -0.604497 11.000369 0.960169 31 6 0 -0.698080 10.542393 2.259021 32 1 0 4.029027 12.289372 4.960820 33 1 0 0.037749 12.824091 3.946445 34 1 0 0.992101 7.854234 5.328237 35 1 0 -2.085125 8.974997 4.125268 36 1 0 -2.727360 7.232195 8.981973 37 1 0 -1.127463 6.672800 10.482547 38 1 0 0.464580 5.578179 11.988075 39 1 0 3.110565 4.872117 8.684019 40 1 0 1.494814 5.956519 7.169174 41 1 0 1.937701 8.464917 2.381616 42 1 0 0.534343 10.864945 -0.868186 43 1 0 -1.329093 11.713553 0.596359 44 1 0 -0.907545 10.831496 5.209373 45 1 0 0.199112 9.920978 6.243256 46 1 0 -0.411949 6.452173 3.721627 47 1 0 -2.177908 6.517996 3.627579 48 1 0 -1.197595 7.387350 2.442087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849416 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647113 4.215477 4.784506 0.000000 5 N 5.382582 3.402114 5.619253 3.012773 0.000000 6 N 6.201851 4.665782 5.724987 3.113895 1.348677 7 N 7.487710 4.499038 5.767119 4.818912 2.185701 8 N 2.551103 5.225465 7.390828 2.793796 4.523496 9 N 9.328389 12.568387 13.214916 9.002780 10.430021 10 C 7.364295 5.127049 5.782305 4.237924 2.077012 11 C 6.297089 3.288112 5.641190 4.141511 1.342585 12 C 3.966840 2.903843 5.893297 2.414970 1.442428 13 C 3.993457 2.856098 4.868940 1.405029 2.493534 14 C 2.844634 3.066384 5.789338 2.437343 3.822679 15 C 3.752974 3.991145 5.463770 2.909516 5.033117 16 C 1.731180 4.206365 7.104402 2.955997 4.301152 17 C 1.711879 6.243379 9.474359 4.990956 5.951698 18 C 2.538391 6.274981 8.760769 4.097612 5.467051 19 C 8.171609 11.458541 12.308467 7.974432 9.425854 20 C 3.975452 7.546939 9.488613 4.771183 6.242530 21 C 4.688219 8.631877 10.857707 6.108265 7.266812 22 C 6.059643 9.846520 11.669529 6.985017 8.200938 23 C 6.749051 10.107826 11.256814 6.767214 8.246013 24 C 6.283984 9.205624 9.944674 5.592338 7.362146 25 C 4.971891 7.896608 8.988683 4.459111 6.311326 26 C 5.204077 2.363748 3.615427 2.349602 2.869950 27 C 6.352216 3.613493 2.343365 2.640379 3.661732 28 C 7.503035 4.066538 1.344051 4.021513 4.603034 29 C 7.740854 3.611725 2.347415 4.930862 4.929684 30 C 6.833732 2.344130 3.602713 4.781159 4.368524 31 C 5.531120 1.355791 4.055043 3.669335 3.335036 32 H 8.283744 6.172484 6.164505 4.913731 3.115215 33 H 6.209104 2.657631 5.893485 4.682461 2.125890 34 H 4.138974 4.753355 5.717079 0.972583 3.451023 35 H 2.844842 2.359734 6.090075 3.348652 4.011423 36 H 2.442387 7.132667 10.547891 6.047986 6.851358 37 H 4.410497 8.649190 11.383133 6.625295 7.511841 38 H 6.753079 10.704935 12.721989 8.011771 9.059039 39 H 7.106782 9.642767 9.787920 5.758870 7.680097 40 H 4.915148 7.283421 7.967254 3.582049 5.776772 41 H 6.501316 4.497515 2.583741 2.248333 3.931155 42 H 8.764800 4.498138 2.587584 5.970553 5.889484 43 H 7.269768 2.557575 4.499266 5.745220 5.020752 44 H 3.696843 2.323768 6.411106 3.345478 2.051449 45 H 3.624909 3.890348 6.706620 2.569302 2.057694 46 H 4.223820 4.805379 5.409690 2.567284 5.213663 47 H 3.538352 4.576959 6.401363 3.903286 5.931510 48 H 4.648421 3.724875 4.678755 3.271750 5.180285 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850053 6.687979 0.000000 9 N 9.806797 12.012137 7.606829 0.000000 10 C 1.318929 1.355934 6.151930 10.862760 0.000000 11 C 2.201380 1.318640 5.760521 11.720541 2.082932 12 C 2.440272 3.587302 3.289152 9.910148 3.467998 13 C 3.198417 4.419642 2.953939 9.960774 4.224069 14 C 4.643617 5.818286 2.463278 10.008216 5.715127 15 C 5.691115 6.889037 3.133109 10.287454 6.726765 16 C 4.971683 6.463439 1.301527 8.865655 6.189020 17 C 6.463263 8.097406 2.300812 7.744389 7.715799 18 C 5.740631 7.617311 1.376348 6.843749 7.044919 19 C 8.882223 11.095541 6.465073 1.159408 9.992586 20 C 6.220228 8.288885 2.455740 5.377792 7.515561 21 C 7.228578 9.254322 3.729591 4.819511 8.481782 22 C 7.971401 10.079564 4.867788 3.501338 9.180524 23 C 7.830516 10.036557 5.070830 2.586425 9.011435 24 C 6.910867 9.155621 4.228671 3.501590 8.108479 25 C 6.047258 8.245352 2.849240 4.820646 7.316194 26 C 3.621644 4.165734 4.410021 11.310547 4.258823 27 C 4.001071 4.543246 5.167540 11.524644 4.470204 28 C 4.963467 4.962369 6.510222 12.849001 5.124912 29 C 5.550901 5.068468 7.178686 13.908863 5.573313 30 C 5.280565 4.723186 6.658417 13.740168 5.399235 31 C 4.366814 4.258922 5.336342 12.503174 4.762311 32 H 2.094521 2.144691 6.882819 10.891489 1.077437 33 H 3.224369 2.146985 6.088946 12.467917 3.140519 34 H 3.497002 5.416931 1.961618 8.143545 4.744207 35 H 5.063488 5.866853 3.314896 10.914437 6.006014 36 H 7.350821 8.954495 3.340548 7.705669 8.581777 37 H 7.624281 9.511522 4.075869 5.620152 8.857437 38 H 8.840914 10.899186 5.825713 3.483120 10.017875 39 H 7.088722 9.347375 4.861809 3.484106 8.220992 40 H 5.505133 7.690788 2.492030 5.632028 6.768396 41 H 3.954670 4.918594 4.919574 10.749652 4.542479 42 H 6.462276 5.754302 8.247162 14.916728 6.339122 43 H 6.035825 5.192045 7.413523 14.629948 6.057744 44 H 3.283721 3.899770 3.763655 10.633843 4.107066 45 H 2.618284 4.195339 2.695614 8.930946 3.814375 46 H 5.622658 7.074597 2.924668 9.531973 6.711086 47 H 6.652012 7.841443 3.442847 10.486285 7.718281 48 H 5.880063 6.795565 4.132834 11.228183 6.761234 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439167 1.547847 0.000000 14 C 4.696058 2.528905 1.560222 0.000000 15 C 5.866771 3.896899 2.549975 1.529058 0.000000 16 C 5.365714 2.892100 2.503824 1.499645 2.477762 17 C 7.054251 4.644502 4.772264 3.903892 4.682956 18 C 6.703037 4.263511 4.238445 3.656525 4.326037 19 C 10.730349 8.836007 8.881282 8.881460 9.192130 20 C 7.544387 5.242680 5.249884 4.912729 5.438208 21 C 8.531238 6.309907 6.508886 6.131035 6.725171 22 C 9.485343 7.381083 7.567877 7.321315 7.829444 23 C 9.563949 7.548651 7.585123 7.508340 7.869325 24 C 8.698357 6.686857 6.541519 6.558262 6.809027 25 C 7.652568 5.486687 5.287325 5.200096 5.508830 26 C 3.289517 2.527678 1.516853 2.516186 3.004279 27 C 4.022415 3.635818 2.525820 3.555064 3.568025 28 C 4.602951 4.770995 3.793498 4.696200 4.572141 29 C 4.614751 5.106149 4.334252 5.072556 5.081153 30 C 3.982060 4.384028 3.832056 4.406774 4.702420 31 C 3.266272 3.081948 2.546910 3.134034 3.707947 32 H 3.123128 4.454047 5.119056 6.635893 7.563714 33 H 1.077244 2.824391 3.702191 4.709051 5.898029 34 H 4.704337 2.636348 1.919524 2.479705 3.009578 35 H 4.634528 2.753616 2.157486 1.089612 2.153875 36 H 7.918900 5.584714 5.822012 4.936899 5.688629 37 H 8.707424 6.489345 6.815445 6.306800 7.009188 38 H 10.311632 8.253834 8.534825 8.253659 8.805336 39 H 9.001785 7.131140 6.870166 7.025388 7.144805 40 H 7.110117 4.980021 4.552568 4.566418 4.737507 41 H 4.530859 3.894654 2.722372 3.780400 3.654376 42 H 5.438135 6.153152 5.413603 6.115846 6.037410 43 H 4.437516 5.042201 4.676269 5.095360 5.453647 44 H 2.639335 1.086296 2.183238 2.663894 4.134570 45 H 3.272495 1.087351 2.157227 2.846415 4.213054 46 H 6.183510 4.174979 2.772046 2.157853 1.088361 47 H 6.752565 4.686186 3.498521 2.163478 1.088354 48 H 5.818321 4.236232 2.805391 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715940 6.598199 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714136 3.015061 2.496367 3.708435 1.398893 22 C 5.964672 4.392389 3.763910 2.446757 2.417182 23 C 6.305755 5.195478 4.257333 1.427017 2.791368 24 C 5.521170 4.938339 3.753447 2.446555 2.417678 25 C 4.140534 3.761287 2.479085 3.709155 1.398279 26 C 3.835225 6.192016 5.722830 10.258403 6.734905 27 C 4.828151 7.187977 6.530395 10.534601 7.363238 28 C 6.071599 8.466956 7.874995 11.877495 8.739435 29 C 6.522905 8.911626 8.507899 12.899063 9.517993 30 C 5.829130 8.135024 7.910537 12.682443 9.047151 31 C 4.500064 6.781971 6.560210 11.426548 7.714734 32 H 7.059083 8.501059 7.732387 10.104218 8.038263 33 H 5.474205 7.182830 7.017729 11.440514 8.010857 34 H 2.470609 4.214454 3.203808 7.088412 3.803002 35 H 2.117625 4.259869 4.326762 9.774130 5.691203 36 H 3.478433 1.076107 2.207416 6.598727 2.934284 37 H 4.825376 2.718520 2.721963 4.570572 2.155799 38 H 6.851484 5.050290 4.634634 2.667511 3.396655 39 H 6.157527 5.876036 4.619403 2.667716 3.397220 40 H 3.756287 4.032604 2.677012 4.580307 2.144386 41 H 4.848021 7.102755 6.268858 9.801713 6.920724 42 H 7.580101 9.971387 9.579908 13.921390 10.586451 43 H 6.474546 8.684549 8.601583 13.555191 9.809009 44 H 3.044649 4.662578 4.599625 9.535495 5.744049 45 H 2.631689 3.929783 3.455139 7.854383 4.314491 46 H 2.745163 4.782454 4.140536 8.473159 5.014454 47 H 2.699101 4.526520 4.395808 9.382176 5.560860 48 H 3.427872 5.713627 5.374998 10.150584 6.475084 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421629 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015567 9.053937 8.999724 7.885245 6.674629 27 C 8.706754 9.619123 9.369614 8.139326 7.047017 28 C 10.083739 11.000611 10.733172 9.484543 8.413112 29 C 10.820436 11.834063 11.694416 10.505346 9.356620 30 C 10.279609 11.387091 11.407790 10.316692 9.085832 31 C 8.923610 10.050476 10.126586 9.085125 7.826127 32 H 8.965351 9.529018 9.243454 8.345552 7.704766 33 H 8.978256 10.028599 10.214823 9.380489 8.252735 34 H 5.149421 6.027776 5.844305 4.703567 3.518121 35 H 6.802450 8.064191 8.377853 7.511512 6.139678 36 H 2.909867 4.235156 5.267307 5.289008 4.294267 37 H 1.080595 2.125993 3.378670 3.863240 3.393426 38 H 2.140088 1.080150 2.152042 3.399719 3.862673 39 H 3.863039 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286577 9.087282 8.705635 7.418927 6.424046 42 H 11.894999 12.899967 12.734557 11.526079 10.397065 43 H 10.990443 12.148137 12.253609 11.212476 9.951780 44 H 6.707925 7.877687 8.206708 7.445624 6.197790 45 H 5.310366 6.355921 6.568147 5.796757 4.630978 46 H 6.362811 7.338528 7.212664 6.061721 4.842015 47 H 6.749255 7.894683 8.044698 7.085041 5.784466 48 H 7.780740 8.868364 8.852778 7.736738 6.467193 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390003 2.373276 2.711019 2.385951 1.380404 32 H 5.139022 5.138055 5.713479 6.260358 6.255900 33 H 3.393458 4.306847 4.736431 4.447878 3.557567 34 H 3.181755 3.591553 4.973209 5.854979 5.614919 35 H 2.709640 3.938197 4.876652 4.949765 4.038841 36 H 7.235001 8.256656 9.528900 9.938488 9.113453 37 H 8.326210 9.154283 10.513632 11.135708 10.472680 38 H 10.034540 10.646555 12.028950 12.830338 12.335225 39 H 8.101296 8.173122 9.470032 10.584978 10.536367 40 H 5.845860 6.097965 7.446172 8.444961 8.270385 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898799 4.197547 5.176109 5.236884 4.263343 45 H 3.443766 4.433338 5.668863 6.124763 5.451777 46 H 3.360045 3.611775 4.716673 5.485284 5.324360 47 H 3.995972 4.611113 5.522659 5.913015 5.448153 48 H 2.664147 3.038905 3.795324 4.214935 3.949905 31 32 33 34 35 31 C 0.000000 32 H 5.718146 0.000000 33 H 2.931721 4.152732 0.000000 34 H 4.416220 5.387798 5.245915 0.000000 35 H 2.804193 7.004718 4.399329 3.488920 0.000000 36 H 7.763600 9.348448 8.016962 5.250820 5.199752 37 H 9.098599 9.414071 9.050786 5.696950 6.828779 38 H 10.984066 10.350251 10.832970 7.057772 8.936616 39 H 9.377549 8.349937 9.752985 4.964090 8.038099 40 H 7.067435 7.169665 7.724803 2.691299 5.585028 41 H 3.358316 5.064819 5.006088 3.154310 4.414027 42 H 3.376734 6.943999 5.221640 6.904317 5.947108 43 H 2.129375 6.934662 3.784789 6.532454 4.530394 44 H 2.971874 5.153341 2.541457 3.533677 2.451238 45 H 4.131009 4.682112 3.705326 2.395312 3.255532 46 H 4.353274 7.438465 6.391722 2.553102 3.054028 47 H 4.500957 8.579765 6.691611 3.837542 2.508617 48 H 3.199582 7.595486 5.774714 3.652754 2.478191 36 37 38 39 40 36 H 0.000000 37 H 2.263695 0.000000 38 H 4.686246 2.449370 0.000000 39 H 6.303977 4.943485 4.291451 0.000000 40 H 4.768684 4.285772 4.942301 2.466036 0.000000 41 H 8.176009 8.844885 10.138412 7.348748 5.422999 42 H 10.993690 12.213714 13.901015 11.567002 9.466483 43 H 9.610216 11.098944 13.062591 11.485907 9.182581 44 H 5.522609 6.719336 8.685095 7.983269 5.777331 45 H 4.826425 5.502913 7.206478 6.318614 4.272365 46 H 5.800070 6.802255 8.358609 6.287290 3.970768 47 H 5.429689 6.936713 8.818384 7.499631 5.132937 48 H 6.718212 8.072453 9.857070 7.990517 5.625095 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657504 6.246350 4.715467 0.000000 45 H 4.478289 7.181647 6.118511 1.767101 0.000000 46 H 3.371590 6.436956 6.187938 4.651610 4.331815 47 H 4.720293 6.816464 6.074751 4.766779 4.906351 48 H 3.315854 5.104036 4.705320 4.427657 4.776918 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389122 0.0704132 0.0657428 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6405866452 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6007348032 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= 0.000006 -0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1665. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1362 9. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1665. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3007 1519. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000197 0.000005624 0.000002199 2 9 0.000002830 0.000004285 0.000002043 3 9 -0.000002750 -0.000002381 -0.000001220 4 8 -0.000001020 -0.000001324 -0.000000666 5 7 0.000004670 -0.000001291 0.000000113 6 7 0.000004751 -0.000003673 -0.000000772 7 7 0.000007305 -0.000003185 -0.000000290 8 7 -0.000001362 0.000001200 0.000000322 9 7 -0.000003596 -0.000007464 -0.000003277 10 6 0.000006102 -0.000004661 -0.000001018 11 6 0.000006524 -0.000000707 0.000000302 12 6 0.000003062 0.000000541 0.000000623 13 6 0.000000262 0.000000638 0.000000383 14 6 -0.000001122 0.000003145 0.000001082 15 6 -0.000004025 0.000003370 0.000000804 16 6 -0.000001062 0.000003273 0.000000990 17 6 -0.000000251 0.000004022 0.000001476 18 6 -0.000001161 0.000001675 0.000000665 19 6 -0.000003356 -0.000005761 -0.000002798 20 6 -0.000001663 -0.000000226 -0.000000299 21 6 -0.000000852 -0.000000052 -0.000000111 22 6 -0.000001310 -0.000001917 -0.000000919 23 6 -0.000002621 -0.000004009 -0.000001817 24 6 -0.000003410 -0.000004230 -0.000001923 25 6 -0.000002885 -0.000002363 -0.000001238 26 6 0.000000144 0.000000861 0.000000418 27 6 -0.000001153 -0.000000878 -0.000000566 28 6 -0.000001364 -0.000000674 -0.000000509 29 6 -0.000000085 0.000001015 0.000000471 30 6 0.000001429 0.000002709 0.000001158 31 6 0.000001399 0.000002711 0.000001049 32 1 0.000006528 -0.000006666 -0.000001747 33 1 0.000006807 0.000000863 0.000001173 34 1 -0.000001329 -0.000001177 -0.000000607 35 1 -0.000000115 0.000004748 0.000001810 36 1 0.000000131 0.000004816 0.000001848 37 1 0.000000151 0.000001544 0.000000617 38 1 -0.000000799 -0.000001707 -0.000000782 39 1 -0.000004441 -0.000005809 -0.000002790 40 1 -0.000003489 -0.000002511 -0.000001438 41 1 -0.000002277 -0.000002251 -0.000001116 42 1 -0.000000175 0.000001051 0.000000411 43 1 0.000002426 0.000004127 0.000001909 44 1 0.000004018 0.000002364 0.000001392 45 1 0.000003121 0.000000057 0.000000447 46 1 -0.000005006 0.000001755 0.000000063 47 1 -0.000004967 0.000005026 0.000001324 48 1 -0.000004209 0.000003499 0.000000810 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007464 RMS 0.000002781 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 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 Trust test= 0.00D+00 RLast= 1.62D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 ITU= -1 1 1 -1 0 0 Eigenvalues --- 0.00198 0.00232 0.00301 0.00358 0.00686 Eigenvalues --- 0.00848 0.01137 0.01355 0.01687 0.01772 Eigenvalues --- 0.01826 0.01888 0.01953 0.02111 0.02124 Eigenvalues --- 0.02184 0.02194 0.02229 0.02239 0.02241 Eigenvalues --- 0.02252 0.02257 0.02273 0.02282 0.02284 Eigenvalues --- 0.02299 0.02313 0.02316 0.02325 0.02545 Eigenvalues --- 0.02582 0.02657 0.03174 0.03826 0.04720 Eigenvalues --- 0.04835 0.04965 0.05387 0.05449 0.05599 Eigenvalues --- 0.05697 0.05940 0.05976 0.06548 0.06918 Eigenvalues --- 0.07562 0.08288 0.08470 0.09614 0.12745 Eigenvalues --- 0.15003 0.15535 0.15783 0.15899 0.15985 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16015 Eigenvalues --- 0.16033 0.16080 0.16165 0.16455 0.17110 Eigenvalues --- 0.19188 0.19494 0.20832 0.22055 0.22270 Eigenvalues --- 0.22812 0.22893 0.23110 0.23631 0.24044 Eigenvalues --- 0.24262 0.24671 0.24949 0.24996 0.25061 Eigenvalues --- 0.25229 0.25717 0.25848 0.26401 0.26479 Eigenvalues --- 0.29512 0.30039 0.30524 0.31404 0.32566 Eigenvalues --- 0.33719 0.34188 0.34840 0.34953 0.35000 Eigenvalues --- 0.35072 0.35136 0.35378 0.35845 0.35950 Eigenvalues --- 0.35988 0.35998 0.36039 0.36084 0.36175 Eigenvalues --- 0.36406 0.36492 0.36622 0.37195 0.38517 Eigenvalues --- 0.39191 0.40233 0.41475 0.42359 0.42917 Eigenvalues --- 0.43202 0.43903 0.46118 0.46332 0.46875 Eigenvalues --- 0.47170 0.47388 0.47629 0.48019 0.48319 Eigenvalues --- 0.48839 0.49457 0.50543 0.52206 0.52833 Eigenvalues --- 0.53478 0.53856 0.54565 0.55809 0.60183 Eigenvalues --- 0.63589 0.67475 1.29061 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-2.53699696D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97563961D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002640 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 -0.00000 0.00000 -0.00000 -0.00000 3.27145 R2 3.23498 0.00000 0.00000 0.00000 0.00000 3.23498 R3 2.56207 0.00000 0.00000 0.00000 0.00000 2.56207 R4 2.53989 -0.00000 0.00000 -0.00000 -0.00000 2.53989 R5 2.65512 0.00000 0.00000 -0.00000 -0.00000 2.65512 R6 1.83791 0.00000 0.00000 0.00000 0.00000 1.83791 R7 2.54863 0.00000 0.00000 0.00000 0.00000 2.54863 R8 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R9 2.72579 0.00000 0.00000 -0.00000 -0.00000 2.72579 R10 2.49241 -0.00000 0.00000 -0.00000 -0.00000 2.49241 R11 2.56234 -0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49187 -0.00000 0.00000 -0.00000 -0.00000 2.49187 R13 2.45953 0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19096 0.00000 0.00000 0.00000 0.00000 2.19096 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92501 0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05480 0.00000 0.00000 0.00000 0.00000 2.05480 R21 2.94839 -0.00000 0.00000 0.00000 0.00000 2.94839 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 -0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05907 0.00000 0.00000 -0.00000 -0.00000 2.05907 R26 2.05670 0.00000 0.00000 0.00000 0.00000 2.05670 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58397 -0.00000 0.00000 -0.00000 -0.00000 2.58397 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69667 -0.00000 0.00000 -0.00000 -0.00000 2.69667 R33 2.64352 -0.00000 0.00000 -0.00000 -0.00000 2.64352 R34 2.64236 0.00000 0.00000 0.00000 0.00000 2.64236 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64087 -0.00000 0.00000 -0.00000 -0.00000 2.64087 R40 2.61221 -0.00000 0.00000 -0.00000 -0.00000 2.61221 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62874 0.00000 0.00000 0.00000 0.00000 2.62874 R44 2.62672 0.00000 0.00000 0.00000 0.00000 2.62672 R45 2.61242 -0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85433 -0.00000 0.00000 0.00000 0.00000 1.85433 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12737 0.00000 0.00000 -0.00000 -0.00000 2.12737 A5 2.23743 0.00000 0.00000 0.00000 0.00000 2.23743 A6 1.78478 -0.00000 0.00000 -0.00000 -0.00000 1.78478 A7 1.78531 0.00000 0.00000 0.00000 0.00000 1.78531 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01154 0.00000 0.00000 0.00000 0.00000 2.01154 A10 2.12122 -0.00000 0.00000 -0.00000 -0.00000 2.12122 A11 2.15040 -0.00000 0.00000 0.00000 0.00000 2.15040 A12 1.92736 -0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13894 -0.00000 0.00000 -0.00000 -0.00000 2.13894 A14 2.21680 0.00000 0.00000 0.00000 0.00000 2.21680 A15 1.97138 -0.00000 0.00000 -0.00000 -0.00000 1.97138 A16 1.87805 0.00000 0.00000 0.00000 0.00000 1.87805 A17 1.88557 -0.00000 0.00000 -0.00000 -0.00000 1.88557 A18 1.93271 -0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89845 -0.00000 0.00000 0.00000 0.00000 1.89846 A21 1.91363 0.00000 0.00000 -0.00000 -0.00000 1.91363 A22 1.92781 0.00000 0.00000 0.00000 0.00000 1.92782 A23 1.86737 -0.00000 0.00000 -0.00000 -0.00000 1.86737 A24 1.90082 -0.00000 0.00000 -0.00000 -0.00000 1.90082 A25 1.93953 -0.00000 0.00000 0.00000 0.00000 1.93953 A26 1.91474 0.00000 0.00000 -0.00000 -0.00000 1.91474 A27 1.94185 0.00000 0.00000 0.00000 0.00000 1.94185 A28 1.91655 0.00000 0.00000 -0.00000 -0.00000 1.91654 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87955 A30 1.91611 -0.00000 0.00000 0.00000 0.00000 1.91611 A31 1.91165 0.00000 0.00000 0.00000 0.00000 1.91165 A32 1.89729 0.00000 0.00000 0.00000 0.00000 1.89729 A33 1.91840 -0.00000 0.00000 -0.00000 -0.00000 1.91840 A34 1.92619 -0.00000 0.00000 -0.00000 -0.00000 1.92619 A35 1.92875 -0.00000 0.00000 0.00000 0.00000 1.92875 A36 1.89860 0.00000 0.00000 0.00000 0.00000 1.89860 A37 1.89715 0.00000 0.00000 0.00000 0.00000 1.89715 A38 1.89412 0.00000 0.00000 0.00000 0.00000 1.89412 A39 1.98586 -0.00000 0.00000 -0.00000 -0.00000 1.98586 A40 2.15092 0.00000 0.00000 0.00000 0.00000 2.15092 A41 2.14637 -0.00000 0.00000 -0.00000 -0.00000 2.14637 A42 1.92942 0.00000 0.00000 -0.00000 -0.00000 1.92942 A43 2.10526 -0.00000 0.00000 0.00000 0.00000 2.10526 A44 2.24839 -0.00000 0.00000 -0.00000 -0.00000 2.24839 A45 1.98930 -0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08563 -0.00000 0.00000 -0.00000 -0.00000 2.08563 A47 2.20822 0.00000 0.00000 0.00000 0.00000 2.20822 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.09200 -0.00000 0.00000 -0.00000 -0.00000 2.09200 A50 2.07558 -0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 -0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09869 0.00000 0.00000 -0.00000 -0.00000 2.09869 A53 2.07607 0.00000 0.00000 0.00000 0.00000 2.07607 A54 2.08995 0.00000 0.00000 0.00000 0.00000 2.08995 A55 2.09985 -0.00000 0.00000 -0.00000 -0.00000 2.09985 A56 2.09336 -0.00000 0.00000 0.00000 0.00000 2.09336 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09498 -0.00000 0.00000 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2.12063 -0.00000 0.00000 0.00000 0.00000 2.12063 A78 2.07782 0.00000 0.00000 -0.00000 -0.00000 2.07782 A79 2.12174 0.00000 0.00000 0.00000 0.00000 2.12174 A80 2.08362 -0.00000 0.00000 -0.00000 -0.00000 2.08362 A81 2.07383 -0.00000 0.00000 0.00000 0.00000 2.07383 A82 2.05767 0.00000 0.00000 -0.00000 -0.00000 2.05767 A83 2.15150 -0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 A85 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D1 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D2 3.13292 -0.00000 0.00000 0.00000 0.00000 3.13292 D3 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D4 -3.12095 0.00000 0.00000 0.00000 0.00000 -3.12095 D5 1.24344 0.00000 0.00000 0.00001 0.00001 1.24345 D6 -0.85140 0.00000 0.00000 0.00001 0.00001 -0.85139 D7 -2.93464 -0.00000 0.00000 0.00001 0.00001 -2.93463 D8 0.00645 0.00000 0.00000 0.00000 0.00000 0.00645 D9 3.07608 0.00000 0.00000 0.00000 0.00000 3.07608 D10 -0.00818 0.00000 0.00000 0.00000 0.00000 -0.00818 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0.00000 -0.00000 -0.00000 3.14144 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12265 0.00000 0.00000 -0.00000 -0.00000 3.12265 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.094928D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902564 8.103158 6.706899 2 9 0 -1.698143 11.030771 3.033309 3 9 0 2.321051 9.169910 -0.074333 4 8 0 1.177343 8.315353 4.492193 5 7 0 1.079670 11.286623 4.980820 6 7 0 2.365385 11.070322 5.325900 7 7 0 2.158775 13.024912 4.211945 8 7 0 -0.480471 7.326294 6.511772 9 7 0 3.576957 4.014946 12.028662 10 6 0 2.968347 12.140025 4.844500 11 6 0 0.977443 12.448234 4.315429 12 6 0 0.046905 10.313791 5.240811 13 6 0 0.063488 9.133614 4.239443 14 6 0 -1.258092 8.319207 4.395841 15 6 0 -1.262402 7.089521 3.487068 16 6 0 -1.427848 7.895340 5.824286 17 6 0 -2.170512 7.374869 8.072265 18 6 0 -0.877183 7.027859 7.795474 19 6 0 2.820681 4.525120 11.313123 20 6 0 0.069114 6.385341 8.712504 21 6 0 -0.209293 6.270907 10.078628 22 6 0 0.686424 5.659986 10.934115 23 6 0 1.889788 5.153201 10.432594 24 6 0 2.181288 5.264716 9.070401 25 6 0 1.275647 5.875378 8.223220 26 6 0 0.192686 9.629690 2.811837 27 6 0 1.221292 9.171731 1.994938 28 6 0 1.317608 9.628080 0.693556 29 6 0 0.423881 10.533461 0.153334 30 6 0 -0.604504 11.000348 0.960153 31 6 0 -0.698089 10.542383 2.259008 32 1 0 4.029011 12.289396 4.960899 33 1 0 0.037765 12.824076 3.946375 34 1 0 0.992100 7.854255 5.328249 35 1 0 -2.085128 8.974993 4.125266 36 1 0 -2.727347 7.232225 8.981987 37 1 0 -1.127436 6.672831 10.482557 38 1 0 0.464604 5.578191 11.988075 39 1 0 3.110545 4.872068 8.683995 40 1 0 1.494796 5.956489 7.169161 41 1 0 1.937710 8.464930 2.381632 42 1 0 0.534344 10.864917 -0.868196 43 1 0 -1.329105 11.713523 0.596333 44 1 0 -0.907564 10.831515 5.209351 45 1 0 0.199079 9.921003 6.243255 46 1 0 -0.411931 6.452180 3.721639 47 1 0 -2.177891 6.517987 3.627589 48 1 0 -1.197584 7.387344 2.442094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849413 0.000000 3 F 8.626078 5.410560 0.000000 4 O 4.647106 4.215478 4.784506 0.000000 5 N 5.382562 3.402132 5.619260 3.012763 0.000000 6 N 6.201814 4.665811 5.725037 3.113898 1.348677 7 N 7.487697 4.499066 5.767110 4.818889 2.185701 8 N 2.551103 5.225474 7.390821 2.793795 4.523501 9 N 9.328389 12.568407 13.214895 9.002778 10.430043 10 C 7.364266 5.127083 5.782343 4.237915 2.077012 11 C 6.297083 3.288129 5.641161 4.141486 1.342585 12 C 3.966822 2.903845 5.893298 2.414969 1.442428 13 C 3.993450 2.856100 4.868940 1.405029 2.493534 14 C 2.844636 3.066385 5.789337 2.437344 3.822681 15 C 3.752986 3.991143 5.463766 2.909519 5.033117 16 C 1.731179 4.206369 7.104399 2.955995 4.301148 17 C 1.711879 6.243383 9.474354 4.990948 5.951683 18 C 2.538391 6.274989 8.760762 4.097607 5.467048 19 C 8.171609 11.458559 12.308448 7.974429 9.425874 20 C 3.975452 7.546951 9.488601 4.771179 6.242535 21 C 4.688221 8.631889 10.857693 6.108256 7.266807 22 C 6.059644 9.846534 11.669513 6.985009 8.200940 23 C 6.749051 10.107843 11.256796 6.767212 8.246029 24 C 6.283983 9.205642 9.944659 5.592342 7.362173 25 C 4.971889 7.896624 8.988671 4.459115 6.311349 26 C 5.204073 2.363749 3.615427 2.349602 2.869958 27 C 6.352213 3.613494 2.343365 2.640378 3.661737 28 C 7.503034 4.066538 1.344051 4.021512 4.603044 29 C 7.740854 3.611724 2.347415 4.930862 4.929699 30 C 6.833731 2.344130 3.602712 4.781159 4.368543 31 C 5.531117 1.355791 4.055043 3.669335 3.335053 32 H 8.283709 6.172522 6.164566 4.913726 3.115215 33 H 6.209114 2.657633 5.893421 4.682429 2.125889 34 H 4.138965 4.753357 5.717076 0.972583 3.451018 35 H 2.844842 2.359735 6.090077 3.348653 4.011428 36 H 2.442387 7.132671 10.547886 6.047977 6.851340 37 H 4.410500 8.649199 11.383119 6.625281 7.511823 38 H 6.753081 10.704949 12.721970 8.011760 9.059035 39 H 7.106781 9.642787 9.787904 5.758879 7.680135 40 H 4.915145 7.283437 7.967244 3.582063 5.776806 41 H 6.501312 4.497515 2.583741 2.248332 3.931153 42 H 8.764800 4.498138 2.587583 5.970552 5.889500 43 H 7.269767 2.557575 4.499266 5.745220 5.020773 44 H 3.696837 2.323764 6.411100 3.345478 2.051450 45 H 3.624875 3.890346 6.706626 2.569306 2.057692 46 H 4.223832 4.805375 5.409682 2.567286 5.213660 47 H 3.538371 4.576958 6.401360 3.903288 5.931511 48 H 4.648431 3.724869 4.678754 3.271755 5.180289 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850045 6.687980 0.000000 9 N 9.806797 12.012152 7.606827 0.000000 10 C 1.318929 1.355934 6.151922 10.862758 0.000000 11 C 2.201380 1.318640 5.760530 11.720570 2.082932 12 C 2.440272 3.587302 3.289165 9.910179 3.467998 13 C 3.198430 4.419636 2.953943 9.960781 4.224074 14 C 4.643622 5.818286 2.463277 10.008212 5.715131 15 C 5.691127 6.889033 3.133099 10.287431 6.726771 16 C 4.971671 6.463436 1.301527 8.865653 6.189010 17 C 6.463223 8.097394 2.300812 7.744389 7.715766 18 C 5.740605 7.617307 1.376348 6.843749 7.044898 19 C 8.882219 11.095554 6.465072 1.159408 9.992581 20 C 6.220208 8.288885 2.455740 5.377791 7.515543 21 C 7.228540 9.254313 3.729590 4.819511 8.481748 22 C 7.971370 10.079560 4.867787 3.501338 9.180496 23 C 7.830507 10.036567 5.070829 2.586425 9.011426 24 C 6.910879 9.155640 4.228670 3.501589 8.108488 25 C 6.047267 8.245367 2.849239 4.820646 7.316200 26 C 3.621678 4.165734 4.410022 11.310549 4.258849 27 C 4.001113 4.543236 5.167536 11.524635 4.470232 28 C 4.963517 4.962367 6.510218 12.848990 5.124953 29 C 5.550954 5.068481 7.178684 13.908858 5.573364 30 C 5.280614 4.723211 6.658419 13.740173 5.399285 31 C 4.366854 4.258941 5.336346 12.503183 4.762350 32 H 2.094521 2.144691 6.882806 10.891471 1.077437 33 H 3.224369 2.146985 6.088961 12.467960 3.140519 34 H 3.496999 5.416914 1.961616 8.143544 4.744195 35 H 5.063496 5.866862 3.314897 10.914437 6.006025 36 H 7.350774 8.954480 3.340548 7.705670 8.581738 37 H 7.624227 9.511503 4.075869 5.620152 8.857388 38 H 8.840874 10.899177 5.825712 3.483120 10.017837 39 H 7.088753 9.347404 4.861808 3.484106 8.221018 40 H 5.505163 7.690813 2.492028 5.632028 6.768420 41 H 3.954704 4.918572 4.919568 10.749636 4.542494 42 H 6.462331 5.754319 8.247160 14.916721 6.339177 43 H 6.035873 5.192080 7.413526 14.629958 6.057797 44 H 3.283718 3.899775 3.763680 10.633887 4.107066 45 H 2.618273 4.195340 2.695628 8.930986 3.814369 46 H 5.622666 7.074584 2.924656 9.531944 6.711086 47 H 6.652020 7.841442 3.442833 10.486253 7.718286 48 H 5.880085 6.795564 4.132827 11.228161 6.761250 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439155 1.547847 0.000000 14 C 4.696056 2.528904 1.560222 0.000000 15 C 5.866762 3.896899 2.549975 1.529057 0.000000 16 C 5.365716 2.892100 2.503823 1.499645 2.477762 17 C 7.054252 4.644495 4.772260 3.903893 4.682960 18 C 6.703045 4.263518 4.238445 3.656524 4.326032 19 C 10.730376 8.836036 8.881288 8.881457 9.192108 20 C 7.544401 5.242696 5.249887 4.912728 5.438197 21 C 8.531247 6.309915 6.508885 6.131034 6.725164 22 C 9.485358 7.381098 7.567878 7.321314 7.829432 23 C 9.563973 7.548677 7.585129 7.508337 7.869305 24 C 8.698386 6.686891 6.541529 6.558259 6.809003 25 C 7.652593 5.486718 5.287334 5.200092 5.508808 26 C 3.289502 2.527679 1.516853 2.516186 3.004277 27 C 4.022389 3.635819 2.525820 3.555064 3.568023 28 C 4.602928 4.770997 3.793498 4.696199 4.572137 29 C 4.614739 5.106152 4.334252 5.072555 5.081148 30 C 3.982061 4.384031 3.832056 4.406773 4.702415 31 C 3.266273 3.081950 2.546910 3.134034 3.707943 32 H 3.123128 4.454046 5.119065 6.635898 7.563725 33 H 1.077244 2.824390 3.702170 4.709046 5.898010 34 H 4.704323 2.636352 1.919525 2.479703 3.009576 35 H 4.634534 2.753614 2.157486 1.089612 2.153875 36 H 7.918900 5.584705 5.822007 4.936900 5.688635 37 H 8.707425 6.489342 6.815440 6.306800 7.009187 38 H 10.311643 8.253845 8.534824 8.253657 8.805327 39 H 9.001821 7.131182 6.870180 7.025384 7.144775 40 H 7.110146 4.980060 4.552583 4.566413 4.737479 41 H 4.530827 3.894654 2.722372 3.780400 3.654375 42 H 5.438125 6.153154 5.413603 6.115845 6.037404 43 H 4.437526 5.042204 4.676269 5.095359 5.453641 44 H 2.639342 1.086296 2.183238 2.663899 4.134573 45 H 3.272500 1.087352 2.157227 2.846408 4.213050 46 H 6.183495 4.174979 2.772045 2.157853 1.088361 47 H 6.752561 4.686185 3.498521 2.163478 1.088354 48 H 5.818310 4.236232 2.805392 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715939 6.598199 5.684343 0.000000 20 C 3.586474 2.530810 1.466033 4.218384 0.000000 21 C 4.714137 3.015063 2.496367 3.708435 1.398893 22 C 5.964672 4.392391 3.763910 2.446757 2.417182 23 C 6.305754 5.195479 4.257332 1.427017 2.791368 24 C 5.521169 4.938338 3.753446 2.446555 2.417678 25 C 4.140533 3.761286 2.479084 3.709155 1.398279 26 C 3.835225 6.192013 5.722830 10.258405 6.734905 27 C 4.828149 7.187973 6.530390 10.534592 7.363232 28 C 6.071597 8.466952 7.874991 11.877484 8.739428 29 C 6.522904 8.911624 8.507897 12.899058 9.517991 30 C 5.829130 8.135024 7.910539 12.682447 9.047154 31 C 4.500065 6.781971 6.560213 11.426557 7.714740 32 H 7.059070 8.501015 7.732356 10.104197 8.038233 33 H 5.474213 7.182849 7.017751 11.440554 8.010885 34 H 2.470604 4.214445 3.203802 7.088411 3.802998 35 H 2.117625 4.259870 4.326764 9.774130 5.691205 36 H 3.478433 1.076107 2.207416 6.598728 2.934285 37 H 4.825377 2.718524 2.721964 4.570572 2.155799 38 H 6.851485 5.050293 4.634634 2.667511 3.396655 39 H 6.157525 5.876035 4.619402 2.667716 3.397220 40 H 3.756285 4.032602 2.677010 4.580307 2.144386 41 H 4.848018 7.102748 6.268849 9.801697 6.920714 42 H 7.580099 9.971386 9.579906 13.921383 10.586447 43 H 6.474547 8.684552 8.601587 13.555200 9.809014 44 H 3.044661 4.662587 4.599647 9.535537 5.744079 45 H 2.631679 3.929763 3.455142 7.854420 4.314509 46 H 2.745163 4.782458 4.140530 8.473132 5.014439 47 H 2.699101 4.526527 4.395801 9.382146 5.560844 48 H 3.427872 5.713630 5.374994 10.150563 6.475073 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421629 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015564 9.053935 8.999725 7.885250 6.674633 27 C 8.706745 9.619113 9.369606 8.139321 7.047013 28 C 10.083730 11.000600 10.733163 9.484535 8.413106 29 C 10.820432 11.834058 11.694412 10.505343 9.356618 30 C 10.279611 11.387094 11.407794 10.316697 9.085837 31 C 8.923614 10.050481 10.126594 9.085134 7.826135 32 H 8.965299 9.528971 9.243430 8.345551 7.704763 33 H 8.978285 10.028633 10.214860 9.380526 8.252767 34 H 5.149412 6.027769 5.844303 4.703571 3.518126 35 H 6.802453 8.064193 8.377854 7.511512 6.139678 36 H 2.909870 4.235159 5.267308 5.289007 4.294266 37 H 1.080595 2.125993 3.378670 3.863240 3.393426 38 H 2.140088 1.080150 2.152042 3.399719 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286562 9.087266 8.705620 7.418916 6.424037 42 H 11.894995 12.899962 12.734551 11.526074 10.397061 43 H 10.990449 12.148144 12.253617 11.212484 9.951787 44 H 6.707950 7.877718 8.206747 7.445668 6.197831 45 H 5.310373 6.355938 6.568181 5.796802 4.631019 46 H 6.362801 7.338513 7.212640 6.061691 4.841988 47 H 6.749247 7.894668 8.044672 7.085007 5.784435 48 H 7.780733 8.868353 8.852760 7.736716 6.467173 26 27 28 29 30 26 C 0.000000 27 C 1.391072 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425216 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390003 2.373277 2.711019 2.385950 1.380404 32 H 5.139056 5.138097 5.713538 6.260427 6.255963 33 H 3.393417 4.306793 4.736372 4.447826 3.557529 34 H 3.181755 3.591551 4.973207 5.854977 5.614919 35 H 2.709642 3.938199 4.876654 4.949766 4.038843 36 H 7.234998 8.256651 9.528896 9.938487 9.113454 37 H 8.326204 9.154272 10.513622 11.135703 10.472681 38 H 10.034537 10.646544 12.028938 12.830333 12.335228 39 H 8.101303 8.173119 9.470026 10.584976 10.536373 40 H 5.845868 6.097964 7.446168 8.444960 8.270390 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898794 4.197542 5.176103 5.236878 4.263336 45 H 3.443768 4.433343 5.668868 6.124767 5.451780 46 H 3.360041 3.611769 4.716665 5.485275 5.324352 47 H 3.995971 4.611112 5.522656 5.913011 5.448149 48 H 2.664146 3.038905 3.795321 4.214928 3.949898 31 32 33 34 35 31 C 0.000000 32 H 5.718193 0.000000 33 H 2.931690 4.152732 0.000000 34 H 4.416221 5.387787 5.245898 0.000000 35 H 2.804194 7.004730 4.399332 3.488918 0.000000 36 H 7.763600 9.348396 8.016985 5.250810 5.199753 37 H 9.098600 9.414003 9.050811 5.696936 6.828783 38 H 10.984070 10.350192 10.833004 7.057761 8.936619 39 H 9.377560 8.349957 9.753023 4.964099 8.038098 40 H 7.067444 7.169684 7.724833 2.691315 5.585026 41 H 3.358316 5.064849 5.006033 3.154307 4.414028 42 H 3.376734 6.944075 5.221589 6.904315 5.947110 43 H 2.129375 6.934729 3.784764 6.532455 4.530395 44 H 2.971868 5.153340 2.541467 3.533686 2.451239 45 H 4.131010 4.682104 3.705336 2.395321 3.255521 46 H 4.353268 7.438468 6.391697 2.553098 3.054028 47 H 4.500955 8.579773 6.691600 3.837538 2.508618 48 H 3.199576 7.595510 5.774686 3.652754 2.478191 36 37 38 39 40 36 H 0.000000 37 H 2.263701 0.000000 38 H 4.686250 2.449370 0.000000 39 H 6.303976 4.943485 4.291451 0.000000 40 H 4.768682 4.285771 4.942301 2.466037 0.000000 41 H 8.176002 8.844869 10.138394 7.348740 5.422995 42 H 10.993689 12.213709 13.901009 11.566997 9.466480 43 H 9.610219 11.098949 13.062598 11.485916 9.182587 44 H 5.522616 6.719352 8.685123 7.983318 5.777375 45 H 4.826402 5.502903 7.206488 6.318670 4.272418 46 H 5.800076 6.802252 8.358596 6.287254 3.970733 47 H 5.429698 6.936715 8.818374 7.499589 5.132897 48 H 6.718217 8.072453 9.857061 7.990489 5.625070 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657500 6.246343 4.715460 0.000000 45 H 4.478294 7.181652 6.118513 1.767102 0.000000 46 H 3.371586 6.436946 6.187930 4.651614 4.331814 47 H 4.720293 6.816459 6.074746 4.766783 4.906344 48 H 3.315858 5.104029 4.705311 4.427656 4.776915 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389118 0.0704131 0.0657429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6401752272 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6003233935 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= -0.000020 0.000010 -0.000010 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 570. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2318 101. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3090 1658. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 -0.000000039 0.000005687 0.000002178 2 9 0.000002998 0.000004250 0.000001910 3 9 -0.000002652 -0.000002407 -0.000001331 4 8 -0.000001148 -0.000001269 -0.000000657 5 7 0.000004842 -0.000001217 0.000000042 6 7 0.000004304 -0.000003682 -0.000000955 7 7 0.000007426 -0.000002825 -0.000000278 8 7 -0.000001683 0.000001362 0.000000292 9 7 -0.000003675 -0.000007382 -0.000003335 10 6 0.000006326 -0.000004794 -0.000001046 11 6 0.000006227 -0.000001228 0.000000658 12 6 0.000003161 0.000000580 0.000000599 13 6 0.000000251 0.000000930 0.000000218 14 6 -0.000001104 0.000003210 0.000001059 15 6 -0.000004016 0.000003384 0.000000818 16 6 -0.000000556 0.000002900 0.000001321 17 6 -0.000000351 0.000003960 0.000001566 18 6 -0.000000928 0.000001766 0.000000148 19 6 -0.000003082 -0.000005969 -0.000002551 20 6 -0.000001542 -0.000000304 -0.000000247 21 6 -0.000000900 -0.000000045 -0.000000120 22 6 -0.000001437 -0.000001851 -0.000000892 23 6 -0.000002689 -0.000003956 -0.000001882 24 6 -0.000003476 -0.000004162 -0.000002135 25 6 -0.000002901 -0.000002344 -0.000001290 26 6 0.000000201 0.000000868 0.000000252 27 6 -0.000001393 -0.000000783 -0.000000363 28 6 -0.000001312 -0.000000821 -0.000000262 29 6 0.000000013 0.000001063 0.000000228 30 6 0.000001281 0.000002779 0.000001297 31 6 0.000001441 0.000002478 0.000001460 32 1 0.000006584 -0.000006625 -0.000001780 33 1 0.000006836 0.000000894 0.000001192 34 1 -0.000001307 -0.000001228 -0.000000570 35 1 -0.000000116 0.000004733 0.000001809 36 1 0.000000091 0.000004837 0.000001908 37 1 0.000000147 0.000001546 0.000000620 38 1 -0.000000797 -0.000001711 -0.000000726 39 1 -0.000004408 -0.000005815 -0.000002779 40 1 -0.000003511 -0.000002515 -0.000001330 41 1 -0.000002303 -0.000002216 -0.000001195 42 1 -0.000000174 0.000001084 0.000000344 43 1 0.000002387 0.000004183 0.000001870 44 1 0.000004112 0.000002284 0.000001377 45 1 0.000003111 0.000000130 0.000000355 46 1 -0.000005051 0.000001772 0.000000054 47 1 -0.000004970 0.000004995 0.000001305 48 1 -0.000004219 0.000003476 0.000000846 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007426 RMS 0.000002782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000261 RMS 0.000000059 Search for a local minimum. Step number 67 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 67 DE= 3.82D-11 DEPred=-1.09D-11 R=-3.49D+00 Trust test=-3.49D+00 RLast= 9.51D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00161 0.00236 0.00303 0.00356 0.00691 Eigenvalues --- 0.00845 0.01141 0.01357 0.01688 0.01776 Eigenvalues --- 0.01832 0.01897 0.01957 0.02112 0.02124 Eigenvalues --- 0.02184 0.02193 0.02230 0.02239 0.02242 Eigenvalues --- 0.02252 0.02257 0.02272 0.02282 0.02284 Eigenvalues --- 0.02298 0.02313 0.02316 0.02325 0.02553 Eigenvalues --- 0.02584 0.02683 0.03171 0.03854 0.04722 Eigenvalues --- 0.04836 0.04986 0.05391 0.05457 0.05601 Eigenvalues --- 0.05697 0.05967 0.06004 0.06555 0.07040 Eigenvalues --- 0.07574 0.08299 0.08497 0.09615 0.12760 Eigenvalues --- 0.15048 0.15567 0.15809 0.15901 0.15986 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16017 Eigenvalues --- 0.16032 0.16081 0.16166 0.16467 0.17104 Eigenvalues --- 0.19208 0.19499 0.20809 0.22058 0.22286 Eigenvalues --- 0.22838 0.22920 0.23111 0.23631 0.24046 Eigenvalues --- 0.24273 0.24667 0.24947 0.24999 0.25100 Eigenvalues --- 0.25230 0.25719 0.25851 0.26445 0.26467 Eigenvalues --- 0.29547 0.30052 0.30573 0.31396 0.32575 Eigenvalues --- 0.33735 0.34164 0.34837 0.34956 0.34999 Eigenvalues --- 0.35076 0.35134 0.35379 0.35848 0.35950 Eigenvalues --- 0.35987 0.36002 0.36039 0.36086 0.36191 Eigenvalues --- 0.36409 0.36494 0.36617 0.37198 0.38522 Eigenvalues --- 0.39228 0.40244 0.41528 0.42352 0.42917 Eigenvalues --- 0.43285 0.43842 0.46116 0.46337 0.46887 Eigenvalues --- 0.47148 0.47381 0.47631 0.48015 0.48340 Eigenvalues --- 0.48840 0.49461 0.50595 0.52220 0.52775 Eigenvalues --- 0.53531 0.53867 0.54597 0.55823 0.60187 Eigenvalues --- 0.63721 0.67498 1.29126 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-4.44094860D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.60593868D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004222 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27145 0.00000 0.00000 0.00000 0.00000 3.27146 R2 3.23498 -0.00000 0.00000 -0.00000 -0.00000 3.23498 R3 2.56207 -0.00000 0.00000 -0.00000 -0.00000 2.56207 R4 2.53989 0.00000 0.00000 0.00000 0.00000 2.53989 R5 2.65512 -0.00000 0.00000 -0.00000 -0.00000 2.65512 R6 1.83791 0.00000 0.00000 -0.00000 -0.00000 1.83791 R7 2.54863 -0.00000 0.00000 -0.00000 -0.00000 2.54863 R8 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R9 2.72579 -0.00000 0.00000 0.00000 0.00000 2.72579 R10 2.49241 0.00000 0.00000 0.00000 0.00000 2.49241 R11 2.56234 0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49187 0.00000 0.00000 0.00000 0.00000 2.49187 R13 2.45953 -0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19096 -0.00000 0.00000 -0.00000 -0.00000 2.19096 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92501 -0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05480 -0.00000 0.00000 -0.00000 -0.00000 2.05480 R21 2.94839 0.00000 0.00000 -0.00000 -0.00000 2.94839 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05907 -0.00000 0.00000 0.00000 0.00000 2.05907 R26 2.05670 -0.00000 0.00000 -0.00000 -0.00000 2.05670 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58397 0.00000 0.00000 0.00000 0.00000 2.58397 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69667 0.00000 0.00000 0.00000 0.00000 2.69667 R33 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R34 2.64236 -0.00000 0.00000 -0.00000 -0.00000 2.64236 R35 2.60987 -0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64321 0.00000 0.00000 -0.00000 -0.00000 2.64321 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64087 0.00000 0.00000 -0.00000 -0.00000 2.64087 R40 2.61221 -0.00000 0.00000 -0.00000 -0.00000 2.61221 R41 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62874 -0.00000 0.00000 -0.00000 -0.00000 2.62874 R44 2.62672 -0.00000 0.00000 -0.00000 -0.00000 2.62672 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 -0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85433 0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000249 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-2.357836D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902578 8.103117 6.706879 2 9 0 -1.698117 11.030787 3.033342 3 9 0 2.321034 9.169921 -0.074351 4 8 0 1.177341 8.315313 4.492171 5 7 0 1.079691 11.286599 4.980813 6 7 0 2.365424 11.070278 5.325810 7 7 0 2.158759 13.024918 4.211953 8 7 0 -0.480473 7.326289 6.511769 9 7 0 3.576960 4.015012 12.028702 10 6 0 2.968363 12.139999 4.844422 11 6 0 0.977431 12.448239 4.315479 12 6 0 0.046936 10.313760 5.240819 13 6 0 0.063496 9.133594 4.239439 14 6 0 -1.258093 8.319202 4.395836 15 6 0 -1.262423 7.089523 3.487054 16 6 0 -1.427850 7.895326 5.824279 17 6 0 -2.170529 7.374831 8.072247 18 6 0 -0.877192 7.027842 7.795466 19 6 0 2.820681 4.525169 11.313155 20 6 0 0.069108 6.385339 8.712505 21 6 0 -0.209317 6.270890 10.078625 22 6 0 0.686403 5.659986 10.934121 23 6 0 1.889786 5.153232 10.432615 24 6 0 2.181302 5.264760 9.070426 25 6 0 1.275659 5.875406 8.223235 26 6 0 0.192691 9.629686 2.811838 27 6 0 1.221286 9.171725 1.994927 28 6 0 1.317601 9.628092 0.693552 29 6 0 0.423883 10.533493 0.153348 30 6 0 -0.604491 11.000382 0.960179 31 6 0 -0.698074 10.542399 2.259029 32 1 0 4.029035 12.289360 4.960767 33 1 0 0.037734 12.824102 3.946493 34 1 0 0.992101 7.854220 5.328231 35 1 0 -2.085122 8.974999 4.125269 36 1 0 -2.727369 7.232176 8.981965 37 1 0 -1.127474 6.672791 10.482542 38 1 0 0.464570 5.578181 11.988077 39 1 0 3.110574 4.872137 8.684032 40 1 0 1.494821 5.956528 7.169180 41 1 0 1.937698 8.464909 2.381607 42 1 0 0.534345 10.864963 -0.868178 43 1 0 -1.329084 11.713572 0.596375 44 1 0 -0.907534 10.831484 5.209386 45 1 0 0.199132 9.920963 6.243256 46 1 0 -0.411961 6.452168 3.721618 47 1 0 -2.177920 6.518001 3.627571 48 1 0 -1.197601 7.387354 2.442082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849417 0.000000 3 F 8.626081 5.410560 0.000000 4 O 4.647117 4.215476 4.784507 0.000000 5 N 5.382595 3.402102 5.619247 3.012781 0.000000 6 N 6.201874 4.665762 5.724951 3.113893 1.348676 7 N 7.487717 4.499020 5.767126 4.818930 2.185701 8 N 2.551103 5.225459 7.390832 2.793795 4.523493 9 N 9.328388 12.568375 13.214928 9.002781 10.430009 10 C 7.364313 5.127027 5.782277 4.237932 2.077012 11 C 6.297090 3.288100 5.641210 4.141529 1.342585 12 C 3.966851 2.903841 5.893295 2.414970 1.442428 13 C 3.993462 2.856097 4.868940 1.405029 2.493535 14 C 2.844633 3.066383 5.789339 2.437342 3.822679 15 C 3.752966 3.991146 5.463774 2.909514 5.033117 16 C 1.731180 4.206362 7.104404 2.955997 4.301154 17 C 1.711879 6.243377 9.474362 4.990960 5.951707 18 C 2.538391 6.274975 8.760774 4.097614 5.467053 19 C 8.171609 11.458529 12.308478 7.974433 9.425844 20 C 3.975452 7.546931 9.488620 4.771185 6.242528 21 C 4.688218 8.631868 10.857714 6.108269 7.266812 22 C 6.059642 9.846510 11.669538 6.985021 8.200935 23 C 6.749051 10.107815 11.256824 6.767216 8.246004 24 C 6.283985 9.205614 9.944684 5.592337 7.362134 25 C 4.971891 7.896600 8.988691 4.459109 6.311316 26 C 5.204080 2.363748 3.615427 2.349602 2.869944 27 C 6.352218 3.613493 2.343365 2.640379 3.661728 28 C 7.503037 4.066538 1.344051 4.021513 4.603027 29 C 7.740855 3.611725 2.347415 4.930862 4.929672 30 C 6.833732 2.344130 3.602713 4.781159 4.368510 31 C 5.531121 1.355791 4.055043 3.669335 3.335025 32 H 8.283767 6.172459 6.164461 4.913735 3.115215 33 H 6.209095 2.657631 5.893529 4.682483 2.125890 34 H 4.138979 4.753353 5.717081 0.972583 3.451028 35 H 2.844841 2.359733 6.090075 3.348652 4.011420 36 H 2.442387 7.132665 10.547894 6.047990 6.851369 37 H 4.410495 8.649182 11.383139 6.625300 7.511846 38 H 6.753077 10.704924 12.721997 8.011776 9.059038 39 H 7.106783 9.642757 9.787930 5.758867 7.680081 40 H 4.915150 7.283414 7.967262 3.582044 5.776759 41 H 6.501319 4.497515 2.583740 2.248333 3.931155 42 H 8.764801 4.498139 2.587584 5.970553 5.889472 43 H 7.269768 2.557575 4.499266 5.745220 5.020737 44 H 3.696846 2.323770 6.411109 3.345477 2.051448 45 H 3.624930 3.890349 6.706615 2.569300 2.057695 46 H 4.223813 4.805380 5.409697 2.567282 5.213667 47 H 3.538341 4.576959 6.401366 3.903285 5.931510 48 H 4.648414 3.724877 4.678758 3.271746 5.180282 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850060 6.687980 0.000000 9 N 9.806802 12.012130 7.606830 0.000000 10 C 1.318929 1.355934 6.151936 10.862766 0.000000 11 C 2.201379 1.318640 5.760516 11.720524 2.082932 12 C 2.440272 3.587302 3.289143 9.910129 3.467998 13 C 3.198409 4.419648 2.953936 9.960770 4.224065 14 C 4.643613 5.818286 2.463279 10.008219 5.715125 15 C 5.691108 6.889041 3.133115 10.287469 6.726761 16 C 4.971692 6.463441 1.301527 8.865655 6.189027 17 C 6.463290 8.097412 2.300812 7.744388 7.715821 18 C 5.740648 7.617314 1.376348 6.843749 7.044934 19 C 8.882229 11.095536 6.465074 1.159408 9.992594 20 C 6.220243 8.288885 2.455741 5.377792 7.515574 21 C 7.228600 9.254324 3.729591 4.819510 8.481802 22 C 7.971420 10.079564 4.867788 3.501338 9.180542 23 C 7.830525 10.036554 5.070831 2.586425 9.011444 24 C 6.910867 9.155616 4.228672 3.501590 8.108482 25 C 6.047260 8.245348 2.849241 4.820646 7.316198 26 C 3.621619 4.165735 4.410020 11.310545 4.258806 27 C 4.001041 4.543254 5.167542 11.524650 4.470185 28 C 4.963431 4.962371 6.510224 12.849008 5.124882 29 C 5.550863 5.068458 7.178687 13.908865 5.573277 30 C 5.280531 4.723170 6.658415 13.740165 5.399200 31 C 4.366786 4.258910 5.336339 12.503168 4.762284 32 H 2.094521 2.144691 6.882830 10.891507 1.077437 33 H 3.224369 2.146985 6.088935 12.467891 3.140519 34 H 3.497006 5.416944 1.961619 8.143545 4.744216 35 H 5.063482 5.866846 3.314895 10.914436 6.006007 36 H 7.350852 8.954502 3.340548 7.705668 8.581803 37 H 7.624311 9.511526 4.075869 5.620151 8.857462 38 H 8.840938 10.899187 5.825713 3.483119 10.017896 39 H 7.088713 9.347367 4.861810 3.484107 8.220988 40 H 5.505125 7.690783 2.492031 5.632028 6.768393 41 H 3.954646 4.918609 4.919578 10.749661 4.542468 42 H 6.462236 5.754291 8.247163 14.916731 6.339083 43 H 6.035791 5.192022 7.413521 14.629942 6.057706 44 H 3.283722 3.899767 3.763639 10.633817 4.107066 45 H 2.618292 4.195338 2.695607 8.930922 3.814380 46 H 5.622654 7.074608 2.924675 9.531992 6.711088 47 H 6.652008 7.841444 3.442856 10.486306 7.718278 48 H 5.880048 6.795567 4.132839 11.228198 6.761223 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439176 1.547847 0.000000 14 C 4.696059 2.528905 1.560222 0.000000 15 C 5.866777 3.896900 2.549975 1.529057 0.000000 16 C 5.365713 2.892100 2.503825 1.499645 2.477762 17 C 7.054249 4.644507 4.772267 3.903892 4.682954 18 C 6.703032 4.263507 4.238444 3.656525 4.326040 19 C 10.730334 8.835989 8.881278 8.881463 9.192144 20 C 7.544379 5.242670 5.249882 4.912730 5.438216 21 C 8.531228 6.309899 6.508885 6.131036 6.725177 22 C 9.485331 7.381072 7.567875 7.321316 7.829452 23 C 9.563936 7.548635 7.585120 7.508342 7.869337 24 C 8.698344 6.686838 6.541514 6.558265 6.809042 25 C 7.652557 5.486671 5.287321 5.200098 5.508844 26 C 3.289528 2.527677 1.516853 2.516186 3.004280 27 C 4.022433 3.635816 2.525820 3.555065 3.568028 28 C 4.602967 4.770993 3.793497 4.696201 4.572145 29 C 4.614759 5.106147 4.334252 5.072558 5.081157 30 C 3.982060 4.384026 3.832055 4.406774 4.702423 31 C 3.266272 3.081946 2.546909 3.134034 3.707949 32 H 3.123128 4.454047 5.119050 6.635889 7.563707 33 H 1.077244 2.824390 3.702206 4.709055 5.898042 34 H 4.704348 2.636346 1.919524 2.479707 3.009581 35 H 4.634523 2.753617 2.157487 1.089612 2.153874 36 H 7.918898 5.584720 5.822015 4.936899 5.688626 37 H 8.707416 6.489342 6.815446 6.306800 7.009190 38 H 10.311619 8.253825 8.534824 8.253659 8.805343 39 H 9.001771 7.131119 6.870160 7.025392 7.144822 40 H 7.110107 4.980002 4.552562 4.566422 4.737524 41 H 4.530882 3.894654 2.722373 3.780401 3.654378 42 H 5.438143 6.153149 5.413603 6.115847 6.037415 43 H 4.437509 5.042199 4.676268 5.095360 5.453650 44 H 2.639330 1.086296 2.183238 2.663890 4.134567 45 H 3.272491 1.087351 2.157227 2.846420 4.213057 46 H 6.183523 4.174980 2.772047 2.157853 1.088361 47 H 6.752568 4.686186 3.498521 2.163478 1.088355 48 H 5.818328 4.236232 2.805390 2.165446 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367381 0.000000 19 C 7.715940 6.598199 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714136 3.015060 2.496367 3.708435 1.398893 22 C 5.964672 4.392388 3.763910 2.446757 2.417182 23 C 6.305756 5.195478 4.257333 1.427017 2.791368 24 C 5.521171 4.938338 3.753447 2.446555 2.417678 25 C 4.140535 3.761287 2.479085 3.709155 1.398278 26 C 3.835226 6.192018 5.722830 10.258401 6.734904 27 C 4.828152 7.187980 6.530398 10.534606 7.363241 28 C 6.071601 8.466958 7.874998 11.877501 8.739439 29 C 6.522906 8.911627 8.507899 12.899065 9.517995 30 C 5.829130 8.135023 7.910536 12.682440 9.047149 31 C 4.500064 6.781970 6.560208 11.426543 7.714731 32 H 7.059092 8.501088 7.732409 10.104237 8.038285 33 H 5.474199 7.182815 7.017714 11.440489 8.010838 34 H 2.470611 4.214459 3.203811 7.088413 3.803004 35 H 2.117625 4.259867 4.326761 9.774129 5.691202 36 H 3.478433 1.076107 2.207416 6.598726 2.934284 37 H 4.825375 2.718519 2.721963 4.570572 2.155799 38 H 6.851484 5.050289 4.634634 2.667511 3.396655 39 H 6.157528 5.876036 4.619403 2.667716 3.397220 40 H 3.756289 4.032605 2.677012 4.580307 2.144386 41 H 4.848023 7.102759 6.268862 9.801722 6.920731 42 H 7.580101 9.971388 9.579910 13.921393 10.586453 43 H 6.474545 8.684548 8.601580 13.555185 9.809005 44 H 3.044642 4.662572 4.599611 9.535470 5.744030 45 H 2.631695 3.929795 3.455138 7.854360 4.314480 46 H 2.745163 4.782451 4.140541 8.473177 5.014464 47 H 2.699102 4.526518 4.395814 9.382195 5.560871 48 H 3.427872 5.713625 5.375001 10.150598 6.475090 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421629 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015566 9.053936 8.999722 7.885244 6.674628 27 C 8.706758 9.619128 9.369619 8.139330 7.047021 28 C 10.083743 11.000615 10.733178 9.484548 8.413117 29 C 10.820436 11.834064 11.694418 10.505349 9.356622 30 C 10.279606 11.387087 11.407787 10.316690 9.085831 31 C 8.923606 10.050471 10.126581 9.085120 7.826123 32 H 8.965382 9.529048 9.243475 8.345563 7.704777 33 H 8.978232 10.028573 10.214799 9.380470 8.252718 34 H 5.149425 6.027779 5.844306 4.703565 3.518119 35 H 6.802448 8.064189 8.377853 7.511513 6.139679 36 H 2.909866 4.235154 5.267306 5.289007 4.294267 37 H 1.080595 2.125993 3.378670 3.863240 3.393426 38 H 2.140088 1.080150 2.152042 3.399719 3.862673 39 H 3.863039 3.400031 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286584 9.087290 8.705643 7.418935 6.424052 42 H 11.895001 12.899969 12.734560 11.526083 10.397068 43 H 10.990438 12.148131 12.253604 11.212472 9.951777 44 H 6.707906 7.877666 8.206684 7.445599 6.197768 45 H 5.310359 6.355909 6.568127 5.796733 4.630956 46 H 6.362819 7.338539 7.212680 6.061740 4.842032 47 H 6.749264 7.894696 8.044716 7.085062 5.784485 48 H 7.780745 8.868372 8.852789 7.736753 6.467205 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390002 2.373276 2.711019 2.385951 1.380404 32 H 5.138998 5.138026 5.713436 6.260308 6.255856 33 H 3.393486 4.306885 4.736472 4.447915 3.557594 34 H 3.181755 3.591554 4.973210 5.854980 5.614919 35 H 2.709640 3.938197 4.876652 4.949765 4.038841 36 H 7.235003 8.256659 9.528902 9.938489 9.113453 37 H 8.326210 9.154287 10.513635 11.135708 10.472676 38 H 10.034539 10.646560 12.028954 12.830339 12.335221 39 H 8.101294 8.173126 9.470038 10.584981 10.536365 40 H 5.845859 6.097968 7.446177 8.444964 8.270385 41 H 2.141694 1.078126 2.141738 3.396441 3.861580 42 H 3.896814 3.396515 2.140641 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898801 4.197549 5.176112 5.236888 4.263346 45 H 3.443764 4.433335 5.668859 6.124760 5.451776 46 H 3.360048 3.611780 4.716679 5.485290 5.324365 47 H 3.995972 4.611115 5.522662 5.913018 5.448155 48 H 2.664148 3.038905 3.795327 4.214939 3.949909 31 32 33 34 35 31 C 0.000000 32 H 5.718114 0.000000 33 H 2.931743 4.152732 0.000000 34 H 4.416220 5.387807 5.245926 0.000000 35 H 2.804192 7.004710 4.399326 3.488921 0.000000 36 H 7.763599 9.348483 8.016945 5.250825 5.199751 37 H 9.098594 9.414109 9.050761 5.696955 6.828776 38 H 10.984060 10.350286 10.832942 7.057776 8.936614 39 H 9.377544 8.349938 9.752967 4.964085 8.038100 40 H 7.067432 7.169665 7.724791 2.691293 5.585030 41 H 3.358316 5.064798 5.006126 3.154313 4.414027 42 H 3.376734 6.943945 5.221677 6.904318 5.947108 43 H 2.129375 6.934616 3.784807 6.532454 4.530394 44 H 2.971876 5.153342 2.541448 3.533672 2.451236 45 H 4.131008 4.682119 3.705319 2.395307 3.255540 46 H 4.353277 7.438464 6.391740 2.553105 3.054028 47 H 4.500958 8.579760 6.691617 3.837546 2.508616 48 H 3.199585 7.595470 5.774733 3.652755 2.478191 36 37 38 39 40 36 H 0.000000 37 H 2.263693 0.000000 38 H 4.686244 2.449370 0.000000 39 H 6.303976 4.943485 4.291451 0.000000 40 H 4.768685 4.285771 4.942300 2.466036 0.000000 41 H 8.176014 8.844892 10.138421 7.348756 5.423004 42 H 10.993691 12.213714 13.901016 11.567007 9.466488 43 H 9.610215 11.098938 13.062584 11.485904 9.182580 44 H 5.522605 6.719321 8.685074 7.983243 5.777309 45 H 4.826438 5.502913 7.206468 6.318585 4.272340 46 H 5.800067 6.802259 8.358619 6.287312 3.970788 47 H 5.429685 6.936716 8.818395 7.499656 5.132960 48 H 6.718209 8.072455 9.857076 7.990534 5.625110 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517424 0.000000 44 H 4.657505 6.246353 4.715470 0.000000 45 H 4.478285 7.181644 6.118510 1.767101 0.000000 46 H 3.371595 6.436963 6.187943 4.651608 4.331817 47 H 4.720295 6.816467 6.074753 4.766775 4.906357 48 H 3.315853 5.104040 4.705325 4.427656 4.776920 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389124 0.0704132 0.0657428 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6408719255 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6010200786 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= 0.000038 -0.000016 0.000015 Rot= 1.000000 0.000001 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 767. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2237 256. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 767. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2725 372. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000134 0.000005655 0.000002197 2 9 0.000002837 0.000004274 0.000002030 3 9 -0.000002768 -0.000002381 -0.000001199 4 8 -0.000000897 -0.000001409 -0.000000615 5 7 0.000004573 -0.000001360 0.000000227 6 7 0.000004609 -0.000003670 -0.000000859 7 7 0.000007498 -0.000003207 -0.000000350 8 7 -0.000001411 0.000001179 0.000000363 9 7 -0.000003574 -0.000007498 -0.000003281 10 6 0.000006167 -0.000004485 -0.000000953 11 6 0.000006382 -0.000000971 0.000000258 12 6 0.000003140 0.000000731 0.000000626 13 6 0.000000109 0.000000775 0.000000446 14 6 -0.000001093 0.000003171 0.000001022 15 6 -0.000004045 0.000003331 0.000000757 16 6 -0.000001005 0.000003319 0.000000977 17 6 -0.000000136 0.000004038 0.000001565 18 6 -0.000001145 0.000001637 0.000000673 19 6 -0.000003297 -0.000005781 -0.000002711 20 6 -0.000001711 -0.000000209 -0.000000339 21 6 -0.000000842 -0.000000035 -0.000000123 22 6 -0.000001430 -0.000001859 -0.000000860 23 6 -0.000002623 -0.000004012 -0.000001833 24 6 -0.000003408 -0.000004212 -0.000002055 25 6 -0.000002939 -0.000002345 -0.000001242 26 6 0.000000135 0.000000816 0.000000376 27 6 -0.000001225 -0.000000865 -0.000000486 28 6 -0.000001352 -0.000000629 -0.000000667 29 6 -0.000000108 0.000000997 0.000000526 30 6 0.000001381 0.000002707 0.000001245 31 6 0.000001477 0.000002681 0.000000971 32 1 0.000006519 -0.000006692 -0.000001729 33 1 0.000006815 0.000000946 0.000001162 34 1 -0.000001354 -0.000001132 -0.000000682 35 1 -0.000000096 0.000004710 0.000001825 36 1 0.000000125 0.000004798 0.000001834 37 1 0.000000166 0.000001539 0.000000615 38 1 -0.000000787 -0.000001706 -0.000000780 39 1 -0.000004411 -0.000005843 -0.000002790 40 1 -0.000003488 -0.000002533 -0.000001438 41 1 -0.000002240 -0.000002274 -0.000001092 42 1 -0.000000165 0.000001046 0.000000420 43 1 0.000002438 0.000004124 0.000001896 44 1 0.000004096 0.000002349 0.000001457 45 1 0.000003107 -0.000000008 0.000000407 46 1 -0.000005001 0.000001760 0.000000059 47 1 -0.000004954 0.000005053 0.000001339 48 1 -0.000004202 0.000003480 0.000000808 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007498 RMS 0.000002783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000229 RMS 0.000000056 Search for a local minimum. Step number 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= 3.09D-11 DEPred=-2.36D-11 R=-1.31D+00 Trust test=-1.31D+00 RLast= 1.61D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00215 0.00233 0.00289 0.00351 0.00688 Eigenvalues --- 0.00845 0.01136 0.01352 0.01687 0.01771 Eigenvalues --- 0.01825 0.01888 0.01957 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02229 0.02239 0.02242 Eigenvalues --- 0.02252 0.02257 0.02273 0.02282 0.02284 Eigenvalues --- 0.02298 0.02313 0.02316 0.02325 0.02544 Eigenvalues --- 0.02584 0.02667 0.03179 0.03830 0.04720 Eigenvalues --- 0.04836 0.04967 0.05382 0.05450 0.05600 Eigenvalues --- 0.05697 0.05940 0.05978 0.06548 0.06922 Eigenvalues --- 0.07560 0.08290 0.08464 0.09614 0.12748 Eigenvalues --- 0.15017 0.15515 0.15794 0.15899 0.15986 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16014 Eigenvalues --- 0.16030 0.16080 0.16166 0.16458 0.17108 Eigenvalues --- 0.19184 0.19498 0.20792 0.22056 0.22258 Eigenvalues --- 0.22810 0.22885 0.23111 0.23636 0.24040 Eigenvalues --- 0.24264 0.24646 0.24947 0.24999 0.25075 Eigenvalues --- 0.25238 0.25712 0.25849 0.26404 0.26476 Eigenvalues --- 0.29497 0.30044 0.30543 0.31355 0.32578 Eigenvalues --- 0.33725 0.34197 0.34838 0.34951 0.34996 Eigenvalues --- 0.35070 0.35134 0.35376 0.35846 0.35950 Eigenvalues --- 0.35987 0.36005 0.36039 0.36084 0.36184 Eigenvalues --- 0.36407 0.36494 0.36624 0.37204 0.38499 Eigenvalues --- 0.39191 0.40330 0.41486 0.42366 0.42914 Eigenvalues --- 0.43218 0.43874 0.46114 0.46329 0.46873 Eigenvalues --- 0.47115 0.47368 0.47629 0.48016 0.48330 Eigenvalues --- 0.48839 0.49460 0.50584 0.52184 0.52743 Eigenvalues --- 0.53456 0.53841 0.54579 0.55798 0.60177 Eigenvalues --- 0.63638 0.67480 1.29079 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-7.54859348D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36322 0.63678 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002813 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 -0.00000 -0.00000 0.00000 -0.00000 3.27146 R2 3.23498 0.00000 0.00000 0.00000 0.00000 3.23498 R3 2.56207 0.00000 0.00000 -0.00000 0.00000 2.56207 R4 2.53989 -0.00000 -0.00000 0.00000 -0.00000 2.53989 R5 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R6 1.83791 -0.00000 0.00000 0.00000 0.00000 1.83791 R7 2.54863 0.00000 0.00000 -0.00000 0.00000 2.54863 R8 2.53712 0.00000 0.00000 -0.00000 0.00000 2.53712 R9 2.72579 -0.00000 -0.00000 -0.00000 -0.00000 2.72579 R10 2.49241 -0.00000 -0.00000 0.00000 -0.00000 2.49241 R11 2.56234 -0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49187 0.00000 -0.00000 0.00000 -0.00000 2.49187 R13 2.45953 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-0.00000 0.00000 -3.14052 D97 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D98 -3.13370 0.00000 0.00000 -0.00000 0.00000 -3.13370 D99 3.14001 -0.00000 -0.00000 -0.00000 -0.00000 3.14001 D100 0.00536 0.00000 0.00000 -0.00000 -0.00000 0.00536 D101 3.13376 -0.00000 -0.00000 0.00000 -0.00000 3.13376 D102 -0.00917 -0.00000 -0.00000 0.00000 -0.00000 -0.00917 D103 -0.00150 -0.00000 0.00000 -0.00000 0.00000 -0.00150 D104 3.13875 -0.00000 0.00000 -0.00000 0.00000 3.13875 D105 0.02865 -0.00000 0.00000 -0.00000 0.00000 0.02865 D106 -3.13394 0.00000 0.00000 -0.00000 0.00000 -3.13394 D107 -3.11940 -0.00000 0.00000 0.00000 0.00000 -3.11940 D108 0.00120 0.00000 -0.00000 0.00000 -0.00000 0.00120 D109 3.14133 -0.00000 0.00000 -0.00000 0.00000 3.14133 D110 -0.00129 -0.00000 -0.00000 0.00000 0.00000 -0.00129 D111 0.00109 0.00000 -0.00000 0.00000 -0.00000 0.00109 D112 -3.14153 0.00000 -0.00000 0.00000 -0.00000 -3.14153 D113 -3.13827 0.00000 -0.00000 0.00000 -0.00000 -3.13827 D114 -0.00100 0.00000 -0.00000 0.00000 -0.00000 -0.00100 D115 0.00435 0.00000 0.00000 -0.00000 0.00000 0.00435 D116 -3.14157 0.00000 -0.00000 -0.00000 -0.00000 -3.14157 D117 -0.00453 0.00000 -0.00000 0.00000 -0.00000 -0.00453 D118 3.13423 0.00000 -0.00000 -0.00000 -0.00000 3.13423 D119 3.14144 0.00000 -0.00000 0.00000 -0.00000 3.14144 D120 -0.00298 0.00000 0.00000 -0.00000 0.00000 -0.00298 D121 3.12265 0.00000 -0.00000 -0.00000 -0.00000 3.12265 D122 0.00187 -0.00000 0.00000 -0.00000 0.00000 0.00187 D123 -0.01617 0.00000 -0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13695 -0.00000 0.00000 0.00000 0.00000 -3.13695 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-3.526275D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902568 8.103145 6.706891 2 9 0 -1.698133 11.030775 3.033322 3 9 0 2.321047 9.169918 -0.074339 4 8 0 1.177343 8.315338 4.492184 5 7 0 1.079676 11.286614 4.980818 6 7 0 2.365398 11.070306 5.325864 7 7 0 2.158764 13.024917 4.211950 8 7 0 -0.480472 7.326289 6.511770 9 7 0 3.576957 4.014969 12.028677 10 6 0 2.968350 12.140018 4.844471 11 6 0 0.977434 12.448237 4.315451 12 6 0 0.046916 10.313778 5.240814 13 6 0 0.063491 9.133606 4.239441 14 6 0 -1.258092 8.319204 4.395838 15 6 0 -1.262408 7.089519 3.487062 16 6 0 -1.427848 7.895333 5.824282 17 6 0 -2.170517 7.374857 8.072258 18 6 0 -0.877186 7.027853 7.795470 19 6 0 2.820680 4.525137 11.313135 20 6 0 0.069112 6.385340 8.712504 21 6 0 -0.209298 6.270909 10.078628 22 6 0 0.686420 5.659994 10.934119 23 6 0 1.889787 5.153212 10.432602 24 6 0 2.181288 5.264723 9.070408 25 6 0 1.275647 5.875379 8.223224 26 6 0 0.192688 9.629688 2.811837 27 6 0 1.221291 9.171730 1.994934 28 6 0 1.317607 9.628086 0.693555 29 6 0 0.423883 10.533475 0.153340 30 6 0 -0.604499 11.000362 0.960164 31 6 0 -0.698083 10.542389 2.259017 32 1 0 4.029017 12.289386 4.960848 33 1 0 0.037749 12.824087 3.946424 34 1 0 0.992101 7.854241 5.328241 35 1 0 -2.085125 8.974993 4.125265 36 1 0 -2.727353 7.232210 8.981980 37 1 0 -1.127442 6.672832 10.482553 38 1 0 0.464598 5.578203 11.988078 39 1 0 3.110547 4.872077 8.684007 40 1 0 1.494798 5.956488 7.169165 41 1 0 1.937707 8.464924 2.381623 42 1 0 0.534346 10.864938 -0.868189 43 1 0 -1.329097 11.713542 0.596350 44 1 0 -0.907554 10.831500 5.209365 45 1 0 0.199100 9.920986 6.243255 46 1 0 -0.411940 6.452174 3.721632 47 1 0 -2.177899 6.517990 3.627580 48 1 0 -1.197587 7.387345 2.442088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849412 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647110 4.215477 4.784506 0.000000 5 N 5.382570 3.402119 5.619255 3.012770 0.000000 6 N 6.201834 4.665790 5.725002 3.113896 1.348677 7 N 7.487700 4.499047 5.767117 4.818906 2.185701 8 N 2.551103 5.225468 7.390826 2.793795 4.523499 9 N 9.328388 12.568394 13.214909 9.002780 10.430031 10 C 7.364280 5.127060 5.782317 4.237923 2.077012 11 C 6.297081 3.288117 5.641181 4.141504 1.342585 12 C 3.966830 2.903843 5.893297 2.414969 1.442428 13 C 3.993453 2.856098 4.868940 1.405029 2.493534 14 C 2.844635 3.066384 5.789338 2.437343 3.822680 15 C 3.752980 3.991145 5.463770 2.909516 5.033117 16 C 1.731180 4.206365 7.104401 2.955996 4.301150 17 C 1.711879 6.243378 9.474357 4.990952 5.951688 18 C 2.538391 6.274982 8.760767 4.097610 5.467048 19 C 8.171609 11.458547 12.308460 7.974431 9.425863 20 C 3.975452 7.546942 9.488609 4.771181 6.242532 21 C 4.688219 8.631877 10.857700 6.108258 7.266802 22 C 6.059643 9.846521 11.669521 6.985011 8.200932 23 C 6.749051 10.107832 11.256808 6.767214 8.246020 24 C 6.283984 9.205634 9.944672 5.592343 7.362165 25 C 4.971890 7.896617 8.988682 4.459116 6.311343 26 C 5.204074 2.363748 3.615427 2.349602 2.869952 27 C 6.352214 3.613493 2.343365 2.640378 3.661733 28 C 7.503034 4.066538 1.344051 4.021512 4.603037 29 C 7.740853 3.611725 2.347415 4.930862 4.929688 30 C 6.833730 2.344130 3.602713 4.781159 4.368529 31 C 5.531117 1.355791 4.055043 3.669335 3.335041 32 H 8.283728 6.172496 6.164524 4.913731 3.115215 33 H 6.209101 2.657632 5.893466 4.682451 2.125889 34 H 4.138970 4.753355 5.717078 0.972583 3.451023 35 H 2.844841 2.359734 6.090076 3.348653 4.011425 36 H 2.442387 7.132666 10.547889 6.047982 6.851346 37 H 4.410498 8.649185 11.383123 6.625284 7.511820 38 H 6.753079 10.704934 12.721978 8.011763 9.059027 39 H 7.106781 9.642780 9.787920 5.758880 7.680125 40 H 4.915146 7.283433 7.967256 3.582063 5.776801 41 H 6.501315 4.497515 2.583741 2.248332 3.931154 42 H 8.764799 4.498138 2.587584 5.970553 5.889489 43 H 7.269765 2.557575 4.499266 5.745220 5.020758 44 H 3.696835 2.323767 6.411104 3.345478 2.051449 45 H 3.624893 3.890347 6.706621 2.569303 2.057693 46 H 4.223826 4.805378 5.409690 2.567285 5.213663 47 H 3.538363 4.576958 6.401363 3.903287 5.931511 48 H 4.648427 3.724874 4.678756 3.271751 5.180286 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850052 6.687981 0.000000 9 N 9.806802 12.012146 7.606828 0.000000 10 C 1.318929 1.355934 6.151929 10.862764 0.000000 11 C 2.201379 1.318640 5.760525 11.720554 2.082932 12 C 2.440272 3.587302 3.289157 9.910160 3.467998 13 C 3.198421 4.419641 2.953940 9.960777 4.224071 14 C 4.643618 5.818286 2.463278 10.008215 5.715129 15 C 5.691119 6.889037 3.133104 10.287444 6.726767 16 C 4.971679 6.463438 1.301527 8.865654 6.189017 17 C 6.463246 8.097396 2.300812 7.744388 7.715784 18 C 5.740621 7.617308 1.376348 6.843749 7.044911 19 C 8.882225 11.095549 6.465073 1.159408 9.992589 20 C 6.220222 8.288885 2.455740 5.377791 7.515556 21 C 7.228557 9.254310 3.729590 4.819511 8.481762 22 C 7.971384 10.079556 4.867787 3.501338 9.180508 23 C 7.830516 10.036563 5.070830 2.586425 9.011435 24 C 6.910883 9.155640 4.228671 3.501590 8.108495 25 C 6.047273 8.245368 2.849240 4.820646 7.316208 26 C 3.621654 4.165735 4.410022 11.310548 4.258832 27 C 4.001084 4.543244 5.167538 11.524641 4.470213 28 C 4.963482 4.962369 6.510221 12.848998 5.124924 29 C 5.550916 5.068472 7.178685 13.908862 5.573329 30 C 5.280580 4.723194 6.658417 13.740170 5.399250 31 C 4.366826 4.258928 5.336343 12.503178 4.762323 32 H 2.094521 2.144691 6.882817 10.891490 1.077437 33 H 3.224369 2.146985 6.088951 12.467933 3.140519 34 H 3.497003 5.416927 1.961617 8.143545 4.744205 35 H 5.063490 5.866856 3.314897 10.914437 6.006018 36 H 7.350801 8.954483 3.340548 7.705668 8.581759 37 H 7.624248 9.511498 4.075868 5.620152 8.857404 38 H 8.840890 10.899170 5.825712 3.483120 10.017850 39 H 7.088752 9.347405 4.861809 3.484106 8.221023 40 H 5.505165 7.690817 2.492031 5.632028 6.768427 41 H 3.954680 4.918588 4.919572 10.749646 4.542484 42 H 6.462292 5.754308 8.247161 14.916726 6.339138 43 H 6.035839 5.192056 7.413524 14.629952 6.057760 44 H 3.283720 3.899771 3.763663 10.633859 4.107066 45 H 2.618280 4.195339 2.695620 8.930961 3.814373 46 H 5.622661 7.074594 2.924662 9.531960 6.711087 47 H 6.652015 7.841443 3.442841 10.486273 7.718283 48 H 5.880070 6.795566 4.132830 11.228173 6.761239 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439164 1.547847 0.000000 14 C 4.696057 2.528905 1.560222 0.000000 15 C 5.866769 3.896899 2.549975 1.529057 0.000000 16 C 5.365714 2.892099 2.503824 1.499645 2.477762 17 C 7.054246 4.644496 4.772261 3.903892 4.682959 18 C 6.703037 4.263512 4.238444 3.656524 4.326035 19 C 10.730361 8.836017 8.881285 8.881459 9.192121 20 C 7.544391 5.242685 5.249884 4.912728 5.438204 21 C 8.531232 6.309903 6.508882 6.131034 6.725170 22 C 9.485341 7.381083 7.567875 7.321314 7.829440 23 C 9.563959 7.548660 7.585125 7.508339 7.869317 24 C 8.698377 6.686875 6.541526 6.558262 6.809015 25 C 7.652586 5.486705 5.287332 5.200095 5.508819 26 C 3.289513 2.527678 1.516853 2.516186 3.004279 27 C 4.022407 3.635818 2.525820 3.555064 3.568026 28 C 4.602944 4.770995 3.793498 4.696200 4.572141 29 C 4.614748 5.106150 4.334252 5.072556 5.081152 30 C 3.982061 4.384029 3.832056 4.406774 4.702419 31 C 3.266273 3.081948 2.546910 3.134034 3.707946 32 H 3.123128 4.454047 5.119059 6.635895 7.563718 33 H 1.077244 2.824390 3.702184 4.709049 5.898024 34 H 4.704334 2.636350 1.919525 2.479704 3.009577 35 H 4.634530 2.753615 2.157487 1.089612 2.153875 36 H 7.918893 5.584706 5.822009 4.936899 5.688633 37 H 8.707408 6.489332 6.815436 6.306798 7.009190 38 H 10.311623 8.253829 8.534820 8.253657 8.805334 39 H 9.001813 7.131165 6.870177 7.025388 7.144790 40 H 7.110144 4.980048 4.552582 4.566418 4.737492 41 H 4.530850 3.894654 2.722372 3.780401 3.654377 42 H 5.438132 6.153152 5.413603 6.115846 6.037410 43 H 4.437519 5.042202 4.676269 5.095359 5.453645 44 H 2.639337 1.086296 2.183238 2.663895 4.134571 45 H 3.272496 1.087351 2.157227 2.846412 4.213052 46 H 6.183507 4.174980 2.772046 2.157853 1.088361 47 H 6.752564 4.686185 3.498521 2.163478 1.088354 48 H 5.818318 4.236232 2.805391 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715939 6.598199 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714136 3.015062 2.496367 3.708435 1.398893 22 C 5.964671 4.392390 3.763910 2.446757 2.417182 23 C 6.305755 5.195478 4.257332 1.427017 2.791368 24 C 5.521170 4.938338 3.753446 2.446555 2.417678 25 C 4.140534 3.761286 2.479084 3.709155 1.398279 26 C 3.835225 6.192014 5.722829 10.258404 6.734904 27 C 4.828150 7.187975 6.530393 10.534598 7.363235 28 C 6.071599 8.466954 7.874993 11.877491 8.739432 29 C 6.522905 8.911624 8.507897 12.899061 9.517992 30 C 5.829130 8.135023 7.910537 12.682445 9.047152 31 C 4.500064 6.781969 6.560210 11.426551 7.714735 32 H 7.059079 8.501040 7.732376 10.104216 8.038254 33 H 5.474206 7.182830 7.017734 11.440529 8.010865 34 H 2.470607 4.214450 3.203805 7.088412 3.803000 35 H 2.117625 4.259869 4.326763 9.774130 5.691204 36 H 3.478433 1.076107 2.207416 6.598727 2.934284 37 H 4.825375 2.718522 2.721963 4.570572 2.155799 38 H 6.851484 5.050291 4.634634 2.667511 3.396655 39 H 6.157527 5.876035 4.619403 2.667716 3.397220 40 H 3.756287 4.032602 2.677011 4.580307 2.144386 41 H 4.848020 7.102752 6.268854 9.801708 6.920721 42 H 7.580100 9.971386 9.579907 13.921388 10.586449 43 H 6.474546 8.684549 8.601583 13.555194 9.809010 44 H 3.044652 4.662576 4.599630 9.535510 5.744058 45 H 2.631685 3.929772 3.455138 7.854397 4.314496 46 H 2.745163 4.782457 4.140533 8.473147 5.014447 47 H 2.699102 4.526526 4.395807 9.382165 5.560855 48 H 3.427872 5.713630 5.374996 10.150575 6.475079 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421629 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015562 9.053933 8.999724 7.885250 6.674634 27 C 8.706748 9.619117 9.369611 8.139327 7.047019 28 C 10.083733 11.000605 10.733169 9.484543 8.413113 29 C 10.820431 11.834058 11.694414 10.505348 9.356622 30 C 10.279606 11.387088 11.407791 10.316697 9.085837 31 C 8.923608 10.050474 10.126589 9.085131 7.826133 32 H 8.965325 9.528996 9.243450 8.345567 7.704779 33 H 8.978257 10.028603 10.214836 9.380510 8.252754 34 H 5.149415 6.027771 5.844304 4.703572 3.518126 35 H 6.802450 8.064190 8.377854 7.511513 6.139679 36 H 2.909869 4.235157 5.267306 5.289006 4.294265 37 H 1.080595 2.125994 3.378670 3.863240 3.393426 38 H 2.140088 1.080150 2.152042 3.399719 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286569 9.087274 8.705630 7.418927 6.424046 42 H 11.894995 12.899962 12.734555 11.526081 10.397067 43 H 10.990441 12.148136 12.253611 11.212481 9.951786 44 H 6.707926 7.877692 8.206721 7.445644 6.197810 45 H 5.310361 6.355921 6.568159 5.796780 4.631000 46 H 6.362808 7.338523 7.212653 6.061706 4.842001 47 H 6.749256 7.894681 8.044688 7.085025 5.784451 48 H 7.780738 8.868360 8.852770 7.736727 6.467183 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390002 2.373276 2.711019 2.385951 1.380404 32 H 5.139032 5.138068 5.713497 6.260379 6.255919 33 H 3.393446 4.306831 4.736413 4.447863 3.557556 34 H 3.181755 3.591552 4.973208 5.854978 5.614919 35 H 2.709641 3.938198 4.876653 4.949766 4.038842 36 H 7.234998 8.256654 9.528898 9.938486 9.113452 37 H 8.326201 9.154273 10.513623 11.135700 10.472673 38 H 10.034534 10.646547 12.028941 12.830332 12.335221 39 H 8.101305 8.173127 9.470036 10.584983 10.536375 40 H 5.845870 6.097972 7.446177 8.444967 8.270394 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140641 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898797 4.197545 5.176107 5.236882 4.263341 45 H 3.443766 4.433339 5.668864 6.124764 5.451778 46 H 3.360045 3.611775 4.716672 5.485283 5.324359 47 H 3.995971 4.611113 5.522659 5.913014 5.448152 48 H 2.664147 3.038905 3.795324 4.214934 3.949904 31 32 33 34 35 31 C 0.000000 32 H 5.718161 0.000000 33 H 2.931712 4.152732 0.000000 34 H 4.416221 5.387796 5.245910 0.000000 35 H 2.804193 7.004722 4.399330 3.488919 0.000000 36 H 7.763598 9.348425 8.016962 5.250815 5.199752 37 H 9.098592 9.414031 9.050778 5.696940 6.828778 38 H 10.984062 10.350219 10.832970 7.057764 8.936616 39 H 9.377558 8.349968 9.753012 4.964099 8.038100 40 H 7.067445 7.169695 7.724828 2.691314 5.585029 41 H 3.358316 5.064829 5.006071 3.154309 4.414028 42 H 3.376734 6.944022 5.221625 6.904316 5.947109 43 H 2.129375 6.934682 3.784782 6.532454 4.530394 44 H 2.971872 5.153341 2.541460 3.533680 2.451238 45 H 4.131009 4.682110 3.705329 2.395316 3.255529 46 H 4.353273 7.438467 6.391715 2.553099 3.054028 47 H 4.500956 8.579768 6.691607 3.837540 2.508617 48 H 3.199581 7.595494 5.774706 3.652753 2.478191 36 37 38 39 40 36 H 0.000000 37 H 2.263700 0.000000 38 H 4.686248 2.449370 0.000000 39 H 6.303975 4.943485 4.291451 0.000000 40 H 4.768681 4.285771 4.942301 2.466037 0.000000 41 H 8.176006 8.844875 10.138402 7.348751 5.423005 42 H 10.993689 12.213707 13.901008 11.567006 9.466488 43 H 9.610215 11.098938 13.062588 11.485916 9.182590 44 H 5.522606 6.719329 8.685096 7.983295 5.777357 45 H 4.826412 5.502896 7.206472 6.318645 4.272399 46 H 5.800074 6.802256 8.358605 6.287272 3.970748 47 H 5.429696 6.936720 8.818385 7.499610 5.132915 48 H 6.718216 8.072454 9.857067 7.990503 5.625081 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517424 0.000000 44 H 4.657502 6.246347 4.715465 0.000000 45 H 4.478290 7.181648 6.118511 1.767101 0.000000 46 H 3.371591 6.436955 6.187937 4.651611 4.331814 47 H 4.720294 6.816463 6.074749 4.766780 4.906349 48 H 3.315856 5.104035 4.705318 4.427657 4.776917 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389121 0.0704132 0.0657429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6405405725 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6006887325 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= -0.000019 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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1665. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1363 31. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1665. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 932 663. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000124 0.000005636 0.000002195 2 9 0.000002872 0.000004274 0.000002004 3 9 -0.000002749 -0.000002381 -0.000001232 4 8 -0.000001012 -0.000001322 -0.000000655 5 7 0.000004824 -0.000001139 0.000000060 6 7 0.000004668 -0.000003758 -0.000000856 7 7 0.000007222 -0.000003064 -0.000000257 8 7 -0.000001428 0.000001248 0.000000310 9 7 -0.000003631 -0.000007422 -0.000003304 10 6 0.000006169 -0.000004761 -0.000001012 11 6 0.000006374 -0.000000853 0.000000382 12 6 0.000003116 0.000000571 0.000000625 13 6 0.000000204 0.000000673 0.000000340 14 6 -0.000001124 0.000003183 0.000001076 15 6 -0.000004029 0.000003372 0.000000792 16 6 -0.000000923 0.000003189 0.000001081 17 6 -0.000000282 0.000004009 0.000001505 18 6 -0.000001098 0.000001698 0.000000546 19 6 -0.000003186 -0.000005888 -0.000002639 20 6 -0.000001627 -0.000000261 -0.000000274 21 6 -0.000000887 -0.000000034 -0.000000126 22 6 -0.000001431 -0.000001870 -0.000000885 23 6 -0.000002643 -0.000003983 -0.000001897 24 6 -0.000003405 -0.000004198 -0.000002043 25 6 -0.000002907 -0.000002347 -0.000001255 26 6 0.000000230 0.000000813 0.000000351 27 6 -0.000001232 -0.000000853 -0.000000512 28 6 -0.000001302 -0.000000752 -0.000000440 29 6 -0.000000063 0.000001031 0.000000403 30 6 0.000001360 0.000002764 0.000001183 31 6 0.000001365 0.000002691 0.000001175 32 1 0.000006562 -0.000006667 -0.000001757 33 1 0.000006845 0.000000893 0.000001200 34 1 -0.000001338 -0.000001184 -0.000000600 35 1 -0.000000113 0.000004738 0.000001806 36 1 0.000000119 0.000004817 0.000001855 37 1 0.000000160 0.000001528 0.000000610 38 1 -0.000000795 -0.000001717 -0.000000747 39 1 -0.000004422 -0.000005813 -0.000002777 40 1 -0.000003495 -0.000002510 -0.000001411 41 1 -0.000002290 -0.000002241 -0.000001146 42 1 -0.000000173 0.000001066 0.000000386 43 1 0.000002429 0.000004141 0.000001898 44 1 0.000004018 0.000002350 0.000001399 45 1 0.000003109 0.000000053 0.000000441 46 1 -0.000005007 0.000001754 0.000000063 47 1 -0.000004966 0.000005028 0.000001325 48 1 -0.000004213 0.000003495 0.000000816 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007422 RMS 0.000002781 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 0.000000023 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= -7.23D-11 DEPred=-3.53D-11 R= 2.05D+00 Trust test= 2.05D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 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 0.00238 0.00306 0.00354 0.00694 Eigenvalues --- 0.00845 0.01140 0.01360 0.01688 0.01776 Eigenvalues --- 0.01829 0.01894 0.01957 0.02112 0.02124 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02241 Eigenvalues --- 0.02252 0.02257 0.02273 0.02282 0.02285 Eigenvalues --- 0.02298 0.02313 0.02316 0.02325 0.02554 Eigenvalues --- 0.02584 0.02671 0.03177 0.03853 0.04723 Eigenvalues --- 0.04837 0.04976 0.05389 0.05456 0.05599 Eigenvalues --- 0.05697 0.05961 0.05993 0.06551 0.07013 Eigenvalues --- 0.07569 0.08324 0.08497 0.09616 0.12759 Eigenvalues --- 0.14999 0.15573 0.15811 0.15900 0.15986 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16017 Eigenvalues --- 0.16030 0.16082 0.16167 0.16476 0.17100 Eigenvalues --- 0.19207 0.19490 0.20798 0.22057 0.22280 Eigenvalues --- 0.22844 0.22913 0.23125 0.23640 0.24044 Eigenvalues --- 0.24270 0.24667 0.24950 0.25002 0.25091 Eigenvalues --- 0.25239 0.25706 0.25862 0.26470 0.26485 Eigenvalues --- 0.29552 0.30042 0.30564 0.31387 0.32595 Eigenvalues --- 0.33721 0.34159 0.34850 0.34958 0.34999 Eigenvalues --- 0.35077 0.35143 0.35380 0.35848 0.35950 Eigenvalues --- 0.35988 0.36002 0.36039 0.36087 0.36184 Eigenvalues --- 0.36409 0.36494 0.36626 0.37205 0.38509 Eigenvalues --- 0.39190 0.40264 0.41524 0.42362 0.42921 Eigenvalues --- 0.43259 0.43880 0.46117 0.46329 0.46892 Eigenvalues --- 0.47149 0.47371 0.47633 0.48016 0.48329 Eigenvalues --- 0.48839 0.49467 0.50592 0.52221 0.52819 Eigenvalues --- 0.53517 0.53846 0.54568 0.55816 0.60191 Eigenvalues --- 0.63695 0.67436 1.29134 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-7.46752018D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.77837 0.22163 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000705 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 -0.00000 0.00000 -0.00000 -0.00000 3.27146 R2 3.23498 -0.00000 -0.00000 -0.00000 -0.00000 3.23498 R3 2.56207 0.00000 -0.00000 0.00000 0.00000 2.56207 R4 2.53989 -0.00000 0.00000 -0.00000 -0.00000 2.53989 R5 2.65512 0.00000 -0.00000 0.00000 0.00000 2.65512 R6 1.83791 0.00000 -0.00000 0.00000 0.00000 1.83791 R7 2.54863 0.00000 -0.00000 0.00000 0.00000 2.54863 R8 2.53712 0.00000 -0.00000 0.00000 0.00000 2.53712 R9 2.72579 0.00000 0.00000 0.00000 0.00000 2.72579 R10 2.49241 -0.00000 0.00000 -0.00000 -0.00000 2.49241 R11 2.56234 0.00000 -0.00000 0.00000 0.00000 2.56234 R12 2.49187 -0.00000 0.00000 -0.00000 -0.00000 2.49187 R13 2.45953 0.00000 -0.00000 0.00000 0.00000 2.45953 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19096 -0.00000 -0.00000 0.00000 0.00000 2.19096 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03570 -0.00000 -0.00000 -0.00000 -0.00000 2.03570 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05480 0.00000 -0.00000 0.00000 0.00000 2.05480 R21 2.94839 -0.00000 -0.00000 -0.00000 -0.00000 2.94839 R22 2.86644 0.00000 -0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05907 0.00000 0.00000 -0.00000 0.00000 2.05907 R26 2.05670 0.00000 -0.00000 0.00000 0.00000 2.05670 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58397 0.00000 0.00000 -0.00000 0.00000 2.58397 R30 2.03355 -0.00000 -0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69667 0.00000 0.00000 0.00000 0.00000 2.69667 R33 2.64352 -0.00000 0.00000 0.00000 0.00000 2.64352 R34 2.64236 0.00000 -0.00000 0.00000 0.00000 2.64236 R35 2.60987 -0.00000 -0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R37 2.64321 0.00000 -0.00000 0.00000 0.00000 2.64321 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64087 0.00000 -0.00000 -0.00000 -0.00000 2.64087 R40 2.61221 0.00000 0.00000 0.00000 0.00000 2.61221 R41 2.04143 -0.00000 -0.00000 0.00000 -0.00000 2.04143 R42 2.04024 0.00000 -0.00000 0.00000 0.00000 2.04024 R43 2.62874 0.00000 -0.00000 0.00000 0.00000 2.62874 R44 2.62672 0.00000 -0.00000 0.00000 0.00000 2.62672 R45 2.61242 -0.00000 -0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 -0.00000 0.00000 0.00000 2.03736 R47 2.61186 0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 -0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 0.00000 -0.00000 0.00000 0.00000 1.56208 A2 1.85433 -0.00000 -0.00000 -0.00000 -0.00000 1.85433 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12737 -0.00000 0.00000 -0.00000 -0.00000 2.12737 A5 2.23743 -0.00000 -0.00000 -0.00000 -0.00000 2.23743 A6 1.78478 -0.00000 -0.00000 -0.00000 -0.00000 1.78478 A7 1.78531 0.00000 -0.00000 0.00000 0.00000 1.78531 A8 1.95806 -0.00000 -0.00000 0.00000 0.00000 1.95806 A9 2.01154 0.00000 0.00000 0.00000 0.00000 2.01154 A10 2.12122 -0.00000 0.00000 -0.00000 -0.00000 2.12122 A11 2.15040 -0.00000 -0.00000 0.00000 0.00000 2.15040 A12 1.92736 -0.00000 -0.00000 -0.00000 -0.00000 1.92736 A13 2.13894 0.00000 0.00000 0.00000 0.00000 2.13894 A14 2.21680 0.00000 -0.00000 -0.00000 -0.00000 2.21680 A15 1.97138 -0.00000 0.00000 -0.00000 -0.00000 1.97138 A16 1.87805 -0.00000 -0.00000 0.00000 -0.00000 1.87805 A17 1.88557 0.00000 0.00000 0.00000 0.00000 1.88557 A18 1.93271 0.00000 -0.00000 0.00000 -0.00000 1.93271 A19 1.89600 -0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89846 -0.00000 -0.00000 -0.00000 -0.00000 1.89845 A21 1.91363 -0.00000 0.00000 -0.00000 0.00000 1.91363 A22 1.92781 0.00000 -0.00000 0.00000 -0.00000 1.92781 A23 1.86737 -0.00000 0.00000 -0.00000 0.00000 1.86737 A24 1.90082 0.00000 0.00000 0.00000 0.00000 1.90082 A25 1.93953 0.00000 -0.00000 0.00000 -0.00000 1.93953 A26 1.91474 -0.00000 0.00000 -0.00000 0.00000 1.91474 A27 1.94185 -0.00000 -0.00000 -0.00000 -0.00000 1.94185 A28 1.91654 0.00000 0.00000 -0.00000 0.00000 1.91654 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91611 0.00000 -0.00000 0.00000 -0.00000 1.91611 A31 1.91165 0.00000 -0.00000 0.00000 -0.00000 1.91165 A32 1.89729 -0.00000 -0.00000 0.00000 -0.00000 1.89729 A33 1.91840 -0.00000 0.00000 -0.00000 -0.00000 1.91840 A34 1.92619 -0.00000 0.00000 -0.00000 -0.00000 1.92619 A35 1.92875 -0.00000 -0.00000 0.00000 -0.00000 1.92875 A36 1.89860 0.00000 0.00000 0.00000 0.00000 1.89860 A37 1.89715 0.00000 0.00000 0.00000 0.00000 1.89715 A38 1.89412 0.00000 -0.00000 0.00000 0.00000 1.89412 A39 1.98586 -0.00000 0.00000 -0.00000 -0.00000 1.98586 A40 2.15092 -0.00000 -0.00000 0.00000 -0.00000 2.15092 A41 2.14637 0.00000 0.00000 -0.00000 0.00000 2.14637 A42 1.92942 0.00000 0.00000 0.00000 0.00000 1.92942 A43 2.10526 -0.00000 -0.00000 -0.00000 -0.00000 2.10526 A44 2.24839 0.00000 0.00000 0.00000 0.00000 2.24839 A45 1.98930 -0.00000 -0.00000 -0.00000 -0.00000 1.98930 A46 2.08563 0.00000 0.00000 -0.00000 0.00000 2.08563 A47 2.20822 -0.00000 -0.00000 0.00000 0.00000 2.20822 A48 2.11560 -0.00000 -0.00000 0.00000 -0.00000 2.11560 A49 2.09200 0.00000 0.00000 -0.00000 0.00000 2.09200 A50 2.07558 0.00000 -0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 -0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09869 0.00000 0.00000 0.00000 0.00000 2.09869 A53 2.07607 -0.00000 -0.00000 -0.00000 -0.00000 2.07607 A54 2.08995 -0.00000 0.00000 0.00000 0.00000 2.08995 A55 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0.00000 0.00000 2.07459 A74 2.14020 0.00000 0.00000 -0.00000 0.00000 2.14020 A75 2.06263 0.00000 -0.00000 0.00000 0.00000 2.06263 A76 2.09992 -0.00000 0.00000 -0.00000 -0.00000 2.09992 A77 2.12063 -0.00000 -0.00000 -0.00000 -0.00000 2.12063 A78 2.07782 -0.00000 0.00000 -0.00000 -0.00000 2.07782 A79 2.12174 0.00000 -0.00000 -0.00000 -0.00000 2.12174 A80 2.08362 0.00000 -0.00000 0.00000 0.00000 2.08362 A81 2.07383 0.00000 -0.00000 -0.00000 -0.00000 2.07383 A82 2.05767 0.00000 0.00000 0.00000 0.00000 2.05767 A83 2.15150 -0.00000 -0.00000 -0.00000 -0.00000 2.15150 A84 3.14146 -0.00000 -0.00000 0.00000 -0.00000 3.14146 A85 3.14147 -0.00000 -0.00000 0.00000 -0.00000 3.14147 D1 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D2 3.13292 -0.00000 -0.00000 -0.00000 -0.00000 3.13292 D3 0.00533 0.00000 0.00000 -0.00000 0.00000 0.00533 D4 -3.12095 -0.00000 -0.00000 0.00000 -0.00000 -3.12095 D5 1.24345 0.00000 -0.00000 0.00000 -0.00000 1.24345 D6 -0.85139 -0.00000 -0.00000 0.00000 -0.00000 -0.85140 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-3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D117 -0.00453 -0.00000 0.00000 -0.00000 0.00000 -0.00453 D118 3.13423 0.00000 0.00000 0.00000 0.00000 3.13423 D119 3.14144 -0.00000 0.00000 -0.00000 0.00000 3.14144 D120 -0.00298 -0.00000 -0.00000 0.00000 0.00000 -0.00298 D121 3.12265 0.00000 0.00000 0.00000 0.00000 3.12265 D122 0.00187 0.00000 -0.00000 0.00000 0.00000 0.00187 D123 -0.01617 0.00000 0.00000 0.00000 0.00000 -0.01617 D124 -3.13695 0.00000 -0.00000 0.00000 -0.00000 -3.13695 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 0.000007 0.000004 NO Predicted change in Energy=-2.794206D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902570 8.103140 6.706889 2 9 0 -1.698130 11.030778 3.033326 3 9 0 2.321044 9.169916 -0.074342 4 8 0 1.177343 8.315333 4.492182 5 7 0 1.079679 11.286612 4.980816 6 7 0 2.365404 11.070301 5.325852 7 7 0 2.158763 13.024917 4.211949 8 7 0 -0.480472 7.326290 6.511771 9 7 0 3.576957 4.014976 12.028682 10 6 0 2.968353 12.140014 4.844459 11 6 0 0.977434 12.448238 4.315455 12 6 0 0.046921 10.313776 5.240815 13 6 0 0.063492 9.133604 4.239441 14 6 0 -1.258092 8.319204 4.395839 15 6 0 -1.262411 7.089521 3.487061 16 6 0 -1.427848 7.895333 5.824282 17 6 0 -2.170519 7.374852 8.072257 18 6 0 -0.877187 7.027851 7.795470 19 6 0 2.820680 4.525143 11.313139 20 6 0 0.069111 6.385339 8.712505 21 6 0 -0.209304 6.270901 10.078627 22 6 0 0.686414 5.659987 10.934119 23 6 0 1.889787 5.153215 10.432604 24 6 0 2.181293 5.264734 9.070413 25 6 0 1.275651 5.875388 8.223227 26 6 0 0.192689 9.629688 2.811837 27 6 0 1.221290 9.171728 1.994932 28 6 0 1.317605 9.628086 0.693554 29 6 0 0.423883 10.533478 0.153341 30 6 0 -0.604497 11.000365 0.960166 31 6 0 -0.698081 10.542391 2.259019 32 1 0 4.029021 12.289381 4.960829 33 1 0 0.037746 12.824090 3.946437 34 1 0 0.992101 7.854237 5.328240 35 1 0 -2.085125 8.974995 4.125267 36 1 0 -2.727356 7.232203 8.981977 37 1 0 -1.127453 6.672816 10.482550 38 1 0 0.464589 5.578190 11.988077 39 1 0 3.110556 4.872096 8.684013 40 1 0 1.494806 5.956503 7.169170 41 1 0 1.937705 8.464920 2.381620 42 1 0 0.534346 10.864941 -0.868187 43 1 0 -1.329094 11.713547 0.596354 44 1 0 -0.907549 10.831498 5.209370 45 1 0 0.199107 9.920983 6.243256 46 1 0 -0.411944 6.452173 3.721630 47 1 0 -2.177903 6.517993 3.627580 48 1 0 -1.197591 7.387347 2.442088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849413 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647111 4.215477 4.784506 0.000000 5 N 5.382576 3.402116 5.619253 3.012772 0.000000 6 N 6.201843 4.665784 5.724991 3.113895 1.348677 7 N 7.487704 4.499040 5.767118 4.818911 2.185701 8 N 2.551103 5.225466 7.390827 2.793796 4.523498 9 N 9.328389 12.568391 13.214912 9.002780 10.430028 10 C 7.364288 5.127052 5.782308 4.237924 2.077012 11 C 6.297083 3.288113 5.641187 4.141509 1.342585 12 C 3.966835 2.903843 5.893297 2.414970 1.442428 13 C 3.993455 2.856098 4.868940 1.405029 2.493534 14 C 2.844635 3.066384 5.789338 2.437343 3.822680 15 C 3.752977 3.991145 5.463770 2.909516 5.033117 16 C 1.731180 4.206365 7.104401 2.955996 4.301151 17 C 1.711879 6.243379 9.474358 4.990954 5.951694 18 C 2.538391 6.274981 8.760768 4.097611 5.467051 19 C 8.171609 11.458544 12.308463 7.974431 9.425861 20 C 3.975452 7.546941 9.488611 4.771182 6.242533 21 C 4.688219 8.631877 10.857704 6.108262 7.266809 22 C 6.059643 9.846521 11.669525 6.985015 8.200937 23 C 6.749051 10.107829 11.256811 6.767214 8.246019 24 C 6.283984 9.205629 9.944673 5.592340 7.362158 25 C 4.971890 7.896613 8.988682 4.459113 6.311337 26 C 5.204076 2.363748 3.615427 2.349602 2.869951 27 C 6.352215 3.613493 2.343365 2.640378 3.661733 28 C 7.503035 4.066538 1.344051 4.021513 4.603035 29 C 7.740854 3.611725 2.347415 4.930862 4.929685 30 C 6.833731 2.344130 3.602713 4.781159 4.368525 31 C 5.531118 1.355791 4.055043 3.669335 3.335038 32 H 8.283737 6.172488 6.164510 4.913731 3.115215 33 H 6.209100 2.657631 5.893479 4.682458 2.125890 34 H 4.138972 4.753355 5.717078 0.972583 3.451024 35 H 2.844842 2.359734 6.090076 3.348652 4.011424 36 H 2.442387 7.132667 10.547890 6.047984 6.851353 37 H 4.410497 8.649188 11.383128 6.625290 7.511832 38 H 6.753079 10.704935 12.721984 8.011767 9.059035 39 H 7.106782 9.642774 9.787919 5.758875 7.680113 40 H 4.915147 7.283427 7.967255 3.582056 5.776788 41 H 6.501315 4.497515 2.583741 2.248332 3.931155 42 H 8.764800 4.498138 2.587584 5.970553 5.889485 43 H 7.269767 2.557575 4.499266 5.745220 5.020754 44 H 3.696838 2.323768 6.411106 3.345478 2.051449 45 H 3.624901 3.890347 6.706620 2.569302 2.057694 46 H 4.223824 4.805378 5.409690 2.567284 5.213663 47 H 3.538358 4.576959 6.401363 3.903286 5.931510 48 H 4.648424 3.724874 4.678756 3.271750 5.180286 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850055 6.687981 0.000000 9 N 9.806804 12.012145 7.606829 0.000000 10 C 1.318929 1.355934 6.151931 10.862767 0.000000 11 C 2.201379 1.318640 5.760524 11.720550 2.082932 12 C 2.440272 3.587302 3.289155 9.910155 3.467998 13 C 3.198418 4.419642 2.953940 9.960776 4.224069 14 C 4.643617 5.818286 2.463278 10.008215 5.715128 15 C 5.691117 6.889037 3.133106 10.287448 6.726766 16 C 4.971682 6.463438 1.301527 8.865654 6.189019 17 C 6.463257 8.097401 2.300812 7.744388 7.715793 18 C 5.740628 7.617311 1.376348 6.843749 7.044917 19 C 8.882228 11.095549 6.465073 1.159408 9.992592 20 C 6.220229 8.288887 2.455740 5.377791 7.515562 21 C 7.228571 9.254318 3.729590 4.819511 8.481776 22 C 7.971397 10.079563 4.867787 3.501338 9.180521 23 C 7.830520 10.036563 5.070830 2.586425 9.011440 24 C 6.910879 9.155634 4.228671 3.501590 8.108492 25 C 6.047269 8.245363 2.849240 4.820646 7.316205 26 C 3.621647 4.165734 4.410022 11.310547 4.258826 27 C 4.001075 4.543246 5.167539 11.524643 4.470207 28 C 4.963471 4.962369 6.510221 12.849000 5.124915 29 C 5.550905 5.068468 7.178686 13.908862 5.573317 30 C 5.280569 4.723188 6.658417 13.740169 5.399239 31 C 4.366817 4.258924 5.336343 12.503176 4.762314 32 H 2.094521 2.144691 6.882820 10.891496 1.077437 33 H 3.224369 2.146985 6.088948 12.467927 3.140519 34 H 3.497004 5.416931 1.961618 8.143545 4.744207 35 H 5.063489 5.866853 3.314896 10.914437 6.006015 36 H 7.350813 8.954489 3.340548 7.705669 8.581770 37 H 7.624268 9.511512 4.075869 5.620152 8.857424 38 H 8.840907 10.899181 5.825713 3.483120 10.017867 39 H 7.088741 9.347394 4.861809 3.484106 8.221012 40 H 5.505152 7.690805 2.492030 5.632028 6.768415 41 H 3.954673 4.918592 4.919573 10.749649 4.542481 42 H 6.462280 5.754303 8.247162 14.916727 6.339126 43 H 6.035829 5.192048 7.413524 14.629950 6.057748 44 H 3.283720 3.899770 3.763659 10.633851 4.107066 45 H 2.618283 4.195339 2.695618 8.930954 3.814375 46 H 5.622659 7.074596 2.924665 9.531966 6.711087 47 H 6.652013 7.841443 3.442844 10.486278 7.718282 48 H 5.880066 6.795566 4.132832 11.228178 6.761236 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439166 1.547847 0.000000 14 C 4.696057 2.528905 1.560222 0.000000 15 C 5.866770 3.896899 2.549975 1.529057 0.000000 16 C 5.365713 2.892100 2.503824 1.499645 2.477762 17 C 7.054248 4.644499 4.772263 3.903892 4.682958 18 C 6.703038 4.263512 4.238445 3.656525 4.326036 19 C 10.730357 8.836013 8.881283 8.881460 9.192125 20 C 7.544391 5.242683 5.249884 4.912729 5.438206 21 C 8.531236 6.309906 6.508885 6.131035 6.725170 22 C 9.485344 7.381084 7.567876 7.321315 7.829442 23 C 9.563956 7.548656 7.585125 7.508340 7.869320 24 C 8.698369 6.686866 6.541523 6.558262 6.809020 25 C 7.652579 5.486696 5.287329 5.200095 5.508824 26 C 3.289516 2.527678 1.516853 2.516186 3.004279 27 C 4.022413 3.635817 2.525820 3.555064 3.568026 28 C 4.602949 4.770995 3.793498 4.696200 4.572142 29 C 4.614750 5.106149 4.334252 5.072557 5.081153 30 C 3.982060 4.384029 3.832056 4.406774 4.702420 31 C 3.266272 3.081948 2.546910 3.134034 3.707947 32 H 3.123128 4.454047 5.119057 6.635893 7.563716 33 H 1.077243 2.824390 3.702189 4.709051 5.898027 34 H 4.704337 2.636349 1.919525 2.479704 3.009577 35 H 4.634528 2.753616 2.157486 1.089612 2.153875 36 H 7.918896 5.584711 5.822011 4.936899 5.688631 37 H 8.707417 6.489340 6.815441 6.306800 7.009189 38 H 10.311629 8.253833 8.534823 8.253658 8.805335 39 H 9.001802 7.131153 6.870172 7.025388 7.144797 40 H 7.110132 4.980035 4.552575 4.566418 4.737499 41 H 4.530857 3.894654 2.722372 3.780400 3.654376 42 H 5.438134 6.153152 5.413603 6.115846 6.037410 43 H 4.437516 5.042202 4.676269 5.095360 5.453646 44 H 2.639335 1.086296 2.183238 2.663895 4.134570 45 H 3.272495 1.087351 2.157227 2.846414 4.213053 46 H 6.183509 4.174979 2.772046 2.157853 1.088361 47 H 6.752564 4.686186 3.498521 2.163478 1.088354 48 H 5.818320 4.236232 2.805391 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715940 6.598199 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714136 3.015061 2.496367 3.708435 1.398893 22 C 5.964672 4.392389 3.763910 2.446757 2.417182 23 C 6.305755 5.195478 4.257333 1.427017 2.791368 24 C 5.521170 4.938338 3.753447 2.446555 2.417678 25 C 4.140534 3.761286 2.479084 3.709155 1.398279 26 C 3.835225 6.192015 5.722830 10.258404 6.734905 27 C 4.828150 7.187976 6.530394 10.534599 7.363237 28 C 6.071599 8.466955 7.874994 11.877493 8.739434 29 C 6.522905 8.911625 8.507898 12.899062 9.517993 30 C 5.829130 8.135023 7.910537 12.682444 9.047152 31 C 4.500064 6.781970 6.560210 11.426550 7.714735 32 H 7.059082 8.501052 7.732384 10.104223 8.038263 33 H 5.474205 7.182829 7.017731 11.440523 8.010861 34 H 2.470607 4.214452 3.203806 7.088412 3.803001 35 H 2.117625 4.259869 4.326763 9.774130 5.691204 36 H 3.478433 1.076107 2.207416 6.598727 2.934284 37 H 4.825375 2.718521 2.721964 4.570572 2.155799 38 H 6.851484 5.050291 4.634634 2.667511 3.396655 39 H 6.157527 5.876035 4.619403 2.667716 3.397220 40 H 3.756287 4.032603 2.677011 4.580307 2.144386 41 H 4.848020 7.102753 6.268856 9.801710 6.920723 42 H 7.580100 9.971387 9.579908 13.921389 10.586450 43 H 6.474546 8.684549 8.601583 13.555193 9.809010 44 H 3.044650 4.662576 4.599627 9.535503 5.744053 45 H 2.631687 3.929778 3.455140 7.854391 4.314494 46 H 2.745163 4.782455 4.140535 8.473153 5.014450 47 H 2.699101 4.526523 4.395807 9.382169 5.560856 48 H 3.427872 5.713628 5.374997 10.150579 6.475081 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421629 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015565 9.053935 8.999724 7.885248 6.674632 27 C 8.706751 9.619120 9.369613 8.139326 7.047018 28 C 10.083736 11.000608 10.733171 9.484543 8.413113 29 C 10.820434 11.834061 11.694415 10.505347 9.356621 30 C 10.279608 11.387090 11.407791 10.316695 9.085835 31 C 8.923609 10.050475 10.126588 9.085128 7.826130 32 H 8.965343 9.529013 9.243458 8.345565 7.704777 33 H 8.978256 10.028601 10.214830 9.380501 8.252745 34 H 5.149418 6.027774 5.844305 4.703569 3.518124 35 H 6.802450 8.064191 8.377854 7.511513 6.139679 36 H 2.909868 4.235157 5.267307 5.289007 4.294266 37 H 1.080595 2.125993 3.378670 3.863240 3.393426 38 H 2.140088 1.080150 2.152042 3.399719 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286573 9.087278 8.705632 7.418927 6.424046 42 H 11.894997 12.899965 12.734556 11.526080 10.397066 43 H 10.990443 12.148137 12.253610 11.212479 9.951783 44 H 6.707926 7.877690 8.206715 7.445634 6.197800 45 H 5.310365 6.355922 6.568154 5.796769 4.630990 46 H 6.362809 7.338525 7.212658 6.061713 4.842008 47 H 6.749255 7.894681 8.044692 7.085032 5.784458 48 H 7.780739 8.868362 8.852773 7.736733 6.467187 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390003 2.373277 2.711019 2.385951 1.380404 32 H 5.139025 5.138059 5.713484 6.260363 6.255905 33 H 3.393454 4.306842 4.736425 4.447874 3.557564 34 H 3.181755 3.591552 4.973208 5.854979 5.614919 35 H 2.709641 3.938198 4.876653 4.949765 4.038842 36 H 7.234999 8.256655 9.528899 9.938487 9.113453 37 H 8.326206 9.154278 10.513628 11.135704 10.472677 38 H 10.034537 10.646551 12.028946 12.830335 12.335224 39 H 8.101301 8.173124 9.470034 10.584980 10.536371 40 H 5.845865 6.097968 7.446175 8.444964 8.270389 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140641 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898799 4.197547 5.176109 5.236884 4.263342 45 H 3.443766 4.433338 5.668863 6.124763 5.451777 46 H 3.360045 3.611775 4.716673 5.485283 5.324360 47 H 3.995972 4.611113 5.522659 5.913015 5.448153 48 H 2.664148 3.038905 3.795325 4.214935 3.949905 31 32 33 34 35 31 C 0.000000 32 H 5.718151 0.000000 33 H 2.931718 4.152732 0.000000 34 H 4.416221 5.387799 5.245914 0.000000 35 H 2.804193 7.004720 4.399329 3.488919 0.000000 36 H 7.763599 9.348439 8.016961 5.250817 5.199752 37 H 9.098596 9.414055 9.050782 5.696945 6.828779 38 H 10.984064 10.350241 10.832970 7.057768 8.936616 39 H 9.377554 8.349958 9.753000 4.964094 8.038100 40 H 7.067440 7.169684 7.724817 2.691306 5.585028 41 H 3.358316 5.064823 5.006083 3.154310 4.414027 42 H 3.376734 6.944005 5.221636 6.904316 5.947109 43 H 2.129375 6.934668 3.784786 6.532454 4.530395 44 H 2.971873 5.153341 2.541457 3.533679 2.451238 45 H 4.131009 4.682112 3.705327 2.395314 3.255531 46 H 4.353273 7.438466 6.391720 2.553100 3.054028 47 H 4.500957 8.579766 6.691609 3.837541 2.508617 48 H 3.199582 7.595489 5.774712 3.652753 2.478191 36 37 38 39 40 36 H 0.000000 37 H 2.263698 0.000000 38 H 4.686247 2.449370 0.000000 39 H 6.303976 4.943485 4.291451 0.000000 40 H 4.768683 4.285771 4.942301 2.466037 0.000000 41 H 8.176008 8.844880 10.138407 7.348750 5.423002 42 H 10.993690 12.213711 13.901012 11.567004 9.466486 43 H 9.610216 11.098942 13.062590 11.485912 9.182585 44 H 5.522607 6.719333 8.685096 7.983282 5.777344 45 H 4.826419 5.502906 7.206476 6.318630 4.272383 46 H 5.800072 6.802256 8.358607 6.287280 3.970757 47 H 5.429692 6.936716 8.818384 7.499619 5.132925 48 H 6.718214 8.072454 9.857068 7.990509 5.625088 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657503 6.246349 4.715466 0.000000 45 H 4.478289 7.181647 6.118511 1.767101 0.000000 46 H 3.371591 6.436956 6.187937 4.651611 4.331815 47 H 4.720294 6.816464 6.074751 4.766779 4.906350 48 H 3.315855 5.104036 4.705320 4.427657 4.776918 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389122 0.0704132 0.0657428 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6405506126 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6006987708 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= 0.000000 -0.000003 0.000003 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1665. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2380 611. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1665. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3188 385. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 A.U. after 3 cycles NFock= 3 Conv=0.62D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000104 0.000005662 0.000002197 2 9 0.000002893 0.000004270 0.000001997 3 9 -0.000002714 -0.000002391 -0.000001259 4 8 -0.000001069 -0.000001329 -0.000000623 5 7 0.000004682 -0.000001286 0.000000116 6 7 0.000004530 -0.000003655 -0.000000824 7 7 0.000007381 -0.000003037 -0.000000280 8 7 -0.000001453 0.000001253 0.000000306 9 7 -0.000003663 -0.000007410 -0.000003339 10 6 0.000006207 -0.000004687 -0.000001062 11 6 0.000006431 -0.000000972 0.000000427 12 6 0.000003155 0.000000589 0.000000611 13 6 0.000000230 0.000000792 0.000000303 14 6 -0.000001110 0.000003166 0.000001079 15 6 -0.000004027 0.000003370 0.000000804 16 6 -0.000000901 0.000003123 0.000001098 17 6 -0.000000246 0.000004009 0.000001507 18 6 -0.000001093 0.000001678 0.000000522 19 6 -0.000003054 -0.000005977 -0.000002512 20 6 -0.000001626 -0.000000241 -0.000000290 21 6 -0.000000868 -0.000000030 -0.000000170 22 6 -0.000001479 -0.000001830 -0.000000864 23 6 -0.000002724 -0.000003942 -0.000001899 24 6 -0.000003417 -0.000004200 -0.000002148 25 6 -0.000002948 -0.000002332 -0.000001269 26 6 0.000000153 0.000000869 0.000000340 27 6 -0.000001272 -0.000000837 -0.000000454 28 6 -0.000001335 -0.000000722 -0.000000465 29 6 -0.000000067 0.000001041 0.000000396 30 6 0.000001357 0.000002728 0.000001246 31 6 0.000001457 0.000002595 0.000001171 32 1 0.000006550 -0.000006652 -0.000001749 33 1 0.000006820 0.000000886 0.000001171 34 1 -0.000001313 -0.000001177 -0.000000620 35 1 -0.000000109 0.000004732 0.000001812 36 1 0.000000119 0.000004821 0.000001871 37 1 0.000000163 0.000001554 0.000000619 38 1 -0.000000778 -0.000001711 -0.000000738 39 1 -0.000004406 -0.000005839 -0.000002779 40 1 -0.000003501 -0.000002526 -0.000001389 41 1 -0.000002275 -0.000002241 -0.000001142 42 1 -0.000000170 0.000001061 0.000000384 43 1 0.000002415 0.000004145 0.000001890 44 1 0.000004058 0.000002329 0.000001399 45 1 0.000003116 0.000000075 0.000000403 46 1 -0.000005025 0.000001763 0.000000059 47 1 -0.000004969 0.000005019 0.000001319 48 1 -0.000004211 0.000003490 0.000000828 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007410 RMS 0.000002782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000180 RMS 0.000000026 Search for a local minimum. Step number 70 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 70 DE= 5.00D-12 DEPred=-2.79D-12 R=-1.79D+00 Trust test=-1.79D+00 RLast= 2.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00211 0.00230 0.00286 0.00348 0.00690 Eigenvalues --- 0.00844 0.01136 0.01351 0.01687 0.01771 Eigenvalues --- 0.01827 0.01891 0.01957 0.02111 0.02124 Eigenvalues --- 0.02184 0.02193 0.02230 0.02239 0.02242 Eigenvalues --- 0.02252 0.02257 0.02273 0.02282 0.02284 Eigenvalues --- 0.02298 0.02313 0.02317 0.02325 0.02548 Eigenvalues --- 0.02586 0.02670 0.03175 0.03831 0.04721 Eigenvalues --- 0.04836 0.04970 0.05387 0.05452 0.05599 Eigenvalues --- 0.05697 0.05951 0.05984 0.06548 0.06947 Eigenvalues --- 0.07560 0.08287 0.08470 0.09615 0.12751 Eigenvalues --- 0.15001 0.15533 0.15793 0.15899 0.15986 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16014 Eigenvalues --- 0.16029 0.16081 0.16167 0.16461 0.17107 Eigenvalues --- 0.19196 0.19494 0.20825 0.22056 0.22272 Eigenvalues --- 0.22822 0.22892 0.23121 0.23636 0.24045 Eigenvalues --- 0.24279 0.24655 0.24950 0.24999 0.25086 Eigenvalues --- 0.25241 0.25708 0.25854 0.26415 0.26470 Eigenvalues --- 0.29508 0.30044 0.30544 0.31366 0.32586 Eigenvalues --- 0.33713 0.34175 0.34839 0.34952 0.34999 Eigenvalues --- 0.35071 0.35137 0.35378 0.35847 0.35950 Eigenvalues --- 0.35988 0.36003 0.36040 0.36084 0.36186 Eigenvalues --- 0.36408 0.36494 0.36620 0.37211 0.38512 Eigenvalues --- 0.39196 0.40282 0.41499 0.42366 0.42916 Eigenvalues --- 0.43235 0.43857 0.46112 0.46323 0.46885 Eigenvalues --- 0.47127 0.47371 0.47629 0.48013 0.48326 Eigenvalues --- 0.48839 0.49475 0.50594 0.52194 0.52801 Eigenvalues --- 0.53488 0.53836 0.54576 0.55813 0.60178 Eigenvalues --- 0.63648 0.67485 1.29094 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-1.51329761D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.10827148D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002921 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 0.00000 0.00000 -0.00000 -0.00000 3.27146 R2 3.23498 0.00000 0.00000 0.00000 0.00000 3.23498 R3 2.56207 -0.00000 0.00000 0.00000 0.00000 2.56207 R4 2.53989 0.00000 0.00000 -0.00000 -0.00000 2.53989 R5 2.65512 0.00000 0.00000 -0.00000 -0.00000 2.65512 R6 1.83791 -0.00000 0.00000 0.00000 0.00000 1.83791 R7 2.54863 -0.00000 0.00000 0.00000 0.00000 2.54863 R8 2.53712 -0.00000 0.00000 0.00000 0.00000 2.53712 R9 2.72579 -0.00000 0.00000 -0.00000 -0.00000 2.72579 R10 2.49241 0.00000 0.00000 -0.00000 -0.00000 2.49241 R11 2.56234 -0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49187 0.00000 0.00000 -0.00000 -0.00000 2.49187 R13 2.45953 -0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19096 -0.00000 0.00000 -0.00000 -0.00000 2.19096 R16 2.03606 0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03570 -0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92501 0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05480 -0.00000 0.00000 -0.00000 -0.00000 2.05480 R21 2.94839 0.00000 0.00000 0.00000 0.00000 2.94839 R22 2.86644 -0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 -0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05907 -0.00000 0.00000 -0.00000 -0.00000 2.05907 R26 2.05670 -0.00000 0.00000 -0.00000 -0.00000 2.05670 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58397 -0.00000 0.00000 -0.00000 -0.00000 2.58397 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69667 0.00000 0.00000 0.00000 0.00000 2.69667 R33 2.64352 -0.00000 0.00000 -0.00000 -0.00000 2.64352 R34 2.64236 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-9.733238D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902560 8.103164 6.706898 2 9 0 -1.698143 11.030765 3.033310 3 9 0 2.321061 9.169923 -0.074330 4 8 0 1.177346 8.315350 4.492192 5 7 0 1.079663 11.286623 4.980822 6 7 0 2.365381 11.070325 5.325891 7 7 0 2.158756 13.024922 4.211952 8 7 0 -0.480471 7.326286 6.511768 9 7 0 3.576953 4.014941 12.028663 10 6 0 2.968335 12.140034 4.844495 11 6 0 0.977427 12.448238 4.315440 12 6 0 0.046904 10.313785 5.240812 13 6 0 0.063490 9.133611 4.239442 14 6 0 -1.258090 8.319201 4.395837 15 6 0 -1.262396 7.089514 3.487065 16 6 0 -1.427846 7.895335 5.824282 17 6 0 -2.170508 7.374876 8.072265 18 6 0 -0.877182 7.027859 7.795471 19 6 0 2.820677 4.525116 11.313124 20 6 0 0.069115 6.385340 8.712503 21 6 0 -0.209279 6.270936 10.078632 22 6 0 0.686437 5.660014 10.934120 23 6 0 1.889786 5.153198 10.432594 24 6 0 2.181272 5.264683 9.070395 25 6 0 1.275633 5.875347 8.223213 26 6 0 0.192689 9.629689 2.811837 27 6 0 1.221297 9.171735 1.994939 28 6 0 1.317615 9.628087 0.693559 29 6 0 0.423887 10.533469 0.153338 30 6 0 -0.604501 11.000351 0.960156 31 6 0 -0.698087 10.542382 2.259010 32 1 0 4.029000 12.289408 4.960888 33 1 0 0.037745 12.824079 3.946394 34 1 0 0.992102 7.854250 5.328247 35 1 0 -2.085126 8.974985 4.125260 36 1 0 -2.727341 7.232236 8.981989 37 1 0 -1.127409 6.672886 10.482563 38 1 0 0.464628 5.578243 11.988083 39 1 0 3.110517 4.872011 8.683986 40 1 0 1.494770 5.956435 7.169150 41 1 0 1.937717 8.464935 2.381633 42 1 0 0.534352 10.864928 -0.868192 43 1 0 -1.329102 11.713525 0.596337 44 1 0 -0.907568 10.831505 5.209355 45 1 0 0.199081 9.920996 6.243255 46 1 0 -0.411925 6.452174 3.721640 47 1 0 -2.177885 6.517980 3.627582 48 1 0 -1.197572 7.387337 2.442091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849404 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647104 4.215477 4.784506 0.000000 5 N 5.382550 3.402127 5.619257 3.012767 0.000000 6 N 6.201808 4.665803 5.725022 3.113899 1.348677 7 N 7.487682 4.499059 5.767112 4.818897 2.185701 8 N 2.551103 5.225472 7.390823 2.793796 4.523504 9 N 9.328388 12.568405 13.214898 9.002779 10.430047 10 C 7.364256 5.127074 5.782332 4.237920 2.077012 11 C 6.297066 3.288125 5.641169 4.141494 1.342585 12 C 3.966811 2.903845 5.893297 2.414969 1.442428 13 C 3.993445 2.856099 4.868940 1.405029 2.493534 14 C 2.844636 3.066384 5.789339 2.437343 3.822680 15 C 3.752992 3.991144 5.463771 2.909517 5.033117 16 C 1.731180 4.206366 7.104401 2.955994 4.301147 17 C 1.711879 6.243375 9.474355 4.990946 5.951672 18 C 2.538391 6.274984 8.760763 4.097606 5.467043 19 C 8.171609 11.458557 12.308451 7.974430 9.425877 20 C 3.975452 7.546947 9.488603 4.771178 6.242533 21 C 4.688220 8.631874 10.857688 6.108246 7.266784 22 C 6.059644 9.846522 11.669509 6.985001 8.200922 23 C 6.749051 10.107840 11.256799 6.767212 8.246030 24 C 6.283982 9.205648 9.944669 5.592350 7.362195 25 C 4.971888 7.896631 8.988681 4.459125 6.311372 26 C 5.204070 2.363748 3.615427 2.349602 2.869956 27 C 6.352212 3.613493 2.343365 2.640378 3.661735 28 C 7.503033 4.066538 1.344051 4.021513 4.603040 29 C 7.740851 3.611724 2.347415 4.930862 4.929694 30 C 6.833726 2.344130 3.602712 4.781159 4.368537 31 C 5.531111 1.355791 4.055043 3.669335 3.335048 32 H 8.283701 6.172512 6.164550 4.913730 3.115215 33 H 6.209092 2.657632 5.893438 4.682438 2.125889 34 H 4.138964 4.753357 5.717077 0.972583 3.451022 35 H 2.844841 2.359734 6.090077 3.348653 4.011427 36 H 2.442388 7.132661 10.547887 6.047974 6.851326 37 H 4.410499 8.649175 11.383108 6.625265 7.511784 38 H 6.753081 10.704931 12.721962 8.011749 9.059006 39 H 7.106780 9.642801 9.787921 5.758895 7.680172 40 H 4.915143 7.283453 7.967262 3.582087 5.776850 41 H 6.501313 4.497515 2.583741 2.248332 3.931153 42 H 8.764798 4.498138 2.587583 5.970553 5.889495 43 H 7.269761 2.557575 4.499266 5.745220 5.020767 44 H 3.696819 2.323765 6.411102 3.345478 2.051449 45 H 3.624866 3.890346 6.706623 2.569304 2.057692 46 H 4.223837 4.805378 5.409691 2.567286 5.213662 47 H 3.538382 4.576957 6.401364 3.903288 5.931511 48 H 4.648437 3.724873 4.678756 3.271751 5.180288 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850052 6.687984 0.000000 9 N 9.806808 12.012161 7.606827 0.000000 10 C 1.318929 1.355934 6.151929 10.862771 0.000000 11 C 2.201379 1.318640 5.760531 11.720573 2.082932 12 C 2.440272 3.587302 3.289165 9.910177 3.467998 13 C 3.198427 4.419638 2.953943 9.960781 4.224073 14 C 4.643621 5.818287 2.463277 10.008212 5.715131 15 C 5.691124 6.889036 3.133097 10.287429 6.726771 16 C 4.971672 6.463435 1.301527 8.865653 6.189011 17 C 6.463219 8.097380 2.300812 7.744388 7.715759 18 C 5.740607 7.617302 1.376347 6.843749 7.044898 19 C 8.882230 11.095562 6.465072 1.159408 9.992594 20 C 6.220213 8.288884 2.455740 5.377791 7.515548 21 C 7.228524 9.254288 3.729588 4.819511 8.481729 22 C 7.971358 10.079540 4.867785 3.501339 9.180482 23 C 7.830516 10.036571 5.070829 2.586426 9.011436 24 C 6.910910 9.155670 4.228671 3.501590 8.108523 25 C 6.047299 8.245396 2.849240 4.820646 7.316234 26 C 3.621669 4.165735 4.410023 11.310549 4.258843 27 C 4.001101 4.543240 5.167537 11.524637 4.470225 28 C 4.963503 4.962368 6.510219 12.848992 5.124941 29 C 5.550939 5.068478 7.178685 13.908859 5.573350 30 C 5.280600 4.723204 6.658418 13.740173 5.399271 31 C 4.366843 4.258937 5.336345 12.503182 4.762339 32 H 2.094521 2.144691 6.882815 10.891491 1.077437 33 H 3.224369 2.146985 6.088959 12.467958 3.140519 34 H 3.497004 5.416922 1.961617 8.143545 4.744202 35 H 5.063494 5.866860 3.314897 10.914437 6.006022 36 H 7.350768 8.954463 3.340548 7.705668 8.581728 37 H 7.624193 9.511457 4.075865 5.620153 8.857349 38 H 8.840850 10.899143 5.825710 3.483120 10.017809 39 H 7.088803 9.347454 4.861810 3.484106 8.221074 40 H 5.505219 7.690865 2.492031 5.632029 6.768479 41 H 3.954695 4.918579 4.919570 10.749638 4.542490 42 H 6.462315 5.754314 8.247161 14.916722 6.339161 43 H 6.035859 5.192070 7.413526 14.629957 6.057782 44 H 3.283719 3.899773 3.763675 10.633881 4.107066 45 H 2.618276 4.195339 2.695628 8.930982 3.814371 46 H 5.622665 7.074591 2.924652 9.531940 6.711089 47 H 6.652018 7.841443 3.442833 10.486254 7.718286 48 H 5.880079 6.795566 4.132824 11.228157 6.761246 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439159 1.547846 0.000000 14 C 4.696056 2.528904 1.560222 0.000000 15 C 5.866765 3.896899 2.549975 1.529057 0.000000 16 C 5.365713 2.892098 2.503823 1.499645 2.477762 17 C 7.054235 4.644484 4.772256 3.903893 4.682965 18 C 6.703037 4.263512 4.238442 3.656524 4.326033 19 C 10.730378 8.836033 8.881288 8.881457 9.192107 20 C 7.544397 5.242691 5.249885 4.912727 5.438196 21 C 8.531220 6.309894 6.508874 6.131031 6.725168 22 C 9.485335 7.381080 7.567869 7.321311 7.829435 23 C 9.563973 7.548673 7.585128 7.508337 7.869304 24 C 8.698408 6.686903 6.541537 6.558260 6.808996 25 C 7.652615 5.486732 5.287344 5.200094 5.508801 26 C 3.289507 2.527679 1.516853 2.516186 3.004279 27 C 4.022396 3.635818 2.525820 3.555065 3.568027 28 C 4.602934 4.770995 3.793498 4.696201 4.572142 29 C 4.614742 5.106150 4.334252 5.072557 5.081152 30 C 3.982061 4.384030 3.832056 4.406774 4.702419 31 C 3.266273 3.081949 2.546910 3.134034 3.707946 32 H 3.123128 4.454047 5.119064 6.635898 7.563724 33 H 1.077244 2.824390 3.702175 4.709046 5.898016 34 H 4.704329 2.636353 1.919526 2.479703 3.009574 35 H 4.634532 2.753615 2.157487 1.089612 2.153875 36 H 7.918880 5.584692 5.822002 4.936900 5.688641 37 H 8.707378 6.489308 6.815421 6.306795 7.009194 38 H 10.311607 8.253819 8.534810 8.253654 8.805332 39 H 9.001860 7.131205 6.870195 7.025387 7.144766 40 H 7.110190 4.980091 4.552603 4.566417 4.737466 41 H 4.530836 3.894654 2.722372 3.780402 3.654378 42 H 5.438127 6.153153 5.413603 6.115846 6.037409 43 H 4.437523 5.042203 4.676269 5.095359 5.453644 44 H 2.639340 1.086296 2.183238 2.663897 4.134571 45 H 3.272498 1.087351 2.157227 2.846409 4.213050 46 H 6.183501 4.174979 2.772047 2.157853 1.088361 47 H 6.752562 4.686185 3.498521 2.163477 1.088354 48 H 5.818314 4.236232 2.805391 2.165446 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715939 6.598199 5.684343 0.000000 20 C 3.586473 2.530809 1.466033 4.218384 0.000000 21 C 4.714135 3.015064 2.496367 3.708436 1.398893 22 C 5.964670 4.392391 3.763910 2.446757 2.417182 23 C 6.305754 5.195478 4.257332 1.427018 2.791367 24 C 5.521169 4.938336 3.753446 2.446555 2.417678 25 C 4.140534 3.761284 2.479084 3.709155 1.398279 26 C 3.835224 6.192010 5.722828 10.258405 6.734903 27 C 4.828150 7.187972 6.530390 10.534593 7.363232 28 C 6.071598 8.466951 7.874991 11.877486 8.739429 29 C 6.522904 8.911622 8.507896 12.899059 9.517990 30 C 5.829130 8.135020 7.910537 12.682447 9.047152 31 C 4.500064 6.781965 6.560210 11.426556 7.714737 32 H 7.059072 8.501011 7.732359 10.104215 8.038241 33 H 5.474207 7.182828 7.017739 11.440551 8.010876 34 H 2.470605 4.214444 3.203801 7.088411 3.802997 35 H 2.117625 4.259869 4.326763 9.774130 5.691204 36 H 3.478434 1.076107 2.207416 6.598727 2.934283 37 H 4.825373 2.718526 2.721963 4.570573 2.155798 38 H 6.851483 5.050294 4.634634 2.667511 3.396655 39 H 6.157527 5.876033 4.619402 2.667716 3.397220 40 H 3.756286 4.032599 2.677010 4.580308 2.144386 41 H 4.848019 7.102748 6.268850 9.801700 6.920715 42 H 7.580100 9.971384 9.579905 13.921385 10.586447 43 H 6.474546 8.684546 8.601583 13.555199 9.809012 44 H 3.044655 4.662570 4.599636 9.535531 5.744070 45 H 2.631679 3.929753 3.455136 7.854417 4.314503 46 H 2.745162 4.782461 4.140529 8.473128 5.014437 47 H 2.699103 4.526537 4.395806 9.382147 5.560847 48 H 3.427872 5.713635 5.374994 10.150560 6.475072 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782773 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015554 9.053927 8.999725 7.885258 6.674642 27 C 8.706738 9.619107 9.369607 8.139329 7.047023 28 C 10.083723 11.000594 10.733164 9.484544 8.413116 29 C 10.820423 11.834051 11.694412 10.505351 9.356626 30 C 10.279600 11.387084 11.407793 10.316705 9.085845 31 C 8.923602 10.050471 10.126592 9.085140 7.826143 32 H 8.965284 9.528961 9.243445 8.345592 7.704802 33 H 8.978254 10.028606 10.214855 9.380542 8.252783 34 H 5.149404 6.027762 5.844303 4.703579 3.518136 35 H 6.802449 8.064190 8.377854 7.511514 6.139680 36 H 2.909872 4.235159 5.267306 5.289004 4.294262 37 H 1.080595 2.125994 3.378671 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399720 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383976 2.136478 1.079651 41 H 8.286556 9.087261 8.705622 7.418926 6.424047 42 H 11.894986 12.899954 12.734552 11.526083 10.397070 43 H 10.990437 12.148134 12.253615 11.212491 9.951794 44 H 6.707925 7.877697 8.206740 7.445674 6.197839 45 H 5.310350 6.355918 6.568176 5.796814 4.631034 46 H 6.362803 7.338514 7.212636 6.061682 4.841977 47 H 6.749258 7.894678 8.044673 7.084999 5.784426 48 H 7.780735 8.868354 8.852756 7.736709 6.467166 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390003 2.373276 2.711019 2.385951 1.380404 32 H 5.139047 5.138087 5.713522 6.260408 6.255946 33 H 3.393428 4.306807 4.736387 4.447840 3.557539 34 H 3.181755 3.591551 4.973207 5.854978 5.614919 35 H 2.709642 3.938199 4.876654 4.949766 4.038842 36 H 7.234994 8.256650 9.528895 9.938484 9.113449 37 H 8.326187 9.154258 10.513608 11.135687 10.472661 38 H 10.034524 10.646533 12.028928 12.830321 12.335213 39 H 8.101318 8.173135 9.470041 10.584991 10.536388 40 H 5.845886 6.097984 7.446186 8.444978 8.270407 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898796 4.197543 5.176105 5.236879 4.263338 45 H 3.443767 4.433340 5.668866 6.124766 5.451779 46 H 3.360045 3.611776 4.716673 5.485283 5.324359 47 H 3.995972 4.611114 5.522659 5.913014 5.448150 48 H 2.664147 3.038906 3.795324 4.214933 3.949903 31 32 33 34 35 31 C 0.000000 32 H 5.718181 0.000000 33 H 2.931699 4.152732 0.000000 34 H 4.416221 5.387794 5.245905 0.000000 35 H 2.804194 7.004728 4.399330 3.488919 0.000000 36 H 7.763594 9.348389 8.016959 5.250808 5.199753 37 H 9.098579 9.413967 9.050761 5.696922 6.828776 38 H 10.984054 10.350166 10.832965 7.057751 8.936615 39 H 9.377574 8.350020 9.753056 4.964113 8.038102 40 H 7.067461 7.169748 7.724870 2.691338 5.585030 41 H 3.358316 5.064842 5.006048 3.154308 4.414029 42 H 3.376734 6.944054 5.221602 6.904315 5.947109 43 H 2.129375 6.934710 3.784770 6.532455 4.530394 44 H 2.971870 5.153340 2.541464 3.533684 2.451239 45 H 4.131010 4.682106 3.705333 2.395320 3.255525 46 H 4.353272 7.438471 6.391706 2.553096 3.054028 47 H 4.500955 8.579772 6.691602 3.837537 2.508617 48 H 3.199580 7.595505 5.774695 3.652750 2.478192 36 37 38 39 40 36 H 0.000000 37 H 2.263708 0.000000 38 H 4.686252 2.449371 0.000000 39 H 6.303971 4.943486 4.291451 0.000000 40 H 4.768676 4.285771 4.942301 2.466038 0.000000 41 H 8.176002 8.844858 10.138386 7.348756 5.423015 42 H 10.993687 12.213693 13.900997 11.567013 9.466497 43 H 9.610213 11.098928 13.062582 11.485931 9.182604 44 H 5.522597 6.719313 8.685093 7.983335 5.777398 45 H 4.826390 5.502866 7.206460 6.318693 4.272451 46 H 5.800080 6.802259 8.358600 6.287241 3.970714 47 H 5.429709 6.936733 8.818388 7.499575 5.132877 48 H 6.718223 8.072457 9.857064 7.990479 5.625058 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517424 0.000000 44 H 4.657500 6.246345 4.715462 0.000000 45 H 4.478292 7.181650 6.118512 1.767102 0.000000 46 H 3.371593 6.436955 6.187936 4.651613 4.331813 47 H 4.720296 6.816462 6.074748 4.766781 4.906346 48 H 3.315857 5.104034 4.705317 4.427657 4.776915 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389120 0.0704131 0.0657429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6404993199 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6006474810 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 3.31D-15 for 1363 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1665. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2722 400. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000091 0.000005635 0.000002181 2 9 0.000002896 0.000004270 0.000001988 3 9 -0.000002687 -0.000002411 -0.000001271 4 8 -0.000000997 -0.000001302 -0.000000709 5 7 0.000004815 -0.000001273 0.000000103 6 7 0.000004594 -0.000003718 -0.000000896 7 7 0.000007460 -0.000003047 -0.000000255 8 7 -0.000001481 0.000001250 0.000000328 9 7 -0.000003623 -0.000007431 -0.000003290 10 6 0.000006132 -0.000004656 -0.000001042 11 6 0.000006311 -0.000000955 0.000000467 12 6 0.000003099 0.000000571 0.000000614 13 6 0.000000207 0.000000716 0.000000344 14 6 -0.000001095 0.000003194 0.000001069 15 6 -0.000004031 0.000003367 0.000000792 16 6 -0.000000869 0.000003174 0.000001130 17 6 -0.000000251 0.000003969 0.000001484 18 6 -0.000001073 0.000001725 0.000000536 19 6 -0.000003239 -0.000005840 -0.000002709 20 6 -0.000001629 -0.000000252 -0.000000331 21 6 -0.000000867 -0.000000053 -0.000000115 22 6 -0.000001359 -0.000001916 -0.000000890 23 6 -0.000002675 -0.000003976 -0.000001863 24 6 -0.000003394 -0.000004204 -0.000001982 25 6 -0.000002924 -0.000002333 -0.000001259 26 6 0.000000146 0.000000867 0.000000393 27 6 -0.000001221 -0.000000858 -0.000000501 28 6 -0.000001409 -0.000000670 -0.000000427 29 6 -0.000000025 0.000001007 0.000000391 30 6 0.000001389 0.000002733 0.000001211 31 6 0.000001398 0.000002661 0.000001179 32 1 0.000006537 -0.000006672 -0.000001769 33 1 0.000006790 0.000000916 0.000001179 34 1 -0.000001347 -0.000001217 -0.000000567 35 1 -0.000000122 0.000004741 0.000001804 36 1 0.000000104 0.000004837 0.000001862 37 1 0.000000141 0.000001519 0.000000617 38 1 -0.000000802 -0.000001717 -0.000000767 39 1 -0.000004422 -0.000005802 -0.000002784 40 1 -0.000003483 -0.000002507 -0.000001398 41 1 -0.000002281 -0.000002256 -0.000001148 42 1 -0.000000183 0.000001063 0.000000400 43 1 0.000002420 0.000004147 0.000001894 44 1 0.000004049 0.000002339 0.000001387 45 1 0.000003108 0.000000092 0.000000413 46 1 -0.000005012 0.000001761 0.000000065 47 1 -0.000004963 0.000005020 0.000001320 48 1 -0.000004220 0.000003494 0.000000822 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007460 RMS 0.000002781 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 0.000000026 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= 2.59D-11 DEPred=-9.73D-12 R=-2.66D+00 Trust test=-2.66D+00 RLast= 8.78D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00174 0.00235 0.00309 0.00351 0.00691 Eigenvalues --- 0.00846 0.01140 0.01360 0.01687 0.01775 Eigenvalues --- 0.01829 0.01894 0.01957 0.02112 0.02124 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02242 Eigenvalues --- 0.02252 0.02257 0.02273 0.02282 0.02285 Eigenvalues --- 0.02299 0.02313 0.02316 0.02325 0.02554 Eigenvalues --- 0.02585 0.02669 0.03176 0.03849 0.04724 Eigenvalues --- 0.04837 0.04972 0.05387 0.05455 0.05598 Eigenvalues --- 0.05697 0.05960 0.05986 0.06552 0.06983 Eigenvalues --- 0.07571 0.08316 0.08490 0.09612 0.12757 Eigenvalues --- 0.14986 0.15568 0.15815 0.15899 0.15987 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16016 Eigenvalues --- 0.16029 0.16081 0.16167 0.16473 0.17104 Eigenvalues --- 0.19202 0.19498 0.20808 0.22057 0.22272 Eigenvalues --- 0.22845 0.22900 0.23123 0.23638 0.24042 Eigenvalues --- 0.24268 0.24663 0.24949 0.25001 0.25080 Eigenvalues --- 0.25241 0.25706 0.25862 0.26462 0.26491 Eigenvalues --- 0.29543 0.30044 0.30564 0.31385 0.32591 Eigenvalues --- 0.33728 0.34159 0.34849 0.34956 0.34998 Eigenvalues --- 0.35075 0.35140 0.35377 0.35849 0.35950 Eigenvalues --- 0.35988 0.36003 0.36040 0.36086 0.36184 Eigenvalues --- 0.36407 0.36494 0.36623 0.37213 0.38508 Eigenvalues --- 0.39200 0.40277 0.41496 0.42369 0.42922 Eigenvalues --- 0.43244 0.43887 0.46116 0.46321 0.46905 Eigenvalues --- 0.47146 0.47367 0.47632 0.48015 0.48331 Eigenvalues --- 0.48839 0.49465 0.50602 0.52210 0.52787 Eigenvalues --- 0.53517 0.53852 0.54582 0.55810 0.60184 Eigenvalues --- 0.63667 0.67465 1.29126 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-1.89071863D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74219729D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003813 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 -0.00000 0.00000 0.00000 0.00000 3.27146 R2 3.23498 -0.00000 0.00000 -0.00000 -0.00000 3.23498 R3 2.56207 -0.00000 0.00000 -0.00000 -0.00000 2.56207 R4 2.53989 0.00000 0.00000 0.00000 0.00000 2.53989 R5 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R6 1.83791 0.00000 0.00000 0.00000 0.00000 1.83791 R7 2.54863 -0.00000 0.00000 -0.00000 -0.00000 2.54863 R8 2.53712 0.00000 0.00000 -0.00000 -0.00000 2.53712 R9 2.72579 0.00000 0.00000 0.00000 0.00000 2.72579 R10 2.49241 -0.00000 0.00000 0.00000 0.00000 2.49241 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49187 0.00000 0.00000 0.00000 0.00000 2.49187 R13 2.45953 0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60092 -0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19096 0.00000 0.00000 0.00000 0.00000 2.19096 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92501 -0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05480 -0.00000 0.00000 -0.00000 -0.00000 2.05480 R21 2.94839 -0.00000 0.00000 -0.00000 -0.00000 2.94839 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05907 0.00000 0.00000 0.00000 0.00000 2.05907 R26 2.05670 0.00000 0.00000 0.00000 0.00000 2.05670 R27 2.05669 -0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58397 0.00000 0.00000 0.00000 0.00000 2.58397 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69667 -0.00000 0.00000 -0.00000 -0.00000 2.69667 R33 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R34 2.64236 0.00000 0.00000 -0.00000 -0.00000 2.64236 R35 2.60987 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-0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D104 3.13875 0.00000 0.00000 0.00000 0.00000 3.13876 D105 0.02865 0.00000 0.00000 -0.00000 -0.00000 0.02865 D106 -3.13394 0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11940 -0.00000 0.00000 -0.00000 -0.00000 -3.11940 D108 0.00120 -0.00000 0.00000 0.00000 0.00000 0.00120 D109 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D110 -0.00129 0.00000 0.00000 -0.00000 -0.00000 -0.00129 D111 0.00109 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D112 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D113 -3.13827 -0.00000 0.00000 -0.00000 -0.00000 -3.13827 D114 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D115 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D117 -0.00453 -0.00000 0.00000 0.00000 0.00000 -0.00453 D118 3.13423 0.00000 0.00000 0.00000 0.00000 3.13423 D119 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12265 0.00000 0.00000 0.00000 0.00000 3.12265 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 0.00000 0.00000 -0.01617 D124 -3.13695 0.00000 0.00000 -0.00000 -0.00000 -3.13695 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000206 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.473954D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902574 8.103132 6.706886 2 9 0 -1.698125 11.030782 3.033330 3 9 0 2.321040 9.169915 -0.074344 4 8 0 1.177341 8.315327 4.492179 5 7 0 1.079684 11.286608 4.980814 6 7 0 2.365411 11.070293 5.325838 7 7 0 2.158765 13.024916 4.211949 8 7 0 -0.480472 7.326291 6.511771 9 7 0 3.576960 4.014989 12.028688 10 6 0 2.968358 12.140008 4.844446 11 6 0 0.977435 12.448238 4.315462 12 6 0 0.046926 10.313772 5.240816 13 6 0 0.063493 9.133601 4.239441 14 6 0 -1.258093 8.319205 4.395839 15 6 0 -1.262417 7.089523 3.487059 16 6 0 -1.427849 7.895332 5.824282 17 6 0 -2.170523 7.374843 8.072254 18 6 0 -0.877189 7.027848 7.795469 19 6 0 2.820682 4.525152 11.313144 20 6 0 0.069109 6.385339 8.712505 21 6 0 -0.209311 6.270891 10.078626 22 6 0 0.686408 5.659981 10.934119 23 6 0 1.889787 5.153221 10.432608 24 6 0 2.181299 5.264749 9.070418 25 6 0 1.275656 5.875400 8.223231 26 6 0 0.192689 9.629687 2.811838 27 6 0 1.221288 9.171727 1.994931 28 6 0 1.317603 9.628086 0.693554 29 6 0 0.423883 10.533481 0.153343 30 6 0 -0.604495 11.000370 0.960170 31 6 0 -0.698079 10.542394 2.259022 32 1 0 4.029028 12.289371 4.960808 33 1 0 0.037745 12.824095 3.946453 34 1 0 0.992100 7.854232 5.328238 35 1 0 -2.085124 8.974998 4.125269 36 1 0 -2.727362 7.232192 8.981972 37 1 0 -1.127465 6.672796 10.482547 38 1 0 0.464579 5.578176 11.988075 39 1 0 3.110567 4.872120 8.684020 40 1 0 1.494816 5.956521 7.169175 41 1 0 1.937702 8.464915 2.381616 42 1 0 0.534345 10.864946 -0.868185 43 1 0 -1.329090 11.713555 0.596360 44 1 0 -0.907544 10.831496 5.209374 45 1 0 0.199115 9.920978 6.243256 46 1 0 -0.411951 6.452173 3.721625 47 1 0 -2.177910 6.517997 3.627579 48 1 0 -1.197598 7.387351 2.442087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849417 0.000000 3 F 8.626080 5.410560 0.000000 4 O 4.647113 4.215477 4.784506 0.000000 5 N 5.382585 3.402112 5.619251 3.012775 0.000000 6 N 6.201855 4.665778 5.724978 3.113894 1.348677 7 N 7.487712 4.499035 5.767120 4.818916 2.185701 8 N 2.551103 5.225464 7.390828 2.793795 4.523497 9 N 9.328389 12.568386 13.214916 9.002780 10.430022 10 C 7.364299 5.127045 5.782298 4.237926 2.077012 11 C 6.297089 3.288110 5.641194 4.141515 1.342585 12 C 3.966843 2.903843 5.893296 2.414970 1.442428 13 C 3.993458 2.856098 4.868940 1.405029 2.493535 14 C 2.844634 3.066383 5.789338 2.437342 3.822679 15 C 3.752972 3.991144 5.463771 2.909516 5.033117 16 C 1.731180 4.206365 7.104402 2.955996 4.301152 17 C 1.711879 6.243380 9.474359 4.990956 5.951701 18 C 2.538391 6.274980 8.760769 4.097612 5.467053 19 C 8.171609 11.458540 12.308467 7.974431 9.425855 20 C 3.975452 7.546938 9.488613 4.771183 6.242532 21 C 4.688219 8.631878 10.857708 6.108266 7.266815 22 C 6.059643 9.846520 11.669530 6.985018 8.200941 23 C 6.749052 10.107826 11.256813 6.767214 8.246014 24 C 6.283985 9.205623 9.944673 5.592337 7.362146 25 C 4.971891 7.896607 8.988682 4.459109 6.311326 26 C 5.204078 2.363748 3.615427 2.349602 2.869949 27 C 6.352216 3.613493 2.343365 2.640378 3.661731 28 C 7.503036 4.066538 1.344051 4.021512 4.603032 29 C 7.740855 3.611725 2.347415 4.930862 4.929681 30 C 6.833733 2.344130 3.602713 4.781159 4.368521 31 C 5.531120 1.355791 4.055043 3.669335 3.335034 32 H 8.283749 6.172479 6.164494 4.913732 3.115215 33 H 6.209103 2.657632 5.893495 4.682466 2.125890 34 H 4.138974 4.753355 5.717079 0.972583 3.451025 35 H 2.844842 2.359734 6.090076 3.348652 4.011422 36 H 2.442387 7.132668 10.547891 6.047986 6.851361 37 H 4.410497 8.649192 11.383134 6.625296 7.511845 38 H 6.753079 10.704936 12.721989 8.011772 9.059042 39 H 7.106782 9.642766 9.787918 5.758869 7.680096 40 H 4.915148 7.283420 7.967253 3.582047 5.776770 41 H 6.501316 4.497515 2.583740 2.248332 3.931154 42 H 8.764801 4.498138 2.587584 5.970553 5.889481 43 H 7.269769 2.557575 4.499266 5.745220 5.020749 44 H 3.696845 2.323768 6.411106 3.345478 2.051448 45 H 3.624912 3.890348 6.706619 2.569303 2.057694 46 H 4.223819 4.805378 5.409690 2.567283 5.213664 47 H 3.538350 4.576959 6.401364 3.903286 5.931510 48 H 4.648419 3.724873 4.678757 3.271750 5.180285 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850055 6.687980 0.000000 9 N 9.806802 12.012139 7.606829 0.000000 10 C 1.318929 1.355934 6.151932 10.862765 0.000000 11 C 2.201379 1.318640 5.760521 11.720541 2.082932 12 C 2.440272 3.587302 3.289151 9.910147 3.467998 13 C 3.198415 4.419644 2.953938 9.960774 4.224068 14 C 4.643616 5.818286 2.463279 10.008217 5.715127 15 C 5.691114 6.889038 3.133110 10.287456 6.726764 16 C 4.971685 6.463440 1.301527 8.865655 6.189022 17 C 6.463269 8.097408 2.300812 7.744389 7.715804 18 C 5.740635 7.617313 1.376348 6.843749 7.044923 19 C 8.882228 11.095544 6.465074 1.159408 9.992591 20 C 6.220234 8.288887 2.455740 5.377792 7.515566 21 C 7.228585 9.254325 3.729591 4.819511 8.481789 22 C 7.971408 10.079568 4.867788 3.501338 9.180531 23 C 7.830521 10.036560 5.070831 2.586426 9.011440 24 C 6.910869 9.155623 4.228671 3.501590 8.108482 25 C 6.047260 8.245353 2.849240 4.820647 7.316197 26 C 3.621638 4.165735 4.410021 11.310546 4.258820 27 C 4.001064 4.543248 5.167539 11.524644 4.470199 28 C 4.963458 4.962369 6.510222 12.849001 5.124905 29 C 5.550892 5.068465 7.178686 13.908862 5.573305 30 C 5.280558 4.723183 6.658416 13.740168 5.399227 31 C 4.366808 4.258920 5.336342 12.503174 4.762305 32 H 2.094521 2.144691 6.882822 10.891497 1.077437 33 H 3.224369 2.146985 6.088945 12.467915 3.140519 34 H 3.497004 5.416935 1.961617 8.143545 4.744209 35 H 5.063486 5.866852 3.314896 10.914437 6.006013 36 H 7.350828 8.954497 3.340548 7.705669 8.581784 37 H 7.624290 9.511526 4.075870 5.620152 8.857446 38 H 8.840923 10.899190 5.825713 3.483119 10.017883 39 H 7.088723 9.347376 4.861809 3.484107 8.220994 40 H 5.505133 7.690788 2.492030 5.632028 6.768397 41 H 3.954664 4.918597 4.919574 10.749652 4.542476 42 H 6.462266 5.754300 8.247162 14.916727 6.339113 43 H 6.035817 5.192041 7.413523 14.629948 6.057736 44 H 3.283721 3.899769 3.763653 10.633842 4.107066 45 H 2.618286 4.195339 2.695615 8.930945 3.814377 46 H 5.622657 7.074599 2.924670 9.531976 6.711086 47 H 6.652011 7.841444 3.442848 10.486287 7.718280 48 H 5.880060 6.795566 4.132836 11.228186 6.761232 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439169 1.547847 0.000000 14 C 4.696058 2.528905 1.560222 0.000000 15 C 5.866772 3.896899 2.549975 1.529058 0.000000 16 C 5.365714 2.892101 2.503824 1.499645 2.477762 17 C 7.054251 4.644504 4.772265 3.903892 4.682955 18 C 6.703037 4.263512 4.238445 3.656525 4.326037 19 C 10.730350 8.836006 8.881282 8.881461 9.192132 20 C 7.544388 5.242680 5.249884 4.912729 5.438209 21 C 8.531239 6.309908 6.508887 6.131036 6.725172 22 C 9.485344 7.381084 7.567878 7.321316 7.829445 23 C 9.563950 7.548650 7.585123 7.508341 7.869326 24 C 8.698357 6.686855 6.541518 6.558263 6.809029 25 C 7.652568 5.486686 5.287324 5.200096 5.508832 26 C 3.289520 2.527678 1.516853 2.516186 3.004279 27 C 4.022419 3.635817 2.525820 3.555064 3.568026 28 C 4.602954 4.770994 3.793498 4.696200 4.572142 29 C 4.614753 5.106148 4.334252 5.072557 5.081154 30 C 3.982061 4.384028 3.832056 4.406774 4.702420 31 C 3.266272 3.081947 2.546910 3.134034 3.707947 32 H 3.123128 4.454047 5.119055 6.635892 7.563713 33 H 1.077244 2.824390 3.702195 4.709053 5.898032 34 H 4.704341 2.636348 1.919525 2.479705 3.009579 35 H 4.634527 2.753616 2.157486 1.089612 2.153875 36 H 7.918901 5.584717 5.822013 4.936899 5.688628 37 H 8.707426 6.489348 6.815447 6.306801 7.009188 38 H 10.311633 8.253836 8.534826 8.253659 8.805337 39 H 9.001784 7.131138 6.870165 7.025389 7.144807 40 H 7.110116 4.980018 4.552566 4.566418 4.737510 41 H 4.530864 3.894654 2.722372 3.780401 3.654376 42 H 5.438137 6.153151 5.413603 6.115847 6.037411 43 H 4.437515 5.042201 4.676269 5.095360 5.453646 44 H 2.639333 1.086296 2.183238 2.663894 4.134569 45 H 3.272494 1.087351 2.157227 2.846416 4.213055 46 H 6.183513 4.174980 2.772046 2.157853 1.088361 47 H 6.752566 4.686186 3.498521 2.163478 1.088354 48 H 5.818322 4.236232 2.805391 2.165446 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715940 6.598199 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714137 3.015061 2.496367 3.708436 1.398893 22 C 5.964672 4.392389 3.763910 2.446757 2.417182 23 C 6.305755 5.195479 4.257333 1.427017 2.791368 24 C 5.521170 4.938339 3.753447 2.446555 2.417678 25 C 4.140534 3.761287 2.479084 3.709155 1.398278 26 C 3.835225 6.192017 5.722830 10.258403 6.734904 27 C 4.828151 7.187978 6.530395 10.534600 7.363238 28 C 6.071599 8.466956 7.874995 11.877494 8.739435 29 C 6.522905 8.911626 8.507899 12.899062 9.517993 30 C 5.829130 8.135024 7.910538 12.682442 9.047151 31 C 4.500064 6.781971 6.560210 11.426548 7.714734 32 H 7.059085 8.501066 7.732393 10.104226 8.038270 33 H 5.474204 7.182828 7.017728 11.440512 8.010856 34 H 2.470608 4.214454 3.203808 7.088412 3.803002 35 H 2.117625 4.259868 4.326762 9.774130 5.691203 36 H 3.478433 1.076107 2.207416 6.598728 2.934284 37 H 4.825376 2.718520 2.721964 4.570572 2.155799 38 H 6.851485 5.050290 4.634634 2.667511 3.396655 39 H 6.157527 5.876036 4.619403 2.667716 3.397221 40 H 3.756287 4.032604 2.677012 4.580307 2.144386 41 H 4.848021 7.102755 6.268857 9.801713 6.920724 42 H 7.580101 9.971388 9.579909 13.921389 10.586451 43 H 6.474546 8.684550 8.601583 13.555191 9.809009 44 H 3.044649 4.662579 4.599625 9.535494 5.744048 45 H 2.631690 3.929786 3.455141 7.854382 4.314491 46 H 2.745164 4.782454 4.140538 8.473162 5.014456 47 H 2.699101 4.526519 4.395808 9.382178 5.560860 48 H 3.427872 5.713626 5.374998 10.150586 6.475085 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421629 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015567 9.053937 8.999723 7.885244 6.674628 27 C 8.706755 9.619123 9.369614 8.139325 7.047017 28 C 10.083739 11.000611 10.733172 9.484542 8.413112 29 C 10.820436 11.834063 11.694415 10.505345 9.356619 30 C 10.279610 11.387091 11.407790 10.316691 9.085832 31 C 8.923611 10.050476 10.126586 9.085124 7.826126 32 H 8.965360 9.529028 9.243462 8.345557 7.704770 33 H 8.978254 10.028597 10.214821 9.380488 8.252733 34 H 5.149422 6.027777 5.844305 4.703566 3.518120 35 H 6.802450 8.064191 8.377853 7.511512 6.139678 36 H 2.909867 4.235156 5.267307 5.289008 4.294267 37 H 1.080595 2.125993 3.378670 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399719 3.862673 39 H 3.863039 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286577 9.087282 8.705635 7.418927 6.424045 42 H 11.895000 12.899967 12.734557 11.526079 10.397064 43 H 10.990444 12.148138 12.253608 11.212475 9.951779 44 H 6.707925 7.877687 8.206707 7.445622 6.197788 45 H 5.310368 6.355922 6.568147 5.796755 4.630977 46 H 6.362812 7.338530 7.212666 6.061724 4.842018 47 H 6.749255 7.894684 8.044699 7.085043 5.784468 48 H 7.780740 8.868365 8.852780 7.736741 6.467195 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390003 2.373277 2.711019 2.385951 1.380404 32 H 5.139016 5.138048 5.713468 6.260346 6.255890 33 H 3.393464 4.306856 4.736440 4.447887 3.557574 34 H 3.181755 3.591553 4.973209 5.854979 5.614919 35 H 2.709641 3.938198 4.876653 4.949766 4.038842 36 H 7.235001 8.256657 9.528900 9.938488 9.113454 37 H 8.326211 9.154284 10.513633 11.135709 10.472681 38 H 10.034540 10.646556 12.028950 12.830338 12.335226 39 H 8.101295 8.173121 9.470031 10.584977 10.536365 40 H 5.845859 6.097964 7.446171 8.444960 8.270384 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140641 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898799 4.197547 5.176109 5.236884 4.263342 45 H 3.443766 4.433337 5.668862 6.124763 5.451777 46 H 3.360044 3.611774 4.716673 5.485283 5.324359 47 H 3.995972 4.611114 5.522660 5.913016 5.448153 48 H 2.664148 3.038906 3.795325 4.214935 3.949905 31 32 33 34 35 31 C 0.000000 32 H 5.718139 0.000000 33 H 2.931727 4.152732 0.000000 34 H 4.416221 5.387801 5.245918 0.000000 35 H 2.804194 7.004716 4.399329 3.488920 0.000000 36 H 7.763600 9.348456 8.016960 5.250820 5.199751 37 H 9.098600 9.414082 9.050785 5.696951 6.828779 38 H 10.984066 10.350262 10.832969 7.057772 8.936616 39 H 9.377547 8.349940 9.752983 4.964088 8.038099 40 H 7.067433 7.169666 7.724801 2.691297 5.585028 41 H 3.358316 5.064814 5.006096 3.154310 4.414027 42 H 3.376734 6.943986 5.221649 6.904317 5.947109 43 H 2.129375 6.934652 3.784794 6.532455 4.530395 44 H 2.971873 5.153341 2.541454 3.533677 2.451237 45 H 4.131009 4.682114 3.705324 2.395313 3.255533 46 H 4.353273 7.438464 6.391726 2.553102 3.054028 47 H 4.500957 8.579763 6.691612 3.837542 2.508617 48 H 3.199582 7.595483 5.774718 3.652755 2.478190 36 37 38 39 40 36 H 0.000000 37 H 2.263695 0.000000 38 H 4.686246 2.449370 0.000000 39 H 6.303977 4.943485 4.291451 0.000000 40 H 4.768685 4.285771 4.942301 2.466036 0.000000 41 H 8.176009 8.844886 10.138413 7.348747 5.422998 42 H 10.993691 12.213715 13.901015 11.567000 9.466482 43 H 9.610217 11.098945 13.062591 11.485906 9.182580 44 H 5.522611 6.719338 8.685095 7.983266 5.777329 45 H 4.826428 5.502916 7.206480 6.318612 4.272363 46 H 5.800070 6.802256 8.358610 6.287294 3.970771 47 H 5.429687 6.936712 8.818385 7.499634 5.132940 48 H 6.718211 8.072454 9.857071 7.990520 5.625098 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657504 6.246349 4.715467 0.000000 45 H 4.478288 7.181646 6.118511 1.767101 0.000000 46 H 3.371590 6.436956 6.187937 4.651610 4.331816 47 H 4.720294 6.816465 6.074751 4.766778 4.906352 48 H 3.315856 5.104036 4.705320 4.427656 4.776919 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389122 0.0704132 0.0657428 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6405922353 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6007403930 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1665. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 3400 3324. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1665. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3052 759. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000097 0.000005673 0.000002206 2 9 0.000002868 0.000004292 0.000002012 3 9 -0.000002743 -0.000002379 -0.000001241 4 8 -0.000001062 -0.000001363 -0.000000572 5 7 0.000004550 -0.000001314 0.000000161 6 7 0.000004609 -0.000003690 -0.000000816 7 7 0.000007374 -0.000003132 -0.000000248 8 7 -0.000001448 0.000001270 0.000000316 9 7 -0.000003628 -0.000007439 -0.000003326 10 6 0.000006197 -0.000004592 -0.000001083 11 6 0.000006463 -0.000000912 0.000000311 12 6 0.000003115 0.000000586 0.000000605 13 6 0.000000253 0.000000894 0.000000360 14 6 -0.000001085 0.000003164 0.000001078 15 6 -0.000004033 0.000003349 0.000000801 16 6 -0.000000927 0.000003098 0.000001090 17 6 -0.000000207 0.000004029 0.000001545 18 6 -0.000001139 0.000001642 0.000000496 19 6 -0.000003180 -0.000005898 -0.000002596 20 6 -0.000001641 -0.000000223 -0.000000293 21 6 -0.000000847 -0.000000058 -0.000000131 22 6 -0.000001439 -0.000001826 -0.000000891 23 6 -0.000002680 -0.000003964 -0.000001854 24 6 -0.000003474 -0.000004191 -0.000002134 25 6 -0.000002879 -0.000002367 -0.000001248 26 6 0.000000159 0.000000853 0.000000312 27 6 -0.000001263 -0.000000851 -0.000000457 28 6 -0.000001338 -0.000000715 -0.000000521 29 6 -0.000000056 0.000001031 0.000000414 30 6 0.000001358 0.000002723 0.000001256 31 6 0.000001484 0.000002577 0.000001118 32 1 0.000006546 -0.000006661 -0.000001735 33 1 0.000006837 0.000000884 0.000001189 34 1 -0.000001318 -0.000001135 -0.000000675 35 1 -0.000000108 0.000004735 0.000001816 36 1 0.000000127 0.000004808 0.000001875 37 1 0.000000155 0.000001570 0.000000620 38 1 -0.000000785 -0.000001707 -0.000000756 39 1 -0.000004409 -0.000005836 -0.000002784 40 1 -0.000003505 -0.000002531 -0.000001390 41 1 -0.000002276 -0.000002232 -0.000001125 42 1 -0.000000164 0.000001059 0.000000391 43 1 0.000002407 0.000004152 0.000001894 44 1 0.000004100 0.000002316 0.000001420 45 1 0.000003131 0.000000037 0.000000396 46 1 -0.000005030 0.000001770 0.000000055 47 1 -0.000004966 0.000005025 0.000001323 48 1 -0.000004201 0.000003477 0.000000818 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007439 RMS 0.000002782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000143 RMS 0.000000031 Search for a local minimum. Step number 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= -1.00D-11 DEPred=-1.47D-11 R= 6.79D-01 Trust test= 6.79D-01 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00213 0.00232 0.00285 0.00349 0.00692 Eigenvalues --- 0.00843 0.01136 0.01352 0.01687 0.01772 Eigenvalues --- 0.01826 0.01890 0.01957 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02241 Eigenvalues --- 0.02252 0.02257 0.02273 0.02282 0.02285 Eigenvalues --- 0.02299 0.02313 0.02316 0.02325 0.02546 Eigenvalues --- 0.02586 0.02666 0.03176 0.03833 0.04722 Eigenvalues --- 0.04836 0.04971 0.05385 0.05452 0.05597 Eigenvalues --- 0.05697 0.05943 0.05980 0.06546 0.06945 Eigenvalues --- 0.07560 0.08293 0.08474 0.09610 0.12749 Eigenvalues --- 0.14953 0.15537 0.15797 0.15899 0.15986 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16028 0.16080 0.16168 0.16465 0.17109 Eigenvalues --- 0.19195 0.19496 0.20803 0.22056 0.22272 Eigenvalues --- 0.22825 0.22896 0.23117 0.23637 0.24047 Eigenvalues --- 0.24272 0.24663 0.24950 0.25000 0.25086 Eigenvalues --- 0.25243 0.25710 0.25851 0.26440 0.26480 Eigenvalues --- 0.29508 0.30041 0.30550 0.31360 0.32585 Eigenvalues --- 0.33723 0.34180 0.34840 0.34952 0.34997 Eigenvalues --- 0.35070 0.35135 0.35374 0.35847 0.35950 Eigenvalues --- 0.35988 0.36003 0.36041 0.36083 0.36181 Eigenvalues --- 0.36408 0.36494 0.36624 0.37219 0.38507 Eigenvalues --- 0.39190 0.40296 0.41483 0.42366 0.42918 Eigenvalues --- 0.43230 0.43869 0.46112 0.46317 0.46898 Eigenvalues --- 0.47116 0.47360 0.47630 0.48016 0.48323 Eigenvalues --- 0.48839 0.49469 0.50599 0.52197 0.52789 Eigenvalues --- 0.53480 0.53828 0.54572 0.55810 0.60180 Eigenvalues --- 0.63654 0.67480 1.29097 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-2.76256654D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.12545157D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004030 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 0.00000 0.00000 0.00000 0.00000 3.27146 R2 3.23498 0.00000 0.00000 0.00000 0.00000 3.23498 R3 2.56207 0.00000 0.00000 0.00000 0.00000 2.56207 R4 2.53989 -0.00000 0.00000 -0.00000 -0.00000 2.53989 R5 2.65512 0.00000 0.00000 -0.00000 -0.00000 2.65512 R6 1.83791 -0.00000 0.00000 -0.00000 -0.00000 1.83791 R7 2.54863 0.00000 0.00000 0.00000 0.00000 2.54863 R8 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R9 2.72579 -0.00000 0.00000 -0.00000 -0.00000 2.72579 R10 2.49241 0.00000 0.00000 -0.00000 -0.00000 2.49241 R11 2.56234 -0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49187 -0.00000 0.00000 -0.00000 -0.00000 2.49187 R13 2.45953 -0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19096 -0.00000 0.00000 -0.00000 -0.00000 2.19096 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92501 -0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05480 0.00000 0.00000 0.00000 0.00000 2.05480 R21 2.94839 0.00000 0.00000 0.00000 0.00000 2.94839 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05907 -0.00000 0.00000 -0.00000 -0.00000 2.05907 R26 2.05670 -0.00000 0.00000 -0.00000 -0.00000 2.05670 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58397 -0.00000 0.00000 -0.00000 -0.00000 2.58397 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69667 0.00000 0.00000 0.00000 0.00000 2.69667 R33 2.64352 -0.00000 0.00000 -0.00000 -0.00000 2.64352 R34 2.64236 0.00000 0.00000 0.00000 0.00000 2.64236 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R38 2.04119 -0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64087 0.00000 0.00000 0.00000 0.00000 2.64087 R40 2.61221 -0.00000 0.00000 -0.00000 -0.00000 2.61221 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62874 -0.00000 0.00000 0.00000 0.00000 2.62874 R44 2.62672 -0.00000 0.00000 -0.00000 -0.00000 2.62672 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 -0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 -0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85433 -0.00000 0.00000 0.00000 0.00000 1.85433 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12737 0.00000 0.00000 -0.00000 -0.00000 2.12737 A5 2.23743 0.00000 0.00000 0.00000 0.00000 2.23743 A6 1.78478 0.00000 0.00000 0.00000 0.00000 1.78478 A7 1.78531 0.00000 0.00000 0.00000 0.00000 1.78531 A8 1.95806 0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01154 -0.00000 0.00000 -0.00000 -0.00000 2.01154 A10 2.12122 -0.00000 0.00000 0.00000 0.00000 2.12122 A11 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13895 -0.00000 0.00000 -0.00000 -0.00000 2.13894 A14 2.21680 -0.00000 0.00000 0.00000 0.00000 2.21680 A15 1.97138 0.00000 0.00000 -0.00000 -0.00000 1.97138 A16 1.87805 0.00000 0.00000 0.00000 0.00000 1.87805 A17 1.88557 -0.00000 0.00000 -0.00000 -0.00000 1.88557 A18 1.93271 -0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89845 0.00000 0.00000 0.00000 0.00000 1.89846 A21 1.91363 0.00000 0.00000 -0.00000 -0.00000 1.91363 A22 1.92781 0.00000 0.00000 0.00000 0.00000 1.92782 A23 1.86737 -0.00000 0.00000 0.00000 0.00000 1.86737 A24 1.90082 -0.00000 0.00000 -0.00000 -0.00000 1.90082 A25 1.93953 0.00000 0.00000 0.00000 0.00000 1.93953 A26 1.91474 0.00000 0.00000 -0.00000 -0.00000 1.91474 A27 1.94185 0.00000 0.00000 0.00000 0.00000 1.94185 A28 1.91654 -0.00000 0.00000 -0.00000 -0.00000 1.91654 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87955 A30 1.91611 -0.00000 0.00000 0.00000 0.00000 1.91611 A31 1.91165 0.00000 0.00000 0.00000 0.00000 1.91165 A32 1.89729 0.00000 0.00000 0.00000 0.00000 1.89729 A33 1.91840 -0.00000 0.00000 0.00000 0.00000 1.91840 A34 1.92619 -0.00000 0.00000 -0.00000 -0.00000 1.92619 A35 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A36 1.89860 0.00000 0.00000 -0.00000 -0.00000 1.89860 A37 1.89715 -0.00000 0.00000 -0.00000 -0.00000 1.89715 A38 1.89412 -0.00000 0.00000 0.00000 0.00000 1.89412 A39 1.98586 -0.00000 0.00000 0.00000 0.00000 1.98586 A40 2.15092 0.00000 0.00000 0.00000 0.00000 2.15092 A41 2.14637 -0.00000 0.00000 -0.00000 -0.00000 2.14637 A42 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A43 2.10526 0.00000 0.00000 0.00000 0.00000 2.10526 A44 2.24839 -0.00000 0.00000 -0.00000 -0.00000 2.24838 A45 1.98930 0.00000 0.00000 0.00000 0.00000 1.98931 A46 2.08563 -0.00000 0.00000 -0.00000 -0.00000 2.08563 A47 2.20822 -0.00000 0.00000 0.00000 0.00000 2.20822 A48 2.11560 -0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.09200 -0.00000 0.00000 -0.00000 -0.00000 2.09200 A50 2.07558 0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09869 -0.00000 0.00000 -0.00000 -0.00000 2.09869 A53 2.07607 -0.00000 0.00000 0.00000 0.00000 2.07607 A54 2.08995 -0.00000 0.00000 -0.00000 -0.00000 2.08995 A55 2.09985 0.00000 0.00000 0.00000 0.00000 2.09985 A56 2.09336 -0.00000 0.00000 -0.00000 -0.00000 2.09336 A57 2.09376 0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09498 -0.00000 0.00000 -0.00000 -0.00000 2.09498 A59 2.09444 -0.00000 0.00000 0.00000 0.00000 2.09444 A60 2.08976 -0.00000 0.00000 -0.00000 -0.00000 2.08976 A61 2.09333 -0.00000 0.00000 -0.00000 -0.00000 2.09333 A62 2.10009 0.00000 0.00000 0.00000 0.00000 2.10009 A63 2.10828 -0.00000 0.00000 -0.00000 -0.00000 2.10828 A64 2.08217 0.00000 0.00000 -0.00000 -0.00000 2.08217 A65 2.09272 -0.00000 0.00000 0.00000 0.00000 2.09272 A66 2.10367 0.00000 0.00000 -0.00000 -0.00000 2.10367 A67 2.13468 -0.00000 0.00000 0.00000 0.00000 2.13468 A68 2.04482 -0.00000 0.00000 -0.00000 -0.00000 2.04482 A69 2.08939 -0.00000 0.00000 0.00000 0.00000 2.08939 A70 2.09042 -0.00000 0.00000 -0.00000 -0.00000 2.09042 A71 2.10338 0.00000 0.00000 0.00000 0.00000 2.10338 A72 2.06839 0.00000 0.00000 0.00000 0.00000 2.06839 A73 2.07459 -0.00000 0.00000 -0.00000 -0.00000 2.07459 A74 2.14020 -0.00000 0.00000 -0.00000 -0.00000 2.14020 A75 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 A76 2.09992 -0.00000 0.00000 -0.00000 -0.00000 2.09992 A77 2.12063 0.00000 0.00000 0.00000 0.00000 2.12063 A78 2.07782 -0.00000 0.00000 -0.00000 -0.00000 2.07782 A79 2.12174 0.00000 0.00000 0.00000 0.00000 2.12174 A80 2.08362 -0.00000 0.00000 -0.00000 -0.00000 2.08362 A81 2.07383 -0.00000 0.00000 0.00000 0.00000 2.07383 A82 2.05767 -0.00000 0.00000 -0.00000 -0.00000 2.05767 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 A85 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D1 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D2 3.13292 0.00000 0.00000 0.00001 0.00001 3.13292 D3 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D4 -3.12095 0.00000 0.00000 0.00000 0.00000 -3.12094 D5 1.24344 -0.00000 0.00000 0.00001 0.00001 1.24345 D6 -0.85140 0.00000 0.00000 0.00001 0.00001 -0.85139 D7 -2.93464 0.00000 0.00000 0.00001 0.00001 -2.93463 D8 0.00645 0.00000 0.00000 0.00000 0.00000 0.00645 D9 3.07608 0.00000 0.00000 0.00000 0.00000 3.07608 D10 -0.00818 -0.00000 0.00000 -0.00000 -0.00000 -0.00818 D11 -3.13728 -0.00000 0.00000 0.00000 0.00000 -3.13728 D12 -3.07202 -0.00000 0.00000 0.00000 0.00000 -3.07202 D13 0.08207 0.00000 0.00000 0.00000 0.00000 0.08207 D14 -1.34768 -0.00000 0.00000 -0.00003 -0.00003 -1.34771 D15 2.79692 -0.00000 0.00000 -0.00003 -0.00003 2.79689 D16 0.74993 -0.00000 0.00000 -0.00003 -0.00003 0.74990 D17 1.70771 -0.00000 0.00000 -0.00003 -0.00003 1.70768 D18 -0.43088 -0.00000 0.00000 -0.00003 -0.00003 -0.43091 D19 -2.47787 -0.00000 0.00000 -0.00003 -0.00003 -2.47790 D20 -0.00287 -0.00000 0.00000 -0.00000 -0.00000 -0.00287 D21 3.13049 -0.00000 0.00000 -0.00000 -0.00000 3.13049 D22 -0.00180 0.00000 0.00000 0.00000 0.00000 -0.00180 D23 -3.13501 0.00000 0.00000 0.00000 0.00000 -3.13501 D24 0.00589 0.00000 0.00000 -0.00000 -0.00000 0.00589 D25 3.13429 -0.00000 0.00000 -0.00000 -0.00000 3.13429 D26 -0.00628 -0.00000 0.00000 0.00000 0.00000 -0.00628 D27 -3.13868 -0.00000 0.00000 -0.00001 -0.00001 -3.13869 D28 0.01062 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 3.13376 D102 -0.00917 -0.00000 0.00000 -0.00000 -0.00000 -0.00917 D103 -0.00150 0.00000 0.00000 -0.00000 -0.00000 -0.00150 D104 3.13876 -0.00000 0.00000 -0.00000 -0.00000 3.13875 D105 0.02865 0.00000 0.00000 0.00000 0.00000 0.02865 D106 -3.13394 -0.00000 0.00000 0.00000 0.00000 -3.13394 D107 -3.11940 0.00000 0.00000 0.00000 0.00000 -3.11940 D108 0.00120 -0.00000 0.00000 -0.00000 -0.00000 0.00120 D109 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D110 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D111 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D112 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D113 -3.13827 0.00000 0.00000 0.00000 0.00000 -3.13827 D114 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D115 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D116 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D117 -0.00453 0.00000 0.00000 -0.00000 -0.00000 -0.00453 D118 3.13423 0.00000 0.00000 -0.00000 -0.00000 3.13423 D119 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12265 -0.00000 0.00000 -0.00000 -0.00000 3.12265 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000219 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.935945D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902559 8.103165 6.706898 2 9 0 -1.698144 11.030764 3.033309 3 9 0 2.321061 9.169924 -0.074330 4 8 0 1.177346 8.315352 4.492192 5 7 0 1.079662 11.286624 4.980822 6 7 0 2.365379 11.070326 5.325894 7 7 0 2.158756 13.024922 4.211952 8 7 0 -0.480471 7.326286 6.511768 9 7 0 3.576952 4.014938 12.028662 10 6 0 2.968334 12.140035 4.844498 11 6 0 0.977427 12.448238 4.315439 12 6 0 0.046903 10.313786 5.240812 13 6 0 0.063490 9.133611 4.239442 14 6 0 -1.258089 8.319201 4.395837 15 6 0 -1.262394 7.089513 3.487065 16 6 0 -1.427846 7.895335 5.824282 17 6 0 -2.170507 7.374878 8.072266 18 6 0 -0.877181 7.027859 7.795471 19 6 0 2.820676 4.525113 11.313123 20 6 0 0.069115 6.385340 8.712503 21 6 0 -0.209278 6.270939 10.078633 22 6 0 0.686438 5.660016 10.934120 23 6 0 1.889786 5.153197 10.432593 24 6 0 2.181270 5.264679 9.070394 25 6 0 1.275631 5.875344 8.223213 26 6 0 0.192689 9.629690 2.811837 27 6 0 1.221298 9.171736 1.994939 28 6 0 1.317615 9.628088 0.693559 29 6 0 0.423887 10.533468 0.153337 30 6 0 -0.604502 11.000350 0.960155 31 6 0 -0.698088 10.542382 2.259009 32 1 0 4.028999 12.289409 4.960892 33 1 0 0.037746 12.824078 3.946390 34 1 0 0.992103 7.854252 5.328248 35 1 0 -2.085126 8.974984 4.125260 36 1 0 -2.727340 7.232238 8.981990 37 1 0 -1.127406 6.672892 10.482564 38 1 0 0.464631 5.578247 11.988084 39 1 0 3.110514 4.872004 8.683985 40 1 0 1.494768 5.956430 7.169149 41 1 0 1.937718 8.464936 2.381633 42 1 0 0.534351 10.864927 -0.868192 43 1 0 -1.329104 11.713523 0.596336 44 1 0 -0.907569 10.831505 5.209354 45 1 0 0.199079 9.920997 6.243255 46 1 0 -0.411923 6.452174 3.721640 47 1 0 -2.177883 6.517979 3.627582 48 1 0 -1.197570 7.387337 2.442091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849403 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647103 4.215477 4.784506 0.000000 5 N 5.382548 3.402128 5.619257 3.012766 0.000000 6 N 6.201805 4.665804 5.725025 3.113899 1.348677 7 N 7.487680 4.499060 5.767111 4.818896 2.185701 8 N 2.551103 5.225473 7.390823 2.793796 4.523504 9 N 9.328388 12.568406 13.214899 9.002780 10.430049 10 C 7.364254 5.127076 5.782334 4.237919 2.077012 11 C 6.297065 3.288126 5.641167 4.141492 1.342585 12 C 3.966809 2.903845 5.893297 2.414969 1.442428 13 C 3.993445 2.856099 4.868940 1.405029 2.493534 14 C 2.844636 3.066384 5.789339 2.437343 3.822680 15 C 3.752993 3.991144 5.463771 2.909517 5.033117 16 C 1.731180 4.206365 7.104401 2.955994 4.301146 17 C 1.711879 6.243374 9.474355 4.990946 5.951670 18 C 2.538391 6.274984 8.760763 4.097606 5.467043 19 C 8.171608 11.458558 12.308451 7.974431 9.425879 20 C 3.975452 7.546947 9.488603 4.771178 6.242533 21 C 4.688220 8.631874 10.857687 6.108246 7.266783 22 C 6.059644 9.846522 11.669508 6.985001 8.200921 23 C 6.749050 10.107841 11.256799 6.767212 8.246032 24 C 6.283982 9.205650 9.944670 5.592352 7.362198 25 C 4.971888 7.896632 8.988681 4.459127 6.311375 26 C 5.204069 2.363748 3.615427 2.349602 2.869956 27 C 6.352212 3.613493 2.343365 2.640378 3.661735 28 C 7.503033 4.066538 1.344051 4.021513 4.603041 29 C 7.740851 3.611724 2.347415 4.930862 4.929695 30 C 6.833726 2.344130 3.602712 4.781159 4.368538 31 C 5.531111 1.355791 4.055043 3.669335 3.335049 32 H 8.283699 6.172514 6.164552 4.913730 3.115215 33 H 6.209091 2.657632 5.893434 4.682436 2.125889 34 H 4.138964 4.753357 5.717077 0.972583 3.451021 35 H 2.844841 2.359734 6.090077 3.348653 4.011427 36 H 2.442388 7.132661 10.547886 6.047974 6.851324 37 H 4.410499 8.649173 11.383106 6.625263 7.511780 38 H 6.753081 10.704930 12.721962 8.011748 9.059004 39 H 7.106780 9.642803 9.787922 5.758898 7.680177 40 H 4.915143 7.283456 7.967264 3.582090 5.776855 41 H 6.501313 4.497515 2.583741 2.248332 3.931153 42 H 8.764798 4.498138 2.587583 5.970553 5.889496 43 H 7.269761 2.557575 4.499266 5.745220 5.020768 44 H 3.696818 2.323765 6.411101 3.345478 2.051449 45 H 3.624864 3.890346 6.706623 2.569304 2.057692 46 H 4.223838 4.805378 5.409691 2.567286 5.213662 47 H 3.538384 4.576957 6.401364 3.903288 5.931511 48 H 4.648438 3.724873 4.678756 3.271751 5.180288 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850052 6.687984 0.000000 9 N 9.806810 12.012163 7.606827 0.000000 10 C 1.318929 1.355934 6.151929 10.862773 0.000000 11 C 2.201379 1.318640 5.760531 11.720575 2.082932 12 C 2.440272 3.587302 3.289166 9.910179 3.467998 13 C 3.198427 4.419638 2.953943 9.960782 4.224073 14 C 4.643621 5.818287 2.463277 10.008212 5.715131 15 C 5.691125 6.889035 3.133096 10.287427 6.726771 16 C 4.971671 6.463435 1.301527 8.865653 6.189011 17 C 6.463216 8.097379 2.300812 7.744388 7.715756 18 C 5.740605 7.617302 1.376347 6.843749 7.044897 19 C 8.882231 11.095563 6.465072 1.159408 9.992594 20 C 6.220212 8.288884 2.455739 5.377791 7.515547 21 C 7.228520 9.254286 3.729588 4.819511 8.481726 22 C 7.971355 10.079539 4.867785 3.501339 9.180479 23 C 7.830517 10.036572 5.070829 2.586426 9.011436 24 C 6.910913 9.155673 4.228671 3.501590 8.108526 25 C 6.047301 8.245398 2.849240 4.820646 7.316236 26 C 3.621671 4.165735 4.410023 11.310550 4.258844 27 C 4.001103 4.543239 5.167538 11.524637 4.470225 28 C 4.963505 4.962367 6.510220 12.848993 5.124943 29 C 5.550941 5.068478 7.178685 13.908860 5.573352 30 C 5.280602 4.723205 6.658419 13.740174 5.399273 31 C 4.366845 4.258937 5.336346 12.503183 4.762341 32 H 2.094521 2.144691 6.882814 10.891492 1.077437 33 H 3.224369 2.146985 6.088960 12.467961 3.140519 34 H 3.497003 5.416921 1.961617 8.143545 4.744201 35 H 5.063495 5.866860 3.314897 10.914437 6.006023 36 H 7.350765 8.954461 3.340548 7.705668 8.581725 37 H 7.624187 9.511453 4.075865 5.620153 8.857344 38 H 8.840846 10.899140 5.825710 3.483120 10.017805 39 H 7.088808 9.347459 4.861810 3.484106 8.221079 40 H 5.505224 7.690870 2.492032 5.632029 6.768484 41 H 3.954696 4.918577 4.919570 10.749639 4.542490 42 H 6.462318 5.754314 8.247161 14.916723 6.339164 43 H 6.035861 5.192072 7.413526 14.629958 6.057785 44 H 3.283718 3.899774 3.763677 10.633884 4.107066 45 H 2.618275 4.195340 2.695629 8.930985 3.814370 46 H 5.622666 7.074590 2.924651 9.531938 6.711089 47 H 6.652019 7.841443 3.442832 10.486252 7.718286 48 H 5.880080 6.795565 4.132823 11.228156 6.761247 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439158 1.547846 0.000000 14 C 4.696056 2.528904 1.560223 0.000000 15 C 5.866765 3.896899 2.549975 1.529057 0.000000 16 C 5.365713 2.892097 2.503822 1.499645 2.477763 17 C 7.054234 4.644483 4.772255 3.903893 4.682966 18 C 6.703037 4.263512 4.238442 3.656524 4.326032 19 C 10.730380 8.836035 8.881289 8.881456 9.192105 20 C 7.544397 5.242692 5.249885 4.912727 5.438196 21 C 8.531219 6.309893 6.508874 6.131031 6.725168 22 C 9.485335 7.381080 7.567869 7.321311 7.829434 23 C 9.563974 7.548675 7.585128 7.508337 7.869303 24 C 8.698411 6.686906 6.541538 6.558260 6.808994 25 C 7.652618 5.486735 5.287345 5.200094 5.508800 26 C 3.289506 2.527679 1.516853 2.516186 3.004279 27 C 4.022394 3.635818 2.525820 3.555065 3.568027 28 C 4.602932 4.770995 3.793498 4.696201 4.572142 29 C 4.614741 5.106151 4.334252 5.072557 5.081152 30 C 3.982061 4.384030 3.832056 4.406773 4.702418 31 C 3.266273 3.081949 2.546910 3.134034 3.707946 32 H 3.123128 4.454047 5.119064 6.635898 7.563724 33 H 1.077244 2.824390 3.702174 4.709046 5.898015 34 H 4.704328 2.636353 1.919526 2.479703 3.009574 35 H 4.634533 2.753615 2.157487 1.089612 2.153875 36 H 7.918879 5.584691 5.822002 4.936900 5.688641 37 H 8.707375 6.489305 6.815419 6.306794 7.009194 38 H 10.311606 8.253818 8.534810 8.253654 8.805332 39 H 9.001865 7.131209 6.870197 7.025387 7.144764 40 H 7.110195 4.980095 4.552606 4.566417 4.737464 41 H 4.530834 3.894654 2.722372 3.780402 3.654378 42 H 5.438126 6.153153 5.413603 6.115846 6.037409 43 H 4.437523 5.042203 4.676269 5.095359 5.453644 44 H 2.639340 1.086296 2.183238 2.663897 4.134572 45 H 3.272498 1.087351 2.157226 2.846409 4.213050 46 H 6.183500 4.174979 2.772047 2.157853 1.088361 47 H 6.752562 4.686185 3.498522 2.163477 1.088354 48 H 5.818313 4.236232 2.805391 2.165446 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715938 6.598199 5.684343 0.000000 20 C 3.586473 2.530809 1.466033 4.218384 0.000000 21 C 4.714135 3.015064 2.496367 3.708436 1.398893 22 C 5.964670 4.392391 3.763910 2.446757 2.417182 23 C 6.305754 5.195478 4.257332 1.427018 2.791367 24 C 5.521169 4.938336 3.753446 2.446555 2.417678 25 C 4.140534 3.761284 2.479084 3.709155 1.398279 26 C 3.835224 6.192009 5.722827 10.258406 6.734904 27 C 4.828150 7.187972 6.530390 10.534594 7.363232 28 C 6.071598 8.466951 7.874991 11.877486 8.739429 29 C 6.522904 8.911622 8.507895 12.899060 9.517990 30 C 5.829129 8.135020 7.910537 12.682448 9.047152 31 C 4.500064 6.781965 6.560210 11.426556 7.714737 32 H 7.059071 8.501008 7.732357 10.104216 8.038239 33 H 5.474208 7.182828 7.017740 11.440554 8.010877 34 H 2.470605 4.214444 3.203801 7.088412 3.802997 35 H 2.117625 4.259869 4.326763 9.774130 5.691204 36 H 3.478434 1.076107 2.207416 6.598726 2.934283 37 H 4.825373 2.718526 2.721963 4.570573 2.155798 38 H 6.851483 5.050294 4.634634 2.667511 3.396655 39 H 6.157527 5.876032 4.619402 2.667716 3.397220 40 H 3.756286 4.032599 2.677010 4.580308 2.144386 41 H 4.848020 7.102748 6.268850 9.801700 6.920715 42 H 7.580100 9.971384 9.579905 13.921385 10.586447 43 H 6.474545 8.684546 8.601583 13.555200 9.809012 44 H 3.044655 4.662569 4.599636 9.535533 5.744071 45 H 2.631678 3.929751 3.455135 7.854419 4.314504 46 H 2.745162 4.782462 4.140529 8.473126 5.014436 47 H 2.699103 4.526538 4.395806 9.382146 5.560846 48 H 3.427872 5.713635 5.374994 10.150559 6.475072 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782773 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015554 9.053926 8.999725 7.885259 6.674643 27 C 8.706737 9.619107 9.369607 8.139331 7.047024 28 C 10.083722 11.000594 10.733164 9.484545 8.413117 29 C 10.820422 11.834050 11.694412 10.505353 9.356628 30 C 10.279599 11.387084 11.407794 10.316706 9.085846 31 C 8.923602 10.050470 10.126592 9.085142 7.826144 32 H 8.965280 9.528957 9.243445 8.345594 7.704804 33 H 8.978254 10.028607 10.214857 9.380545 8.252786 34 H 5.149403 6.027762 5.844303 4.703580 3.518137 35 H 6.802449 8.064190 8.377854 7.511514 6.139680 36 H 2.909872 4.235159 5.267306 5.289003 4.294262 37 H 1.080596 2.125994 3.378671 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399720 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383976 2.136478 1.079651 41 H 8.286556 9.087261 8.705623 7.418927 6.424048 42 H 11.894986 12.899954 12.734552 11.526084 10.397071 43 H 10.990436 12.148133 12.253615 11.212492 9.951796 44 H 6.707925 7.877697 8.206742 7.445678 6.197842 45 H 5.310348 6.355918 6.568178 5.796818 4.631038 46 H 6.362803 7.338513 7.212634 6.061679 4.841975 47 H 6.749259 7.894678 8.044671 7.084997 5.784424 48 H 7.780735 8.868353 8.852755 7.736707 6.467164 26 27 28 29 30 26 C 0.000000 27 C 1.391072 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390002 2.373276 2.711019 2.385951 1.380404 32 H 5.139049 5.138088 5.713525 6.260411 6.255949 33 H 3.393426 4.306804 4.736384 4.447837 3.557537 34 H 3.181755 3.591551 4.973207 5.854978 5.614919 35 H 2.709642 3.938199 4.876654 4.949766 4.038842 36 H 7.234993 8.256650 9.528895 9.938484 9.113449 37 H 8.326185 9.154257 10.513607 11.135685 10.472660 38 H 10.034523 10.646533 12.028927 12.830320 12.335212 39 H 8.101321 8.173137 9.470043 10.584993 10.536390 40 H 5.845889 6.097986 7.446188 8.444980 8.270409 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898795 4.197543 5.176104 5.236879 4.263338 45 H 3.443767 4.433341 5.668866 6.124766 5.451779 46 H 3.360045 3.611776 4.716673 5.485283 5.324359 47 H 3.995972 4.611114 5.522659 5.913013 5.448150 48 H 2.664147 3.038906 3.795324 4.214933 3.949903 31 32 33 34 35 31 C 0.000000 32 H 5.718183 0.000000 33 H 2.931697 4.152732 0.000000 34 H 4.416221 5.387793 5.245903 0.000000 35 H 2.804194 7.004728 4.399331 3.488919 0.000000 36 H 7.763593 9.348386 8.016959 5.250808 5.199753 37 H 9.098578 9.413960 9.050759 5.696921 6.828776 38 H 10.984054 10.350161 10.832965 7.057751 8.936615 39 H 9.377576 8.350026 9.753060 4.964115 8.038102 40 H 7.067463 7.169753 7.724874 2.691341 5.585031 41 H 3.358316 5.064842 5.006044 3.154308 4.414029 42 H 3.376734 6.944058 5.221599 6.904315 5.947109 43 H 2.129375 6.934714 3.784769 6.532455 4.530394 44 H 2.971869 5.153340 2.541465 3.533685 2.451239 45 H 4.131010 4.682106 3.705333 2.395321 3.255525 46 H 4.353272 7.438471 6.391704 2.553096 3.054028 47 H 4.500955 8.579772 6.691602 3.837538 2.508617 48 H 3.199580 7.595505 5.774694 3.652749 2.478192 36 37 38 39 40 36 H 0.000000 37 H 2.263709 0.000000 38 H 4.686252 2.449371 0.000000 39 H 6.303971 4.943486 4.291451 0.000000 40 H 4.768676 4.285771 4.942301 2.466038 0.000000 41 H 8.176002 8.844857 10.138385 7.348758 5.423017 42 H 10.993687 12.213692 13.900996 11.567015 9.466499 43 H 9.610212 11.098926 13.062581 11.485933 9.182606 44 H 5.522597 6.719311 8.685093 7.983339 5.777403 45 H 4.826388 5.502862 7.206459 6.318698 4.272456 46 H 5.800081 6.802259 8.358600 6.287238 3.970711 47 H 5.429711 6.936734 8.818388 7.499572 5.132874 48 H 6.718224 8.072457 9.857064 7.990477 5.625056 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517424 0.000000 44 H 4.657500 6.246344 4.715462 0.000000 45 H 4.478292 7.181650 6.118512 1.767102 0.000000 46 H 3.371594 6.436955 6.187936 4.651613 4.331813 47 H 4.720296 6.816462 6.074747 4.766782 4.906345 48 H 3.315857 5.104034 4.705317 4.427657 4.776915 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389121 0.0704131 0.0657429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6404929151 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6006410760 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1665. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2237 256. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1665. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2606 29. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000133 0.000005610 0.000002183 2 9 0.000002912 0.000004264 0.000001976 3 9 -0.000002679 -0.000002413 -0.000001284 4 8 -0.000000974 -0.000001266 -0.000000718 5 7 0.000004919 -0.000001125 0.000000065 6 7 0.000004558 -0.000003761 -0.000000893 7 7 0.000007328 -0.000002999 -0.000000262 8 7 -0.000001454 0.000001253 0.000000264 9 7 -0.000003644 -0.000007413 -0.000003308 10 6 0.000006150 -0.000004730 -0.000001018 11 6 0.000006299 -0.000001023 0.000000473 12 6 0.000003140 0.000000589 0.000000625 13 6 0.000000146 0.000000644 0.000000280 14 6 -0.000001084 0.000003232 0.000001085 15 6 -0.000004048 0.000003385 0.000000797 16 6 -0.000000916 0.000003188 0.000001130 17 6 -0.000000327 0.000003987 0.000001483 18 6 -0.000001054 0.000001732 0.000000555 19 6 -0.000003172 -0.000005881 -0.000002649 20 6 -0.000001614 -0.000000273 -0.000000299 21 6 -0.000000906 -0.000000036 -0.000000118 22 6 -0.000001415 -0.000001902 -0.000000880 23 6 -0.000002651 -0.000003990 -0.000001879 24 6 -0.000003374 -0.000004202 -0.000002011 25 6 -0.000002926 -0.000002321 -0.000001283 26 6 0.000000195 0.000000845 0.000000362 27 6 -0.000001259 -0.000000852 -0.000000456 28 6 -0.000001358 -0.000000725 -0.000000382 29 6 -0.000000034 0.000001031 0.000000357 30 6 0.000001334 0.000002765 0.000001236 31 6 0.000001377 0.000002659 0.000001212 32 1 0.000006569 -0.000006667 -0.000001767 33 1 0.000006825 0.000000917 0.000001195 34 1 -0.000001355 -0.000001243 -0.000000544 35 1 -0.000000104 0.000004730 0.000001803 36 1 0.000000104 0.000004839 0.000001865 37 1 0.000000157 0.000001507 0.000000611 38 1 -0.000000805 -0.000001720 -0.000000744 39 1 -0.000004418 -0.000005800 -0.000002783 40 1 -0.000003483 -0.000002502 -0.000001401 41 1 -0.000002293 -0.000002245 -0.000001160 42 1 -0.000000178 0.000001071 0.000000374 43 1 0.000002428 0.000004144 0.000001892 44 1 0.000004025 0.000002347 0.000001387 45 1 0.000003104 0.000000089 0.000000426 46 1 -0.000005000 0.000001752 0.000000067 47 1 -0.000004960 0.000005019 0.000001320 48 1 -0.000004221 0.000003491 0.000000821 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007413 RMS 0.000002781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000157 RMS 0.000000035 Search for a local minimum. Step number 73 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 73 DE= 2.27D-12 DEPred=-1.94D-11 R=-1.17D-01 Trust test=-1.17D-01 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00165 0.00235 0.00313 0.00356 0.00690 Eigenvalues --- 0.00846 0.01142 0.01361 0.01688 0.01774 Eigenvalues --- 0.01829 0.01896 0.01958 0.02112 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02242 Eigenvalues --- 0.02253 0.02257 0.02273 0.02282 0.02286 Eigenvalues --- 0.02299 0.02313 0.02317 0.02325 0.02556 Eigenvalues --- 0.02586 0.02673 0.03175 0.03853 0.04725 Eigenvalues --- 0.04838 0.04973 0.05388 0.05455 0.05598 Eigenvalues --- 0.05697 0.05964 0.05986 0.06553 0.07004 Eigenvalues --- 0.07571 0.08319 0.08488 0.09614 0.12761 Eigenvalues --- 0.14970 0.15571 0.15819 0.15899 0.15987 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16016 Eigenvalues --- 0.16028 0.16081 0.16168 0.16476 0.17106 Eigenvalues --- 0.19204 0.19501 0.20833 0.22056 0.22271 Eigenvalues --- 0.22849 0.22899 0.23126 0.23641 0.24044 Eigenvalues --- 0.24278 0.24666 0.24949 0.25002 0.25081 Eigenvalues --- 0.25244 0.25704 0.25860 0.26466 0.26511 Eigenvalues --- 0.29549 0.30044 0.30561 0.31382 0.32593 Eigenvalues --- 0.33729 0.34163 0.34853 0.34956 0.34998 Eigenvalues --- 0.35074 0.35140 0.35380 0.35849 0.35950 Eigenvalues --- 0.35988 0.36004 0.36040 0.36086 0.36186 Eigenvalues --- 0.36409 0.36494 0.36625 0.37221 0.38511 Eigenvalues --- 0.39209 0.40290 0.41490 0.42366 0.42923 Eigenvalues --- 0.43255 0.43872 0.46114 0.46312 0.46904 Eigenvalues --- 0.47141 0.47364 0.47632 0.48014 0.48331 Eigenvalues --- 0.48838 0.49477 0.50615 0.52207 0.52811 Eigenvalues --- 0.53530 0.53839 0.54577 0.55810 0.60188 Eigenvalues --- 0.63666 0.67447 1.29132 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-3.30740167D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49423 0.50577 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002132 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 -0.00000 -0.00000 -0.00000 -0.00000 3.27146 R2 3.23498 -0.00000 -0.00000 -0.00000 -0.00000 3.23498 R3 2.56207 -0.00000 -0.00000 -0.00000 -0.00000 2.56207 R4 2.53989 0.00000 0.00000 0.00000 0.00000 2.53989 R5 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R6 1.83791 0.00000 0.00000 0.00000 0.00000 1.83791 R7 2.54863 -0.00000 -0.00000 0.00000 -0.00000 2.54863 R8 2.53712 -0.00000 -0.00000 -0.00000 -0.00000 2.53712 R9 2.72579 0.00000 0.00000 -0.00000 0.00000 2.72579 R10 2.49241 -0.00000 0.00000 0.00000 0.00000 2.49241 R11 2.56234 0.00000 -0.00000 -0.00000 -0.00000 2.56234 R12 2.49187 -0.00000 0.00000 -0.00000 0.00000 2.49187 R13 2.45953 0.00000 -0.00000 0.00000 -0.00000 2.45953 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19096 -0.00000 0.00000 -0.00000 0.00000 2.19096 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 -0.00000 0.00000 2.05280 R20 2.05480 0.00000 -0.00000 0.00000 -0.00000 2.05480 R21 2.94839 -0.00000 -0.00000 -0.00000 -0.00000 2.94839 R22 2.86644 -0.00000 -0.00000 0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05907 -0.00000 0.00000 -0.00000 0.00000 2.05907 R26 2.05670 0.00000 0.00000 0.00000 0.00000 2.05670 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58397 0.00000 0.00000 0.00000 0.00000 2.58397 R30 2.03355 0.00000 -0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69667 0.00000 -0.00000 0.00000 -0.00000 2.69667 R33 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R34 2.64236 0.00000 -0.00000 0.00000 0.00000 2.64236 R35 2.60987 0.00000 -0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R37 2.64321 0.00000 -0.00000 0.00000 0.00000 2.64321 R38 2.04119 0.00000 -0.00000 0.00000 0.00000 2.04119 R39 2.64087 0.00000 -0.00000 0.00000 -0.00000 2.64087 R40 2.61221 0.00000 0.00000 0.00000 0.00000 2.61221 R41 2.04143 -0.00000 -0.00000 0.00000 -0.00000 2.04143 R42 2.04024 0.00000 -0.00000 -0.00000 -0.00000 2.04024 R43 2.62874 -0.00000 -0.00000 -0.00000 -0.00000 2.62874 R44 2.62672 0.00000 0.00000 0.00000 0.00000 2.62672 R45 2.61242 -0.00000 -0.00000 0.00000 0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 -0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 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0.00000 1.88557 A18 1.93271 0.00000 -0.00000 0.00000 -0.00000 1.93271 A19 1.89600 -0.00000 0.00000 -0.00000 0.00000 1.89600 A20 1.89846 -0.00000 -0.00000 0.00000 -0.00000 1.89846 A21 1.91363 -0.00000 0.00000 -0.00000 0.00000 1.91363 A22 1.92782 -0.00000 -0.00000 0.00000 -0.00000 1.92781 A23 1.86737 -0.00000 -0.00000 -0.00000 -0.00000 1.86737 A24 1.90082 0.00000 0.00000 0.00000 0.00000 1.90082 A25 1.93953 0.00000 -0.00000 0.00000 -0.00000 1.93953 A26 1.91474 -0.00000 0.00000 -0.00000 0.00000 1.91474 A27 1.94185 -0.00000 -0.00000 0.00000 0.00000 1.94185 A28 1.91654 0.00000 0.00000 0.00000 0.00000 1.91654 A29 1.87955 0.00000 0.00000 -0.00000 0.00000 1.87956 A30 1.91611 0.00000 -0.00000 -0.00000 -0.00000 1.91611 A31 1.91165 0.00000 -0.00000 -0.00000 -0.00000 1.91165 A32 1.89729 -0.00000 -0.00000 0.00000 -0.00000 1.89729 A33 1.91840 -0.00000 -0.00000 -0.00000 -0.00000 1.91840 A34 1.92619 0.00000 0.00000 -0.00000 0.00000 1.92619 A35 1.92875 0.00000 -0.00000 0.00000 -0.00000 1.92875 A36 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.714644D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902566 8.103149 6.706893 2 9 0 -1.698134 11.030774 3.033319 3 9 0 2.321050 9.169918 -0.074337 4 8 0 1.177344 8.315340 4.492186 5 7 0 1.079673 11.286616 4.980818 6 7 0 2.365396 11.070310 5.325867 7 7 0 2.158761 13.024919 4.211949 8 7 0 -0.480472 7.326289 6.511770 9 7 0 3.576956 4.014963 12.028675 10 6 0 2.968347 12.140021 4.844472 11 6 0 0.977432 12.448238 4.315449 12 6 0 0.046915 10.313780 5.240814 13 6 0 0.063491 9.133607 4.239442 14 6 0 -1.258091 8.319203 4.395839 15 6 0 -1.262406 7.089519 3.487063 16 6 0 -1.427848 7.895334 5.824283 17 6 0 -2.170515 7.374861 8.072260 18 6 0 -0.877185 7.027854 7.795471 19 6 0 2.820679 4.525133 11.313133 20 6 0 0.069112 6.385340 8.712504 21 6 0 -0.209296 6.270912 10.078629 22 6 0 0.686422 5.659995 10.934119 23 6 0 1.889787 5.153209 10.432600 24 6 0 2.181286 5.264717 9.070406 25 6 0 1.275645 5.875375 8.223222 26 6 0 0.192689 9.629688 2.811837 27 6 0 1.221292 9.171731 1.994935 28 6 0 1.317608 9.628086 0.693556 29 6 0 0.423884 10.533474 0.153340 30 6 0 -0.604498 11.000359 0.960162 31 6 0 -0.698083 10.542388 2.259015 32 1 0 4.029014 12.289391 4.960851 33 1 0 0.037747 12.824086 3.946420 34 1 0 0.992101 7.854242 5.328243 35 1 0 -2.085125 8.974992 4.125265 36 1 0 -2.727351 7.232215 8.981982 37 1 0 -1.127438 6.672838 10.482555 38 1 0 0.464602 5.578206 11.988079 39 1 0 3.110543 4.872068 8.684003 40 1 0 1.494794 5.956481 7.169163 41 1 0 1.937709 8.464925 2.381625 42 1 0 0.534348 10.864935 -0.868189 43 1 0 -1.329097 11.713539 0.596347 44 1 0 -0.907556 10.831501 5.209364 45 1 0 0.199097 9.920988 6.243255 46 1 0 -0.411937 6.452174 3.721633 47 1 0 -2.177897 6.517989 3.627582 48 1 0 -1.197585 7.387344 2.442089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849411 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647109 4.215477 4.784506 0.000000 5 N 5.382567 3.402120 5.619255 3.012770 0.000000 6 N 6.201830 4.665792 5.725003 3.113897 1.348677 7 N 7.487697 4.499048 5.767116 4.818905 2.185701 8 N 2.551103 5.225469 7.390825 2.793796 4.523500 9 N 9.328389 12.568397 13.214907 9.002780 10.430035 10 C 7.364277 5.127061 5.782318 4.237922 2.077012 11 C 6.297078 3.288117 5.641180 4.141503 1.342585 12 C 3.966827 2.903844 5.893297 2.414969 1.442428 13 C 3.993452 2.856099 4.868940 1.405029 2.493534 14 C 2.844635 3.066384 5.789338 2.437343 3.822680 15 C 3.752982 3.991144 5.463770 2.909517 5.033117 16 C 1.731180 4.206366 7.104401 2.955995 4.301149 17 C 1.711879 6.243378 9.474357 4.990951 5.951686 18 C 2.538391 6.274983 8.760766 4.097609 5.467048 19 C 8.171609 11.458550 12.308458 7.974431 9.425867 20 C 3.975452 7.546943 9.488608 4.771181 6.242533 21 C 4.688220 8.631877 10.857698 6.108257 7.266801 22 C 6.059643 9.846522 11.669519 6.985010 8.200933 23 C 6.749051 10.107834 11.256806 6.767213 8.246023 24 C 6.283983 9.205636 9.944670 5.592343 7.362170 25 C 4.971889 7.896619 8.988681 4.459117 6.311348 26 C 5.204074 2.363748 3.615427 2.349602 2.869953 27 C 6.352214 3.613493 2.343365 2.640378 3.661734 28 C 7.503034 4.066538 1.344051 4.021512 4.603037 29 C 7.740853 3.611725 2.347415 4.930862 4.929688 30 C 6.833729 2.344130 3.602713 4.781159 4.368530 31 C 5.531116 1.355791 4.055043 3.669335 3.335042 32 H 8.283724 6.172497 6.164526 4.913731 3.115215 33 H 6.209098 2.657631 5.893463 4.682450 2.125889 34 H 4.138969 4.753356 5.717078 0.972583 3.451023 35 H 2.844842 2.359734 6.090076 3.348653 4.011425 36 H 2.442387 7.132665 10.547889 6.047980 6.851343 37 H 4.410498 8.649185 11.383121 6.625281 7.511817 38 H 6.753080 10.704935 12.721976 8.011761 9.059026 39 H 7.106781 9.642783 9.787918 5.758882 7.680133 40 H 4.915146 7.283436 7.967256 3.582066 5.776809 41 H 6.501314 4.497515 2.583741 2.248332 3.931154 42 H 8.764799 4.498138 2.587584 5.970553 5.889489 43 H 7.269765 2.557575 4.499266 5.745220 5.020759 44 H 3.696832 2.323767 6.411104 3.345478 2.051449 45 H 3.624889 3.890347 6.706621 2.569303 2.057693 46 H 4.223828 4.805377 5.409689 2.567285 5.213662 47 H 3.538366 4.576958 6.401363 3.903287 5.931511 48 H 4.648428 3.724873 4.678756 3.271751 5.180287 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850054 6.687982 0.000000 9 N 9.806805 12.012151 7.606828 0.000000 10 C 1.318929 1.355934 6.151930 10.862768 0.000000 11 C 2.201379 1.318640 5.760527 11.720559 2.082932 12 C 2.440272 3.587302 3.289159 9.910163 3.467998 13 C 3.198422 4.419641 2.953941 9.960778 4.224071 14 C 4.643619 5.818286 2.463278 10.008214 5.715129 15 C 5.691120 6.889036 3.133103 10.287441 6.726768 16 C 4.971678 6.463437 1.301527 8.865654 6.189016 17 C 6.463243 8.097394 2.300812 7.744389 7.715781 18 C 5.740620 7.617308 1.376348 6.843749 7.044910 19 C 8.882229 11.095554 6.465073 1.159408 9.992593 20 C 6.220223 8.288886 2.455740 5.377792 7.515556 21 C 7.228555 9.254309 3.729590 4.819511 8.481760 22 C 7.971383 10.079556 4.867787 3.501339 9.180507 23 C 7.830518 10.036566 5.070830 2.586426 9.011438 24 C 6.910889 9.155646 4.228671 3.501590 8.108501 25 C 6.047278 8.245373 2.849240 4.820646 7.316214 26 C 3.621656 4.165735 4.410022 11.310548 4.258832 27 C 4.001085 4.543243 5.167538 11.524640 4.470214 28 C 4.963484 4.962369 6.510221 12.848997 5.124925 29 C 5.550918 5.068472 7.178685 13.908861 5.573330 30 C 5.280581 4.723194 6.658418 13.740171 5.399251 31 C 4.366827 4.258929 5.336344 12.503179 4.762324 32 H 2.094521 2.144691 6.882818 10.891494 1.077437 33 H 3.224369 2.146985 6.088953 12.467939 3.140519 34 H 3.497004 5.416928 1.961617 8.143545 4.744205 35 H 5.063491 5.866856 3.314897 10.914437 6.006018 36 H 7.350797 8.954480 3.340548 7.705669 8.581755 37 H 7.624243 9.511495 4.075868 5.620152 8.857399 38 H 8.840887 10.899169 5.825712 3.483120 10.017848 39 H 7.088761 9.347413 4.861809 3.484106 8.221032 40 H 5.505173 7.690824 2.492030 5.632028 6.768435 41 H 3.954682 4.918587 4.919572 10.749645 4.542484 42 H 6.462294 5.754308 8.247161 14.916725 6.339140 43 H 6.035841 5.192057 7.413525 14.629953 6.057762 44 H 3.283720 3.899771 3.763665 10.633863 4.107066 45 H 2.618280 4.195339 2.695622 8.930965 3.814373 46 H 5.622661 7.074594 2.924660 9.531957 6.711087 47 H 6.652015 7.841443 3.442839 10.486269 7.718283 48 H 5.880071 6.795566 4.132829 11.228171 6.761240 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439163 1.547847 0.000000 14 C 4.696057 2.528904 1.560222 0.000000 15 C 5.866768 3.896899 2.549975 1.529057 0.000000 16 C 5.365713 2.892099 2.503823 1.499645 2.477762 17 C 7.054244 4.644494 4.772260 3.903892 4.682960 18 C 6.703038 4.263512 4.238444 3.656524 4.326035 19 C 10.730365 8.836021 8.881285 8.881459 9.192118 20 C 7.544393 5.242687 5.249884 4.912728 5.438202 21 C 8.531232 6.309903 6.508881 6.131034 6.725169 22 C 9.485342 7.381084 7.567874 7.321313 7.829439 23 C 9.563963 7.548663 7.585126 7.508339 7.869314 24 C 8.698382 6.686879 6.541527 6.558261 6.809012 25 C 7.652591 5.486709 5.287334 5.200095 5.508816 26 C 3.289512 2.527678 1.516853 2.516186 3.004279 27 C 4.022406 3.635818 2.525820 3.555064 3.568026 28 C 4.602943 4.770995 3.793498 4.696200 4.572141 29 C 4.614747 5.106150 4.334252 5.072557 5.081152 30 C 3.982060 4.384029 3.832056 4.406774 4.702419 31 C 3.266272 3.081949 2.546910 3.134034 3.707946 32 H 3.123128 4.454047 5.119060 6.635895 7.563719 33 H 1.077244 2.824390 3.702184 4.709049 5.898023 34 H 4.704334 2.636351 1.919525 2.479704 3.009576 35 H 4.634530 2.753615 2.157486 1.089612 2.153875 36 H 7.918891 5.584704 5.822008 4.936899 5.688634 37 H 8.707406 6.489330 6.815435 6.306798 7.009190 38 H 10.311623 8.253829 8.534819 8.253657 8.805333 39 H 9.001821 7.131171 6.870179 7.025387 7.144786 40 H 7.110151 4.980054 4.552584 4.566417 4.737488 41 H 4.530848 3.894654 2.722372 3.780401 3.654377 42 H 5.438131 6.153152 5.413603 6.115846 6.037410 43 H 4.437519 5.042202 4.676269 5.095359 5.453645 44 H 2.639337 1.086296 2.183238 2.663896 4.134571 45 H 3.272496 1.087351 2.157227 2.846412 4.213052 46 H 6.183506 4.174979 2.772046 2.157853 1.088361 47 H 6.752564 4.686185 3.498521 2.163478 1.088354 48 H 5.818317 4.236232 2.805392 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715939 6.598199 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714136 3.015062 2.496367 3.708436 1.398893 22 C 5.964671 4.392390 3.763910 2.446757 2.417182 23 C 6.305755 5.195478 4.257332 1.427018 2.791368 24 C 5.521169 4.938338 3.753446 2.446555 2.417678 25 C 4.140534 3.761286 2.479084 3.709155 1.398279 26 C 3.835225 6.192013 5.722829 10.258404 6.734904 27 C 4.828150 7.187975 6.530393 10.534597 7.363235 28 C 6.071599 8.466954 7.874993 11.877490 8.739432 29 C 6.522905 8.911624 8.507897 12.899061 9.517992 30 C 5.829130 8.135022 7.910537 12.682445 9.047152 31 C 4.500064 6.781969 6.560210 11.426552 7.714736 32 H 7.059078 8.501037 7.732375 10.104220 8.038255 33 H 5.474206 7.182829 7.017735 11.440534 8.010868 34 H 2.470606 4.214449 3.203804 7.088412 3.803000 35 H 2.117625 4.259869 4.326763 9.774130 5.691204 36 H 3.478433 1.076107 2.207416 6.598727 2.934284 37 H 4.825375 2.718523 2.721963 4.570572 2.155799 38 H 6.851484 5.050292 4.634634 2.667511 3.396655 39 H 6.157527 5.876034 4.619403 2.667716 3.397221 40 H 3.756287 4.032602 2.677011 4.580308 2.144386 41 H 4.848020 7.102751 6.268854 9.801706 6.920719 42 H 7.580100 9.971386 9.579907 13.921387 10.586449 43 H 6.474546 8.684548 8.601584 13.555195 9.809011 44 H 3.044652 4.662575 4.599631 9.535514 5.744060 45 H 2.631684 3.929769 3.455139 7.854401 4.314498 46 H 2.745163 4.782458 4.140533 8.473144 5.014446 47 H 2.699102 4.526527 4.395806 9.382161 5.560852 48 H 3.427872 5.713630 5.374996 10.150573 6.475078 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015562 9.053933 8.999724 7.885251 6.674635 27 C 8.706747 9.619116 9.369610 8.139327 7.047019 28 C 10.083731 11.000603 10.733168 9.484543 8.413113 29 C 10.820430 11.834058 11.694414 10.505348 9.356622 30 C 10.279606 11.387088 11.407792 10.316698 9.085838 31 C 8.923608 10.050474 10.126589 9.085132 7.826134 32 H 8.965322 9.528994 9.243453 8.345573 7.704784 33 H 8.978258 10.028605 10.214840 9.380515 8.252758 34 H 5.149413 6.027770 5.844304 4.703572 3.518127 35 H 6.802450 8.064191 8.377854 7.511513 6.139679 36 H 2.909870 4.235158 5.267307 5.289006 4.294265 37 H 1.080595 2.125993 3.378670 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399719 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286567 9.087272 8.705628 7.418926 6.424045 42 H 11.894994 12.899961 12.734554 11.526080 10.397067 43 H 10.990441 12.148137 12.253612 11.212483 9.951787 44 H 6.707927 7.877694 8.206725 7.445649 6.197814 45 H 5.310361 6.355922 6.568163 5.796785 4.631006 46 H 6.362807 7.338521 7.212650 6.061702 4.841997 47 H 6.749255 7.894679 8.044685 7.085020 5.784446 48 H 7.780737 8.868359 8.852767 7.736724 6.467180 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390003 2.373276 2.711019 2.385951 1.380404 32 H 5.139033 5.138070 5.713499 6.260381 6.255921 33 H 3.393444 4.306829 4.736411 4.447861 3.557554 34 H 3.181755 3.591552 4.973208 5.854978 5.614919 35 H 2.709641 3.938198 4.876654 4.949766 4.038842 36 H 7.234997 8.256653 9.528898 9.938486 9.113452 37 H 8.326200 9.154272 10.513622 11.135699 10.472673 38 H 10.034533 10.646545 12.028940 12.830330 12.335221 39 H 8.101306 8.173127 9.470035 10.584983 10.536376 40 H 5.845872 6.097973 7.446178 8.444968 8.270395 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898797 4.197545 5.176107 5.236882 4.263340 45 H 3.443766 4.433339 5.668864 6.124764 5.451778 46 H 3.360044 3.611774 4.716672 5.485282 5.324358 47 H 3.995972 4.611114 5.522659 5.913015 5.448152 48 H 2.664147 3.038906 3.795325 4.214934 3.949904 31 32 33 34 35 31 C 0.000000 32 H 5.718162 0.000000 33 H 2.931711 4.152732 0.000000 34 H 4.416221 5.387797 5.245910 0.000000 35 H 2.804194 7.004723 4.399329 3.488919 0.000000 36 H 7.763597 9.348421 8.016961 5.250814 5.199752 37 H 9.098591 9.414025 9.050777 5.696937 6.828778 38 H 10.984062 10.350215 10.832971 7.057763 8.936616 39 H 9.377560 8.349978 9.753019 4.964100 8.038100 40 H 7.067447 7.169704 7.724834 2.691317 5.585029 41 H 3.358316 5.064830 5.006069 3.154309 4.414028 42 H 3.376734 6.944024 5.221623 6.904316 5.947109 43 H 2.129375 6.934684 3.784780 6.532455 4.530395 44 H 2.971872 5.153341 2.541460 3.533681 2.451238 45 H 4.131009 4.682110 3.705329 2.395317 3.255529 46 H 4.353272 7.438468 6.391714 2.553098 3.054028 47 H 4.500956 8.579768 6.691607 3.837539 2.508617 48 H 3.199581 7.595496 5.774705 3.652752 2.478191 36 37 38 39 40 36 H 0.000000 37 H 2.263701 0.000000 38 H 4.686249 2.449370 0.000000 39 H 6.303975 4.943485 4.291451 0.000000 40 H 4.768681 4.285771 4.942301 2.466037 0.000000 41 H 8.176005 8.844872 10.138400 7.348751 5.423005 42 H 10.993689 12.213705 13.901007 11.567006 9.466489 43 H 9.610215 11.098938 13.062588 11.485918 9.182591 44 H 5.522604 6.719328 8.685097 7.983301 5.777363 45 H 4.826409 5.502893 7.206473 6.318652 4.272406 46 H 5.800075 6.802257 8.358604 6.287267 3.970743 47 H 5.429698 6.936721 8.818384 7.499604 5.132908 48 H 6.718217 8.072455 9.857067 7.990499 5.625078 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657502 6.246347 4.715465 0.000000 45 H 4.478290 7.181648 6.118512 1.767101 0.000000 46 H 3.371591 6.436955 6.187936 4.651611 4.331814 47 H 4.720294 6.816463 6.074750 4.766780 4.906349 48 H 3.315856 5.104035 4.705318 4.427657 4.776917 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389121 0.0704131 0.0657429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6405028366 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6006509965 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1810. Iteration 1 A*A^-1 deviation from orthogonality is 3.37D-15 for 3554 3306. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 240. Iteration 1 A^-1*A deviation from orthogonality is 3.50D-15 for 1301 829. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000117 0.000005657 0.000002178 2 9 0.000002890 0.000004271 0.000001992 3 9 -0.000002700 -0.000002400 -0.000001269 4 8 -0.000001074 -0.000001341 -0.000000631 5 7 0.000004670 -0.000001308 0.000000114 6 7 0.000004536 -0.000003679 -0.000000854 7 7 0.000007436 -0.000003056 -0.000000278 8 7 -0.000001462 0.000001248 0.000000306 9 7 -0.000003611 -0.000007445 -0.000003287 10 6 0.000006212 -0.000004637 -0.000001056 11 6 0.000006379 -0.000000970 0.000000451 12 6 0.000003125 0.000000583 0.000000600 13 6 0.000000275 0.000000843 0.000000326 14 6 -0.000001122 0.000003154 0.000001079 15 6 -0.000004022 0.000003362 0.000000793 16 6 -0.000000917 0.000003159 0.000001082 17 6 -0.000000224 0.000003994 0.000001508 18 6 -0.000001112 0.000001686 0.000000561 19 6 -0.000003241 -0.000005848 -0.000002696 20 6 -0.000001636 -0.000000236 -0.000000318 21 6 -0.000000843 -0.000000055 -0.000000114 22 6 -0.000001365 -0.000001883 -0.000000900 23 6 -0.000002692 -0.000003966 -0.000001844 24 6 -0.000003435 -0.000004208 -0.000002031 25 6 -0.000002904 -0.000002358 -0.000001247 26 6 0.000000123 0.000000880 0.000000336 27 6 -0.000001283 -0.000000832 -0.000000450 28 6 -0.000001362 -0.000000704 -0.000000452 29 6 -0.000000056 0.000001032 0.000000387 30 6 0.000001360 0.000002725 0.000001255 31 6 0.000001495 0.000002570 0.000001185 32 1 0.000006544 -0.000006660 -0.000001754 33 1 0.000006814 0.000000891 0.000001175 34 1 -0.000001309 -0.000001171 -0.000000626 35 1 -0.000000113 0.000004730 0.000001813 36 1 0.000000116 0.000004818 0.000001868 37 1 0.000000147 0.000001558 0.000000617 38 1 -0.000000789 -0.000001704 -0.000000772 39 1 -0.000004425 -0.000005822 -0.000002784 40 1 -0.000003501 -0.000002519 -0.000001404 41 1 -0.000002271 -0.000002247 -0.000001144 42 1 -0.000000172 0.000001061 0.000000390 43 1 0.000002411 0.000004151 0.000001887 44 1 0.000004079 0.000002323 0.000001403 45 1 0.000003115 0.000000080 0.000000394 46 1 -0.000005027 0.000001765 0.000000058 47 1 -0.000004968 0.000005020 0.000001320 48 1 -0.000004212 0.000003487 0.000000832 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007445 RMS 0.000002781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000067 RMS 0.000000016 Search for a local minimum. Step number 74 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 74 DE= 1.91D-11 DEPred=-1.71D-11 R=-1.11D+00 Trust test=-1.11D+00 RLast= 6.39D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00207 0.00232 0.00288 0.00348 0.00690 Eigenvalues --- 0.00844 0.01136 0.01355 0.01687 0.01771 Eigenvalues --- 0.01827 0.01891 0.01957 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02241 Eigenvalues --- 0.02252 0.02257 0.02273 0.02282 0.02285 Eigenvalues --- 0.02299 0.02313 0.02317 0.02326 0.02547 Eigenvalues --- 0.02587 0.02667 0.03176 0.03830 0.04723 Eigenvalues --- 0.04835 0.04973 0.05387 0.05451 0.05597 Eigenvalues --- 0.05697 0.05950 0.05983 0.06545 0.06941 Eigenvalues --- 0.07557 0.08288 0.08472 0.09611 0.12749 Eigenvalues --- 0.14943 0.15540 0.15803 0.15899 0.15986 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16028 0.16080 0.16169 0.16465 0.17109 Eigenvalues --- 0.19200 0.19495 0.20845 0.22056 0.22275 Eigenvalues --- 0.22825 0.22897 0.23115 0.23636 0.24049 Eigenvalues --- 0.24280 0.24668 0.24950 0.25000 0.25084 Eigenvalues --- 0.25252 0.25710 0.25847 0.26440 0.26496 Eigenvalues --- 0.29502 0.30042 0.30545 0.31358 0.32573 Eigenvalues --- 0.33714 0.34171 0.34842 0.34951 0.34995 Eigenvalues --- 0.35068 0.35132 0.35375 0.35847 0.35950 Eigenvalues --- 0.35989 0.36004 0.36041 0.36081 0.36182 Eigenvalues --- 0.36408 0.36494 0.36625 0.37229 0.38516 Eigenvalues --- 0.39209 0.40301 0.41461 0.42370 0.42921 Eigenvalues --- 0.43235 0.43868 0.46111 0.46312 0.46897 Eigenvalues --- 0.47098 0.47354 0.47629 0.48014 0.48329 Eigenvalues --- 0.48840 0.49468 0.50608 0.52199 0.52784 Eigenvalues --- 0.53495 0.53827 0.54576 0.55815 0.60180 Eigenvalues --- 0.63646 0.67495 1.29086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-5.14035493D-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= 2.06820869D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001725 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 -0.00000 0.00000 -0.00000 -0.00000 3.27146 R2 3.23498 0.00000 0.00000 0.00000 0.00000 3.23498 R3 2.56207 -0.00000 0.00000 0.00000 0.00000 2.56207 R4 2.53989 0.00000 0.00000 -0.00000 -0.00000 2.53989 R5 2.65512 0.00000 0.00000 -0.00000 -0.00000 2.65512 R6 1.83791 -0.00000 0.00000 -0.00000 -0.00000 1.83791 R7 2.54863 -0.00000 0.00000 -0.00000 -0.00000 2.54863 R8 2.53712 -0.00000 0.00000 0.00000 0.00000 2.53712 R9 2.72579 -0.00000 0.00000 -0.00000 -0.00000 2.72579 R10 2.49241 0.00000 0.00000 0.00000 0.00000 2.49241 R11 2.56234 -0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49187 0.00000 0.00000 -0.00000 -0.00000 2.49187 R13 2.45953 0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60092 0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19096 0.00000 0.00000 0.00000 0.00000 2.19096 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92501 -0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05480 -0.00000 0.00000 -0.00000 -0.00000 2.05480 R21 2.94839 0.00000 0.00000 0.00000 0.00000 2.94839 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 -0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05907 -0.00000 0.00000 -0.00000 -0.00000 2.05907 R26 2.05670 -0.00000 0.00000 -0.00000 -0.00000 2.05670 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58397 -0.00000 0.00000 -0.00000 -0.00000 2.58397 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69667 -0.00000 0.00000 -0.00000 -0.00000 2.69667 R33 2.64352 -0.00000 0.00000 -0.00000 -0.00000 2.64352 R34 2.64236 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 1.85433 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12737 0.00000 0.00000 -0.00000 -0.00000 2.12737 A5 2.23743 0.00000 0.00000 0.00000 0.00000 2.23743 A6 1.78478 0.00000 0.00000 0.00000 0.00000 1.78478 A7 1.78531 -0.00000 0.00000 -0.00000 -0.00000 1.78531 A8 1.95806 0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01154 -0.00000 0.00000 -0.00000 -0.00000 2.01154 A10 2.12122 0.00000 0.00000 0.00000 0.00000 2.12122 A11 2.15040 0.00000 0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13894 -0.00000 0.00000 -0.00000 -0.00000 2.13894 A14 2.21680 -0.00000 0.00000 0.00000 0.00000 2.21680 A15 1.97138 0.00000 0.00000 0.00000 0.00000 1.97138 A16 1.87805 -0.00000 0.00000 0.00000 0.00000 1.87805 A17 1.88557 -0.00000 0.00000 -0.00000 -0.00000 1.88557 A18 1.93271 -0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89846 0.00000 0.00000 0.00000 0.00000 1.89846 A21 1.91363 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0.00000 0.00000 3.14144 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12265 -0.00000 0.00000 -0.00000 -0.00000 3.12265 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-3.257260D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902560 8.103162 6.706897 2 9 0 -1.698142 11.030766 3.033311 3 9 0 2.321060 9.169922 -0.074331 4 8 0 1.177346 8.315349 4.492191 5 7 0 1.079664 11.286622 4.980821 6 7 0 2.365383 11.070323 5.325886 7 7 0 2.158755 13.024923 4.211952 8 7 0 -0.480471 7.326286 6.511768 9 7 0 3.576953 4.014943 12.028664 10 6 0 2.968336 12.140033 4.844491 11 6 0 0.977427 12.448239 4.315442 12 6 0 0.046905 10.313785 5.240812 13 6 0 0.063490 9.133610 4.239442 14 6 0 -1.258089 8.319201 4.395838 15 6 0 -1.262396 7.089514 3.487065 16 6 0 -1.427846 7.895335 5.824282 17 6 0 -2.170509 7.374874 8.072265 18 6 0 -0.877182 7.027858 7.795471 19 6 0 2.820677 4.525117 11.313125 20 6 0 0.069114 6.385340 8.712503 21 6 0 -0.209281 6.270934 10.078632 22 6 0 0.686435 5.660013 10.934120 23 6 0 1.889786 5.153199 10.432594 24 6 0 2.181273 5.264685 9.070396 25 6 0 1.275633 5.875349 8.223214 26 6 0 0.192689 9.629689 2.811837 27 6 0 1.221297 9.171735 1.994938 28 6 0 1.317614 9.628087 0.693559 29 6 0 0.423887 10.533469 0.153338 30 6 0 -0.604500 11.000352 0.960157 31 6 0 -0.698086 10.542383 2.259011 32 1 0 4.029001 12.289407 4.960881 33 1 0 0.037744 12.824081 3.946399 34 1 0 0.992102 7.854249 5.328246 35 1 0 -2.085126 8.974985 4.125260 36 1 0 -2.727342 7.232235 8.981989 37 1 0 -1.127412 6.672882 10.482563 38 1 0 0.464626 5.578240 11.988083 39 1 0 3.110519 4.872016 8.683988 40 1 0 1.494772 5.956439 7.169151 41 1 0 1.937716 8.464933 2.381632 42 1 0 0.534351 10.864929 -0.868191 43 1 0 -1.329101 11.713527 0.596338 44 1 0 -0.907566 10.831504 5.209356 45 1 0 0.199083 9.920995 6.243255 46 1 0 -0.411926 6.452174 3.721639 47 1 0 -2.177885 6.517981 3.627582 48 1 0 -1.197573 7.387338 2.442091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849404 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647104 4.215477 4.784506 0.000000 5 N 5.382552 3.402126 5.619257 3.012767 0.000000 6 N 6.201811 4.665801 5.725018 3.113898 1.348677 7 N 7.487683 4.499057 5.767114 4.818899 2.185701 8 N 2.551103 5.225472 7.390824 2.793796 4.523503 9 N 9.328388 12.568404 13.214900 9.002779 10.430046 10 C 7.364258 5.127071 5.782330 4.237920 2.077012 11 C 6.297066 3.288123 5.641172 4.141496 1.342585 12 C 3.966813 2.903845 5.893297 2.414969 1.442428 13 C 3.993446 2.856099 4.868940 1.405029 2.493534 14 C 2.844636 3.066384 5.789339 2.437343 3.822680 15 C 3.752991 3.991144 5.463771 2.909517 5.033117 16 C 1.731180 4.206365 7.104401 2.955995 4.301147 17 C 1.711879 6.243375 9.474355 4.990947 5.951673 18 C 2.538391 6.274983 8.760764 4.097606 5.467044 19 C 8.171608 11.458556 12.308452 7.974430 9.425877 20 C 3.975452 7.546946 9.488604 4.771178 6.242534 21 C 4.688220 8.631874 10.857689 6.108248 7.266786 22 C 6.059644 9.846521 11.669510 6.985002 8.200923 23 C 6.749051 10.107839 11.256800 6.767212 8.246030 24 C 6.283982 9.205647 9.944669 5.592350 7.362193 25 C 4.971888 7.896629 8.988681 4.459125 6.311370 26 C 5.204070 2.363748 3.615427 2.349602 2.869955 27 C 6.352212 3.613493 2.343365 2.640378 3.661735 28 C 7.503033 4.066538 1.344051 4.021513 4.603040 29 C 7.740851 3.611724 2.347415 4.930862 4.929693 30 C 6.833726 2.344130 3.602712 4.781159 4.368535 31 C 5.531112 1.355791 4.055043 3.669335 3.335047 32 H 8.283704 6.172509 6.164545 4.913730 3.115215 33 H 6.209091 2.657632 5.893444 4.682440 2.125889 34 H 4.138965 4.753357 5.717077 0.972583 3.451022 35 H 2.844841 2.359734 6.090077 3.348653 4.011426 36 H 2.442388 7.132661 10.547887 6.047975 6.851328 37 H 4.410499 8.649175 11.383109 6.625267 7.511787 38 H 6.753081 10.704931 12.721964 8.011750 9.059008 39 H 7.106780 9.642799 9.787921 5.758895 7.680169 40 H 4.915143 7.283452 7.967262 3.582085 5.776847 41 H 6.501313 4.497515 2.583741 2.248332 3.931153 42 H 8.764798 4.498138 2.587584 5.970553 5.889494 43 H 7.269761 2.557575 4.499266 5.745220 5.020765 44 H 3.696820 2.323766 6.411102 3.345478 2.051449 45 H 3.624869 3.890346 6.706623 2.569304 2.057693 46 H 4.223836 4.805378 5.409691 2.567286 5.213662 47 H 3.538380 4.576958 6.401364 3.903288 5.931511 48 H 4.648436 3.724873 4.678757 3.271751 5.180288 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850053 6.687984 0.000000 9 N 9.806810 12.012161 7.606827 0.000000 10 C 1.318929 1.355934 6.151930 10.862773 0.000000 11 C 2.201379 1.318640 5.760531 11.720572 2.082932 12 C 2.440272 3.587302 3.289164 9.910175 3.467998 13 C 3.198426 4.419639 2.953943 9.960780 4.224073 14 C 4.643621 5.818287 2.463277 10.008212 5.715131 15 C 5.691123 6.889036 3.133097 10.287430 6.726770 16 C 4.971673 6.463435 1.301527 8.865653 6.189012 17 C 6.463222 8.097381 2.300812 7.744388 7.715762 18 C 5.740609 7.617303 1.376347 6.843749 7.044900 19 C 8.882232 11.095562 6.465072 1.159408 9.992595 20 C 6.220216 8.288885 2.455740 5.377791 7.515550 21 C 7.228528 9.254290 3.729588 4.819511 8.481733 22 C 7.971362 10.079542 4.867785 3.501339 9.180486 23 C 7.830518 10.036572 5.070829 2.586426 9.011438 24 C 6.910910 9.155669 4.228671 3.501590 8.108523 25 C 6.047298 8.245395 2.849240 4.820646 7.316234 26 C 3.621666 4.165735 4.410023 11.310549 4.258841 27 C 4.001098 4.543241 5.167538 11.524637 4.470223 28 C 4.963499 4.962369 6.510220 12.848993 5.124938 29 C 5.550934 5.068477 7.178685 13.908860 5.573346 30 C 5.280596 4.723203 6.658418 13.740173 5.399267 31 C 4.366840 4.258935 5.336345 12.503182 4.762336 32 H 2.094521 2.144691 6.882816 10.891494 1.077437 33 H 3.224369 2.146985 6.088958 12.467956 3.140519 34 H 3.497004 5.416924 1.961617 8.143545 4.744203 35 H 5.063494 5.866859 3.314897 10.914437 6.006021 36 H 7.350772 8.954464 3.340548 7.705668 8.581731 37 H 7.624199 9.511460 4.075865 5.620153 8.857355 38 H 8.840855 10.899145 5.825710 3.483120 10.017814 39 H 7.088800 9.347452 4.861810 3.484106 8.221072 40 H 5.505216 7.690863 2.492031 5.632029 6.768476 41 H 3.954692 4.918581 4.919570 10.749639 4.542489 42 H 6.462311 5.754313 8.247161 14.916723 6.339157 43 H 6.035855 5.192068 7.413526 14.629957 6.057778 44 H 3.283719 3.899773 3.763674 10.633879 4.107066 45 H 2.618277 4.195339 2.695628 8.930980 3.814371 46 H 5.622664 7.074591 2.924653 9.531942 6.711088 47 H 6.652018 7.841443 3.442833 10.486255 7.718285 48 H 5.880078 6.795566 4.132825 11.228158 6.761245 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439160 1.547846 0.000000 14 C 4.696057 2.528904 1.560222 0.000000 15 C 5.866766 3.896899 2.549975 1.529057 0.000000 16 C 5.365712 2.892098 2.503823 1.499645 2.477762 17 C 7.054235 4.644485 4.772256 3.903893 4.682965 18 C 6.703037 4.263512 4.238443 3.656524 4.326033 19 C 10.730377 8.836032 8.881288 8.881457 9.192108 20 C 7.544396 5.242690 5.249885 4.912727 5.438197 21 C 8.531220 6.309894 6.508875 6.131032 6.725168 22 C 9.485335 7.381080 7.567870 7.321311 7.829435 23 C 9.563972 7.548672 7.585127 7.508337 7.869305 24 C 8.698406 6.686900 6.541536 6.558260 6.808997 25 C 7.652613 5.486730 5.287343 5.200094 5.508803 26 C 3.289508 2.527679 1.516853 2.516186 3.004279 27 C 4.022398 3.635818 2.525820 3.555065 3.568027 28 C 4.602936 4.770995 3.793498 4.696200 4.572142 29 C 4.614744 5.106150 4.334252 5.072557 5.081152 30 C 3.982061 4.384030 3.832056 4.406773 4.702419 31 C 3.266273 3.081949 2.546910 3.134034 3.707946 32 H 3.123128 4.454047 5.119063 6.635897 7.563723 33 H 1.077244 2.824390 3.702177 4.709047 5.898017 34 H 4.704331 2.636353 1.919526 2.479703 3.009574 35 H 4.634532 2.753615 2.157487 1.089612 2.153875 36 H 7.918880 5.584693 5.822003 4.936900 5.688640 37 H 8.707380 6.489309 6.815422 6.306795 7.009194 38 H 10.311608 8.253819 8.534811 8.253654 8.805332 39 H 9.001857 7.131202 6.870193 7.025387 7.144767 40 H 7.110188 4.980088 4.552601 4.566417 4.737468 41 H 4.530839 3.894654 2.722372 3.780401 3.654378 42 H 5.438129 6.153153 5.413603 6.115846 6.037409 43 H 4.437523 5.042203 4.676269 5.095359 5.453644 44 H 2.639339 1.086296 2.183238 2.663897 4.134571 45 H 3.272498 1.087351 2.157227 2.846410 4.213050 46 H 6.183502 4.174979 2.772046 2.157853 1.088361 47 H 6.752563 4.686185 3.498521 2.163478 1.088354 48 H 5.818315 4.236232 2.805392 2.165446 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715939 6.598199 5.684343 0.000000 20 C 3.586473 2.530809 1.466033 4.218384 0.000000 21 C 4.714135 3.015064 2.496367 3.708436 1.398893 22 C 5.964670 4.392391 3.763910 2.446757 2.417182 23 C 6.305754 5.195478 4.257332 1.427018 2.791367 24 C 5.521169 4.938336 3.753446 2.446555 2.417678 25 C 4.140534 3.761284 2.479084 3.709155 1.398279 26 C 3.835224 6.192010 5.722828 10.258405 6.734904 27 C 4.828150 7.187972 6.530391 10.534594 7.363232 28 C 6.071598 8.466951 7.874991 11.877487 8.739429 29 C 6.522904 8.911622 8.507896 12.899060 9.517990 30 C 5.829129 8.135020 7.910537 12.682447 9.047152 31 C 4.500064 6.781966 6.560210 11.426555 7.714737 32 H 7.059073 8.501015 7.732362 10.104219 8.038244 33 H 5.474207 7.182827 7.017738 11.440549 8.010875 34 H 2.470605 4.214445 3.203801 7.088411 3.802998 35 H 2.117625 4.259869 4.326763 9.774130 5.691204 36 H 3.478433 1.076107 2.207416 6.598727 2.934284 37 H 4.825373 2.718526 2.721963 4.570572 2.155799 38 H 6.851483 5.050293 4.634634 2.667511 3.396655 39 H 6.157527 5.876033 4.619402 2.667716 3.397220 40 H 3.756286 4.032599 2.677010 4.580308 2.144386 41 H 4.848020 7.102749 6.268851 9.801701 6.920716 42 H 7.580100 9.971384 9.579906 13.921385 10.586447 43 H 6.474545 8.684546 8.601583 13.555198 9.809011 44 H 3.044654 4.662570 4.599634 9.535529 5.744068 45 H 2.631680 3.929755 3.455136 7.854415 4.314503 46 H 2.745163 4.782461 4.140530 8.473130 5.014438 47 H 2.699102 4.526536 4.395805 9.382148 5.560847 48 H 3.427872 5.713634 5.374994 10.150561 6.475073 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782773 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015555 9.053927 8.999725 7.885257 6.674642 27 C 8.706739 9.619108 9.369608 8.139330 7.047023 28 C 10.083724 11.000595 10.733165 9.484544 8.413116 29 C 10.820424 11.834051 11.694412 10.505351 9.356626 30 C 10.279600 11.387084 11.407793 10.316704 9.085844 31 C 8.923602 10.050471 10.126591 9.085140 7.826142 32 H 8.965289 9.528966 9.243449 8.345593 7.704803 33 H 8.978253 10.028605 10.214853 9.380539 8.252781 34 H 5.149405 6.027763 5.844303 4.703578 3.518135 35 H 6.802449 8.064190 8.377854 7.511514 6.139680 36 H 2.909872 4.235159 5.267306 5.289004 4.294262 37 H 1.080595 2.125994 3.378671 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399719 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136478 1.079651 41 H 8.286558 9.087263 8.705623 7.418927 6.424047 42 H 11.894987 12.899955 12.734552 11.526083 10.397070 43 H 10.990437 12.148134 12.253614 11.212490 9.951794 44 H 6.707924 7.877696 8.206738 7.445672 6.197836 45 H 5.310350 6.355918 6.568175 5.796811 4.631031 46 H 6.362804 7.338515 7.212637 6.061684 4.841979 47 H 6.749258 7.894678 8.044673 7.085000 5.784428 48 H 7.780735 8.868354 8.852757 7.736710 6.467167 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390002 2.373276 2.711019 2.385951 1.380404 32 H 5.139044 5.138083 5.713517 6.260402 6.255941 33 H 3.393432 4.306812 4.736393 4.447845 3.557543 34 H 3.181755 3.591551 4.973207 5.854978 5.614919 35 H 2.709641 3.938199 4.876654 4.949766 4.038842 36 H 7.234994 8.256650 9.528895 9.938484 9.113449 37 H 8.326188 9.154259 10.513610 11.135688 10.472662 38 H 10.034524 10.646534 12.028929 12.830321 12.335213 39 H 8.101318 8.173135 9.470042 10.584991 10.536387 40 H 5.845886 6.097983 7.446186 8.444977 8.270406 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898796 4.197544 5.176105 5.236880 4.263339 45 H 3.443767 4.433340 5.668865 6.124765 5.451779 46 H 3.360045 3.611775 4.716673 5.485283 5.324359 47 H 3.995972 4.611114 5.522660 5.913014 5.448151 48 H 2.664147 3.038906 3.795325 4.214933 3.949903 31 32 33 34 35 31 C 0.000000 32 H 5.718177 0.000000 33 H 2.931702 4.152732 0.000000 34 H 4.416221 5.387795 5.245906 0.000000 35 H 2.804194 7.004727 4.399330 3.488919 0.000000 36 H 7.763594 9.348394 8.016957 5.250809 5.199753 37 H 9.098580 9.413974 9.050761 5.696924 6.828776 38 H 10.984055 10.350173 10.832964 7.057753 8.936615 39 H 9.377573 8.350019 9.753053 4.964112 8.038102 40 H 7.067460 7.169746 7.724867 2.691337 5.585030 41 H 3.358316 5.064839 5.006052 3.154308 4.414028 42 H 3.376734 6.944048 5.221607 6.904315 5.947109 43 H 2.129375 6.934705 3.784773 6.532455 4.530394 44 H 2.971870 5.153340 2.541463 3.533684 2.451239 45 H 4.131010 4.682107 3.705332 2.395320 3.255526 46 H 4.353272 7.438470 6.391708 2.553096 3.054028 47 H 4.500956 8.579771 6.691604 3.837537 2.508617 48 H 3.199580 7.595503 5.774698 3.652750 2.478192 36 37 38 39 40 36 H 0.000000 37 H 2.263708 0.000000 38 H 4.686252 2.449371 0.000000 39 H 6.303972 4.943486 4.291451 0.000000 40 H 4.768677 4.285771 4.942301 2.466038 0.000000 41 H 8.176003 8.844859 10.138387 7.348756 5.423015 42 H 10.993687 12.213694 13.900998 11.567013 9.466497 43 H 9.610213 11.098928 13.062582 11.485930 9.182603 44 H 5.522597 6.719314 8.685093 7.983331 5.777395 45 H 4.826392 5.502868 7.206461 6.318689 4.272447 46 H 5.800080 6.802259 8.358601 6.287243 3.970717 47 H 5.429708 6.936732 8.818387 7.499577 5.132880 48 H 6.718223 8.072457 9.857064 7.990481 5.625060 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517424 0.000000 44 H 4.657501 6.246345 4.715463 0.000000 45 H 4.478291 7.181649 6.118512 1.767101 0.000000 46 H 3.371593 6.436955 6.187936 4.651612 4.331813 47 H 4.720296 6.816463 6.074748 4.766781 4.906346 48 H 3.315857 5.104035 4.705317 4.427657 4.776916 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389121 0.0704131 0.0657429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6405126494 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6006608103 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 101. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 2237 256. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 101. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3052 759. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 A.U. after 3 cycles NFock= 3 Conv=0.62D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000075 0.000005637 0.000002195 2 9 0.000002880 0.000004279 0.000002008 3 9 -0.000002736 -0.000002391 -0.000001240 4 8 -0.000001008 -0.000001310 -0.000000689 5 7 0.000004857 -0.000001188 0.000000085 6 7 0.000004643 -0.000003727 -0.000000870 7 7 0.000007339 -0.000003040 -0.000000245 8 7 -0.000001456 0.000001280 0.000000291 9 7 -0.000003603 -0.000007440 -0.000003274 10 6 0.000006131 -0.000004755 -0.000001039 11 6 0.000006328 -0.000000893 0.000000411 12 6 0.000003094 0.000000560 0.000000616 13 6 0.000000200 0.000000689 0.000000366 14 6 -0.000001113 0.000003178 0.000001070 15 6 -0.000004020 0.000003376 0.000000805 16 6 -0.000000836 0.000003133 0.000001173 17 6 -0.000000312 0.000003997 0.000001501 18 6 -0.000001072 0.000001727 0.000000447 19 6 -0.000003374 -0.000005759 -0.000002827 20 6 -0.000001612 -0.000000264 -0.000000303 21 6 -0.000000897 -0.000000056 -0.000000070 22 6 -0.000001286 -0.000001954 -0.000000924 23 6 -0.000002576 -0.000004028 -0.000001816 24 6 -0.000003424 -0.000004199 -0.000001892 25 6 -0.000002858 -0.000002357 -0.000001270 26 6 0.000000216 0.000000817 0.000000394 27 6 -0.000001193 -0.000000871 -0.000000543 28 6 -0.000001352 -0.000000719 -0.000000431 29 6 -0.000000032 0.000001010 0.000000398 30 6 0.000001386 0.000002757 0.000001160 31 6 0.000001335 0.000002710 0.000001181 32 1 0.000006557 -0.000006667 -0.000001766 33 1 0.000006812 0.000000904 0.000001192 34 1 -0.000001348 -0.000001198 -0.000000580 35 1 -0.000000122 0.000004751 0.000001797 36 1 0.000000103 0.000004824 0.000001872 37 1 0.000000132 0.000001518 0.000000606 38 1 -0.000000821 -0.000001721 -0.000000770 39 1 -0.000004435 -0.000005779 -0.000002789 40 1 -0.000003494 -0.000002490 -0.000001399 41 1 -0.000002295 -0.000002245 -0.000001147 42 1 -0.000000179 0.000001065 0.000000394 43 1 0.000002424 0.000004145 0.000001904 44 1 0.000004032 0.000002342 0.000001389 45 1 0.000003112 0.000000071 0.000000429 46 1 -0.000005017 0.000001762 0.000000063 47 1 -0.000004969 0.000005021 0.000001322 48 1 -0.000004216 0.000003497 0.000000811 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007440 RMS 0.000002781 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 0.000000044 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= -3.18D-12 DEPred=-3.26D-12 R= 9.77D-01 Trust test= 9.77D-01 RLast= 4.99D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00153 0.00235 0.00317 0.00370 0.00691 Eigenvalues --- 0.00846 0.01144 0.01363 0.01687 0.01775 Eigenvalues --- 0.01829 0.01896 0.01958 0.02112 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02241 Eigenvalues --- 0.02253 0.02257 0.02273 0.02282 0.02287 Eigenvalues --- 0.02299 0.02313 0.02317 0.02326 0.02558 Eigenvalues --- 0.02588 0.02670 0.03175 0.03851 0.04725 Eigenvalues --- 0.04840 0.04973 0.05388 0.05457 0.05597 Eigenvalues --- 0.05697 0.05966 0.05985 0.06553 0.06998 Eigenvalues --- 0.07573 0.08320 0.08488 0.09613 0.12761 Eigenvalues --- 0.14951 0.15572 0.15819 0.15898 0.15987 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16016 Eigenvalues --- 0.16028 0.16082 0.16169 0.16478 0.17107 Eigenvalues --- 0.19201 0.19506 0.20858 0.22055 0.22272 Eigenvalues --- 0.22845 0.22902 0.23125 0.23641 0.24043 Eigenvalues --- 0.24279 0.24669 0.24950 0.25002 0.25081 Eigenvalues --- 0.25248 0.25700 0.25858 0.26472 0.26521 Eigenvalues --- 0.29548 0.30039 0.30570 0.31387 0.32589 Eigenvalues --- 0.33721 0.34157 0.34852 0.34956 0.34998 Eigenvalues --- 0.35073 0.35138 0.35376 0.35848 0.35950 Eigenvalues --- 0.35988 0.36002 0.36040 0.36084 0.36185 Eigenvalues --- 0.36408 0.36495 0.36627 0.37226 0.38515 Eigenvalues --- 0.39207 0.40313 0.41489 0.42364 0.42923 Eigenvalues --- 0.43253 0.43892 0.46115 0.46307 0.46914 Eigenvalues --- 0.47117 0.47351 0.47632 0.48015 0.48332 Eigenvalues --- 0.48838 0.49485 0.50627 0.52211 0.52823 Eigenvalues --- 0.53538 0.53824 0.54574 0.55807 0.60191 Eigenvalues --- 0.63666 0.67444 1.29116 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-4.82125320D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.52774734D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006368 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 0.00000 0.00000 0.00000 0.00000 3.27146 R2 3.23498 -0.00000 0.00000 -0.00000 -0.00000 3.23498 R3 2.56207 0.00000 0.00000 -0.00000 -0.00000 2.56207 R4 2.53989 -0.00000 0.00000 0.00000 0.00000 2.53989 R5 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R6 1.83791 0.00000 0.00000 -0.00000 -0.00000 1.83791 R7 2.54863 0.00000 0.00000 -0.00000 -0.00000 2.54863 R8 2.53712 0.00000 0.00000 -0.00000 -0.00000 2.53712 R9 2.72579 0.00000 0.00000 0.00000 0.00000 2.72579 R10 2.49241 -0.00000 0.00000 -0.00000 -0.00000 2.49241 R11 2.56234 0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49187 -0.00000 0.00000 0.00000 0.00000 2.49187 R13 2.45953 -0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60092 -0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19096 0.00000 0.00000 0.00000 0.00000 2.19096 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92501 -0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05480 0.00000 0.00000 0.00000 0.00000 2.05480 R21 2.94839 -0.00000 0.00000 -0.00000 -0.00000 2.94839 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05907 0.00000 0.00000 0.00000 0.00000 2.05907 R26 2.05670 0.00000 0.00000 -0.00000 -0.00000 2.05670 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58397 0.00000 0.00000 0.00000 0.00000 2.58397 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69667 -0.00000 0.00000 -0.00000 -0.00000 2.69667 R33 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R34 2.64236 0.00000 0.00000 -0.00000 -0.00000 2.64236 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64087 -0.00000 0.00000 -0.00000 -0.00000 2.64087 R40 2.61221 -0.00000 0.00000 0.00000 0.00000 2.61221 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62874 0.00000 0.00000 -0.00000 -0.00000 2.62874 R44 2.62672 0.00000 0.00000 0.00000 0.00000 2.62672 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 -0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85433 -0.00000 0.00000 -0.00000 -0.00000 1.85432 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12737 -0.00000 0.00000 0.00000 0.00000 2.12737 A5 2.23743 -0.00000 0.00000 -0.00000 -0.00000 2.23743 A6 1.78478 -0.00000 0.00000 -0.00000 -0.00000 1.78478 A7 1.78531 0.00000 0.00000 -0.00000 -0.00000 1.78531 A8 1.95806 -0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01154 0.00000 0.00000 0.00000 0.00000 2.01154 A10 2.12122 -0.00000 0.00000 -0.00000 -0.00000 2.12122 A11 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13894 0.00000 0.00000 0.00000 0.00000 2.13895 A14 2.21680 0.00000 0.00000 -0.00000 -0.00000 2.21680 A15 1.97138 -0.00000 0.00000 -0.00000 -0.00000 1.97138 A16 1.87805 0.00000 0.00000 -0.00000 -0.00000 1.87805 A17 1.88557 0.00000 0.00000 0.00000 0.00000 1.88557 A18 1.93271 0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89846 -0.00000 0.00000 -0.00000 -0.00000 1.89845 A21 1.91363 -0.00000 0.00000 0.00000 0.00000 1.91363 A22 1.92782 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A23 1.86737 0.00000 0.00000 -0.00000 -0.00000 1.86737 A24 1.90082 0.00000 0.00000 0.00000 0.00000 1.90082 A25 1.93953 -0.00000 0.00000 -0.00000 -0.00000 1.93953 A26 1.91474 -0.00000 0.00000 0.00000 0.00000 1.91474 A27 1.94185 -0.00000 0.00000 -0.00000 -0.00000 1.94185 A28 1.91654 0.00000 0.00000 0.00000 0.00000 1.91655 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91611 -0.00000 0.00000 -0.00000 -0.00000 1.91611 A31 1.91165 0.00000 0.00000 -0.00000 -0.00000 1.91165 A32 1.89729 -0.00000 0.00000 -0.00000 -0.00000 1.89729 A33 1.91840 -0.00000 0.00000 0.00000 0.00000 1.91840 A34 1.92619 -0.00000 0.00000 0.00000 0.00000 1.92619 A35 1.92875 -0.00000 0.00000 -0.00000 -0.00000 1.92875 A36 1.89860 0.00000 0.00000 0.00000 0.00000 1.89860 A37 1.89715 0.00000 0.00000 0.00000 0.00000 1.89715 A38 1.89412 0.00000 0.00000 -0.00000 -0.00000 1.89412 A39 1.98586 0.00000 0.00000 -0.00000 -0.00000 1.98586 A40 2.15092 -0.00000 0.00000 -0.00000 -0.00000 2.15091 A41 2.14637 0.00000 0.00000 0.00000 0.00000 2.14638 A42 1.92942 -0.00000 0.00000 0.00000 0.00000 1.92942 A43 2.10526 -0.00000 0.00000 -0.00000 -0.00000 2.10526 A44 2.24838 0.00000 0.00000 0.00000 0.00000 2.24839 A45 1.98930 0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08563 0.00000 0.00000 0.00000 0.00000 2.08563 A47 2.20822 -0.00000 0.00000 -0.00000 -0.00000 2.20822 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.09200 0.00000 0.00000 0.00000 0.00000 2.09200 A50 2.07558 -0.00000 0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 -0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09869 0.00000 0.00000 0.00000 0.00000 2.09869 A53 2.07607 0.00000 0.00000 -0.00000 -0.00000 2.07607 A54 2.08995 0.00000 0.00000 0.00000 0.00000 2.08995 A55 2.09985 -0.00000 0.00000 -0.00000 -0.00000 2.09985 A56 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09498 -0.00000 0.00000 0.00000 0.00000 2.09498 A59 2.09444 0.00000 0.00000 -0.00000 -0.00000 2.09444 A60 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A61 2.09333 0.00000 0.00000 0.00000 0.00000 2.09333 A62 2.10009 -0.00000 0.00000 -0.00000 -0.00000 2.10009 A63 2.10828 -0.00000 0.00000 0.00000 0.00000 2.10828 A64 2.08217 0.00000 0.00000 0.00000 0.00000 2.08217 A65 2.09272 0.00000 0.00000 -0.00000 -0.00000 2.09271 A66 2.10367 -0.00000 0.00000 0.00000 0.00000 2.10367 A67 2.13468 0.00000 0.00000 -0.00000 -0.00000 2.13468 A68 2.04482 -0.00000 0.00000 0.00000 0.00000 2.04482 A69 2.08939 0.00000 0.00000 -0.00000 -0.00000 2.08939 A70 2.09042 -0.00000 0.00000 0.00000 0.00000 2.09042 A71 2.10338 0.00000 0.00000 -0.00000 -0.00000 2.10338 A72 2.06839 -0.00000 0.00000 -0.00000 -0.00000 2.06839 A73 2.07459 -0.00000 0.00000 0.00000 0.00000 2.07459 A74 2.14020 0.00000 0.00000 0.00000 0.00000 2.14020 A75 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 A76 2.09992 -0.00000 0.00000 0.00000 0.00000 2.09992 A77 2.12063 -0.00000 0.00000 -0.00000 -0.00000 2.12063 A78 2.07782 0.00000 0.00000 0.00000 0.00000 2.07782 A79 2.12174 0.00000 0.00000 -0.00000 -0.00000 2.12174 A80 2.08362 -0.00000 0.00000 0.00000 0.00000 2.08362 A81 2.07383 0.00000 0.00000 -0.00000 -0.00000 2.07383 A82 2.05767 0.00000 0.00000 0.00000 0.00000 2.05767 A83 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 A85 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D1 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D2 3.13292 -0.00000 0.00000 -0.00001 -0.00001 3.13291 D3 0.00533 0.00000 0.00000 0.00000 0.00000 0.00533 D4 -3.12095 0.00000 0.00000 -0.00001 -0.00001 -3.12095 D5 1.24345 0.00000 0.00000 -0.00002 -0.00002 1.24343 D6 -0.85139 -0.00000 0.00000 -0.00002 -0.00002 -0.85141 D7 -2.93463 0.00000 0.00000 -0.00002 -0.00002 -2.93465 D8 0.00645 -0.00000 0.00000 -0.00000 -0.00000 0.00645 D9 3.07608 -0.00000 0.00000 -0.00000 -0.00000 3.07608 D10 -0.00818 -0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 -3.13839 D30 1.24997 0.00000 0.00000 0.00002 0.00002 1.24999 D31 -2.92198 -0.00000 0.00000 0.00002 0.00002 -2.92196 D32 -0.81078 0.00000 0.00000 0.00002 0.00002 -0.81076 D33 -2.92546 -0.00000 0.00000 0.00002 0.00002 -2.92545 D34 -0.81423 -0.00000 0.00000 0.00002 0.00002 -0.81421 D35 1.29697 0.00000 0.00000 0.00002 0.00002 1.29699 D36 -0.84166 0.00000 0.00000 0.00001 0.00001 -0.84164 D37 1.26958 0.00000 0.00000 0.00002 0.00002 1.26959 D38 -2.90240 0.00000 0.00000 0.00001 0.00001 -2.90239 D39 -0.98062 0.00000 0.00000 0.00000 0.00000 -0.98062 D40 1.14431 -0.00000 0.00000 0.00000 0.00000 1.14431 D41 -3.07571 0.00000 0.00000 0.00000 0.00000 -3.07571 D42 -3.08315 0.00000 0.00000 -0.00000 -0.00000 -3.08315 D43 -0.95822 0.00000 0.00000 -0.00000 -0.00000 -0.95822 D44 1.10495 0.00000 0.00000 -0.00000 -0.00000 1.10495 D45 1.07372 -0.00000 0.00000 0.00000 0.00000 1.07372 D46 -3.08454 -0.00000 0.00000 0.00000 0.00000 -3.08454 D47 -1.02137 0.00000 0.00000 0.00000 0.00000 -1.02137 D48 0.08540 0.00000 0.00000 -0.00000 -0.00000 0.08540 D49 -3.06286 0.00000 0.00000 0.00000 0.00000 -3.06286 D50 2.17393 -0.00000 0.00000 -0.00000 -0.00000 2.17393 D51 -0.97433 -0.00000 0.00000 0.00000 0.00000 -0.97433 D52 -2.00625 0.00000 0.00000 0.00000 0.00000 -2.00625 D53 1.12867 0.00000 0.00000 0.00000 0.00000 1.12867 D54 1.02058 0.00000 0.00000 -0.00000 -0.00000 1.02058 D55 3.11468 0.00000 0.00000 -0.00000 -0.00000 3.11468 D56 -1.07334 0.00000 0.00000 -0.00000 -0.00000 -1.07335 D57 -1.10460 -0.00000 0.00000 -0.00001 -0.00001 -1.10460 D58 0.98950 -0.00000 0.00000 -0.00000 -0.00000 0.98950 D59 3.08466 -0.00000 0.00000 -0.00001 -0.00001 3.08466 D60 3.09657 0.00000 0.00000 -0.00000 -0.00000 3.09657 D61 -1.09252 0.00000 0.00000 -0.00000 -0.00000 -1.09252 D62 1.00264 0.00000 0.00000 -0.00000 -0.00000 1.00264 D63 2.29991 0.00000 0.00000 0.00006 0.00006 2.29997 D64 -0.85172 0.00000 0.00000 0.00004 0.00004 -0.85168 D65 -1.84304 0.00000 0.00000 0.00006 0.00006 -1.84298 D66 1.28851 0.00000 0.00000 0.00004 0.00004 1.28856 D67 0.24777 0.00000 0.00000 0.00005 0.00005 0.24782 D68 -2.90387 0.00000 0.00000 0.00004 0.00004 -2.90383 D69 -0.01003 -0.00000 0.00000 -0.00000 -0.00000 -0.01003 D70 3.13960 -0.00000 0.00000 -0.00000 -0.00000 3.13960 D71 3.11465 0.00000 0.00000 0.00001 0.00001 3.11465 D72 -0.01890 0.00000 0.00000 0.00000 0.00000 -0.01890 D73 2.95005 0.00000 0.00000 0.00004 0.00004 2.95010 D74 -0.19038 0.00000 0.00000 0.00005 0.00005 -0.19033 D75 -0.19998 0.00000 0.00000 0.00005 0.00005 -0.19993 D76 2.94277 0.00000 0.00000 0.00005 0.00005 2.94282 D77 3.13782 0.00000 0.00000 0.00000 0.00000 3.13782 D78 -0.01750 0.00000 0.00000 0.00001 0.00001 -0.01749 D79 -0.00492 -0.00000 0.00000 0.00000 0.00000 -0.00492 D80 3.12295 0.00000 0.00000 0.00000 0.00000 3.12295 D81 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D82 -0.00585 -0.00000 0.00000 -0.00000 -0.00000 -0.00585 D83 0.00220 -0.00000 0.00000 -0.00000 -0.00000 0.00219 D84 3.13688 0.00000 0.00000 -0.00000 -0.00000 3.13688 D85 0.00445 0.00000 0.00000 -0.00000 -0.00000 0.00445 D86 3.13881 0.00000 0.00000 0.00000 0.00000 3.13881 D87 -3.12359 0.00000 0.00000 -0.00000 -0.00000 -3.12359 D88 0.01076 -0.00000 0.00000 -0.00000 -0.00000 0.01076 D89 3.13788 -0.00000 0.00000 -0.00000 -0.00000 3.13788 D90 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D91 0.00350 -0.00000 0.00000 -0.00000 -0.00000 0.00350 D92 -3.13561 -0.00000 0.00000 -0.00000 -0.00000 -3.13561 D93 -3.14056 -0.00000 0.00000 0.00000 0.00000 -3.14056 D94 0.00355 -0.00000 0.00000 0.00000 0.00000 0.00355 D95 -0.00145 -0.00000 0.00000 0.00000 0.00000 -0.00145 D96 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D97 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D98 -3.13370 -0.00000 0.00000 -0.00000 -0.00000 -3.13370 D99 3.14001 0.00000 0.00000 0.00000 0.00000 3.14001 D100 0.00536 -0.00000 0.00000 0.00000 0.00000 0.00536 D101 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D102 -0.00917 0.00000 0.00000 0.00000 0.00000 -0.00917 D103 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D104 3.13875 0.00000 0.00000 0.00000 0.00000 3.13876 D105 0.02865 0.00000 0.00000 -0.00000 -0.00000 0.02865 D106 -3.13394 0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11940 0.00000 0.00000 -0.00000 -0.00000 -3.11940 D108 0.00120 -0.00000 0.00000 0.00000 0.00000 0.00120 D109 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D110 -0.00129 0.00000 0.00000 -0.00000 -0.00000 -0.00129 D111 0.00109 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D112 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D113 -3.13827 -0.00000 0.00000 0.00000 0.00000 -3.13827 D114 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D115 0.00435 -0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14157 -0.00000 0.00000 0.00000 0.00000 -3.14157 D117 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D118 3.13423 -0.00000 0.00000 0.00000 0.00000 3.13423 D119 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12265 0.00000 0.00000 0.00000 0.00000 3.12266 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 0.00000 0.00000 -0.01617 D124 -3.13695 0.00000 0.00000 -0.00000 -0.00000 -3.13695 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000344 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-3.732846D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902584 8.103105 6.706877 2 9 0 -1.698113 11.030793 3.033346 3 9 0 2.321025 9.169911 -0.074355 4 8 0 1.177338 8.315310 4.492169 5 7 0 1.079700 11.286597 4.980809 6 7 0 2.365434 11.070270 5.325800 7 7 0 2.158772 13.024911 4.211945 8 7 0 -0.480472 7.326297 6.511774 9 7 0 3.576963 4.015022 12.028708 10 6 0 2.968375 12.139989 4.844410 11 6 0 0.977442 12.448238 4.315476 12 6 0 0.046942 10.313763 5.240819 13 6 0 0.063496 9.133595 4.239440 14 6 0 -1.258096 8.319208 4.395840 15 6 0 -1.262433 7.089530 3.487055 16 6 0 -1.427851 7.895330 5.824282 17 6 0 -2.170535 7.374817 8.072245 18 6 0 -0.877194 7.027840 7.795467 19 6 0 2.820684 4.525178 11.313159 20 6 0 0.069106 6.385339 8.712507 21 6 0 -0.209333 6.270860 10.078621 22 6 0 0.686387 5.659958 10.934119 23 6 0 1.889788 5.153237 10.432619 24 6 0 2.181318 5.264795 9.070436 25 6 0 1.275674 5.875438 8.223244 26 6 0 0.192690 9.629686 2.811839 27 6 0 1.221281 9.171721 1.994925 28 6 0 1.317595 9.628086 0.693550 29 6 0 0.423879 10.533490 0.153347 30 6 0 -0.604492 11.000383 0.960181 31 6 0 -0.698074 10.542402 2.259031 32 1 0 4.029049 12.289345 4.960749 33 1 0 0.037745 12.824105 3.946495 34 1 0 0.992100 7.854220 5.328232 35 1 0 -2.085123 8.975008 4.125276 36 1 0 -2.727378 7.232154 8.981959 37 1 0 -1.127504 6.672734 10.482535 38 1 0 0.464543 5.578130 11.988070 39 1 0 3.110603 4.872198 8.684046 40 1 0 1.494849 5.956582 7.169193 41 1 0 1.937691 8.464902 2.381604 42 1 0 0.534340 10.864959 -0.868180 43 1 0 -1.329083 11.713575 0.596377 44 1 0 -0.907526 10.831489 5.209387 45 1 0 0.199139 9.920966 6.243257 46 1 0 -0.411970 6.452173 3.721614 47 1 0 -2.177930 6.518010 3.627576 48 1 0 -1.197616 7.387363 2.442083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849426 0.000000 3 F 8.626080 5.410560 0.000000 4 O 4.647121 4.215476 4.784506 0.000000 5 N 5.382613 3.402102 5.619246 3.012781 0.000000 6 N 6.201892 4.665760 5.724946 3.113891 1.348676 7 N 7.487736 4.499019 5.767124 4.818930 2.185701 8 N 2.551103 5.225458 7.390831 2.793794 4.523491 9 N 9.328389 12.568373 13.214930 9.002782 10.430005 10 C 7.364332 5.127025 5.782272 4.237931 2.077012 11 C 6.297109 3.288100 5.641211 4.141531 1.342585 12 C 3.966868 2.903841 5.893295 2.414971 1.442429 13 C 3.993468 2.856098 4.868940 1.405029 2.493535 14 C 2.844633 3.066382 5.789338 2.437341 3.822679 15 C 3.752957 3.991144 5.463771 2.909514 5.033116 16 C 1.731180 4.206364 7.104403 2.955997 4.301157 17 C 1.711879 6.243384 9.474362 4.990964 5.951724 18 C 2.538392 6.274978 8.760774 4.097616 5.467060 19 C 8.171609 11.458528 12.308480 7.974434 9.425841 20 C 3.975452 7.546932 9.488620 4.771187 6.242532 21 C 4.688218 8.631879 10.857722 6.108280 7.266837 22 C 6.059642 9.846519 11.669546 6.985030 8.200955 23 C 6.749052 10.107815 11.256825 6.767217 8.246003 24 C 6.283986 9.205606 9.944679 5.592329 7.362113 25 C 4.971892 7.896591 8.988685 4.459099 6.311294 26 C 5.204084 2.363748 3.615427 2.349602 2.869943 27 C 6.352220 3.613493 2.343365 2.640378 3.661727 28 C 7.503038 4.066538 1.344051 4.021512 4.603026 29 C 7.740858 3.611725 2.347415 4.930862 4.929671 30 C 6.833737 2.344131 3.602713 4.781159 4.368509 31 C 5.531127 1.355791 4.055043 3.669335 3.335023 32 H 8.283785 6.172456 6.164453 4.913733 3.115215 33 H 6.209114 2.657633 5.893533 4.682486 2.125890 34 H 4.138982 4.753353 5.717081 0.972583 3.451027 35 H 2.844841 2.359733 6.090076 3.348652 4.011419 36 H 2.442386 7.132674 10.547894 6.047995 6.851390 37 H 4.410495 8.649202 11.383152 6.625318 7.511889 38 H 6.753077 10.704938 12.722009 8.011789 9.059069 39 H 7.106784 9.642742 9.787919 5.758851 7.680043 40 H 4.915152 7.283396 7.967248 3.582020 5.776715 41 H 6.501319 4.497515 2.583740 2.248333 3.931155 42 H 8.764803 4.498139 2.587584 5.970553 5.889471 43 H 7.269774 2.557576 4.499266 5.745220 5.020736 44 H 3.696865 2.323769 6.411108 3.345478 2.051448 45 H 3.624948 3.890348 6.706616 2.569303 2.057695 46 H 4.223806 4.805377 5.409689 2.567281 5.213665 47 H 3.538325 4.576958 6.401364 3.903284 5.931510 48 H 4.648405 3.724872 4.678757 3.271750 5.180282 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850057 6.687977 0.000000 9 N 9.806799 12.012125 7.606831 0.000000 10 C 1.318929 1.355934 6.151933 10.862762 0.000000 11 C 2.201379 1.318640 5.760514 11.720519 2.082932 12 C 2.440272 3.587302 3.289141 9.910126 3.467998 13 C 3.198407 4.419648 2.953935 9.960769 4.224064 14 C 4.643612 5.818286 2.463280 10.008221 5.715123 15 C 5.691106 6.889039 3.133121 10.287477 6.726759 16 C 4.971694 6.463444 1.301527 8.865656 6.189029 17 C 6.463307 8.097431 2.300812 7.744389 7.715839 18 C 5.740656 7.617322 1.376348 6.843750 7.044942 19 C 8.882227 11.095533 6.465075 1.159408 9.992591 20 C 6.220248 8.288890 2.455741 5.377792 7.515580 21 C 7.228629 9.254352 3.729593 4.819510 8.481832 22 C 7.971444 10.079587 4.867790 3.501338 9.180568 23 C 7.830524 10.036553 5.070832 2.586425 9.011444 24 C 6.910841 9.155591 4.228671 3.501590 8.108455 25 C 6.047234 8.245323 2.849240 4.820646 7.316171 26 C 3.621616 4.165734 4.410019 11.310545 4.258802 27 C 4.001037 4.543252 5.167541 11.524651 4.470180 28 C 4.963426 4.962369 6.510224 12.849009 5.124877 29 C 5.550858 5.068456 7.178686 13.908866 5.573272 30 C 5.280527 4.723167 6.658415 13.740165 5.399196 31 C 4.366783 4.258908 5.336339 12.503168 4.762280 32 H 2.094521 2.144691 6.882826 10.891503 1.077437 33 H 3.224369 2.146985 6.088933 12.467886 3.140519 34 H 3.497002 5.416942 1.961618 8.143546 4.744213 35 H 5.063481 5.866845 3.314895 10.914436 6.006005 36 H 7.350875 8.954526 3.340548 7.705669 8.581827 37 H 7.624360 9.511576 4.075872 5.620151 8.857514 38 H 8.840975 10.899225 5.825715 3.483119 10.017937 39 H 7.088667 9.347321 4.861809 3.484107 8.220938 40 H 5.505072 7.690734 2.492029 5.632028 6.768339 41 H 3.954642 4.918609 4.919577 10.749663 4.542465 42 H 6.462232 5.754289 8.247163 14.916732 6.339078 43 H 6.035788 5.192020 7.413520 14.629942 6.057702 44 H 3.283723 3.899766 3.763637 10.633814 4.107066 45 H 2.618294 4.195339 2.695604 8.930919 3.814382 46 H 5.622651 7.074605 2.924685 9.532004 6.711084 47 H 6.652006 7.841443 3.442860 10.486312 7.718276 48 H 5.880047 6.795565 4.132845 11.228208 6.761221 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439177 1.547847 0.000000 14 C 4.696060 2.528905 1.560222 0.000000 15 C 5.866777 3.896900 2.549975 1.529058 0.000000 16 C 5.365715 2.892103 2.503825 1.499645 2.477762 17 C 7.054266 4.644521 4.772272 3.903892 4.682948 18 C 6.703039 4.263513 4.238447 3.656526 4.326041 19 C 10.730330 8.835987 8.881278 8.881464 9.192151 20 C 7.544382 5.242673 5.249883 4.912731 5.438219 21 C 8.531253 6.309918 6.508896 6.131039 6.725176 22 C 9.485351 7.381087 7.567884 7.321319 7.829453 23 C 9.563934 7.548634 7.585120 7.508344 7.869344 24 C 8.698322 6.686822 6.541506 6.558266 6.809054 25 C 7.652535 5.486653 5.287311 5.200098 5.508856 26 C 3.289529 2.527677 1.516853 2.516186 3.004279 27 C 4.022435 3.635816 2.525820 3.555064 3.568026 28 C 4.602968 4.770993 3.793498 4.696200 4.572142 29 C 4.614760 5.106147 4.334252 5.072557 5.081153 30 C 3.982061 4.384026 3.832056 4.406774 4.702420 31 C 3.266272 3.081945 2.546909 3.134034 3.707947 32 H 3.123128 4.454047 5.119048 6.635887 7.563704 33 H 1.077244 2.824391 3.702209 4.709057 5.898042 34 H 4.704348 2.636345 1.919524 2.479707 3.009585 35 H 4.634523 2.753617 2.157486 1.089612 2.153874 36 H 7.918919 5.584737 5.822022 4.936898 5.688618 37 H 8.707460 6.489376 6.815464 6.306805 7.009184 38 H 10.311651 8.253848 8.534837 8.253663 8.805341 39 H 9.001731 7.131091 6.870145 7.025391 7.144839 40 H 7.110064 4.979968 4.552541 4.566420 4.737543 41 H 4.530884 3.894654 2.722373 3.780400 3.654376 42 H 5.438143 6.153149 5.413603 6.115846 6.037411 43 H 4.437509 5.042199 4.676268 5.095360 5.453647 44 H 2.639329 1.086296 2.183238 2.663891 4.134567 45 H 3.272491 1.087351 2.157228 2.846420 4.213059 46 H 6.183521 4.174980 2.772045 2.157853 1.088361 47 H 6.752568 4.686187 3.498521 2.163478 1.088355 48 H 5.818328 4.236232 2.805391 2.165446 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715941 6.598199 5.684344 0.000000 20 C 3.586475 2.530809 1.466033 4.218384 0.000000 21 C 4.714138 3.015059 2.496367 3.708435 1.398893 22 C 5.964673 4.392388 3.763910 2.446757 2.417183 23 C 6.305756 5.195479 4.257333 1.427017 2.791368 24 C 5.521171 4.938340 3.753447 2.446555 2.417679 25 C 4.140535 3.761289 2.479085 3.709155 1.398278 26 C 3.835226 6.192022 5.722832 10.258402 6.734905 27 C 4.828152 7.187982 6.530399 10.534607 7.363243 28 C 6.071600 8.466960 7.874999 11.877502 8.739440 29 C 6.522905 8.911629 8.507901 12.899066 9.517996 30 C 5.829130 8.135028 7.910538 12.682440 9.047151 31 C 4.500064 6.781975 6.560210 11.426543 7.714732 32 H 7.059094 8.501107 7.732417 10.104234 8.038291 33 H 5.474202 7.182831 7.017720 11.440485 8.010841 34 H 2.470611 4.214463 3.203813 7.088413 3.803006 35 H 2.117625 4.259867 4.326761 9.774129 5.691202 36 H 3.478433 1.076107 2.207417 6.598728 2.934285 37 H 4.825378 2.718517 2.721964 4.570571 2.155799 38 H 6.851486 5.050288 4.634634 2.667511 3.396656 39 H 6.157527 5.876038 4.619403 2.667716 3.397221 40 H 3.756288 4.032608 2.677013 4.580307 2.144386 41 H 4.848022 7.102760 6.268863 9.801724 6.920732 42 H 7.580101 9.971390 9.579911 13.921394 10.586454 43 H 6.474546 8.684553 8.601583 13.555185 9.809007 44 H 3.044646 4.662588 4.599618 9.535468 5.744033 45 H 2.631698 3.929812 3.455145 7.854358 4.314484 46 H 2.745165 4.782448 4.140545 8.473188 5.014471 47 H 2.699100 4.526505 4.395811 9.382201 5.560872 48 H 3.427872 5.713619 5.375002 10.150607 6.475095 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421629 1.397490 0.000000 25 C 2.409155 2.782540 2.404172 1.382320 0.000000 26 C 8.015576 9.053944 8.999723 7.885236 6.674619 27 C 8.706767 9.619136 9.369620 8.139323 7.047013 28 C 10.083752 11.000623 10.733179 9.484542 8.413110 29 C 10.820446 11.834072 11.694419 10.505342 9.356615 30 C 10.279616 11.387096 11.407788 10.316683 9.085823 31 C 8.923617 10.050480 10.126582 9.085112 7.826115 32 H 8.965415 9.529077 9.243475 8.345533 7.704748 33 H 8.978254 10.028591 10.214797 9.380450 8.252698 34 H 5.149435 6.027787 5.844306 4.703557 3.518109 35 H 6.802450 8.064191 8.377853 7.511512 6.139677 36 H 2.909864 4.235154 5.267308 5.289010 4.294270 37 H 1.080595 2.125993 3.378670 3.863240 3.393426 38 H 2.140088 1.080150 2.152042 3.399719 3.862673 39 H 3.863039 3.400031 2.151018 1.080277 2.141447 40 H 3.386411 3.862157 3.383975 2.136477 1.079651 41 H 8.286592 9.087298 8.705645 7.418929 6.424045 42 H 11.895009 12.899977 12.734561 11.526077 10.397061 43 H 10.990448 12.148140 12.253604 11.212464 9.951769 44 H 6.707925 7.877681 8.206684 7.445585 6.197753 45 H 5.310381 6.355925 6.568126 5.796715 4.630937 46 H 6.362820 7.338544 7.212691 6.061758 4.842049 47 H 6.749255 7.894690 8.044720 7.085076 5.784500 48 H 7.780745 8.868374 8.852798 7.736766 6.467218 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425216 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390002 2.373277 2.711019 2.385951 1.380404 32 H 5.138993 5.138019 5.713428 6.260302 6.255850 33 H 3.393489 4.306889 4.736476 4.447919 3.557598 34 H 3.181755 3.591554 4.973210 5.854980 5.614919 35 H 2.709640 3.938197 4.876653 4.949765 4.038842 36 H 7.235007 8.256662 9.528904 9.938492 9.113458 37 H 8.326227 9.154302 10.513650 11.135724 10.472694 38 H 10.034552 10.646572 12.028967 12.830351 12.335235 39 H 8.101280 8.173113 9.470026 10.584968 10.536351 40 H 5.845840 6.097951 7.446161 8.444949 8.270369 41 H 2.141694 1.078126 2.141738 3.396441 3.861580 42 H 3.896814 3.396515 2.140641 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898801 4.197549 5.176111 5.236887 4.263345 45 H 3.443765 4.433336 5.668860 6.124760 5.451775 46 H 3.360043 3.611773 4.716671 5.485282 5.324359 47 H 3.995972 4.611113 5.522660 5.913016 5.448154 48 H 2.664147 3.038906 3.795326 4.214935 3.949905 31 32 33 34 35 31 C 0.000000 32 H 5.718109 0.000000 33 H 2.931746 4.152732 0.000000 34 H 4.416220 5.387803 5.245927 0.000000 35 H 2.804193 7.004708 4.399327 3.488921 0.000000 36 H 7.763606 9.348508 8.016964 5.250829 5.199750 37 H 9.098613 9.414164 9.050801 5.696971 6.828781 38 H 10.984074 10.350331 10.832971 7.057787 8.936617 39 H 9.377529 8.349884 9.752932 4.964072 8.038098 40 H 7.067414 7.169608 7.724753 2.691269 5.585027 41 H 3.358316 5.064793 5.006130 3.154313 4.414027 42 H 3.376734 6.943938 5.221681 6.904318 5.947108 43 H 2.129375 6.934611 3.784810 6.532454 4.530394 44 H 2.971875 5.153342 2.541447 3.533672 2.451235 45 H 4.131008 4.682121 3.705318 2.395307 3.255538 46 H 4.353272 7.438459 6.391740 2.553110 3.054027 47 H 4.500958 8.579757 6.691619 3.837548 2.508617 48 H 3.199581 7.595467 5.774733 3.652761 2.478189 36 37 38 39 40 36 H 0.000000 37 H 2.263687 0.000000 38 H 4.686242 2.449369 0.000000 39 H 6.303980 4.943485 4.291450 0.000000 40 H 4.768690 4.285772 4.942300 2.466036 0.000000 41 H 8.176015 8.844907 10.138433 7.348743 5.422987 42 H 10.993693 12.213730 13.901029 11.566994 9.466473 43 H 9.610221 11.098957 13.062598 11.485890 9.182564 44 H 5.522624 6.719355 8.685097 7.983219 5.777280 45 H 4.826458 5.502951 7.206494 6.318555 4.272302 46 H 5.800062 6.802256 8.358620 6.287335 3.970815 47 H 5.429669 6.936699 8.818384 7.499677 5.132986 48 H 6.718201 8.072451 9.857077 7.990551 5.625128 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657505 6.246352 4.715469 0.000000 45 H 4.478287 7.181644 6.118510 1.767101 0.000000 46 H 3.371589 6.436955 6.187937 4.651608 4.331820 47 H 4.720293 6.816465 6.074752 4.766776 4.906358 48 H 3.315856 5.104036 4.705319 4.427655 4.776922 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389123 0.0704133 0.0657427 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6406231080 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6007712632 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= 0.000010 -0.000026 0.000029 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 31. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3188 385. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 31. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2977 2429. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 A.U. after 5 cycles NFock= 5 Conv=0.30D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000128 0.000005671 0.000002236 2 9 0.000002845 0.000004335 0.000002028 3 9 -0.000002782 -0.000002358 -0.000001231 4 8 -0.000001010 -0.000001349 -0.000000475 5 7 0.000004457 -0.000001338 0.000000282 6 7 0.000004637 -0.000003706 -0.000000887 7 7 0.000007298 -0.000003184 -0.000000269 8 7 -0.000001451 0.000001278 0.000000272 9 7 -0.000003700 -0.000007396 -0.000003409 10 6 0.000006194 -0.000004563 -0.000000993 11 6 0.000006570 -0.000000936 0.000000176 12 6 0.000003173 0.000000596 0.000000599 13 6 0.000000171 0.000000902 0.000000327 14 6 -0.000001002 0.000003241 0.000001102 15 6 -0.000004090 0.000003377 0.000000838 16 6 -0.000000992 0.000003018 0.000001103 17 6 -0.000000271 0.000004072 0.000001578 18 6 -0.000001134 0.000001611 0.000000471 19 6 -0.000003006 -0.000006007 -0.000002399 20 6 -0.000001653 -0.000000217 -0.000000257 21 6 -0.000000880 -0.000000058 -0.000000132 22 6 -0.000001550 -0.000001761 -0.000000911 23 6 -0.000002671 -0.000003970 -0.000001880 24 6 -0.000003528 -0.000004159 -0.000002245 25 6 -0.000002836 -0.000002370 -0.000001288 26 6 0.000000219 0.000000807 0.000000277 27 6 -0.000001246 -0.000000888 -0.000000427 28 6 -0.000001317 -0.000000727 -0.000000572 29 6 -0.000000034 0.000001038 0.000000409 30 6 0.000001333 0.000002727 0.000001291 31 6 0.000001455 0.000002586 0.000001022 32 1 0.000006552 -0.000006649 -0.000001728 33 1 0.000006845 0.000000916 0.000001211 34 1 -0.000001337 -0.000001113 -0.000000736 35 1 -0.000000097 0.000004721 0.000001820 36 1 0.000000152 0.000004800 0.000001890 37 1 0.000000175 0.000001579 0.000000625 38 1 -0.000000783 -0.000001708 -0.000000712 39 1 -0.000004377 -0.000005854 -0.000002791 40 1 -0.000003507 -0.000002539 -0.000001383 41 1 -0.000002292 -0.000002203 -0.000001106 42 1 -0.000000152 0.000001056 0.000000387 43 1 0.000002402 0.000004153 0.000001902 44 1 0.000004056 0.000002336 0.000001439 45 1 0.000003172 -0.000000011 0.000000374 46 1 -0.000005008 0.000001761 0.000000056 47 1 -0.000004950 0.000005031 0.000001325 48 1 -0.000004180 0.000003453 0.000000791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007396 RMS 0.000002783 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 0.000000053 Search for a local minimum. Step number 76 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 76 DE= 1.77D-11 DEPred=-3.73D-11 R=-4.75D-01 Trust test=-4.75D-01 RLast= 1.96D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00198 0.00231 0.00285 0.00356 0.00692 Eigenvalues --- 0.00843 0.01138 0.01353 0.01687 0.01771 Eigenvalues --- 0.01826 0.01891 0.01958 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02241 Eigenvalues --- 0.02252 0.02257 0.02273 0.02282 0.02286 Eigenvalues --- 0.02299 0.02312 0.02317 0.02326 0.02538 Eigenvalues --- 0.02589 0.02667 0.03177 0.03832 0.04724 Eigenvalues --- 0.04837 0.04973 0.05384 0.05453 0.05596 Eigenvalues --- 0.05697 0.05942 0.05980 0.06544 0.06953 Eigenvalues --- 0.07555 0.08272 0.08468 0.09614 0.12745 Eigenvalues --- 0.14886 0.15517 0.15801 0.15900 0.15987 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16012 Eigenvalues --- 0.16028 0.16080 0.16170 0.16463 0.17112 Eigenvalues --- 0.19195 0.19505 0.20842 0.22055 0.22277 Eigenvalues --- 0.22815 0.22900 0.23113 0.23637 0.24052 Eigenvalues --- 0.24287 0.24663 0.24951 0.25000 0.25084 Eigenvalues --- 0.25258 0.25711 0.25842 0.26459 0.26506 Eigenvalues --- 0.29488 0.30038 0.30550 0.31351 0.32575 Eigenvalues --- 0.33711 0.34185 0.34844 0.34948 0.34995 Eigenvalues --- 0.35065 0.35132 0.35374 0.35846 0.35950 Eigenvalues --- 0.35988 0.36004 0.36042 0.36078 0.36180 Eigenvalues --- 0.36408 0.36495 0.36626 0.37229 0.38513 Eigenvalues --- 0.39215 0.40306 0.41490 0.42362 0.42918 Eigenvalues --- 0.43232 0.43863 0.46110 0.46302 0.46892 Eigenvalues --- 0.47076 0.47349 0.47630 0.48017 0.48317 Eigenvalues --- 0.48839 0.49466 0.50628 0.52199 0.52834 Eigenvalues --- 0.53481 0.53809 0.54571 0.55822 0.60185 Eigenvalues --- 0.63654 0.67507 1.29097 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-6.33732205D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45204 0.54796 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003239 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 0.00000 -0.00000 0.00000 -0.00000 3.27146 R2 3.23498 0.00000 0.00000 -0.00000 0.00000 3.23498 R3 2.56207 0.00000 0.00000 0.00000 0.00000 2.56207 R4 2.53989 -0.00000 -0.00000 -0.00000 -0.00000 2.53989 R5 2.65512 0.00000 -0.00000 0.00000 0.00000 2.65512 R6 1.83791 -0.00000 0.00000 -0.00000 -0.00000 1.83791 R7 2.54863 0.00000 0.00000 0.00000 0.00000 2.54863 R8 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R9 2.72579 -0.00000 -0.00000 -0.00000 -0.00000 2.72579 R10 2.49241 0.00000 0.00000 -0.00000 -0.00000 2.49241 R11 2.56234 -0.00000 0.00000 -0.00000 0.00000 2.56234 R12 2.49187 -0.00000 -0.00000 -0.00000 -0.00000 2.49187 R13 2.45953 -0.00000 0.00000 -0.00000 0.00000 2.45953 R14 2.60092 -0.00000 -0.00000 0.00000 -0.00000 2.60092 R15 2.19096 -0.00000 -0.00000 -0.00000 -0.00000 2.19096 R16 2.03606 0.00000 -0.00000 0.00000 -0.00000 2.03606 R17 2.03570 -0.00000 -0.00000 -0.00000 -0.00000 2.03570 R18 2.92501 -0.00000 -0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 -0.00000 0.00000 -0.00000 2.05280 R20 2.05480 0.00000 -0.00000 0.00000 -0.00000 2.05480 R21 2.94839 0.00000 0.00000 -0.00000 0.00000 2.94839 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 -0.00000 0.00000 -0.00000 2.88950 R24 2.83392 0.00000 -0.00000 0.00000 -0.00000 2.83392 R25 2.05907 -0.00000 -0.00000 0.00000 -0.00000 2.05907 R26 2.05670 0.00000 0.00000 0.00000 0.00000 2.05670 R27 2.05669 -0.00000 -0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 -0.00000 0.00000 0.00000 2.05700 R29 2.58397 -0.00000 -0.00000 0.00000 -0.00000 2.58397 R30 2.03355 0.00000 0.00000 -0.00000 0.00000 2.03355 R31 2.77040 -0.00000 -0.00000 0.00000 -0.00000 2.77040 R32 2.69667 0.00000 0.00000 -0.00000 0.00000 2.69667 R33 2.64352 -0.00000 -0.00000 0.00000 -0.00000 2.64352 R34 2.64236 0.00000 0.00000 0.00000 0.00000 2.64236 R35 2.60987 -0.00000 0.00000 -0.00000 0.00000 2.60987 R36 2.04203 -0.00000 0.00000 -0.00000 0.00000 2.04203 R37 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64087 0.00000 0.00000 0.00000 0.00000 2.64087 R40 2.61221 -0.00000 -0.00000 -0.00000 -0.00000 2.61221 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 0.00000 2.04024 R43 2.62874 -0.00000 0.00000 0.00000 0.00000 2.62874 R44 2.62672 0.00000 -0.00000 0.00000 0.00000 2.62672 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 -0.00000 -0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 0.00000 -0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 -0.00000 -0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 -0.00000 0.00000 2.04058 A1 1.56208 0.00000 0.00000 -0.00000 0.00000 1.56208 A2 1.85432 -0.00000 0.00000 -0.00000 0.00000 1.85433 A3 1.91575 -0.00000 -0.00000 -0.00000 -0.00000 1.91575 A4 2.12737 0.00000 -0.00000 -0.00000 -0.00000 2.12737 A5 2.23743 0.00000 0.00000 0.00000 0.00000 2.23743 A6 1.78478 0.00000 0.00000 -0.00000 0.00000 1.78478 A7 1.78531 0.00000 0.00000 0.00000 0.00000 1.78531 A8 1.95806 0.00000 -0.00000 0.00000 -0.00000 1.95806 A9 2.01154 -0.00000 -0.00000 0.00000 -0.00000 2.01154 A10 2.12122 0.00000 0.00000 -0.00000 -0.00000 2.12122 A11 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A12 1.92736 0.00000 0.00000 -0.00000 0.00000 1.92736 A13 2.13895 0.00000 -0.00000 0.00000 -0.00000 2.13894 A14 2.21680 -0.00000 0.00000 -0.00000 0.00000 2.21680 A15 1.97138 0.00000 0.00000 -0.00000 -0.00000 1.97138 A16 1.87805 0.00000 0.00000 0.00000 0.00000 1.87805 A17 1.88557 -0.00000 -0.00000 -0.00000 -0.00000 1.88557 A18 1.93271 -0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.89600 -0.00000 -0.00000 -0.00000 -0.00000 1.89600 A20 1.89845 0.00000 0.00000 0.00000 0.00000 1.89845 A21 1.91363 -0.00000 -0.00000 -0.00000 -0.00000 1.91363 A22 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A23 1.86737 -0.00000 0.00000 -0.00000 -0.00000 1.86737 A24 1.90082 -0.00000 -0.00000 0.00000 -0.00000 1.90082 A25 1.93953 0.00000 0.00000 0.00000 0.00000 1.93953 A26 1.91474 0.00000 -0.00000 -0.00000 -0.00000 1.91474 A27 1.94185 0.00000 0.00000 0.00000 0.00000 1.94185 A28 1.91655 -0.00000 -0.00000 0.00000 -0.00000 1.91654 A29 1.87956 -0.00000 -0.00000 -0.00000 -0.00000 1.87956 A30 1.91611 -0.00000 0.00000 -0.00000 -0.00000 1.91611 A31 1.91165 0.00000 0.00000 -0.00000 0.00000 1.91165 A32 1.89729 0.00000 0.00000 0.00000 0.00000 1.89729 A33 1.91840 -0.00000 -0.00000 -0.00000 -0.00000 1.91840 A34 1.92619 -0.00000 -0.00000 -0.00000 -0.00000 1.92619 A35 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A36 1.89860 0.00000 -0.00000 -0.00000 -0.00000 1.89860 A37 1.89715 -0.00000 -0.00000 -0.00000 -0.00000 1.89715 A38 1.89412 -0.00000 0.00000 0.00000 0.00000 1.89412 A39 1.98586 -0.00000 0.00000 0.00000 0.00000 1.98586 A40 2.15091 0.00000 0.00000 0.00000 0.00000 2.15092 A41 2.14638 -0.00000 -0.00000 -0.00000 -0.00000 2.14637 A42 1.92942 -0.00000 -0.00000 0.00000 -0.00000 1.92942 A43 2.10526 0.00000 0.00000 -0.00000 0.00000 2.10526 A44 2.24839 -0.00000 -0.00000 0.00000 -0.00000 2.24839 A45 1.98930 0.00000 0.00000 -0.00000 0.00000 1.98930 A46 2.08563 -0.00000 -0.00000 0.00000 -0.00000 2.08563 A47 2.20822 -0.00000 0.00000 0.00000 0.00000 2.20822 A48 2.11560 -0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.09200 -0.00000 -0.00000 0.00000 -0.00000 2.09200 A50 2.07558 0.00000 0.00000 -0.00000 0.00000 2.07558 A51 2.10834 0.00000 -0.00000 0.00000 -0.00000 2.10834 A52 2.09869 0.00000 -0.00000 0.00000 -0.00000 2.09869 A53 2.07607 -0.00000 0.00000 -0.00000 0.00000 2.07607 A54 2.08995 -0.00000 -0.00000 0.00000 -0.00000 2.08995 A55 2.09985 0.00000 0.00000 -0.00000 0.00000 2.09985 A56 2.09336 -0.00000 -0.00000 0.00000 -0.00000 2.09336 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09498 0.00000 -0.00000 0.00000 -0.00000 2.09498 A59 2.09444 -0.00000 0.00000 -0.00000 0.00000 2.09444 A60 2.08976 0.00000 -0.00000 0.00000 -0.00000 2.08976 A61 2.09333 -0.00000 -0.00000 0.00000 -0.00000 2.09333 A62 2.10009 0.00000 0.00000 -0.00000 0.00000 2.10009 A63 2.10828 -0.00000 -0.00000 0.00000 -0.00000 2.10828 A64 2.08217 0.00000 -0.00000 0.00000 -0.00000 2.08217 A65 2.09271 -0.00000 0.00000 -0.00000 0.00000 2.09272 A66 2.10367 0.00000 -0.00000 -0.00000 -0.00000 2.10367 A67 2.13468 -0.00000 0.00000 0.00000 0.00000 2.13468 A68 2.04482 -0.00000 -0.00000 -0.00000 -0.00000 2.04482 A69 2.08939 -0.00000 0.00000 -0.00000 0.00000 2.08939 A70 2.09042 -0.00000 -0.00000 -0.00000 -0.00000 2.09042 A71 2.10338 0.00000 0.00000 0.00000 0.00000 2.10338 A72 2.06839 0.00000 0.00000 -0.00000 0.00000 2.06839 A73 2.07459 -0.00000 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-0.00100 D115 0.00435 -0.00000 -0.00000 -0.00000 -0.00000 0.00435 D116 -3.14157 -0.00000 -0.00000 -0.00000 -0.00000 -3.14157 D117 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D118 3.13423 -0.00000 -0.00000 0.00000 -0.00000 3.13423 D119 3.14144 0.00000 0.00000 -0.00000 0.00000 3.14144 D120 -0.00298 0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12266 -0.00000 -0.00000 -0.00000 -0.00000 3.12265 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 -0.00000 -0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-3.505811D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902572 8.103137 6.706889 2 9 0 -1.698129 11.030780 3.033326 3 9 0 2.321040 9.169913 -0.074343 4 8 0 1.177342 8.315333 4.492181 5 7 0 1.079682 11.286611 4.980816 6 7 0 2.365406 11.070299 5.325854 7 7 0 2.158770 13.024913 4.211946 8 7 0 -0.480472 7.326292 6.511771 9 7 0 3.576959 4.014980 12.028683 10 6 0 2.968357 12.140010 4.844460 11 6 0 0.977439 12.448235 4.315452 12 6 0 0.046922 10.313777 5.240815 13 6 0 0.063492 9.133605 4.239441 14 6 0 -1.258093 8.319206 4.395840 15 6 0 -1.262414 7.089523 3.487061 16 6 0 -1.427849 7.895334 5.824283 17 6 0 -2.170521 7.374848 8.072256 18 6 0 -0.877188 7.027850 7.795470 19 6 0 2.820681 4.525146 11.313140 20 6 0 0.069111 6.385340 8.712505 21 6 0 -0.209309 6.270892 10.078626 22 6 0 0.686410 5.659980 10.934118 23 6 0 1.889787 5.153217 10.432605 24 6 0 2.181298 5.264745 9.070415 25 6 0 1.275656 5.875398 8.223229 26 6 0 0.192688 9.629688 2.811837 27 6 0 1.221288 9.171728 1.994932 28 6 0 1.317602 9.628084 0.693553 29 6 0 0.423881 10.533476 0.153341 30 6 0 -0.604498 11.000365 0.960166 31 6 0 -0.698082 10.542392 2.259019 32 1 0 4.029025 12.289376 4.960831 33 1 0 0.037753 12.824089 3.946432 34 1 0 0.992100 7.854238 5.328240 35 1 0 -2.085125 8.974997 4.125268 36 1 0 -2.727359 7.232198 8.981976 37 1 0 -1.127461 6.672799 10.482548 38 1 0 0.464581 5.578175 11.988074 39 1 0 3.110565 4.872114 8.684017 40 1 0 1.494814 5.956519 7.169173 41 1 0 1.937702 8.464918 2.381619 42 1 0 0.534343 10.864939 -0.868188 43 1 0 -1.329095 11.713548 0.596354 44 1 0 -0.907548 10.831501 5.209369 45 1 0 0.199107 9.920984 6.243256 46 1 0 -0.411946 6.452175 3.721628 47 1 0 -2.177906 6.517995 3.627582 48 1 0 -1.197595 7.387350 2.442088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849417 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647112 4.215477 4.784506 0.000000 5 N 5.382581 3.402117 5.619254 3.012771 0.000000 6 N 6.201846 4.665787 5.724995 3.113895 1.348677 7 N 7.487710 4.499042 5.767117 4.818908 2.185701 8 N 2.551103 5.225467 7.390826 2.793795 4.523497 9 N 9.328389 12.568391 13.214913 9.002781 10.430026 10 C 7.364292 5.127055 5.782311 4.237923 2.077012 11 C 6.297090 3.288114 5.641185 4.141506 1.342585 12 C 3.966839 2.903843 5.893297 2.414970 1.442428 13 C 3.993457 2.856098 4.868940 1.405029 2.493534 14 C 2.844635 3.066384 5.789338 2.437343 3.822680 15 C 3.752975 3.991144 5.463769 2.909516 5.033117 16 C 1.731180 4.206366 7.104401 2.955996 4.301151 17 C 1.711879 6.243381 9.474358 4.990955 5.951698 18 C 2.538391 6.274983 8.760768 4.097611 5.467052 19 C 8.171609 11.458545 12.308464 7.974432 9.425859 20 C 3.975452 7.546942 9.488611 4.771182 6.242533 21 C 4.688219 8.631881 10.857705 6.108265 7.266815 22 C 6.059643 9.846524 11.669527 6.985017 8.200942 23 C 6.749051 10.107830 11.256811 6.767214 8.246017 24 C 6.283984 9.205627 9.944671 5.592338 7.362150 25 C 4.971891 7.896611 8.988680 4.459110 6.311329 26 C 5.204077 2.363748 3.615427 2.349602 2.869951 27 C 6.352216 3.613493 2.343365 2.640378 3.661733 28 C 7.503035 4.066538 1.344051 4.021513 4.603036 29 C 7.740855 3.611725 2.347415 4.930862 4.929686 30 C 6.833732 2.344130 3.602713 4.781159 4.368527 31 C 5.531120 1.355791 4.055043 3.669335 3.335039 32 H 8.283740 6.172490 6.164515 4.913730 3.115215 33 H 6.209108 2.657631 5.893474 4.682455 2.125890 34 H 4.138973 4.753355 5.717078 0.972583 3.451023 35 H 2.844842 2.359735 6.090076 3.348652 4.011424 36 H 2.442387 7.132669 10.547890 6.047985 6.851357 37 H 4.410497 8.649195 11.383132 6.625294 7.511843 38 H 6.753079 10.704940 12.721987 8.011771 9.059043 39 H 7.106782 9.642770 9.787916 5.758871 7.680101 40 H 4.915148 7.283423 7.967250 3.582049 5.776774 41 H 6.501315 4.497515 2.583741 2.248332 3.931154 42 H 8.764800 4.498138 2.587584 5.970553 5.889486 43 H 7.269768 2.557575 4.499266 5.745220 5.020755 44 H 3.696844 2.323767 6.411105 3.345478 2.051449 45 H 3.624905 3.890347 6.706621 2.569303 2.057693 46 H 4.223822 4.805377 5.409687 2.567284 5.213662 47 H 3.538354 4.576959 6.401362 3.903286 5.931510 48 H 4.648421 3.724873 4.678755 3.271752 5.180286 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850052 6.687980 0.000000 9 N 9.806799 12.012141 7.606829 0.000000 10 C 1.318929 1.355934 6.151929 10.862761 0.000000 11 C 2.201379 1.318640 5.760523 11.720547 2.082932 12 C 2.440272 3.587302 3.289154 9.910154 3.467998 13 C 3.198419 4.419641 2.953940 9.960776 4.224069 14 C 4.643618 5.818286 2.463278 10.008216 5.715128 15 C 5.691117 6.889036 3.133108 10.287451 6.726766 16 C 4.971681 6.463439 1.301527 8.865654 6.189019 17 C 6.463259 8.097406 2.300812 7.744389 7.715796 18 C 5.740628 7.617312 1.376348 6.843749 7.044917 19 C 8.882224 11.095545 6.465073 1.159408 9.992587 20 C 6.220227 8.288886 2.455740 5.377792 7.515560 21 C 7.228575 9.254325 3.729591 4.819511 8.481781 22 C 7.971399 10.079567 4.867788 3.501338 9.180524 23 C 7.830516 10.036560 5.070830 2.586425 9.011435 24 C 6.910868 9.155624 4.228671 3.501590 8.108480 25 C 6.047258 8.245353 2.849240 4.820646 7.316193 26 C 3.621649 4.165734 4.410021 11.310547 4.258827 27 C 4.001078 4.543244 5.167539 11.524643 4.470209 28 C 4.963475 4.962368 6.510221 12.849000 5.124918 29 C 5.550909 5.068469 7.178686 13.908862 5.573321 30 C 5.280573 4.723190 6.658417 13.740170 5.399243 31 C 4.366821 4.258925 5.336343 12.503176 4.762317 32 H 2.094521 2.144691 6.882818 10.891488 1.077437 33 H 3.224369 2.146985 6.088948 12.467926 3.140519 34 H 3.497002 5.416928 1.961617 8.143546 4.744205 35 H 5.063489 5.866854 3.314896 10.914437 6.006016 36 H 7.350816 8.954495 3.340548 7.705669 8.581773 37 H 7.624278 9.511525 4.075870 5.620152 8.857436 38 H 8.840913 10.899190 5.825713 3.483120 10.017874 39 H 7.088724 9.347377 4.861809 3.484106 8.220993 40 H 5.505134 7.690788 2.492029 5.632028 6.768396 41 H 3.954676 4.918590 4.919573 10.749649 4.542481 42 H 6.462285 5.754304 8.247162 14.916727 6.339131 43 H 6.035833 5.192050 7.413524 14.629951 6.057752 44 H 3.283720 3.899771 3.763659 10.633851 4.107066 45 H 2.618282 4.195340 2.695617 8.930954 3.814375 46 H 5.622659 7.074594 2.924667 9.531970 6.711086 47 H 6.652013 7.841443 3.442844 10.486280 7.718281 48 H 5.880067 6.795565 4.132834 11.228181 6.761237 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439165 1.547847 0.000000 14 C 4.696057 2.528905 1.560222 0.000000 15 C 5.866769 3.896899 2.549975 1.529058 0.000000 16 C 5.365715 2.892101 2.503824 1.499645 2.477762 17 C 7.054253 4.644503 4.772264 3.903892 4.682956 18 C 6.703040 4.263514 4.238445 3.656525 4.326036 19 C 10.730355 8.836012 8.881284 8.881460 9.192127 20 C 7.544391 5.242684 5.249885 4.912729 5.438207 21 C 8.531243 6.309911 6.508888 6.131036 6.725170 22 C 9.485349 7.381088 7.567879 7.321315 7.829442 23 C 9.563955 7.548656 7.585125 7.508340 7.869322 24 C 8.698361 6.686862 6.541520 6.558262 6.809024 25 C 7.652571 5.486691 5.287326 5.200095 5.508828 26 C 3.289514 2.527678 1.516853 2.516186 3.004278 27 C 4.022410 3.635818 2.525820 3.555064 3.568025 28 C 4.602946 4.770995 3.793498 4.696200 4.572140 29 C 4.614748 5.106150 4.334252 5.072556 5.081152 30 C 3.982060 4.384029 3.832056 4.406774 4.702419 31 C 3.266272 3.081948 2.546910 3.134034 3.707946 32 H 3.123128 4.454047 5.119057 6.635893 7.563716 33 H 1.077244 2.824390 3.702187 4.709050 5.898025 34 H 4.704335 2.636349 1.919525 2.479704 3.009578 35 H 4.634529 2.753616 2.157486 1.089612 2.153875 36 H 7.918902 5.584715 5.822012 4.936899 5.688629 37 H 8.707430 6.489349 6.815447 6.306801 7.009187 38 H 10.311638 8.253840 8.534827 8.253659 8.805334 39 H 9.001788 7.131145 6.870168 7.025388 7.144801 40 H 7.110118 4.980025 4.552569 4.566417 4.737505 41 H 4.530854 3.894654 2.722372 3.780400 3.654375 42 H 5.438133 6.153152 5.413603 6.115846 6.037409 43 H 4.437517 5.042202 4.676269 5.095359 5.453645 44 H 2.639336 1.086296 2.183238 2.663895 4.134570 45 H 3.272496 1.087351 2.157227 2.846413 4.213054 46 H 6.183507 4.174979 2.772046 2.157853 1.088361 47 H 6.752564 4.686186 3.498521 2.163478 1.088354 48 H 5.818318 4.236232 2.805392 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715940 6.598199 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714137 3.015061 2.496367 3.708435 1.398893 22 C 5.964672 4.392389 3.763910 2.446757 2.417182 23 C 6.305755 5.195478 4.257333 1.427017 2.791368 24 C 5.521170 4.938339 3.753447 2.446555 2.417678 25 C 4.140534 3.761287 2.479084 3.709155 1.398279 26 C 3.835225 6.192016 5.722830 10.258404 6.734905 27 C 4.828150 7.187977 6.530394 10.534599 7.363237 28 C 6.071599 8.466955 7.874994 11.877493 8.739434 29 C 6.522905 8.911626 8.507898 12.899062 9.517993 30 C 5.829130 8.135025 7.910538 12.682444 9.047152 31 C 4.500065 6.781971 6.560211 11.426550 7.714736 32 H 7.059081 8.501054 7.732383 10.104216 8.038260 33 H 5.474207 7.182835 7.017734 11.440522 8.010863 34 H 2.470607 4.214453 3.203807 7.088413 3.803002 35 H 2.117625 4.259869 4.326763 9.774130 5.691204 36 H 3.478433 1.076107 2.207416 6.598727 2.934284 37 H 4.825376 2.718520 2.721964 4.570572 2.155799 38 H 6.851485 5.050290 4.634634 2.667511 3.396655 39 H 6.157527 5.876036 4.619403 2.667716 3.397220 40 H 3.756287 4.032604 2.677012 4.580307 2.144386 41 H 4.848020 7.102753 6.268856 9.801710 6.920722 42 H 7.580100 9.971387 9.579908 13.921389 10.586450 43 H 6.474546 8.684551 8.601584 13.555193 9.809010 44 H 3.044652 4.662582 4.599630 9.535503 5.744055 45 H 2.631688 3.929782 3.455141 7.854390 4.314495 46 H 2.745164 4.782455 4.140536 8.473156 5.014452 47 H 2.699101 4.526520 4.395806 9.382171 5.560857 48 H 3.427872 5.713627 5.374997 10.150582 6.475082 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421629 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015568 9.053938 8.999724 7.885246 6.674629 27 C 8.706754 9.619122 9.369613 8.139324 7.047016 28 C 10.083738 11.000610 10.733171 9.484541 8.413111 29 C 10.820436 11.834063 11.694415 10.505345 9.356619 30 C 10.279611 11.387093 11.407791 10.316693 9.085833 31 C 8.923613 10.050478 10.126588 9.085126 7.826128 32 H 8.965347 9.529015 9.243452 8.345551 7.704764 33 H 8.978264 10.028608 10.214830 9.380495 8.252739 34 H 5.149421 6.027776 5.844305 4.703567 3.518121 35 H 6.802451 8.064191 8.377854 7.511512 6.139678 36 H 2.909867 4.235156 5.267307 5.289008 4.294267 37 H 1.080595 2.125993 3.378670 3.863240 3.393426 38 H 2.140088 1.080150 2.152042 3.399719 3.862673 39 H 3.863039 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286575 9.087280 8.705633 7.418925 6.424043 42 H 11.895000 12.899967 12.734556 11.526078 10.397064 43 H 10.990446 12.148140 12.253611 11.212477 9.951781 44 H 6.707932 7.877695 8.206716 7.445631 6.197797 45 H 5.310371 6.355927 6.568154 5.796764 4.630984 46 H 6.362809 7.338526 7.212661 6.061718 4.842012 47 H 6.749252 7.894680 8.044694 7.085036 5.784462 48 H 7.780739 8.868362 8.852776 7.736736 6.467191 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390003 2.373277 2.711019 2.385951 1.380404 32 H 5.139027 5.138062 5.713488 6.260368 6.255910 33 H 3.393451 4.306838 4.736421 4.447869 3.557561 34 H 3.181755 3.591552 4.973208 5.854978 5.614919 35 H 2.709641 3.938198 4.876653 4.949765 4.038842 36 H 7.235001 8.256656 9.528899 9.938488 9.113454 37 H 8.326211 9.154283 10.513632 11.135709 10.472682 38 H 10.034541 10.646555 12.028949 12.830339 12.335228 39 H 8.101296 8.173120 9.470030 10.584976 10.536367 40 H 5.845860 6.097963 7.446170 8.444959 8.270385 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898798 4.197546 5.176108 5.236883 4.263342 45 H 3.443766 4.433339 5.668864 6.124764 5.451778 46 H 3.360043 3.611772 4.716670 5.485281 5.324357 47 H 3.995971 4.611112 5.522658 5.913014 5.448152 48 H 2.664147 3.038905 3.795324 4.214933 3.949903 31 32 33 34 35 31 C 0.000000 32 H 5.718154 0.000000 33 H 2.931716 4.152732 0.000000 34 H 4.416221 5.387796 5.245912 0.000000 35 H 2.804194 7.004720 4.399329 3.488919 0.000000 36 H 7.763601 9.348442 8.016969 5.250818 5.199752 37 H 9.098601 9.414066 9.050796 5.696949 6.828780 38 H 10.984068 10.350247 10.832981 7.057771 8.936617 39 H 9.377549 8.349937 9.752989 4.964090 8.038099 40 H 7.067435 7.169663 7.724805 2.691299 5.585028 41 H 3.358316 5.064824 5.006078 3.154310 4.414027 42 H 3.376734 6.944011 5.221631 6.904316 5.947109 43 H 2.129375 6.934673 3.784784 6.532454 4.530395 44 H 2.971873 5.153341 2.541459 3.533679 2.451238 45 H 4.131009 4.682111 3.705328 2.395314 3.255530 46 H 4.353271 7.438465 6.391717 2.553101 3.054028 47 H 4.500957 8.579766 6.691609 3.837541 2.508617 48 H 3.199581 7.595491 5.774709 3.652755 2.478191 36 37 38 39 40 36 H 0.000000 37 H 2.263695 0.000000 38 H 4.686246 2.449370 0.000000 39 H 6.303977 4.943485 4.291451 0.000000 40 H 4.768685 4.285772 4.942301 2.466036 0.000000 41 H 8.176008 8.844884 10.138410 7.348746 5.422996 42 H 10.993690 12.213715 13.901015 11.567000 9.466481 43 H 9.610218 11.098947 13.062594 11.485908 9.182581 44 H 5.522613 6.719343 8.685103 7.983276 5.777337 45 H 4.826423 5.502916 7.206484 6.318622 4.272372 46 H 5.800071 6.802255 8.358607 6.287287 3.970765 47 H 5.429689 6.936711 8.818381 7.499626 5.132933 48 H 6.718212 8.072453 9.857068 7.990515 5.625093 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657503 6.246348 4.715466 0.000000 45 H 4.478290 7.181648 6.118512 1.767101 0.000000 46 H 3.371588 6.436953 6.187935 4.651611 4.331815 47 H 4.720293 6.816463 6.074750 4.766780 4.906350 48 H 3.315856 5.104034 4.705318 4.427657 4.776918 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389121 0.0704132 0.0657428 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6404644019 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6006125617 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 578. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2380 611. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 578. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 2746 2630. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000187 0.000005617 0.000002195 2 9 0.000002892 0.000004273 0.000001996 3 9 -0.000002723 -0.000002390 -0.000001265 4 8 -0.000001085 -0.000001318 -0.000000628 5 7 0.000004698 -0.000001145 0.000000057 6 7 0.000004616 -0.000003759 -0.000000880 7 7 0.000007215 -0.000003094 -0.000000231 8 7 -0.000001353 0.000001256 0.000000264 9 7 -0.000003573 -0.000007454 -0.000003246 10 6 0.000006232 -0.000004703 -0.000001054 11 6 0.000006464 -0.000000855 0.000000437 12 6 0.000003135 0.000000570 0.000000608 13 6 0.000000279 0.000000710 0.000000267 14 6 -0.000001130 0.000003166 0.000001094 15 6 -0.000004027 0.000003395 0.000000815 16 6 -0.000001031 0.000003210 0.000001018 17 6 -0.000000326 0.000004025 0.000001476 18 6 -0.000001146 0.000001674 0.000000628 19 6 -0.000003467 -0.000005710 -0.000002909 20 6 -0.000001624 -0.000000250 -0.000000268 21 6 -0.000000878 -0.000000067 -0.000000082 22 6 -0.000001234 -0.000001955 -0.000000965 23 6 -0.000002565 -0.000004037 -0.000001776 24 6 -0.000003440 -0.000004220 -0.000001837 25 6 -0.000002844 -0.000002367 -0.000001260 26 6 0.000000169 0.000000872 0.000000302 27 6 -0.000001300 -0.000000836 -0.000000437 28 6 -0.000001281 -0.000000780 -0.000000415 29 6 -0.000000090 0.000001069 0.000000373 30 6 0.000001336 0.000002752 0.000001254 31 6 0.000001461 0.000002595 0.000001201 32 1 0.000006563 -0.000006662 -0.000001761 33 1 0.000006843 0.000000865 0.000001213 34 1 -0.000001313 -0.000001168 -0.000000622 35 1 -0.000000101 0.000004730 0.000001816 36 1 0.000000133 0.000004804 0.000001862 37 1 0.000000142 0.000001546 0.000000605 38 1 -0.000000813 -0.000001710 -0.000000781 39 1 -0.000004443 -0.000005787 -0.000002793 40 1 -0.000003502 -0.000002496 -0.000001429 41 1 -0.000002286 -0.000002240 -0.000001149 42 1 -0.000000164 0.000001067 0.000000369 43 1 0.000002424 0.000004150 0.000001894 44 1 0.000004030 0.000002345 0.000001396 45 1 0.000003117 0.000000057 0.000000441 46 1 -0.000005015 0.000001750 0.000000058 47 1 -0.000004970 0.000005016 0.000001319 48 1 -0.000004208 0.000003488 0.000000828 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007454 RMS 0.000002781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000318 RMS 0.000000040 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= -8.32D-11 DEPred=-3.51D-11 R= 2.37D+00 Trust test= 2.37D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00136 0.00236 0.00313 0.00370 0.00696 Eigenvalues --- 0.00843 0.01145 0.01359 0.01688 0.01775 Eigenvalues --- 0.01829 0.01897 0.01959 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02242 Eigenvalues --- 0.02253 0.02257 0.02273 0.02282 0.02287 Eigenvalues --- 0.02300 0.02312 0.02317 0.02327 0.02559 Eigenvalues --- 0.02590 0.02678 0.03177 0.03858 0.04727 Eigenvalues --- 0.04840 0.04982 0.05388 0.05458 0.05598 Eigenvalues --- 0.05697 0.05970 0.06009 0.06552 0.07026 Eigenvalues --- 0.07570 0.08317 0.08492 0.09622 0.12766 Eigenvalues --- 0.14958 0.15572 0.15822 0.15899 0.15988 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16016 Eigenvalues --- 0.16029 0.16084 0.16171 0.16486 0.17114 Eigenvalues --- 0.19215 0.19511 0.20902 0.22055 0.22279 Eigenvalues --- 0.22848 0.22908 0.23136 0.23641 0.24047 Eigenvalues --- 0.24298 0.24674 0.24953 0.25002 0.25089 Eigenvalues --- 0.25260 0.25701 0.25858 0.26484 0.26560 Eigenvalues --- 0.29552 0.30041 0.30556 0.31375 0.32601 Eigenvalues --- 0.33714 0.34156 0.34854 0.34955 0.35001 Eigenvalues --- 0.35072 0.35136 0.35378 0.35848 0.35950 Eigenvalues --- 0.35989 0.36004 0.36040 0.36082 0.36189 Eigenvalues --- 0.36410 0.36495 0.36630 0.37241 0.38504 Eigenvalues --- 0.39233 0.40325 0.41512 0.42371 0.42932 Eigenvalues --- 0.43260 0.43876 0.46126 0.46305 0.46910 Eigenvalues --- 0.47124 0.47355 0.47632 0.48017 0.48339 Eigenvalues --- 0.48840 0.49503 0.50625 0.52208 0.52880 Eigenvalues --- 0.53558 0.53814 0.54579 0.55821 0.60190 Eigenvalues --- 0.63652 0.67437 1.29112 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-2.38669533D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64181 0.35819 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001194 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 -0.00000 0.00000 -0.00000 0.00000 3.27146 R2 3.23498 -0.00000 -0.00000 -0.00000 -0.00000 3.23498 R3 2.56207 -0.00000 -0.00000 0.00000 -0.00000 2.56207 R4 2.53989 0.00000 0.00000 -0.00000 0.00000 2.53989 R5 2.65512 -0.00000 -0.00000 0.00000 -0.00000 2.65512 R6 1.83791 -0.00000 0.00000 -0.00000 -0.00000 1.83791 R7 2.54863 0.00000 -0.00000 0.00000 0.00000 2.54863 R8 2.53712 -0.00000 -0.00000 0.00000 -0.00000 2.53712 R9 2.72579 0.00000 0.00000 0.00000 0.00000 2.72579 R10 2.49241 0.00000 0.00000 0.00000 0.00000 2.49241 R11 2.56234 0.00000 -0.00000 -0.00000 -0.00000 2.56234 R12 2.49187 -0.00000 0.00000 -0.00000 -0.00000 2.49187 R13 2.45953 0.00000 -0.00000 0.00000 0.00000 2.45953 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19096 0.00000 0.00000 -0.00000 0.00000 2.19096 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92501 0.00000 0.00000 -0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05480 0.00000 0.00000 0.00000 0.00000 2.05480 R21 2.94839 0.00000 -0.00000 0.00000 -0.00000 2.94839 R22 2.86644 -0.00000 -0.00000 0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 0.00000 2.88950 R24 2.83392 -0.00000 0.00000 -0.00000 0.00000 2.83392 R25 2.05907 -0.00000 0.00000 -0.00000 -0.00000 2.05907 R26 2.05670 0.00000 -0.00000 0.00000 -0.00000 2.05670 R27 2.05669 0.00000 0.00000 -0.00000 0.00000 2.05669 R28 2.05700 -0.00000 -0.00000 0.00000 0.00000 2.05700 R29 2.58397 0.00000 0.00000 0.00000 0.00000 2.58397 R30 2.03355 -0.00000 -0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69667 -0.00000 -0.00000 -0.00000 -0.00000 2.69667 R33 2.64352 -0.00000 0.00000 -0.00000 0.00000 2.64352 R34 2.64236 0.00000 -0.00000 0.00000 0.00000 2.64236 R35 2.60987 -0.00000 -0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 0.00000 -0.00000 0.00000 -0.00000 2.04203 R37 2.64321 -0.00000 -0.00000 -0.00000 -0.00000 2.64321 R38 2.04119 -0.00000 -0.00000 0.00000 -0.00000 2.04119 R39 2.64087 -0.00000 -0.00000 -0.00000 -0.00000 2.64087 R40 2.61221 0.00000 0.00000 -0.00000 0.00000 2.61221 R41 2.04143 -0.00000 -0.00000 0.00000 -0.00000 2.04143 R42 2.04024 0.00000 -0.00000 0.00000 -0.00000 2.04024 R43 2.62874 -0.00000 -0.00000 -0.00000 -0.00000 2.62874 R44 2.62672 -0.00000 -0.00000 -0.00000 -0.00000 2.62672 R45 2.61242 -0.00000 -0.00000 0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 -0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 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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 0.000012 0.000004 NO Predicted change in Energy=-8.701303D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902576 8.103126 6.706884 2 9 0 -1.698123 11.030785 3.033335 3 9 0 2.321034 9.169915 -0.074349 4 8 0 1.177341 8.315323 4.492175 5 7 0 1.079688 11.286604 4.980814 6 7 0 2.365417 11.070287 5.325832 7 7 0 2.158769 13.024913 4.211947 8 7 0 -0.480472 7.326292 6.511771 9 7 0 3.576960 4.014998 12.028694 10 6 0 2.968363 12.140002 4.844440 11 6 0 0.977439 12.448236 4.315464 12 6 0 0.046930 10.313769 5.240817 13 6 0 0.063494 9.133600 4.239440 14 6 0 -1.258093 8.319205 4.395839 15 6 0 -1.262420 7.089524 3.487058 16 6 0 -1.427850 7.895331 5.824281 17 6 0 -2.170526 7.374838 8.072251 18 6 0 -0.877190 7.027846 7.795468 19 6 0 2.820681 4.525159 11.313148 20 6 0 0.069109 6.385339 8.712505 21 6 0 -0.209317 6.270884 10.078624 22 6 0 0.686402 5.659976 10.934119 23 6 0 1.889787 5.153226 10.432611 24 6 0 2.181304 5.264761 9.070423 25 6 0 1.275661 5.875410 8.223235 26 6 0 0.192689 9.629687 2.811837 27 6 0 1.221285 9.171726 1.994928 28 6 0 1.317599 9.628087 0.693551 29 6 0 0.423880 10.533485 0.153344 30 6 0 -0.604496 11.000374 0.960173 31 6 0 -0.698079 10.542396 2.259024 32 1 0 4.029033 12.289364 4.960799 33 1 0 0.037748 12.824095 3.946460 34 1 0 0.992101 7.854229 5.328235 35 1 0 -2.085124 8.975000 4.125270 36 1 0 -2.727365 7.232184 8.981969 37 1 0 -1.127475 6.672781 10.482543 38 1 0 0.464569 5.578165 11.988074 39 1 0 3.110576 4.872141 8.684028 40 1 0 1.494825 5.956537 7.169180 41 1 0 1.937698 8.464912 2.381611 42 1 0 0.534341 10.864951 -0.868184 43 1 0 -1.329090 11.713561 0.596365 44 1 0 -0.907539 10.831493 5.209378 45 1 0 0.199122 9.920973 6.243256 46 1 0 -0.411954 6.452172 3.721623 47 1 0 -2.177914 6.518000 3.627578 48 1 0 -1.197600 7.387353 2.442085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849418 0.000000 3 F 8.626080 5.410560 0.000000 4 O 4.647116 4.215477 4.784507 0.000000 5 N 5.382590 3.402110 5.619251 3.012776 0.000000 6 N 6.201862 4.665775 5.724975 3.113894 1.348677 7 N 7.487717 4.499031 5.767120 4.818917 2.185701 8 N 2.551103 5.225463 7.390830 2.793796 4.523495 9 N 9.328389 12.568383 13.214922 9.002782 10.430016 10 C 7.364305 5.127041 5.782296 4.237926 2.077012 11 C 6.297094 3.288107 5.641196 4.141516 1.342585 12 C 3.966848 2.903842 5.893296 2.414970 1.442428 13 C 3.993460 2.856098 4.868940 1.405029 2.493535 14 C 2.844634 3.066384 5.789338 2.437342 3.822679 15 C 3.752969 3.991146 5.463770 2.909515 5.033116 16 C 1.731180 4.206364 7.104402 2.955997 4.301153 17 C 1.711879 6.243380 9.474360 4.990959 5.951705 18 C 2.538391 6.274979 8.760772 4.097614 5.467053 19 C 8.171609 11.458537 12.308473 7.974433 9.425850 20 C 3.975452 7.546936 9.488616 4.771185 6.242531 21 C 4.688218 8.631877 10.857713 6.108270 7.266819 22 C 6.059642 9.846519 11.669536 6.985022 8.200943 23 C 6.749051 10.107823 11.256819 6.767216 8.246010 24 C 6.283985 9.205619 9.944677 5.592336 7.362136 25 C 4.971891 7.896603 8.988685 4.459108 6.311317 26 C 5.204079 2.363748 3.615427 2.349602 2.869948 27 C 6.352217 3.613493 2.343365 2.640379 3.661731 28 C 7.503036 4.066538 1.344051 4.021513 4.603032 29 C 7.740855 3.611725 2.347415 4.930862 4.929680 30 C 6.833733 2.344130 3.602713 4.781159 4.368519 31 C 5.531121 1.355791 4.055043 3.669335 3.335032 32 H 8.283756 6.172475 6.164490 4.913732 3.115215 33 H 6.209106 2.657631 5.893499 4.682468 2.125890 34 H 4.138977 4.753354 5.717080 0.972583 3.451025 35 H 2.844841 2.359734 6.090075 3.348652 4.011422 36 H 2.442387 7.132668 10.547892 6.047989 6.851366 37 H 4.410496 8.649193 11.383140 6.625302 7.511855 38 H 6.753078 10.704936 12.721996 8.011777 9.059048 39 H 7.106783 9.642760 9.787922 5.758866 7.680081 40 H 4.915149 7.283414 7.967254 3.582041 5.776755 41 H 6.501317 4.497515 2.583741 2.248333 3.931155 42 H 8.764800 4.498139 2.587584 5.970553 5.889480 43 H 7.269769 2.557575 4.499266 5.745220 5.020747 44 H 3.696848 2.323769 6.411108 3.345478 2.051449 45 H 3.624920 3.890348 6.706618 2.569301 2.057694 46 H 4.223816 4.805379 5.409691 2.567283 5.213664 47 H 3.538345 4.576960 6.401363 3.903286 5.931510 48 H 4.648417 3.724876 4.678755 3.271749 5.180284 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850055 6.687979 0.000000 9 N 9.806798 12.012134 7.606830 0.000000 10 C 1.318929 1.355934 6.151932 10.862761 0.000000 11 C 2.201379 1.318640 5.760519 11.720535 2.082932 12 C 2.440272 3.587302 3.289148 9.910141 3.467998 13 C 3.198414 4.419644 2.953938 9.960773 4.224067 14 C 4.643615 5.818286 2.463279 10.008217 5.715126 15 C 5.691113 6.889038 3.133112 10.287460 6.726763 16 C 4.971687 6.463440 1.301527 8.865655 6.189023 17 C 6.463276 8.097412 2.300812 7.744388 7.715811 18 C 5.740638 7.617314 1.376348 6.843749 7.044926 19 C 8.882225 11.095539 6.465074 1.159408 9.992588 20 C 6.220235 8.288886 2.455741 5.377792 7.515567 21 C 7.228593 9.254331 3.729592 4.819510 8.481797 22 C 7.971414 10.079571 4.867788 3.501338 9.180538 23 C 7.830519 10.036556 5.070831 2.586425 9.011438 24 C 6.910860 9.155613 4.228671 3.501589 8.108473 25 C 6.047251 8.245343 2.849240 4.820646 7.316187 26 C 3.621636 4.165733 4.410021 11.310547 4.258817 27 C 4.001061 4.543248 5.167541 11.524647 4.470197 28 C 4.963455 4.962369 6.510223 12.849005 5.124902 29 C 5.550888 5.068463 7.178686 13.908865 5.573301 30 C 5.280554 4.723180 6.658416 13.740168 5.399223 31 C 4.366805 4.258917 5.336341 12.503173 4.762302 32 H 2.094521 2.144691 6.882822 10.891495 1.077437 33 H 3.224369 2.146984 6.088942 12.467908 3.140519 34 H 3.497003 5.416934 1.961619 8.143546 4.744209 35 H 5.063486 5.866850 3.314896 10.914436 6.006012 36 H 7.350837 8.954503 3.340548 7.705669 8.581791 37 H 7.624305 9.511538 4.075870 5.620151 8.857460 38 H 8.840933 10.899198 5.825714 3.483119 10.017894 39 H 7.088706 9.347360 4.861809 3.484106 8.220977 40 H 5.505116 7.690772 2.492030 5.632028 6.768380 41 H 3.954663 4.918598 4.919576 10.749657 4.542475 42 H 6.462263 5.754297 8.247163 14.916730 6.339108 43 H 6.035813 5.192036 7.413522 14.629947 6.057731 44 H 3.283721 3.899770 3.763648 10.633833 4.107066 45 H 2.618286 4.195339 2.695611 8.930937 3.814377 46 H 5.622656 7.074599 2.924672 9.531982 6.711086 47 H 6.652010 7.841443 3.442850 10.486293 7.718279 48 H 5.880058 6.795565 4.132837 11.228190 6.761230 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439170 1.547847 0.000000 14 C 4.696058 2.528905 1.560222 0.000000 15 C 5.866772 3.896899 2.549975 1.529058 0.000000 16 C 5.365714 2.892101 2.503824 1.499645 2.477762 17 C 7.054254 4.644507 4.772267 3.903892 4.682954 18 C 6.703037 4.263511 4.238446 3.656525 4.326038 19 C 10.730344 8.836000 8.881281 8.881462 9.192136 20 C 7.544386 5.242678 5.249884 4.912730 5.438211 21 C 8.531242 6.309910 6.508889 6.131036 6.725172 22 C 9.485345 7.381084 7.567880 7.321316 7.829446 23 C 9.563945 7.548645 7.585123 7.508342 7.869330 24 C 8.698347 6.686846 6.541516 6.558264 6.809035 25 C 7.652558 5.486676 5.287321 5.200097 5.508838 26 C 3.289520 2.527678 1.516853 2.516186 3.004279 27 C 4.022420 3.635817 2.525820 3.555064 3.568026 28 C 4.602955 4.770994 3.793498 4.696200 4.572142 29 C 4.614753 5.106149 4.334252 5.072557 5.081154 30 C 3.982059 4.384028 3.832056 4.406774 4.702421 31 C 3.266271 3.081947 2.546909 3.134034 3.707948 32 H 3.123128 4.454047 5.119054 6.635891 7.563711 33 H 1.077243 2.824391 3.702196 4.709053 5.898033 34 H 4.704340 2.636347 1.919524 2.479705 3.009580 35 H 4.634526 2.753617 2.157486 1.089612 2.153875 36 H 7.918904 5.584720 5.822015 4.936899 5.688626 37 H 8.707435 6.489354 6.815451 6.306802 7.009187 38 H 10.311637 8.253838 8.534829 8.253660 8.805337 39 H 9.001769 7.131125 6.870161 7.025389 7.144815 40 H 7.110101 4.980005 4.552561 4.566419 4.737518 41 H 4.530866 3.894654 2.722373 3.780400 3.654376 42 H 5.438137 6.153151 5.413603 6.115846 6.037411 43 H 4.437513 5.042201 4.676268 5.095360 5.453648 44 H 2.639334 1.086296 2.183238 2.663893 4.134569 45 H 3.272494 1.087352 2.157227 2.846416 4.213055 46 H 6.183514 4.174980 2.772046 2.157853 1.088361 47 H 6.752566 4.686186 3.498521 2.163478 1.088354 48 H 5.818322 4.236233 2.805391 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715940 6.598199 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714137 3.015060 2.496367 3.708435 1.398893 22 C 5.964672 4.392388 3.763910 2.446757 2.417182 23 C 6.305756 5.195478 4.257333 1.427017 2.791368 24 C 5.521170 4.938339 3.753447 2.446555 2.417678 25 C 4.140535 3.761288 2.479085 3.709155 1.398279 26 C 3.835226 6.192018 5.722831 10.258403 6.734905 27 C 4.828151 7.187979 6.530397 10.534604 7.363240 28 C 6.071600 8.466957 7.874997 11.877498 8.739437 29 C 6.522905 8.911627 8.507899 12.899065 9.517995 30 C 5.829130 8.135025 7.910538 12.682442 9.047152 31 C 4.500064 6.781971 6.560210 11.426547 7.714734 32 H 7.059087 8.501073 7.732396 10.104224 8.038272 33 H 5.474203 7.182829 7.017726 11.440505 8.010852 34 H 2.470610 4.214457 3.203810 7.088413 3.803004 35 H 2.117625 4.259868 4.326762 9.774129 5.691203 36 H 3.478433 1.076107 2.207416 6.598727 2.934284 37 H 4.825376 2.718519 2.721964 4.570571 2.155799 38 H 6.851485 5.050289 4.634634 2.667511 3.396655 39 H 6.157527 5.876036 4.619403 2.667716 3.397220 40 H 3.756288 4.032606 2.677012 4.580307 2.144386 41 H 4.848021 7.102757 6.268860 9.801718 6.920728 42 H 7.580101 9.971388 9.579909 13.921392 10.586452 43 H 6.474546 8.684550 8.601583 13.555190 9.809008 44 H 3.044647 4.662579 4.599621 9.535485 5.744043 45 H 2.631692 3.929791 3.455140 7.854374 4.314488 46 H 2.745163 4.782452 4.140538 8.473167 5.014458 47 H 2.699101 4.526517 4.395809 9.382183 5.560863 48 H 3.427872 5.713625 5.374999 10.150591 6.475087 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421629 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015570 9.053939 8.999724 7.885243 6.674627 27 C 8.706759 9.619128 9.369617 8.139327 7.047017 28 C 10.083743 11.000615 10.733176 9.484544 8.413113 29 C 10.820439 11.834066 11.694417 10.505346 9.356619 30 C 10.279611 11.387092 11.407790 10.316690 9.085830 31 C 8.923612 10.050477 10.126585 9.085121 7.826124 32 H 8.965370 9.529036 9.243461 8.345548 7.704762 33 H 8.978255 10.028596 10.214815 9.380478 8.252724 34 H 5.149426 6.027780 5.844306 4.703565 3.518118 35 H 6.802450 8.064191 8.377853 7.511512 6.139678 36 H 2.909866 4.235155 5.267307 5.289008 4.294268 37 H 1.080595 2.125993 3.378670 3.863240 3.393426 38 H 2.140088 1.080150 2.152042 3.399719 3.862673 39 H 3.863039 3.400031 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286582 9.087288 8.705639 7.418929 6.424047 42 H 11.895003 12.899971 12.734559 11.526080 10.397065 43 H 10.990444 12.148138 12.253608 11.212473 9.951777 44 H 6.707923 7.877684 8.206699 7.445611 6.197778 45 H 5.310370 6.355922 6.568140 5.796743 4.630965 46 H 6.362813 7.338532 7.212671 6.061732 4.842025 47 H 6.749255 7.894686 8.044705 7.085052 5.784476 48 H 7.780741 8.868367 8.852784 7.736746 6.467200 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390003 2.373277 2.711019 2.385951 1.380404 32 H 5.139013 5.138045 5.713464 6.260341 6.255885 33 H 3.393466 4.306859 4.736444 4.447890 3.557575 34 H 3.181755 3.591553 4.973209 5.854979 5.614919 35 H 2.709640 3.938197 4.876652 4.949765 4.038841 36 H 7.235003 8.256658 9.528901 9.938489 9.113454 37 H 8.326215 9.154289 10.513638 11.135713 10.472684 38 H 10.034544 10.646561 12.028955 12.830342 12.335228 39 H 8.101292 8.173121 9.470032 10.584976 10.536363 40 H 5.845855 6.097962 7.446170 8.444959 8.270381 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140641 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898800 4.197548 5.176111 5.236886 4.263344 45 H 3.443765 4.433337 5.668862 6.124762 5.451777 46 H 3.360045 3.611775 4.716674 5.485285 5.324361 47 H 3.995972 4.611113 5.522659 5.913015 5.448153 48 H 2.664148 3.038905 3.795324 4.214935 3.949906 31 32 33 34 35 31 C 0.000000 32 H 5.718135 0.000000 33 H 2.931728 4.152732 0.000000 34 H 4.416220 5.387800 5.245918 0.000000 35 H 2.804193 7.004716 4.399328 3.488920 0.000000 36 H 7.763601 9.348465 8.016961 5.250823 5.199751 37 H 9.098603 9.414099 9.050790 5.696957 6.828780 38 H 10.984068 10.350276 10.832970 7.057777 8.936616 39 H 9.377544 8.349923 9.752969 4.964085 8.038099 40 H 7.067429 7.169649 7.724788 2.691291 5.585028 41 H 3.358316 5.064812 5.006100 3.154311 4.414027 42 H 3.376734 6.943980 5.221651 6.904317 5.947108 43 H 2.129375 6.934646 3.784794 6.532454 4.530394 44 H 2.971875 5.153342 2.541455 3.533675 2.451238 45 H 4.131009 4.682115 3.705324 2.395310 3.255535 46 H 4.353274 7.438463 6.391728 2.553103 3.054028 47 H 4.500958 8.579763 6.691613 3.837543 2.508617 48 H 3.199583 7.595481 5.774720 3.652755 2.478191 36 37 38 39 40 36 H 0.000000 37 H 2.263692 0.000000 38 H 4.686244 2.449369 0.000000 39 H 6.303978 4.943485 4.291451 0.000000 40 H 4.768686 4.285772 4.942300 2.466036 0.000000 41 H 8.176011 8.844892 10.138419 7.348749 5.422997 42 H 10.993691 12.213719 13.901019 11.567001 9.466481 43 H 9.610217 11.098947 13.062593 11.485903 9.182577 44 H 5.522611 6.719340 8.685094 7.983253 5.777315 45 H 4.826434 5.502924 7.206482 6.318595 4.272345 46 H 5.800068 6.802255 8.358612 6.287303 3.970782 47 H 5.429684 6.936709 8.818384 7.499645 5.132952 48 H 6.718210 8.072453 9.857072 7.990527 5.625105 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657504 6.246351 4.715468 0.000000 45 H 4.478287 7.181646 6.118511 1.767101 0.000000 46 H 3.371590 6.436957 6.187939 4.651610 4.331815 47 H 4.720293 6.816464 6.074752 4.766778 4.906353 48 H 3.315854 5.104037 4.705322 4.427657 4.776919 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389123 0.0704132 0.0657428 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6406059702 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6007541267 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= 0.000006 -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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1276. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3051 758. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1665. Iteration 1 A^-1*A deviation from orthogonality is 3.14D-15 for 2746 2630. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000098 0.000005665 0.000002173 2 9 0.000002883 0.000004261 0.000001998 3 9 -0.000002708 -0.000002397 -0.000001258 4 8 -0.000001064 -0.000001330 -0.000000647 5 7 0.000004660 -0.000001379 0.000000161 6 7 0.000004458 -0.000003613 -0.000000849 7 7 0.000007503 -0.000003010 -0.000000295 8 7 -0.000001500 0.000001243 0.000000305 9 7 -0.000003641 -0.000007432 -0.000003319 10 6 0.000006232 -0.000004659 -0.000001052 11 6 0.000006365 -0.000001038 0.000000443 12 6 0.000003171 0.000000632 0.000000612 13 6 0.000000223 0.000000863 0.000000333 14 6 -0.000001118 0.000003156 0.000001069 15 6 -0.000004025 0.000003354 0.000000781 16 6 -0.000000859 0.000003151 0.000001138 17 6 -0.000000218 0.000004009 0.000001537 18 6 -0.000001061 0.000001696 0.000000474 19 6 -0.000003055 -0.000005964 -0.000002519 20 6 -0.000001633 -0.000000242 -0.000000329 21 6 -0.000000862 -0.000000031 -0.000000137 22 6 -0.000001489 -0.000001832 -0.000000839 23 6 -0.000002738 -0.000003941 -0.000001882 24 6 -0.000003419 -0.000004189 -0.000002187 25 6 -0.000002952 -0.000002336 -0.000001272 26 6 0.000000116 0.000000856 0.000000361 27 6 -0.000001296 -0.000000822 -0.000000449 28 6 -0.000001354 -0.000000690 -0.000000493 29 6 -0.000000061 0.000001021 0.000000407 30 6 0.000001353 0.000002725 0.000001256 31 6 0.000001523 0.000002562 0.000001174 32 1 0.000006542 -0.000006659 -0.000001746 33 1 0.000006789 0.000000905 0.000001151 34 1 -0.000001316 -0.000001186 -0.000000618 35 1 -0.000000102 0.000004721 0.000001812 36 1 0.000000108 0.000004813 0.000001874 37 1 0.000000161 0.000001556 0.000000615 38 1 -0.000000777 -0.000001708 -0.000000754 39 1 -0.000004407 -0.000005842 -0.000002778 40 1 -0.000003508 -0.000002526 -0.000001382 41 1 -0.000002260 -0.000002256 -0.000001135 42 1 -0.000000170 0.000001057 0.000000393 43 1 0.000002412 0.000004150 0.000001884 44 1 0.000004099 0.000002328 0.000001414 45 1 0.000003105 0.000000086 0.000000361 46 1 -0.000005031 0.000001764 0.000000057 47 1 -0.000004966 0.000005024 0.000001320 48 1 -0.000004211 0.000003485 0.000000835 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007503 RMS 0.000002782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000205 RMS 0.000000037 Search for a local minimum. Step number 78 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 78 DE= 5.82D-11 DEPred=-8.70D-12 R=-6.69D+00 Trust test=-6.69D+00 RLast= 4.05D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00197 0.00230 0.00287 0.00355 0.00691 Eigenvalues --- 0.00845 0.01138 0.01355 0.01687 0.01768 Eigenvalues --- 0.01825 0.01891 0.01958 0.02110 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02241 Eigenvalues --- 0.02252 0.02257 0.02273 0.02282 0.02286 Eigenvalues --- 0.02300 0.02312 0.02317 0.02327 0.02541 Eigenvalues --- 0.02589 0.02666 0.03176 0.03825 0.04724 Eigenvalues --- 0.04837 0.04971 0.05386 0.05451 0.05596 Eigenvalues --- 0.05697 0.05951 0.05984 0.06544 0.06932 Eigenvalues --- 0.07554 0.08263 0.08464 0.09614 0.12748 Eigenvalues --- 0.14889 0.15512 0.15800 0.15900 0.15986 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16013 Eigenvalues --- 0.16029 0.16081 0.16170 0.16460 0.17115 Eigenvalues --- 0.19200 0.19503 0.20925 0.22054 0.22279 Eigenvalues --- 0.22803 0.22895 0.23124 0.23637 0.24051 Eigenvalues --- 0.24293 0.24670 0.24953 0.25000 0.25079 Eigenvalues --- 0.25266 0.25703 0.25838 0.26434 0.26524 Eigenvalues --- 0.29478 0.30042 0.30540 0.31334 0.32557 Eigenvalues --- 0.33699 0.34179 0.34842 0.34946 0.34994 Eigenvalues --- 0.35061 0.35128 0.35374 0.35845 0.35950 Eigenvalues --- 0.35988 0.36004 0.36042 0.36074 0.36180 Eigenvalues --- 0.36408 0.36495 0.36625 0.37244 0.38519 Eigenvalues --- 0.39232 0.40313 0.41549 0.42363 0.42918 Eigenvalues --- 0.43241 0.43857 0.46111 0.46299 0.46875 Eigenvalues --- 0.47053 0.47342 0.47629 0.48014 0.48328 Eigenvalues --- 0.48839 0.49463 0.50629 0.52189 0.52812 Eigenvalues --- 0.53489 0.53813 0.54582 0.55829 0.60185 Eigenvalues --- 0.63653 0.67564 1.29084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-2.63789632D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97433178D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004063 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 -0.00000 0.00000 -0.00000 -0.00000 3.27146 R2 3.23498 0.00000 0.00000 0.00000 0.00000 3.23498 R3 2.56207 -0.00000 0.00000 0.00000 0.00000 2.56207 R4 2.53989 0.00000 0.00000 -0.00000 -0.00000 2.53989 R5 2.65512 0.00000 0.00000 -0.00000 -0.00000 2.65512 R6 1.83791 0.00000 0.00000 0.00000 0.00000 1.83791 R7 2.54863 -0.00000 0.00000 -0.00000 -0.00000 2.54863 R8 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R9 2.72579 -0.00000 0.00000 -0.00000 -0.00000 2.72579 R10 2.49241 0.00000 0.00000 -0.00000 -0.00000 2.49241 R11 2.56234 -0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49187 0.00000 0.00000 -0.00000 -0.00000 2.49187 R13 2.45953 -0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19096 -0.00000 0.00000 -0.00000 -0.00000 2.19096 R16 2.03606 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0.00000 0.00000 0.00000 0.00000 1.85433 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12737 0.00000 0.00000 -0.00000 -0.00000 2.12737 A5 2.23743 0.00000 0.00000 0.00000 0.00000 2.23743 A6 1.78478 0.00000 0.00000 0.00000 0.00000 1.78478 A7 1.78531 -0.00000 0.00000 -0.00000 -0.00000 1.78531 A8 1.95806 0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01154 -0.00000 0.00000 -0.00000 -0.00000 2.01154 A10 2.12122 0.00000 0.00000 0.00000 0.00000 2.12122 A11 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13895 0.00000 0.00000 -0.00000 -0.00000 2.13894 A14 2.21680 -0.00000 0.00000 0.00000 0.00000 2.21680 A15 1.97138 0.00000 0.00000 -0.00000 -0.00000 1.97138 A16 1.87805 -0.00000 0.00000 0.00000 0.00000 1.87805 A17 1.88557 -0.00000 0.00000 -0.00000 -0.00000 1.88557 A18 1.93271 -0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89845 0.00000 0.00000 0.00000 0.00000 1.89846 A21 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0.00000 0.00000 -0.00000 -0.00000 3.13376 D102 -0.00917 -0.00000 0.00000 -0.00000 -0.00000 -0.00917 D103 -0.00150 0.00000 0.00000 -0.00000 -0.00000 -0.00150 D104 3.13875 -0.00000 0.00000 0.00000 0.00000 3.13875 D105 0.02865 -0.00000 0.00000 0.00000 0.00000 0.02865 D106 -3.13394 0.00000 0.00000 0.00000 0.00000 -3.13394 D107 -3.11940 -0.00000 0.00000 0.00000 0.00000 -3.11940 D108 0.00120 0.00000 0.00000 0.00000 0.00000 0.00120 D109 3.14133 -0.00000 0.00000 0.00000 0.00000 3.14133 D110 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D111 0.00109 0.00000 0.00000 -0.00000 -0.00000 0.00109 D112 -3.14153 0.00000 0.00000 -0.00000 -0.00000 -3.14153 D113 -3.13827 0.00000 0.00000 0.00000 0.00000 -3.13827 D114 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D115 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D117 -0.00453 0.00000 0.00000 -0.00000 -0.00000 -0.00453 D118 3.13423 0.00000 0.00000 -0.00000 -0.00000 3.13423 D119 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12265 0.00000 0.00000 -0.00000 -0.00000 3.12265 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000210 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.818731D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902562 8.103160 6.706897 2 9 0 -1.698142 11.030768 3.033311 3 9 0 2.321056 9.169920 -0.074332 4 8 0 1.177344 8.315350 4.492191 5 7 0 1.079665 11.286621 4.980822 6 7 0 2.365382 11.070321 5.325894 7 7 0 2.158764 13.024917 4.211952 8 7 0 -0.480472 7.326288 6.511768 9 7 0 3.576955 4.014947 12.028664 10 6 0 2.968340 12.140028 4.844498 11 6 0 0.977434 12.448236 4.315439 12 6 0 0.046904 10.313786 5.240812 13 6 0 0.063489 9.133611 4.239442 14 6 0 -1.258091 8.319202 4.395838 15 6 0 -1.262398 7.089516 3.487065 16 6 0 -1.427847 7.895335 5.824283 17 6 0 -2.170510 7.374872 8.072264 18 6 0 -0.877182 7.027858 7.795471 19 6 0 2.820679 4.525120 11.313125 20 6 0 0.069114 6.385341 8.712503 21 6 0 -0.209284 6.270929 10.078631 22 6 0 0.686433 5.660008 10.934119 23 6 0 1.889787 5.153201 10.432594 24 6 0 2.181277 5.264694 9.070397 25 6 0 1.275637 5.875356 8.223215 26 6 0 0.192687 9.629690 2.811837 27 6 0 1.221294 9.171734 1.994938 28 6 0 1.317611 9.628086 0.693558 29 6 0 0.423884 10.533468 0.153337 30 6 0 -0.604502 11.000352 0.960156 31 6 0 -0.698088 10.542383 2.259010 32 1 0 4.029005 12.289400 4.960892 33 1 0 0.037753 12.824078 3.946390 34 1 0 0.992101 7.854251 5.328247 35 1 0 -2.085127 8.974986 4.125261 36 1 0 -2.727343 7.232230 8.981988 37 1 0 -1.127417 6.672871 10.482561 38 1 0 0.464621 5.578231 11.988081 39 1 0 3.110526 4.872030 8.683990 40 1 0 1.494778 5.956451 7.169153 41 1 0 1.937714 8.464933 2.381631 42 1 0 0.534348 10.864927 -0.868193 43 1 0 -1.329103 11.713526 0.596338 44 1 0 -0.907566 10.831507 5.209355 45 1 0 0.199081 9.920996 6.243255 46 1 0 -0.411927 6.452175 3.721639 47 1 0 -2.177887 6.517983 3.627582 48 1 0 -1.197574 7.387339 2.442091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849407 0.000000 3 F 8.626078 5.410560 0.000000 4 O 4.647105 4.215477 4.784506 0.000000 5 N 5.382554 3.402129 5.619258 3.012765 0.000000 6 N 6.201810 4.665805 5.725027 3.113898 1.348677 7 N 7.487687 4.499061 5.767112 4.818894 2.185701 8 N 2.551103 5.225472 7.390823 2.793795 4.523502 9 N 9.328388 12.568404 13.214899 9.002779 10.430042 10 C 7.364260 5.127077 5.782336 4.237917 2.077012 11 C 6.297072 3.288126 5.641167 4.141491 1.342585 12 C 3.966815 2.903844 5.893297 2.414969 1.442428 13 C 3.993447 2.856099 4.868940 1.405029 2.493534 14 C 2.844636 3.066384 5.789338 2.437343 3.822681 15 C 3.752990 3.991144 5.463769 2.909517 5.033117 16 C 1.731180 4.206366 7.104400 2.955994 4.301147 17 C 1.711879 6.243377 9.474355 4.990947 5.951675 18 C 2.538391 6.274984 8.760763 4.097606 5.467044 19 C 8.171608 11.458556 12.308451 7.974430 9.425873 20 C 3.975452 7.546947 9.488603 4.771178 6.242532 21 C 4.688220 8.631877 10.857690 6.108249 7.266788 22 C 6.059644 9.846524 11.669510 6.985004 8.200924 23 C 6.749051 10.107839 11.256799 6.767212 8.246027 24 C 6.283983 9.205645 9.944667 5.592348 7.362186 25 C 4.971888 7.896628 8.988679 4.459123 6.311363 26 C 5.204071 2.363748 3.615427 2.349601 2.869956 27 C 6.352212 3.613493 2.343365 2.640378 3.661736 28 C 7.503033 4.066538 1.344051 4.021512 4.603042 29 C 7.740852 3.611724 2.347415 4.930862 4.929696 30 C 6.833727 2.344130 3.602712 4.781159 4.368539 31 C 5.531113 1.355791 4.055043 3.669335 3.335050 32 H 8.283704 6.172515 6.164554 4.913728 3.115215 33 H 6.209100 2.657633 5.893433 4.682435 2.125889 34 H 4.138965 4.753357 5.717077 0.972583 3.451020 35 H 2.844842 2.359735 6.090077 3.348653 4.011428 36 H 2.442388 7.132664 10.547886 6.047976 6.851330 37 H 4.410499 8.649180 11.383111 6.625269 7.511793 38 H 6.753081 10.704934 12.721965 8.011752 9.059011 39 H 7.106780 9.642796 9.787918 5.758891 7.680158 40 H 4.915143 7.283448 7.967258 3.582080 5.776835 41 H 6.501313 4.497515 2.583741 2.248332 3.931153 42 H 8.764798 4.498138 2.587583 5.970552 5.889497 43 H 7.269763 2.557575 4.499266 5.745220 5.020769 44 H 3.696825 2.323765 6.411101 3.345478 2.051449 45 H 3.624870 3.890346 6.706624 2.569304 2.057692 46 H 4.223834 4.805378 5.409689 2.567286 5.213661 47 H 3.538379 4.576958 6.401361 3.903288 5.931511 48 H 4.648436 3.724873 4.678754 3.271751 5.180287 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850048 6.687982 0.000000 9 N 9.806801 12.012153 7.606828 0.000000 10 C 1.318929 1.355934 6.151926 10.862762 0.000000 11 C 2.201379 1.318640 5.760530 11.720568 2.082932 12 C 2.440271 3.587302 3.289164 9.910175 3.467998 13 C 3.198427 4.419637 2.953943 9.960780 4.224073 14 C 4.643621 5.818287 2.463277 10.008212 5.715131 15 C 5.691124 6.889035 3.133098 10.287430 6.726770 16 C 4.971671 6.463435 1.301527 8.865653 6.189011 17 C 6.463220 8.097384 2.300812 7.744388 7.715761 18 C 5.740605 7.617303 1.376347 6.843749 7.044896 19 C 8.882223 11.095555 6.465072 1.159408 9.992585 20 C 6.220209 8.288882 2.455740 5.377791 7.515544 21 C 7.228525 9.254293 3.729589 4.819511 8.481731 22 C 7.971358 10.079543 4.867786 3.501338 9.180482 23 C 7.830510 10.036566 5.070829 2.586425 9.011429 24 C 6.910897 9.155657 4.228670 3.501590 8.108509 25 C 6.047286 8.245385 2.849240 4.820646 7.316221 26 C 3.621672 4.165735 4.410022 11.310549 4.258844 27 C 4.001104 4.543239 5.167537 11.524637 4.470226 28 C 4.963507 4.962368 6.510219 12.848992 5.124945 29 C 5.550943 5.068479 7.178685 13.908859 5.573354 30 C 5.280604 4.723207 6.658418 13.740173 5.399276 31 C 4.366846 4.258938 5.336345 12.503182 4.762342 32 H 2.094521 2.144691 6.882810 10.891480 1.077437 33 H 3.224369 2.146985 6.088959 12.467955 3.140519 34 H 3.497000 5.416918 1.961617 8.143545 4.744198 35 H 5.063495 5.866862 3.314897 10.914437 6.006024 36 H 7.350770 8.954468 3.340548 7.705668 8.581731 37 H 7.624200 9.511467 4.075866 5.620152 8.857358 38 H 8.840853 10.899149 5.825711 3.483120 10.017813 39 H 7.088784 9.347436 4.861809 3.484106 8.221053 40 H 5.505200 7.690847 2.492031 5.632029 6.768459 41 H 3.954697 4.918576 4.919570 10.749639 4.542491 42 H 6.462320 5.754316 8.247160 14.916722 6.339166 43 H 6.035863 5.192074 7.413526 14.629956 6.057787 44 H 3.283718 3.899774 3.763676 10.633880 4.107066 45 H 2.618274 4.195340 2.695627 8.930980 3.814370 46 H 5.622665 7.074589 2.924652 9.531942 6.711087 47 H 6.652018 7.841443 3.442834 10.486256 7.718285 48 H 5.880079 6.795565 4.132824 11.228158 6.761246 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439158 1.547846 0.000000 14 C 4.696057 2.528904 1.560222 0.000000 15 C 5.866765 3.896899 2.549975 1.529057 0.000000 16 C 5.365714 2.892098 2.503823 1.499645 2.477762 17 C 7.054240 4.644487 4.772257 3.903893 4.682964 18 C 6.703038 4.263513 4.238443 3.656524 4.326032 19 C 10.730374 8.836032 8.881287 8.881457 9.192108 20 C 7.544396 5.242691 5.249885 4.912727 5.438197 21 C 8.531225 6.309898 6.508877 6.131032 6.725167 22 C 9.485338 7.381083 7.567871 7.321312 7.829435 23 C 9.563969 7.548672 7.585128 7.508337 7.869305 24 C 8.698399 6.686897 6.541534 6.558260 6.808999 25 C 7.652606 5.486727 5.287341 5.200094 5.508804 26 C 3.289505 2.527679 1.516853 2.516186 3.004279 27 C 4.022394 3.635818 2.525820 3.555064 3.568025 28 C 4.602932 4.770996 3.793498 4.696200 4.572140 29 C 4.614742 5.106151 4.334252 5.072556 5.081151 30 C 3.982061 4.384030 3.832056 4.406773 4.702418 31 C 3.266273 3.081949 2.546910 3.134034 3.707945 32 H 3.123128 4.454046 5.119063 6.635898 7.563723 33 H 1.077244 2.824390 3.702174 4.709047 5.898015 34 H 4.704327 2.636352 1.919526 2.479704 3.009574 35 H 4.634534 2.753615 2.157487 1.089612 2.153875 36 H 7.918886 5.584696 5.822004 4.936900 5.688639 37 H 8.707389 6.489316 6.815426 6.306796 7.009192 38 H 10.311614 8.253824 8.534813 8.253655 8.805331 39 H 9.001845 7.131196 6.870190 7.025386 7.144769 40 H 7.110176 4.980081 4.552597 4.566416 4.737470 41 H 4.530833 3.894654 2.722372 3.780401 3.654377 42 H 5.438127 6.153154 5.413603 6.115846 6.037408 43 H 4.437524 5.042203 4.676269 5.095359 5.453644 44 H 2.639341 1.086296 2.183238 2.663898 4.134573 45 H 3.272499 1.087351 2.157226 2.846409 4.213050 46 H 6.183500 4.174980 2.772047 2.157853 1.088361 47 H 6.752562 4.686185 3.498521 2.163477 1.088354 48 H 5.818313 4.236232 2.805391 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715939 6.598199 5.684343 0.000000 20 C 3.586473 2.530809 1.466033 4.218384 0.000000 21 C 4.714135 3.015063 2.496367 3.708436 1.398893 22 C 5.964671 4.392391 3.763910 2.446757 2.417182 23 C 6.305754 5.195478 4.257332 1.427017 2.791367 24 C 5.521169 4.938337 3.753446 2.446555 2.417678 25 C 4.140533 3.761285 2.479084 3.709155 1.398279 26 C 3.835224 6.192011 5.722828 10.258404 6.734904 27 C 4.828149 7.187972 6.530390 10.534593 7.363232 28 C 6.071598 8.466951 7.874990 11.877486 8.739429 29 C 6.522904 8.911622 8.507896 12.899059 9.517990 30 C 5.829130 8.135021 7.910537 12.682447 9.047152 31 C 4.500064 6.781967 6.560210 11.426555 7.714737 32 H 7.059071 8.501012 7.732356 10.104205 8.038236 33 H 5.474210 7.182834 7.017742 11.440549 8.010877 34 H 2.470605 4.214445 3.203801 7.088411 3.802998 35 H 2.117625 4.259869 4.326763 9.774130 5.691204 36 H 3.478434 1.076107 2.207416 6.598727 2.934283 37 H 4.825374 2.718525 2.721963 4.570572 2.155799 38 H 6.851483 5.050293 4.634634 2.667511 3.396655 39 H 6.157526 5.876033 4.619402 2.667716 3.397220 40 H 3.756286 4.032600 2.677010 4.580308 2.144386 41 H 4.848019 7.102748 6.268850 9.801700 6.920715 42 H 7.580100 9.971384 9.579905 13.921385 10.586447 43 H 6.474546 8.684547 8.601584 13.555198 9.809012 44 H 3.044657 4.662575 4.599638 9.535530 5.744071 45 H 2.631679 3.929756 3.455136 7.854415 4.314503 46 H 2.745162 4.782460 4.140529 8.473130 5.014438 47 H 2.699103 4.526535 4.395805 9.382149 5.560848 48 H 3.427872 5.713634 5.374994 10.150561 6.475072 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015557 9.053929 8.999724 7.885255 6.674640 27 C 8.706740 9.619109 9.369607 8.139327 7.047021 28 C 10.083725 11.000596 10.733164 9.484542 8.413114 29 C 10.820425 11.834053 11.694412 10.505349 9.356624 30 C 10.279602 11.387086 11.407793 10.316702 9.085842 31 C 8.923604 10.050472 10.126591 9.085138 7.826140 32 H 8.965285 9.528959 9.243436 8.345575 7.704787 33 H 8.978261 10.028611 10.214853 9.380535 8.252777 34 H 5.149406 6.027764 5.844303 4.703577 3.518133 35 H 6.802450 8.064191 8.377854 7.511514 6.139680 36 H 2.909871 4.235159 5.267306 5.289004 4.294263 37 H 1.080596 2.125994 3.378671 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399719 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136478 1.079651 41 H 8.286558 9.087263 8.705623 7.418924 6.424045 42 H 11.894988 12.899956 12.734552 11.526081 10.397068 43 H 10.990439 12.148136 12.253615 11.212488 9.951792 44 H 6.707930 7.877700 8.206740 7.445671 6.197835 45 H 5.310354 6.355922 6.568175 5.796808 4.631028 46 H 6.362802 7.338514 7.212637 6.061685 4.841981 47 H 6.749257 7.894677 8.044675 7.085004 5.784431 48 H 7.780735 8.868353 8.852757 7.736711 6.467168 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390002 2.373276 2.711019 2.385951 1.380404 32 H 5.139050 5.138089 5.713527 6.260414 6.255951 33 H 3.393425 4.306803 4.736383 4.447836 3.557537 34 H 3.181755 3.591551 4.973207 5.854978 5.614919 35 H 2.709642 3.938199 4.876654 4.949766 4.038842 36 H 7.234995 8.256651 9.528895 9.938485 9.113450 37 H 8.326191 9.154262 10.513612 11.135691 10.472665 38 H 10.034527 10.646536 12.028931 12.830324 12.335216 39 H 8.101314 8.173131 9.470038 10.584988 10.536383 40 H 5.845881 6.097979 7.446182 8.444973 8.270403 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898795 4.197543 5.176105 5.236879 4.263338 45 H 3.443767 4.433341 5.668866 6.124766 5.451779 46 H 3.360045 3.611775 4.716672 5.485282 5.324358 47 H 3.995971 4.611112 5.522657 5.913012 5.448149 48 H 2.664146 3.038904 3.795322 4.214931 3.949902 31 32 33 34 35 31 C 0.000000 32 H 5.718185 0.000000 33 H 2.931697 4.152732 0.000000 34 H 4.416221 5.387790 5.245902 0.000000 35 H 2.804194 7.004729 4.399332 3.488919 0.000000 36 H 7.763595 9.348391 8.016967 5.250809 5.199753 37 H 9.098584 9.413974 9.050773 5.696926 6.828777 38 H 10.984058 10.350169 10.832973 7.057754 8.936616 39 H 9.377569 8.349997 9.753044 4.964109 8.038101 40 H 7.067456 7.169726 7.724858 2.691332 5.585029 41 H 3.358316 5.064843 5.006043 3.154308 4.414028 42 H 3.376734 6.944061 5.221599 6.904315 5.947109 43 H 2.129375 6.934716 3.784769 6.532454 4.530395 44 H 2.971869 5.153340 2.541465 3.533684 2.451240 45 H 4.131010 4.682105 3.705334 2.395320 3.255524 46 H 4.353272 7.438469 6.391704 2.553097 3.054028 47 H 4.500955 8.579772 6.691603 3.837538 2.508616 48 H 3.199580 7.595504 5.774693 3.652750 2.478192 36 37 38 39 40 36 H 0.000000 37 H 2.263706 0.000000 38 H 4.686251 2.449371 0.000000 39 H 6.303972 4.943485 4.291451 0.000000 40 H 4.768678 4.285771 4.942301 2.466038 0.000000 41 H 8.176002 8.844861 10.138389 7.348752 5.423010 42 H 10.993688 12.213697 13.901000 11.567009 9.466493 43 H 9.610214 11.098932 13.062585 11.485926 9.182599 44 H 5.522603 6.719322 8.685099 7.983328 5.777390 45 H 4.826394 5.502874 7.206466 6.318684 4.272439 46 H 5.800078 6.802256 8.358599 6.287245 3.970720 47 H 5.429707 6.936729 8.818386 7.499582 5.132885 48 H 6.718222 8.072456 9.857063 7.990482 5.625061 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517424 0.000000 44 H 4.657500 6.246344 4.715462 0.000000 45 H 4.478292 7.181650 6.118512 1.767102 0.000000 46 H 3.371592 6.436954 6.187936 4.651614 4.331813 47 H 4.720294 6.816460 6.074747 4.766783 4.906345 48 H 3.315855 5.104033 4.705316 4.427657 4.776915 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389120 0.0704131 0.0657429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6404977114 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6006458732 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= -0.000008 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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 829. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 3173 2544. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3194 491. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000129 0.000005620 0.000002159 2 9 0.000002929 0.000004253 0.000001953 3 9 -0.000002656 -0.000002420 -0.000001301 4 8 -0.000000985 -0.000001273 -0.000000718 5 7 0.000004984 -0.000001111 0.000000012 6 7 0.000004518 -0.000003773 -0.000000890 7 7 0.000007308 -0.000002968 -0.000000297 8 7 -0.000001470 0.000001272 0.000000310 9 7 -0.000003623 -0.000007421 -0.000003303 10 6 0.000006164 -0.000004748 -0.000000995 11 6 0.000006248 -0.000001051 0.000000517 12 6 0.000003122 0.000000596 0.000000641 13 6 0.000000197 0.000000647 0.000000277 14 6 -0.000001081 0.000003256 0.000001105 15 6 -0.000004056 0.000003359 0.000000783 16 6 -0.000000943 0.000003165 0.000001111 17 6 -0.000000285 0.000003975 0.000001478 18 6 -0.000001057 0.000001698 0.000000568 19 6 -0.000003219 -0.000005868 -0.000002660 20 6 -0.000001622 -0.000000254 -0.000000303 21 6 -0.000000888 -0.000000048 -0.000000122 22 6 -0.000001410 -0.000001883 -0.000000881 23 6 -0.000002652 -0.000003981 -0.000001898 24 6 -0.000003379 -0.000004210 -0.000002012 25 6 -0.000002911 -0.000002325 -0.000001264 26 6 0.000000178 0.000000892 0.000000335 27 6 -0.000001281 -0.000000840 -0.000000433 28 6 -0.000001359 -0.000000739 -0.000000359 29 6 -0.000000044 0.000001048 0.000000340 30 6 0.000001321 0.000002765 0.000001264 31 6 0.000001400 0.000002629 0.000001234 32 1 0.000006574 -0.000006660 -0.000001767 33 1 0.000006852 0.000000911 0.000001195 34 1 -0.000001353 -0.000001228 -0.000000544 35 1 -0.000000106 0.000004739 0.000001805 36 1 0.000000100 0.000004851 0.000001869 37 1 0.000000156 0.000001508 0.000000616 38 1 -0.000000805 -0.000001716 -0.000000747 39 1 -0.000004420 -0.000005807 -0.000002787 40 1 -0.000003478 -0.000002519 -0.000001393 41 1 -0.000002294 -0.000002241 -0.000001171 42 1 -0.000000179 0.000001073 0.000000367 43 1 0.000002427 0.000004144 0.000001885 44 1 0.000004048 0.000002321 0.000001383 45 1 0.000003091 0.000000098 0.000000430 46 1 -0.000005006 0.000001757 0.000000066 47 1 -0.000004957 0.000005017 0.000001317 48 1 -0.000004227 0.000003490 0.000000827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007421 RMS 0.000002781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000128 RMS 0.000000032 Search for a local minimum. Step number 79 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 79 DE= 6.37D-12 DEPred=-1.82D-11 R=-3.50D-01 Trust test=-3.50D-01 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00165 0.00235 0.00310 0.00357 0.00693 Eigenvalues --- 0.00846 0.01141 0.01361 0.01688 0.01772 Eigenvalues --- 0.01830 0.01896 0.01959 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02242 Eigenvalues --- 0.02253 0.02257 0.02273 0.02282 0.02288 Eigenvalues --- 0.02300 0.02312 0.02317 0.02326 0.02554 Eigenvalues --- 0.02589 0.02670 0.03177 0.03850 0.04727 Eigenvalues --- 0.04838 0.04977 0.05388 0.05453 0.05596 Eigenvalues --- 0.05697 0.05964 0.05988 0.06550 0.07004 Eigenvalues --- 0.07562 0.08312 0.08492 0.09612 0.12760 Eigenvalues --- 0.14923 0.15571 0.15833 0.15900 0.15988 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16015 Eigenvalues --- 0.16029 0.16082 0.16171 0.16483 0.17120 Eigenvalues --- 0.19217 0.19500 0.20901 0.22055 0.22279 Eigenvalues --- 0.22847 0.22904 0.23134 0.23643 0.24046 Eigenvalues --- 0.24283 0.24674 0.24950 0.25003 0.25085 Eigenvalues --- 0.25262 0.25690 0.25857 0.26473 0.26535 Eigenvalues --- 0.29545 0.30035 0.30553 0.31357 0.32570 Eigenvalues --- 0.33714 0.34136 0.34856 0.34954 0.34994 Eigenvalues --- 0.35069 0.35134 0.35376 0.35849 0.35950 Eigenvalues --- 0.35989 0.36004 0.36041 0.36079 0.36185 Eigenvalues --- 0.36409 0.36495 0.36631 0.37243 0.38502 Eigenvalues --- 0.39242 0.40300 0.41518 0.42373 0.42927 Eigenvalues --- 0.43257 0.43851 0.46121 0.46293 0.46903 Eigenvalues --- 0.47098 0.47349 0.47633 0.48023 0.48339 Eigenvalues --- 0.48839 0.49472 0.50647 0.52213 0.52787 Eigenvalues --- 0.53534 0.53831 0.54587 0.55822 0.60191 Eigenvalues --- 0.63664 0.67471 1.29133 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-2.25797323D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.64507196D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004376 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 -0.00000 0.00000 -0.00000 -0.00000 3.27146 R2 3.23498 -0.00000 0.00000 -0.00000 -0.00000 3.23498 R3 2.56207 -0.00000 0.00000 -0.00000 -0.00000 2.56207 R4 2.53989 0.00000 0.00000 0.00000 0.00000 2.53989 R5 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R6 1.83791 0.00000 0.00000 0.00000 0.00000 1.83791 R7 2.54863 -0.00000 0.00000 -0.00000 -0.00000 2.54863 R8 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R9 2.72579 0.00000 0.00000 0.00000 0.00000 2.72579 R10 2.49241 -0.00000 0.00000 0.00000 0.00000 2.49241 R11 2.56234 0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49187 -0.00000 0.00000 0.00000 0.00000 2.49187 R13 2.45953 0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19096 0.00000 0.00000 0.00000 0.00000 2.19096 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 -0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05480 0.00000 0.00000 0.00000 0.00000 2.05480 R21 2.94839 -0.00000 0.00000 -0.00000 -0.00000 2.94839 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05907 -0.00000 0.00000 0.00000 0.00000 2.05907 R26 2.05670 0.00000 0.00000 0.00000 0.00000 2.05670 R27 2.05669 -0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58397 0.00000 0.00000 0.00000 0.00000 2.58397 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69667 -0.00000 0.00000 -0.00000 -0.00000 2.69667 R33 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R34 2.64236 0.00000 0.00000 -0.00000 -0.00000 2.64236 R35 2.60987 -0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64321 0.00000 0.00000 -0.00000 -0.00000 2.64321 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64087 -0.00000 0.00000 -0.00000 -0.00000 2.64087 R40 2.61221 0.00000 0.00000 0.00000 0.00000 2.61221 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62874 -0.00000 0.00000 -0.00000 -0.00000 2.62874 R44 2.62672 0.00000 0.00000 -0.00000 -0.00000 2.62672 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85433 -0.00000 0.00000 -0.00000 -0.00000 1.85433 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12737 0.00000 0.00000 0.00000 0.00000 2.12737 A5 2.23743 -0.00000 0.00000 -0.00000 -0.00000 2.23743 A6 1.78478 -0.00000 0.00000 -0.00000 -0.00000 1.78478 A7 1.78531 -0.00000 0.00000 -0.00000 -0.00000 1.78531 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01154 0.00000 0.00000 0.00000 0.00000 2.01154 A10 2.12122 -0.00000 0.00000 0.00000 0.00000 2.12122 A11 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13894 0.00000 0.00000 0.00000 0.00000 2.13895 A14 2.21680 -0.00000 0.00000 -0.00000 -0.00000 2.21680 A15 1.97138 -0.00000 0.00000 0.00000 0.00000 1.97138 A16 1.87805 -0.00000 0.00000 -0.00000 -0.00000 1.87805 A17 1.88557 0.00000 0.00000 0.00000 0.00000 1.88557 A18 1.93271 0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89846 -0.00000 0.00000 -0.00000 -0.00000 1.89845 A21 1.91363 -0.00000 0.00000 0.00000 0.00000 1.91363 A22 1.92781 0.00000 0.00000 -0.00000 -0.00000 1.92781 A23 1.86737 -0.00000 0.00000 0.00000 0.00000 1.86737 A24 1.90082 0.00000 0.00000 0.00000 0.00000 1.90082 A25 1.93953 0.00000 0.00000 -0.00000 -0.00000 1.93953 A26 1.91474 -0.00000 0.00000 0.00000 0.00000 1.91474 A27 1.94185 -0.00000 0.00000 0.00000 0.00000 1.94185 A28 1.91654 0.00000 0.00000 0.00000 0.00000 1.91655 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91611 -0.00000 0.00000 -0.00000 -0.00000 1.91611 A31 1.91165 0.00000 0.00000 -0.00000 -0.00000 1.91165 A32 1.89729 -0.00000 0.00000 -0.00000 -0.00000 1.89729 A33 1.91840 -0.00000 0.00000 -0.00000 -0.00000 1.91840 A34 1.92619 0.00000 0.00000 0.00000 0.00000 1.92619 A35 1.92875 0.00000 0.00000 -0.00000 -0.00000 1.92875 A36 1.89860 0.00000 0.00000 0.00000 0.00000 1.89860 A37 1.89715 0.00000 0.00000 0.00000 0.00000 1.89715 A38 1.89412 -0.00000 0.00000 -0.00000 -0.00000 1.89412 A39 1.98586 -0.00000 0.00000 -0.00000 -0.00000 1.98586 A40 2.15092 -0.00000 0.00000 -0.00000 -0.00000 2.15091 A41 2.14637 0.00000 0.00000 0.00000 0.00000 2.14637 A42 1.92942 0.00000 0.00000 0.00000 0.00000 1.92942 A43 2.10526 -0.00000 0.00000 -0.00000 -0.00000 2.10526 A44 2.24838 0.00000 0.00000 0.00000 0.00000 2.24839 A45 1.98930 -0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08563 0.00000 0.00000 0.00000 0.00000 2.08563 A47 2.20822 0.00000 0.00000 -0.00000 -0.00000 2.20822 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.09200 0.00000 0.00000 0.00000 0.00000 2.09200 A50 2.07558 -0.00000 0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09869 0.00000 0.00000 0.00000 0.00000 2.09869 A53 2.07607 -0.00000 0.00000 -0.00000 -0.00000 2.07607 A54 2.08995 -0.00000 0.00000 0.00000 0.00000 2.08995 A55 2.09985 -0.00000 0.00000 -0.00000 -0.00000 2.09985 A56 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09498 0.00000 0.00000 0.00000 0.00000 2.09498 A59 2.09444 0.00000 0.00000 -0.00000 -0.00000 2.09444 A60 2.08976 -0.00000 0.00000 0.00000 0.00000 2.08976 A61 2.09333 0.00000 0.00000 0.00000 0.00000 2.09333 A62 2.10009 -0.00000 0.00000 -0.00000 -0.00000 2.10009 A63 2.10828 0.00000 0.00000 0.00000 0.00000 2.10828 A64 2.08217 0.00000 0.00000 0.00000 0.00000 2.08217 A65 2.09272 -0.00000 0.00000 -0.00000 -0.00000 2.09272 A66 2.10367 -0.00000 0.00000 0.00000 0.00000 2.10367 A67 2.13468 0.00000 0.00000 -0.00000 -0.00000 2.13468 A68 2.04482 0.00000 0.00000 0.00000 0.00000 2.04482 A69 2.08939 0.00000 0.00000 -0.00000 -0.00000 2.08939 A70 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A71 2.10338 -0.00000 0.00000 -0.00000 -0.00000 2.10338 A72 2.06839 -0.00000 0.00000 -0.00000 -0.00000 2.06839 A73 2.07459 0.00000 0.00000 0.00000 0.00000 2.07459 A74 2.14020 -0.00000 0.00000 0.00000 0.00000 2.14020 A75 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 A76 2.09992 0.00000 0.00000 0.00000 0.00000 2.09992 A77 2.12063 0.00000 0.00000 -0.00000 -0.00000 2.12063 A78 2.07782 0.00000 0.00000 0.00000 0.00000 2.07782 A79 2.12174 -0.00000 0.00000 -0.00000 -0.00000 2.12174 A80 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A81 2.07383 0.00000 0.00000 -0.00000 -0.00000 2.07383 A82 2.05767 -0.00000 0.00000 0.00000 0.00000 2.05767 A83 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14146 0.00000 0.00000 -0.00000 -0.00000 3.14146 A85 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D1 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D2 3.13292 -0.00000 0.00000 -0.00001 -0.00001 3.13291 D3 0.00533 0.00000 0.00000 0.00000 0.00000 0.00533 D4 -3.12095 -0.00000 0.00000 -0.00000 -0.00000 -3.12095 D5 1.24345 0.00000 0.00000 -0.00001 -0.00001 1.24344 D6 -0.85139 0.00000 0.00000 -0.00001 -0.00001 -0.85140 D7 -2.93463 0.00000 0.00000 -0.00001 -0.00001 -2.93464 D8 0.00645 0.00000 0.00000 -0.00000 -0.00000 0.00645 D9 3.07608 0.00000 0.00000 0.00000 0.00000 3.07608 D10 -0.00818 -0.00000 0.00000 0.00000 0.00000 -0.00818 D11 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0.00000 -0.00000 -0.00000 -0.00150 D104 3.13875 0.00000 0.00000 0.00000 0.00000 3.13875 D105 0.02865 0.00000 0.00000 -0.00000 -0.00000 0.02865 D106 -3.13394 -0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11940 -0.00000 0.00000 -0.00000 -0.00000 -3.11940 D108 0.00120 -0.00000 0.00000 0.00000 0.00000 0.00120 D109 3.14133 0.00000 0.00000 -0.00000 -0.00000 3.14133 D110 -0.00129 0.00000 0.00000 -0.00000 -0.00000 -0.00129 D111 0.00109 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D112 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D113 -3.13827 -0.00000 0.00000 0.00000 0.00000 -3.13827 D114 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D115 0.00435 -0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D117 -0.00453 -0.00000 0.00000 0.00000 0.00000 -0.00453 D118 3.13423 0.00000 0.00000 0.00000 0.00000 3.13423 D119 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12265 0.00000 0.00000 0.00000 0.00000 3.12265 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 0.00000 0.00000 0.00000 0.00000 -0.01617 D124 -3.13695 0.00000 0.00000 -0.00000 -0.00000 -3.13695 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000218 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.963001D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902578 8.103122 6.706882 2 9 0 -1.698120 11.030786 3.033337 3 9 0 2.321034 9.169915 -0.074349 4 8 0 1.177341 8.315319 4.492174 5 7 0 1.079690 11.286603 4.980813 6 7 0 2.365420 11.070283 5.325821 7 7 0 2.158765 13.024915 4.211949 8 7 0 -0.480472 7.326292 6.511771 9 7 0 3.576961 4.015003 12.028697 10 6 0 2.968364 12.140001 4.844431 11 6 0 0.977436 12.448238 4.315470 12 6 0 0.046933 10.313767 5.240818 13 6 0 0.063495 9.133598 4.239440 14 6 0 -1.258094 8.319205 4.395839 15 6 0 -1.262422 7.089524 3.487057 16 6 0 -1.427850 7.895330 5.824281 17 6 0 -2.170527 7.374834 8.072250 18 6 0 -0.877191 7.027845 7.795468 19 6 0 2.820682 4.525163 11.313150 20 6 0 0.069108 6.385339 8.712506 21 6 0 -0.209318 6.270883 10.078624 22 6 0 0.686401 5.659976 10.934119 23 6 0 1.889787 5.153228 10.432612 24 6 0 2.181305 5.264764 9.070424 25 6 0 1.275662 5.875412 8.223235 26 6 0 0.192690 9.629686 2.811838 27 6 0 1.221286 9.171725 1.994928 28 6 0 1.317600 9.628087 0.693552 29 6 0 0.423882 10.533486 0.153345 30 6 0 -0.604493 11.000376 0.960175 31 6 0 -0.698076 10.542397 2.259026 32 1 0 4.029035 12.289362 4.960783 33 1 0 0.037742 12.824099 3.946474 34 1 0 0.992100 7.854226 5.328234 35 1 0 -2.085124 8.975001 4.125270 36 1 0 -2.727368 7.232179 8.981967 37 1 0 -1.127477 6.672778 10.482543 38 1 0 0.464567 5.578165 11.988074 39 1 0 3.110578 4.872145 8.684030 40 1 0 1.494826 5.956539 7.169181 41 1 0 1.937698 8.464910 2.381611 42 1 0 0.534344 10.864953 -0.868182 43 1 0 -1.329087 11.713564 0.596368 44 1 0 -0.907537 10.831491 5.209380 45 1 0 0.199125 9.920971 6.243256 46 1 0 -0.411958 6.452172 3.721621 47 1 0 -2.177917 6.518001 3.627577 48 1 0 -1.197603 7.387355 2.442085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849419 0.000000 3 F 8.626080 5.410560 0.000000 4 O 4.647116 4.215476 4.784506 0.000000 5 N 5.382594 3.402107 5.619249 3.012778 0.000000 6 N 6.201869 4.665769 5.724964 3.113893 1.348676 7 N 7.487719 4.499027 5.767123 4.818923 2.185700 8 N 2.551103 5.225461 7.390830 2.793795 4.523494 9 N 9.328389 12.568380 13.214922 9.002781 10.430014 10 C 7.364310 5.127035 5.782287 4.237928 2.077012 11 C 6.297094 3.288105 5.641203 4.141522 1.342585 12 C 3.966851 2.903842 5.893295 2.414970 1.442428 13 C 3.993461 2.856098 4.868940 1.405029 2.493535 14 C 2.844634 3.066383 5.789338 2.437342 3.822679 15 C 3.752967 3.991145 5.463771 2.909515 5.033117 16 C 1.731180 4.206364 7.104402 2.955997 4.301154 17 C 1.711879 6.243380 9.474361 4.990959 5.951708 18 C 2.538391 6.274978 8.760772 4.097614 5.467055 19 C 8.171609 11.458534 12.308473 7.974432 9.425849 20 C 3.975452 7.546935 9.488617 4.771184 6.242531 21 C 4.688219 8.631876 10.857713 6.108270 7.266820 22 C 6.059643 9.846517 11.669536 6.985022 8.200943 23 C 6.749052 10.107821 11.256819 6.767215 8.246009 24 C 6.283985 9.205616 9.944677 5.592335 7.362135 25 C 4.971891 7.896601 8.988685 4.459107 6.311315 26 C 5.204080 2.363748 3.615427 2.349602 2.869946 27 C 6.352217 3.613493 2.343365 2.640378 3.661730 28 C 7.503036 4.066538 1.344051 4.021513 4.603029 29 C 7.740856 3.611725 2.347415 4.930862 4.929677 30 C 6.833734 2.344130 3.602713 4.781159 4.368515 31 C 5.531122 1.355791 4.055043 3.669335 3.335029 32 H 8.283762 6.172469 6.164476 4.913733 3.115215 33 H 6.209103 2.657632 5.893513 4.682475 2.125890 34 H 4.138978 4.753354 5.717080 0.972583 3.451026 35 H 2.844841 2.359733 6.090076 3.348652 4.011421 36 H 2.442387 7.132669 10.547893 6.047990 6.851370 37 H 4.410496 8.649192 11.383140 6.625303 7.511857 38 H 6.753078 10.704934 12.721996 8.011777 9.059048 39 H 7.106783 9.642757 9.787921 5.758864 7.680078 40 H 4.915149 7.283412 7.967253 3.582039 5.776753 41 H 6.501317 4.497515 2.583740 2.248333 3.931155 42 H 8.764801 4.498139 2.587584 5.970553 5.889476 43 H 7.269770 2.557575 4.499266 5.745220 5.020743 44 H 3.696850 2.323769 6.411107 3.345478 2.051448 45 H 3.624925 3.890348 6.706617 2.569302 2.057694 46 H 4.223814 4.805378 5.409691 2.567283 5.213665 47 H 3.538342 4.576959 6.401364 3.903285 5.931510 48 H 4.648414 3.724875 4.678757 3.271749 5.180284 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850057 6.687979 0.000000 9 N 9.806801 12.012133 7.606830 0.000000 10 C 1.318929 1.355934 6.151933 10.862764 0.000000 11 C 2.201379 1.318640 5.760518 11.720531 2.082932 12 C 2.440272 3.587302 3.289147 9.910137 3.467998 13 C 3.198411 4.419646 2.953937 9.960772 4.224066 14 C 4.643614 5.818286 2.463279 10.008218 5.715125 15 C 5.691110 6.889039 3.133114 10.287464 6.726762 16 C 4.971689 6.463441 1.301527 8.865655 6.189025 17 C 6.463284 8.097414 2.300812 7.744389 7.715817 18 C 5.740644 7.617316 1.376348 6.843749 7.044930 19 C 8.882228 11.095539 6.465074 1.159408 9.992592 20 C 6.220240 8.288887 2.455741 5.377792 7.515571 21 C 7.228600 9.254332 3.729592 4.819511 8.481803 22 C 7.971420 10.079572 4.867789 3.501338 9.180543 23 C 7.830522 10.036556 5.070831 2.586425 9.011442 24 C 6.910861 9.155613 4.228671 3.501590 8.108475 25 C 6.047253 8.245344 2.849240 4.820647 7.316190 26 C 3.621628 4.165735 4.410020 11.310546 4.258812 27 C 4.001052 4.543251 5.167540 11.524647 4.470192 28 C 4.963444 4.962370 6.510223 12.849005 5.124893 29 C 5.550877 5.068462 7.178686 13.908864 5.573290 30 C 5.280544 4.723176 6.658416 13.740166 5.399213 31 C 4.366796 4.258915 5.336340 12.503171 4.762294 32 H 2.094521 2.144691 6.882825 10.891501 1.077437 33 H 3.224369 2.146985 6.088940 12.467902 3.140519 34 H 3.497004 5.416939 1.961618 8.143545 4.744212 35 H 5.063484 5.866849 3.314896 10.914436 6.006010 36 H 7.350846 8.954505 3.340548 7.705669 8.581799 37 H 7.624313 9.511540 4.075870 5.620151 8.857468 38 H 8.840940 10.899199 5.825714 3.483119 10.017900 39 H 7.088705 9.347359 4.861809 3.484107 8.220978 40 H 5.505115 7.690772 2.492030 5.632028 6.768380 41 H 3.954655 4.918603 4.919576 10.749657 4.542472 42 H 6.462251 5.754295 8.247163 14.916729 6.339097 43 H 6.035804 5.192031 7.413522 14.629945 6.057720 44 H 3.283722 3.899768 3.763646 10.633829 4.107066 45 H 2.618289 4.195339 2.695610 8.930933 3.814379 46 H 5.622654 7.074603 2.924674 9.531986 6.711086 47 H 6.652009 7.841444 3.442853 10.486298 7.718279 48 H 5.880054 6.795566 4.132839 11.228194 6.761227 11 12 13 14 15 11 C 0.000000 12 C 2.505608 0.000000 13 C 3.439173 1.547847 0.000000 14 C 4.696059 2.528905 1.560222 0.000000 15 C 5.866775 3.896900 2.549975 1.529058 0.000000 16 C 5.365714 2.892101 2.503824 1.499645 2.477762 17 C 7.054254 4.644509 4.772267 3.903892 4.682953 18 C 6.703036 4.263511 4.238445 3.656525 4.326039 19 C 10.730341 8.835997 8.881280 8.881462 9.192139 20 C 7.544384 5.242676 5.249883 4.912730 5.438213 21 C 8.531240 6.309909 6.508889 6.131037 6.725174 22 C 9.485343 7.381082 7.567879 7.321317 7.829448 23 C 9.563942 7.548642 7.585121 7.508342 7.869333 24 C 8.698345 6.686843 6.541514 6.558264 6.809038 25 C 7.652556 5.486674 5.287320 5.200097 5.508841 26 C 3.289524 2.527678 1.516853 2.516186 3.004279 27 C 4.022427 3.635817 2.525820 3.555064 3.568026 28 C 4.602961 4.770993 3.793497 4.696200 4.572143 29 C 4.614757 5.106148 4.334252 5.072557 5.081154 30 C 3.982061 4.384027 3.832055 4.406774 4.702421 31 C 3.266272 3.081946 2.546909 3.134034 3.707948 32 H 3.123128 4.454047 5.119052 6.635890 7.563709 33 H 1.077243 2.824390 3.702201 4.709054 5.898037 34 H 4.704344 2.636347 1.919524 2.479706 3.009581 35 H 4.634525 2.753617 2.157486 1.089612 2.153874 36 H 7.918904 5.584722 5.822016 4.936899 5.688625 37 H 8.707433 6.489354 6.815451 6.306802 7.009187 38 H 10.311635 8.253837 8.534828 8.253660 8.805339 39 H 9.001767 7.131121 6.870159 7.025390 7.144818 40 H 7.110100 4.980001 4.552559 4.566419 4.737521 41 H 4.530874 3.894654 2.722373 3.780401 3.654376 42 H 5.438140 6.153150 5.413603 6.115847 6.037412 43 H 4.437512 5.042200 4.676268 5.095360 5.453648 44 H 2.639331 1.086296 2.183238 2.663892 4.134568 45 H 3.272492 1.087351 2.157227 2.846418 4.213057 46 H 6.183518 4.174980 2.772046 2.157853 1.088361 47 H 6.752567 4.686186 3.498521 2.163478 1.088355 48 H 5.818326 4.236232 2.805391 2.165446 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367381 0.000000 19 C 7.715940 6.598199 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714137 3.015060 2.496367 3.708435 1.398893 22 C 5.964672 4.392389 3.763910 2.446757 2.417182 23 C 6.305756 5.195479 4.257333 1.427017 2.791368 24 C 5.521171 4.938339 3.753447 2.446555 2.417678 25 C 4.140535 3.761288 2.479085 3.709155 1.398279 26 C 3.835225 6.192018 5.722831 10.258402 6.734905 27 C 4.828151 7.187979 6.530397 10.534603 7.363240 28 C 6.071600 8.466957 7.874997 11.877498 8.739437 29 C 6.522905 8.911627 8.507899 12.899064 9.517994 30 C 5.829130 8.135025 7.910537 12.682441 9.047151 31 C 4.500064 6.781972 6.560210 11.426545 7.714733 32 H 7.059089 8.501081 7.732403 10.104230 8.038279 33 H 5.474202 7.182825 7.017722 11.440499 8.010848 34 H 2.470610 4.214458 3.203810 7.088412 3.803004 35 H 2.117625 4.259868 4.326762 9.774129 5.691203 36 H 3.478433 1.076107 2.207416 6.598728 2.934284 37 H 4.825376 2.718519 2.721964 4.570572 2.155799 38 H 6.851485 5.050290 4.634634 2.667511 3.396655 39 H 6.157527 5.876036 4.619403 2.667716 3.397221 40 H 3.756288 4.032606 2.677012 4.580307 2.144386 41 H 4.848022 7.102757 6.268860 9.801718 6.920728 42 H 7.580101 9.971388 9.579909 13.921392 10.586452 43 H 6.474546 8.684550 8.601582 13.555188 9.809007 44 H 3.044646 4.662580 4.599619 9.535481 5.744040 45 H 2.631693 3.929795 3.455141 7.854371 4.314487 46 H 2.745164 4.782452 4.140540 8.473172 5.014461 47 H 2.699101 4.526515 4.395810 9.382188 5.560866 48 H 3.427872 5.713624 5.375000 10.150594 6.475088 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421629 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015570 9.053939 8.999723 7.885242 6.674626 27 C 8.706759 9.619128 9.369617 8.139326 7.047017 28 C 10.083743 11.000615 10.733175 9.484543 8.413112 29 C 10.820439 11.834066 11.694417 10.505345 9.356619 30 C 10.279610 11.387091 11.407789 10.316689 9.085829 31 C 8.923611 10.050476 10.126583 9.085120 7.826122 32 H 8.965379 9.529045 9.243468 8.345552 7.704766 33 H 8.978249 10.028590 10.214809 9.380474 8.252720 34 H 5.149426 6.027780 5.844305 4.703563 3.518117 35 H 6.802450 8.064190 8.377853 7.511512 6.139678 36 H 2.909866 4.235155 5.267307 5.289009 4.294268 37 H 1.080595 2.125993 3.378670 3.863240 3.393426 38 H 2.140088 1.080150 2.152042 3.399719 3.862673 39 H 3.863039 3.400031 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286583 9.087288 8.705639 7.418929 6.424046 42 H 11.895003 12.899970 12.734559 11.526079 10.397064 43 H 10.990444 12.148137 12.253606 11.212471 9.951776 44 H 6.707921 7.877681 8.206695 7.445607 6.197774 45 H 5.310369 6.355920 6.568137 5.796739 4.630961 46 H 6.362815 7.338535 7.212675 6.061736 4.842029 47 H 6.749257 7.894688 8.044708 7.085056 5.784480 48 H 7.780742 8.868369 8.852786 7.736750 6.467203 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390002 2.373276 2.711019 2.385951 1.380404 32 H 5.139006 5.138036 5.713451 6.260326 6.255872 33 H 3.393476 4.306872 4.736457 4.447902 3.557585 34 H 3.181755 3.591553 4.973209 5.854979 5.614919 35 H 2.709640 3.938197 4.876653 4.949765 4.038841 36 H 7.235003 8.256659 9.528902 9.938489 9.113455 37 H 8.326215 9.154289 10.513638 11.135713 10.472684 38 H 10.034543 10.646561 12.028955 12.830342 12.335227 39 H 8.101291 8.173120 9.470031 10.584975 10.536361 40 H 5.845854 6.097961 7.446170 8.444958 8.270380 41 H 2.141694 1.078126 2.141738 3.396441 3.861580 42 H 3.896814 3.396515 2.140641 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898800 4.197548 5.176110 5.236886 4.263344 45 H 3.443765 4.433336 5.668861 6.124761 5.451776 46 H 3.360045 3.611775 4.716674 5.485285 5.324361 47 H 3.995972 4.611114 5.522660 5.913016 5.448154 48 H 2.664148 3.038906 3.795326 4.214936 3.949906 31 32 33 34 35 31 C 0.000000 32 H 5.718126 0.000000 33 H 2.931736 4.152732 0.000000 34 H 4.416220 5.387803 5.245922 0.000000 35 H 2.804193 7.004713 4.399328 3.488920 0.000000 36 H 7.763601 9.348476 8.016957 5.250824 5.199751 37 H 9.098602 9.414110 9.050784 5.696957 6.828779 38 H 10.984067 10.350286 10.832963 7.057777 8.936616 39 H 9.377542 8.349924 9.752966 4.964083 8.038099 40 H 7.067428 7.169650 7.724786 2.691288 5.585028 41 H 3.358316 5.064806 5.006112 3.154311 4.414027 42 H 3.376734 6.943965 5.221664 6.904317 5.947108 43 H 2.129375 6.934633 3.784801 6.532454 4.530394 44 H 2.971875 5.153342 2.541451 3.533675 2.451237 45 H 4.131008 4.682117 3.705321 2.395310 3.255536 46 H 4.353274 7.438463 6.391733 2.553105 3.054028 47 H 4.500958 8.579761 6.691615 3.837544 2.508616 48 H 3.199583 7.595476 5.774726 3.652756 2.478190 36 37 38 39 40 36 H 0.000000 37 H 2.263693 0.000000 38 H 4.686245 2.449369 0.000000 39 H 6.303978 4.943485 4.291451 0.000000 40 H 4.768686 4.285772 4.942300 2.466036 0.000000 41 H 8.176012 8.844893 10.138420 7.348748 5.422996 42 H 10.993691 12.213719 13.901019 11.567000 9.466481 43 H 9.610217 11.098947 13.062592 11.485901 9.182575 44 H 5.522612 6.719339 8.685091 7.983248 5.777311 45 H 4.826438 5.502925 7.206481 6.318591 4.272341 46 H 5.800067 6.802257 8.358614 6.287308 3.970786 47 H 5.429682 6.936709 8.818386 7.499650 5.132956 48 H 6.718208 8.072453 9.857073 7.990531 5.625108 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657505 6.246351 4.715468 0.000000 45 H 4.478287 7.181645 6.118510 1.767101 0.000000 46 H 3.371591 6.436958 6.187939 4.651609 4.331817 47 H 4.720294 6.816465 6.074752 4.766777 4.906355 48 H 3.315855 5.104038 4.705321 4.427656 4.776920 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389123 0.0704132 0.0657428 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6406679614 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6008161175 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= 0.000013 -0.000018 0.000020 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1665. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1709 1591. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1665. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2366 1181. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000132 0.000005654 0.000002278 2 9 0.000002826 0.000004300 0.000002032 3 9 -0.000002727 -0.000002388 -0.000001236 4 8 -0.000001019 -0.000001404 -0.000000586 5 7 0.000004143 -0.000001613 0.000000266 6 7 0.000004739 -0.000003688 -0.000000720 7 7 0.000007638 -0.000003374 -0.000000125 8 7 -0.000001340 0.000001187 0.000000331 9 7 -0.000003645 -0.000007437 -0.000003350 10 6 0.000006099 -0.000004146 -0.000001285 11 6 0.000006718 -0.000000795 0.000000203 12 6 0.000003107 0.000000534 0.000000603 13 6 0.000000220 0.000000990 0.000000406 14 6 -0.000001014 0.000003177 0.000001028 15 6 -0.000004057 0.000003330 0.000000773 16 6 -0.000001034 0.000003167 0.000001045 17 6 -0.000000107 0.000004026 0.000001511 18 6 -0.000001314 0.000001658 0.000000665 19 6 -0.000002992 -0.000006018 -0.000002416 20 6 -0.000001660 -0.000000202 -0.000000353 21 6 -0.000000806 -0.000000056 -0.000000148 22 6 -0.000001573 -0.000001752 -0.000000843 23 6 -0.000002801 -0.000003906 -0.000001874 24 6 -0.000003448 -0.000004190 -0.000002304 25 6 -0.000002939 -0.000002346 -0.000001260 26 6 0.000000041 0.000000895 0.000000377 27 6 -0.000001223 -0.000000867 -0.000000482 28 6 -0.000001441 -0.000000585 -0.000000634 29 6 -0.000000040 0.000000993 0.000000472 30 6 0.000001409 0.000002667 0.000001277 31 6 0.000001570 0.000002555 0.000000996 32 1 0.000006448 -0.000006709 -0.000001713 33 1 0.000006755 0.000000899 0.000001154 34 1 -0.000001330 -0.000001141 -0.000000671 35 1 -0.000000114 0.000004731 0.000001822 36 1 0.000000161 0.000004821 0.000001818 37 1 0.000000173 0.000001582 0.000000627 38 1 -0.000000756 -0.000001698 -0.000000759 39 1 -0.000004384 -0.000005876 -0.000002785 40 1 -0.000003499 -0.000002554 -0.000001392 41 1 -0.000002238 -0.000002260 -0.000001099 42 1 -0.000000168 0.000001042 0.000000432 43 1 0.000002401 0.000004147 0.000001891 44 1 0.000004115 0.000002334 0.000001436 45 1 0.000003143 0.000000039 0.000000385 46 1 -0.000005015 0.000001768 0.000000062 47 1 -0.000004957 0.000005035 0.000001329 48 1 -0.000004197 0.000003474 0.000000819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007638 RMS 0.000002785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000442 RMS 0.000000088 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= -1.96D-11 DEPred=-1.96D-11 R= 9.96D-01 Trust test= 9.96D-01 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00228 0.00243 0.00287 0.00352 0.00690 Eigenvalues --- 0.00843 0.01136 0.01351 0.01687 0.01767 Eigenvalues --- 0.01824 0.01890 0.01958 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02241 Eigenvalues --- 0.02253 0.02257 0.02273 0.02282 0.02289 Eigenvalues --- 0.02300 0.02312 0.02317 0.02327 0.02536 Eigenvalues --- 0.02589 0.02662 0.03178 0.03827 0.04726 Eigenvalues --- 0.04838 0.04969 0.05382 0.05447 0.05594 Eigenvalues --- 0.05696 0.05925 0.05974 0.06539 0.06917 Eigenvalues --- 0.07554 0.08281 0.08466 0.09606 0.12742 Eigenvalues --- 0.14853 0.15515 0.15804 0.15899 0.15987 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16011 Eigenvalues --- 0.16028 0.16080 0.16171 0.16468 0.17135 Eigenvalues --- 0.19202 0.19497 0.20849 0.22054 0.22263 Eigenvalues --- 0.22824 0.22880 0.23129 0.23644 0.24048 Eigenvalues --- 0.24279 0.24665 0.24951 0.25002 0.25077 Eigenvalues --- 0.25264 0.25689 0.25846 0.26429 0.26534 Eigenvalues --- 0.29483 0.30038 0.30539 0.31322 0.32547 Eigenvalues --- 0.33700 0.34162 0.34841 0.34947 0.34993 Eigenvalues --- 0.35062 0.35129 0.35371 0.35847 0.35950 Eigenvalues --- 0.35988 0.36005 0.36044 0.36075 0.36178 Eigenvalues --- 0.36409 0.36494 0.36628 0.37246 0.38507 Eigenvalues --- 0.39195 0.40299 0.41520 0.42377 0.42922 Eigenvalues --- 0.43207 0.43866 0.46114 0.46290 0.46902 Eigenvalues --- 0.47088 0.47345 0.47633 0.48018 0.48321 Eigenvalues --- 0.48840 0.49467 0.50626 0.52181 0.52781 Eigenvalues --- 0.53469 0.53808 0.54576 0.55802 0.60181 Eigenvalues --- 0.63622 0.67505 1.29094 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-1.63342654D-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: 0.28034 0.71966 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003235 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 0.00000 0.00000 -0.00000 -0.00000 3.27146 R2 3.23498 0.00000 0.00000 -0.00000 0.00000 3.23498 R3 2.56207 0.00000 0.00000 -0.00000 0.00000 2.56207 R4 2.53989 -0.00000 -0.00000 0.00000 -0.00000 2.53989 R5 2.65512 0.00000 -0.00000 0.00000 -0.00000 2.65512 R6 1.83791 -0.00000 -0.00000 0.00000 0.00000 1.83791 R7 2.54863 0.00000 0.00000 -0.00000 0.00000 2.54863 R8 2.53712 0.00000 0.00000 -0.00000 0.00000 2.53712 R9 2.72579 -0.00000 -0.00000 -0.00000 -0.00000 2.72579 R10 2.49241 0.00000 -0.00000 0.00000 0.00000 2.49241 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49187 0.00000 -0.00000 -0.00000 -0.00000 2.49187 R13 2.45953 0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60092 -0.00000 -0.00000 0.00000 -0.00000 2.60092 R15 2.19096 -0.00000 -0.00000 -0.00000 -0.00000 2.19096 R16 2.03606 -0.00000 -0.00000 -0.00000 -0.00000 2.03606 R17 2.03570 0.00000 0.00000 -0.00000 0.00000 2.03570 R18 2.92501 -0.00000 -0.00000 0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 -0.00000 -0.00000 -0.00000 2.05280 R20 2.05480 -0.00000 -0.00000 0.00000 -0.00000 2.05480 R21 2.94839 -0.00000 0.00000 -0.00000 0.00000 2.94839 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 -0.00000 0.00000 -0.00000 2.88950 R24 2.83392 0.00000 -0.00000 0.00000 -0.00000 2.83392 R25 2.05907 -0.00000 -0.00000 -0.00000 -0.00000 2.05907 R26 2.05670 0.00000 -0.00000 0.00000 0.00000 2.05670 R27 2.05669 -0.00000 -0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58397 -0.00000 -0.00000 -0.00000 -0.00000 2.58397 R30 2.03355 -0.00000 0.00000 -0.00000 0.00000 2.03355 R31 2.77040 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000163 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-5.810541D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902565 8.103152 6.706894 2 9 0 -1.698136 11.030772 3.033317 3 9 0 2.321051 9.169918 -0.074336 4 8 0 1.177344 8.315342 4.492187 5 7 0 1.079672 11.286617 4.980819 6 7 0 2.365393 11.070313 5.325873 7 7 0 2.158761 13.024919 4.211951 8 7 0 -0.480472 7.326289 6.511769 9 7 0 3.576956 4.014959 12.028672 10 6 0 2.968345 12.140023 4.844478 11 6 0 0.977432 12.448237 4.315447 12 6 0 0.046912 10.313781 5.240814 13 6 0 0.063491 9.133608 4.239442 14 6 0 -1.258091 8.319203 4.395838 15 6 0 -1.262404 7.089518 3.487063 16 6 0 -1.427848 7.895335 5.824283 17 6 0 -2.170514 7.374864 8.072261 18 6 0 -0.877185 7.027855 7.795471 19 6 0 2.820679 4.525130 11.313131 20 6 0 0.069113 6.385340 8.712504 21 6 0 -0.209293 6.270916 10.078629 22 6 0 0.686424 5.659998 10.934119 23 6 0 1.889787 5.153207 10.432599 24 6 0 2.181284 5.264711 9.070404 25 6 0 1.275643 5.875370 8.223220 26 6 0 0.192689 9.629689 2.811837 27 6 0 1.221293 9.171731 1.994936 28 6 0 1.317609 9.628086 0.693557 29 6 0 0.423885 10.533472 0.153339 30 6 0 -0.604499 11.000357 0.960161 31 6 0 -0.698084 10.542387 2.259014 32 1 0 4.029011 12.289393 4.960861 33 1 0 0.037748 12.824085 3.946414 34 1 0 0.992101 7.854244 5.328243 35 1 0 -2.085125 8.974991 4.125264 36 1 0 -2.727349 7.232219 8.981983 37 1 0 -1.127433 6.672846 10.482556 38 1 0 0.464607 5.578212 11.988079 39 1 0 3.110539 4.872058 8.684000 40 1 0 1.494790 5.956474 7.169161 41 1 0 1.937710 8.464927 2.381626 42 1 0 0.534348 10.864933 -0.868190 43 1 0 -1.329098 11.713536 0.596345 44 1 0 -0.907558 10.831503 5.209362 45 1 0 0.199093 9.920990 6.243255 46 1 0 -0.411935 6.452174 3.721634 47 1 0 -2.177895 6.517987 3.627582 48 1 0 -1.197583 7.387343 2.442090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849410 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647108 4.215477 4.784506 0.000000 5 N 5.382564 3.402122 5.619256 3.012769 0.000000 6 N 6.201826 4.665795 5.725009 3.113897 1.348677 7 N 7.487694 4.499051 5.767116 4.818903 2.185701 8 N 2.551103 5.225470 7.390825 2.793796 4.523501 9 N 9.328389 12.568398 13.214905 9.002779 10.430037 10 C 7.364273 5.127064 5.782322 4.237922 2.077012 11 C 6.297076 3.288120 5.641178 4.141500 1.342585 12 C 3.966824 2.903844 5.893297 2.414969 1.442428 13 C 3.993450 2.856098 4.868940 1.405029 2.493534 14 C 2.844635 3.066384 5.789338 2.437343 3.822680 15 C 3.752984 3.991144 5.463770 2.909517 5.033117 16 C 1.731179 4.206366 7.104401 2.955995 4.301149 17 C 1.711879 6.243377 9.474356 4.990950 5.951683 18 C 2.538391 6.274983 8.760765 4.097608 5.467047 19 C 8.171609 11.458551 12.308456 7.974430 9.425868 20 C 3.975452 7.546944 9.488607 4.771180 6.242533 21 C 4.688220 8.631877 10.857696 6.108255 7.266798 22 C 6.059644 9.846523 11.669517 6.985008 8.200931 23 C 6.749051 10.107835 11.256804 6.767213 8.246024 24 C 6.283983 9.205638 9.944669 5.592344 7.362174 25 C 4.971889 7.896621 8.988680 4.459118 6.311352 26 C 5.204073 2.363748 3.615427 2.349602 2.869954 27 C 6.352213 3.613493 2.343365 2.640378 3.661734 28 C 7.503034 4.066538 1.344051 4.021513 4.603038 29 C 7.740853 3.611724 2.347415 4.930862 4.929690 30 C 6.833729 2.344130 3.602713 4.781159 4.368532 31 C 5.531115 1.355791 4.055043 3.669335 3.335044 32 H 8.283719 6.172501 6.164533 4.913730 3.115215 33 H 6.209098 2.657632 5.893458 4.682447 2.125889 34 H 4.138968 4.753356 5.717078 0.972583 3.451023 35 H 2.844842 2.359734 6.090076 3.348653 4.011425 36 H 2.442387 7.132665 10.547888 6.047979 6.851340 37 H 4.410498 8.649184 11.383119 6.625279 7.511811 38 H 6.753080 10.704935 12.721973 8.011759 9.059023 39 H 7.106781 9.642786 9.787918 5.758884 7.680139 40 H 4.915145 7.283439 7.967257 3.582069 5.776815 41 H 6.501314 4.497515 2.583741 2.248332 3.931154 42 H 8.764799 4.498138 2.587584 5.970553 5.889491 43 H 7.269764 2.557575 4.499266 5.745220 5.020761 44 H 3.696830 2.323766 6.411103 3.345478 2.051449 45 H 3.624884 3.890347 6.706622 2.569303 2.057693 46 H 4.223830 4.805377 5.409689 2.567285 5.213662 47 H 3.538369 4.576958 6.401363 3.903287 5.931511 48 H 4.648430 3.724873 4.678756 3.271752 5.180287 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850053 6.687982 0.000000 9 N 9.806804 12.012151 7.606828 0.000000 10 C 1.318929 1.355934 6.151930 10.862767 0.000000 11 C 2.201379 1.318640 5.760527 11.720561 2.082932 12 C 2.440272 3.587302 3.289160 9.910166 3.467998 13 C 3.198423 4.419640 2.953941 9.960778 4.224072 14 C 4.643619 5.818286 2.463277 10.008214 5.715130 15 C 5.691121 6.889036 3.133102 10.287439 6.726769 16 C 4.971677 6.463437 1.301527 8.865654 6.189015 17 C 6.463238 8.097392 2.300812 7.744389 7.715776 18 C 5.740617 7.617307 1.376348 6.843749 7.044907 19 C 8.882228 11.095554 6.465073 1.159408 9.992591 20 C 6.220220 8.288885 2.455740 5.377791 7.515554 21 C 7.228548 9.254305 3.729589 4.819511 8.481753 22 C 7.971378 10.079553 4.867787 3.501338 9.180502 23 C 7.830517 10.036566 5.070830 2.586426 9.011436 24 C 6.910891 9.155649 4.228671 3.501590 8.108504 25 C 6.047281 8.245376 2.849240 4.820646 7.316216 26 C 3.621659 4.165735 4.410022 11.310548 4.258835 27 C 4.001089 4.543243 5.167538 11.524639 4.470217 28 C 4.963489 4.962369 6.510220 12.848995 5.124930 29 C 5.550924 5.068474 7.178685 13.908860 5.573336 30 C 5.280586 4.723198 6.658418 13.740171 5.399257 31 C 4.366831 4.258931 5.336344 12.503179 4.762328 32 H 2.094521 2.144691 6.882817 10.891491 1.077437 33 H 3.224369 2.146985 6.088954 12.467942 3.140519 34 H 3.497004 5.416926 1.961617 8.143545 4.744204 35 H 5.063492 5.866857 3.314897 10.914437 6.006019 36 H 7.350790 8.954477 3.340548 7.705669 8.581749 37 H 7.624233 9.511488 4.075867 5.620152 8.857390 38 H 8.840880 10.899164 5.825712 3.483120 10.017839 39 H 7.088767 9.347419 4.861809 3.484106 8.221038 40 H 5.505180 7.690830 2.492030 5.632028 6.768441 41 H 3.954685 4.918585 4.919571 10.749643 4.542487 42 H 6.462300 5.754310 8.247161 14.916724 6.339146 43 H 6.035845 5.192061 7.413525 14.629954 6.057767 44 H 3.283719 3.899772 3.763668 10.633867 4.107066 45 H 2.618279 4.195339 2.695623 8.930969 3.814373 46 H 5.622662 7.074593 2.924659 9.531954 6.711088 47 H 6.652016 7.841443 3.442838 10.486265 7.718284 48 H 5.880074 6.795566 4.132828 11.228168 6.761242 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439162 1.547847 0.000000 14 C 4.696057 2.528904 1.560222 0.000000 15 C 5.866768 3.896899 2.549975 1.529057 0.000000 16 C 5.365713 2.892099 2.503823 1.499645 2.477762 17 C 7.054243 4.644492 4.772260 3.903893 4.682961 18 C 6.703038 4.263512 4.238444 3.656524 4.326034 19 C 10.730367 8.836023 8.881286 8.881458 9.192116 20 C 7.544394 5.242688 5.249885 4.912728 5.438201 21 C 8.531230 6.309902 6.508880 6.131033 6.725169 22 C 9.485341 7.381084 7.567874 7.321313 7.829438 23 C 9.563964 7.548665 7.585126 7.508338 7.869312 24 C 8.698386 6.686883 6.541529 6.558261 6.809009 25 C 7.652595 5.486713 5.287335 5.200094 5.508813 26 C 3.289511 2.527679 1.516853 2.516186 3.004279 27 C 4.022404 3.635818 2.525820 3.555064 3.568026 28 C 4.602941 4.770995 3.793498 4.696200 4.572141 29 C 4.614746 5.106150 4.334252 5.072556 5.081152 30 C 3.982061 4.384029 3.832056 4.406773 4.702419 31 C 3.266273 3.081949 2.546910 3.134034 3.707946 32 H 3.123128 4.454047 5.119061 6.635896 7.563720 33 H 1.077244 2.824390 3.702182 4.709048 5.898021 34 H 4.704333 2.636351 1.919525 2.479704 3.009575 35 H 4.634530 2.753615 2.157487 1.089612 2.153875 36 H 7.918889 5.584702 5.822007 4.936900 5.688635 37 H 8.707401 6.489327 6.815433 6.306798 7.009191 38 H 10.311621 8.253828 8.534818 8.253656 8.805333 39 H 9.001827 7.131177 6.870182 7.025387 7.144782 40 H 7.110157 4.980060 4.552587 4.566417 4.737483 41 H 4.530846 3.894654 2.722372 3.780401 3.654377 42 H 5.438131 6.153153 5.413603 6.115846 6.037409 43 H 4.437521 5.042203 4.676269 5.095359 5.453645 44 H 2.639338 1.086296 2.183238 2.663896 4.134571 45 H 3.272497 1.087351 2.157227 2.846411 4.213052 46 H 6.183505 4.174979 2.772046 2.157853 1.088361 47 H 6.752563 4.686185 3.498521 2.163478 1.088354 48 H 5.818317 4.236232 2.805392 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715939 6.598199 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714136 3.015063 2.496367 3.708436 1.398893 22 C 5.964671 4.392390 3.763910 2.446757 2.417182 23 C 6.305754 5.195478 4.257332 1.427018 2.791368 24 C 5.521169 4.938337 3.753446 2.446555 2.417678 25 C 4.140534 3.761285 2.479084 3.709155 1.398279 26 C 3.835225 6.192013 5.722829 10.258404 6.734904 27 C 4.828150 7.187974 6.530392 10.534596 7.363234 28 C 6.071599 8.466953 7.874992 11.877489 8.739431 29 C 6.522904 8.911624 8.507897 12.899060 9.517991 30 C 5.829130 8.135022 7.910537 12.682445 9.047152 31 C 4.500064 6.781968 6.560210 11.426553 7.714736 32 H 7.059076 8.501031 7.732371 10.104217 8.038250 33 H 5.474207 7.182830 7.017736 11.440537 8.010869 34 H 2.470606 4.214448 3.203804 7.088412 3.802999 35 H 2.117625 4.259869 4.326763 9.774130 5.691204 36 H 3.478433 1.076107 2.207416 6.598727 2.934284 37 H 4.825375 2.718523 2.721963 4.570572 2.155799 38 H 6.851484 5.050292 4.634634 2.667511 3.396655 39 H 6.157527 5.876034 4.619403 2.667716 3.397220 40 H 3.756287 4.032601 2.677011 4.580308 2.144386 41 H 4.848020 7.102751 6.268853 9.801704 6.920718 42 H 7.580100 9.971386 9.579907 13.921386 10.586448 43 H 6.474546 8.684548 8.601584 13.555196 9.809011 44 H 3.044653 4.662575 4.599633 9.535518 5.744062 45 H 2.631683 3.929766 3.455138 7.854404 4.314499 46 H 2.745163 4.782459 4.140532 8.473141 5.014444 47 H 2.699102 4.526529 4.395806 9.382158 5.560851 48 H 3.427872 5.713631 5.374995 10.150570 6.475077 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015560 9.053932 8.999724 7.885252 6.674636 27 C 8.706745 9.619114 9.369609 8.139327 7.047019 28 C 10.083730 11.000601 10.733167 9.484542 8.413113 29 C 10.820429 11.834056 11.694413 10.505348 9.356623 30 C 10.279605 11.387088 11.407792 10.316699 9.085839 31 C 8.923607 10.050474 10.126590 9.085133 7.826135 32 H 8.965314 9.528987 9.243449 8.345574 7.704785 33 H 8.978258 10.028606 10.214843 9.380520 8.252763 34 H 5.149412 6.027768 5.844304 4.703573 3.518129 35 H 6.802450 8.064191 8.377854 7.511513 6.139679 36 H 2.909870 4.235158 5.267307 5.289006 4.294264 37 H 1.080595 2.125994 3.378670 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399719 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286565 9.087270 8.705627 7.418925 6.424045 42 H 11.894993 12.899960 12.734554 11.526081 10.397067 43 H 10.990441 12.148136 12.253613 11.212484 9.951788 44 H 6.707928 7.877696 8.206728 7.445654 6.197819 45 H 5.310359 6.355922 6.568166 5.796791 4.631011 46 H 6.362806 7.338520 7.212647 6.061698 4.841993 47 H 6.749255 7.894678 8.044682 7.085016 5.784442 48 H 7.780737 8.868358 8.852765 7.736721 6.467177 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390002 2.373276 2.711019 2.385951 1.380404 32 H 5.139037 5.138075 5.713505 6.260388 6.255928 33 H 3.393440 4.306824 4.736405 4.447856 3.557551 34 H 3.181755 3.591552 4.973208 5.854978 5.614919 35 H 2.709641 3.938198 4.876654 4.949766 4.038842 36 H 7.234997 8.256653 9.528897 9.938486 9.113451 37 H 8.326198 9.154269 10.513619 11.135697 10.472671 38 H 10.034531 10.646543 12.028937 12.830329 12.335220 39 H 8.101308 8.173128 9.470036 10.584984 10.536377 40 H 5.845874 6.097974 7.446179 8.444969 8.270397 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140641 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898797 4.197545 5.176106 5.236881 4.263340 45 H 3.443766 4.433340 5.668865 6.124765 5.451778 46 H 3.360044 3.611774 4.716672 5.485282 5.324358 47 H 3.995972 4.611114 5.522659 5.913014 5.448152 48 H 2.664148 3.038906 3.795325 4.214934 3.949903 31 32 33 34 35 31 C 0.000000 32 H 5.718168 0.000000 33 H 2.931708 4.152732 0.000000 34 H 4.416221 5.387796 5.245909 0.000000 35 H 2.804194 7.004724 4.399330 3.488919 0.000000 36 H 7.763597 9.348414 8.016962 5.250813 5.199752 37 H 9.098589 9.414013 9.050776 5.696935 6.828778 38 H 10.984061 10.350205 10.832971 7.057761 8.936616 39 H 9.377562 8.349983 9.753025 4.964102 8.038100 40 H 7.067449 7.169710 7.724840 2.691320 5.585029 41 H 3.358316 5.064833 5.006064 3.154309 4.414028 42 H 3.376734 6.944033 5.221618 6.904316 5.947109 43 H 2.129375 6.934692 3.784779 6.532454 4.530394 44 H 2.971871 5.153340 2.541461 3.533682 2.451238 45 H 4.131009 4.682109 3.705330 2.395318 3.255528 46 H 4.353272 7.438468 6.391712 2.553098 3.054028 47 H 4.500956 8.579769 6.691606 3.837539 2.508617 48 H 3.199581 7.595498 5.774703 3.652752 2.478191 36 37 38 39 40 36 H 0.000000 37 H 2.263703 0.000000 38 H 4.686250 2.449370 0.000000 39 H 6.303974 4.943485 4.291451 0.000000 40 H 4.768680 4.285771 4.942301 2.466037 0.000000 41 H 8.176005 8.844870 10.138397 7.348751 5.423006 42 H 10.993689 12.213704 13.901005 11.567006 9.466490 43 H 9.610215 11.098937 13.062587 11.485920 9.182593 44 H 5.522604 6.719327 8.685097 7.983307 5.777369 45 H 4.826405 5.502889 7.206471 6.318660 4.272414 46 H 5.800076 6.802257 8.358603 6.287262 3.970737 47 H 5.429700 6.936723 8.818384 7.499598 5.132902 48 H 6.718218 8.072455 9.857066 7.990495 5.625074 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517424 0.000000 44 H 4.657502 6.246347 4.715464 0.000000 45 H 4.478291 7.181649 6.118512 1.767101 0.000000 46 H 3.371591 6.436954 6.187936 4.651612 4.331814 47 H 4.720295 6.816463 6.074749 4.766781 4.906348 48 H 3.315857 5.104035 4.705318 4.427657 4.776917 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389121 0.0704131 0.0657429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6404895356 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6006376968 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= -0.000010 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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1665. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2580 490. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1665. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2403 1380. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000053 0.000005664 0.000002186 2 9 0.000002882 0.000004283 0.000002010 3 9 -0.000002760 -0.000002375 -0.000001229 4 8 -0.000001043 -0.000001333 -0.000000651 5 7 0.000004896 -0.000001123 0.000000050 6 7 0.000004642 -0.000003709 -0.000000881 7 7 0.000007233 -0.000002983 -0.000000298 8 7 -0.000001482 0.000001280 0.000000310 9 7 -0.000003674 -0.000007390 -0.000003346 10 6 0.000006185 -0.000004894 -0.000000952 11 6 0.000006295 -0.000000888 0.000000411 12 6 0.000003079 0.000000568 0.000000621 13 6 0.000000230 0.000000679 0.000000363 14 6 -0.000001143 0.000003154 0.000001081 15 6 -0.000004008 0.000003388 0.000000817 16 6 -0.000000795 0.000003104 0.000001183 17 6 -0.000000308 0.000004001 0.000001501 18 6 -0.000001014 0.000001708 0.000000417 19 6 -0.000003101 -0.000005954 -0.000002553 20 6 -0.000001607 -0.000000268 -0.000000274 21 6 -0.000000908 -0.000000028 -0.000000167 22 6 -0.000001442 -0.000001869 -0.000000878 23 6 -0.000002658 -0.000003963 -0.000001927 24 6 -0.000003423 -0.000004178 -0.000002075 25 6 -0.000002919 -0.000002337 -0.000001258 26 6 0.000000261 0.000000795 0.000000364 27 6 -0.000001197 -0.000000866 -0.000000547 28 6 -0.000001308 -0.000000768 -0.000000401 29 6 -0.000000036 0.000001024 0.000000382 30 6 0.000001377 0.000002769 0.000001142 31 6 0.000001301 0.000002713 0.000001216 32 1 0.000006584 -0.000006646 -0.000001770 33 1 0.000006846 0.000000888 0.000001202 34 1 -0.000001331 -0.000001169 -0.000000614 35 1 -0.000000125 0.000004755 0.000001797 36 1 0.000000099 0.000004813 0.000001887 37 1 0.000000151 0.000001526 0.000000617 38 1 -0.000000799 -0.000001729 -0.000000726 39 1 -0.000004411 -0.000005806 -0.000002774 40 1 -0.000003494 -0.000002504 -0.000001381 41 1 -0.000002306 -0.000002228 -0.000001151 42 1 -0.000000176 0.000001068 0.000000385 43 1 0.000002419 0.000004147 0.000001905 44 1 0.000004019 0.000002342 0.000001389 45 1 0.000003119 0.000000060 0.000000431 46 1 -0.000005021 0.000001763 0.000000061 47 1 -0.000004970 0.000005022 0.000001320 48 1 -0.000004211 0.000003496 0.000000806 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007390 RMS 0.000002781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000161 RMS 0.000000036 Search for a local minimum. Step number 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= -4.55D-11 DEPred=-5.81D-11 R= 7.83D-01 Trust test= 7.83D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 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 --- 0.00156 0.00236 0.00313 0.00355 0.00692 Eigenvalues --- 0.00843 0.01144 0.01360 0.01688 0.01774 Eigenvalues --- 0.01828 0.01897 0.01959 0.02112 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02241 Eigenvalues --- 0.02253 0.02257 0.02273 0.02282 0.02289 Eigenvalues --- 0.02300 0.02312 0.02317 0.02327 0.02559 Eigenvalues --- 0.02590 0.02672 0.03178 0.03869 0.04731 Eigenvalues --- 0.04838 0.04974 0.05386 0.05457 0.05595 Eigenvalues --- 0.05697 0.05965 0.05987 0.06551 0.07029 Eigenvalues --- 0.07573 0.08334 0.08504 0.09613 0.12761 Eigenvalues --- 0.14911 0.15576 0.15848 0.15901 0.15990 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16016 Eigenvalues --- 0.16027 0.16083 0.16172 0.16496 0.17126 Eigenvalues --- 0.19214 0.19507 0.20845 0.22054 0.22269 Eigenvalues --- 0.22857 0.22906 0.23130 0.23653 0.24043 Eigenvalues --- 0.24282 0.24671 0.24949 0.25005 0.25082 Eigenvalues --- 0.25259 0.25684 0.25862 0.26499 0.26566 Eigenvalues --- 0.29568 0.30034 0.30571 0.31360 0.32577 Eigenvalues --- 0.33712 0.34145 0.34858 0.34957 0.34999 Eigenvalues --- 0.35073 0.35136 0.35375 0.35850 0.35951 Eigenvalues --- 0.35989 0.36005 0.36043 0.36079 0.36186 Eigenvalues --- 0.36412 0.36495 0.36628 0.37253 0.38507 Eigenvalues --- 0.39221 0.40304 0.41500 0.42373 0.42923 Eigenvalues --- 0.43267 0.43876 0.46120 0.46280 0.46910 Eigenvalues --- 0.47166 0.47358 0.47639 0.48021 0.48329 Eigenvalues --- 0.48838 0.49507 0.50672 0.52198 0.52853 Eigenvalues --- 0.53548 0.53824 0.54571 0.55803 0.60209 Eigenvalues --- 0.63687 0.67416 1.29158 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-2.33862587D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.74249 0.25751 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000906 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 0.00000 0.00000 0.00000 0.00000 3.27146 R2 3.23498 -0.00000 -0.00000 -0.00000 -0.00000 3.23498 R3 2.56207 0.00000 -0.00000 0.00000 0.00000 2.56207 R4 2.53989 -0.00000 0.00000 -0.00000 -0.00000 2.53989 R5 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R6 1.83791 -0.00000 -0.00000 -0.00000 -0.00000 1.83791 R7 2.54863 0.00000 -0.00000 0.00000 0.00000 2.54863 R8 2.53712 -0.00000 -0.00000 0.00000 0.00000 2.53712 R9 2.72579 0.00000 0.00000 0.00000 0.00000 2.72579 R10 2.49241 -0.00000 -0.00000 -0.00000 -0.00000 2.49241 R11 2.56234 0.00000 0.00000 -0.00000 0.00000 2.56234 R12 2.49187 -0.00000 0.00000 -0.00000 -0.00000 2.49187 R13 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-3.13370 -0.00000 -0.00000 0.00000 -0.00000 -3.13370 D99 3.14001 0.00000 0.00000 -0.00000 0.00000 3.14001 D100 0.00536 -0.00000 0.00000 0.00000 0.00000 0.00536 D101 3.13376 -0.00000 0.00000 -0.00000 0.00000 3.13376 D102 -0.00917 0.00000 0.00000 -0.00000 0.00000 -0.00917 D103 -0.00150 -0.00000 -0.00000 0.00000 0.00000 -0.00150 D104 3.13876 0.00000 -0.00000 -0.00000 -0.00000 3.13875 D105 0.02865 0.00000 -0.00000 0.00000 -0.00000 0.02865 D106 -3.13394 -0.00000 -0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11940 0.00000 -0.00000 -0.00000 -0.00000 -3.11940 D108 0.00120 -0.00000 0.00000 -0.00000 -0.00000 0.00120 D109 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D110 -0.00129 0.00000 -0.00000 0.00000 0.00000 -0.00129 D111 0.00109 -0.00000 -0.00000 0.00000 0.00000 0.00109 D112 -3.14153 -0.00000 -0.00000 0.00000 0.00000 -3.14153 D113 -3.13827 -0.00000 0.00000 -0.00000 -0.00000 -3.13827 D114 -0.00100 -0.00000 0.00000 -0.00000 0.00000 -0.00100 D115 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D116 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D117 -0.00453 -0.00000 0.00000 0.00000 0.00000 -0.00453 D118 3.13423 -0.00000 0.00000 0.00000 0.00000 3.13423 D119 3.14144 -0.00000 -0.00000 -0.00000 -0.00000 3.14144 D120 -0.00298 -0.00000 -0.00000 0.00000 -0.00000 -0.00298 D121 3.12265 -0.00000 0.00000 -0.00000 0.00000 3.12265 D122 0.00187 0.00000 -0.00000 0.00000 0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 -0.00000 0.00000 -0.01617 D124 -3.13695 0.00000 -0.00000 0.00000 0.00000 -3.13695 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-6.523533D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902569 8.103144 6.706891 2 9 0 -1.698132 11.030776 3.033323 3 9 0 2.321046 9.169917 -0.074340 4 8 0 1.177343 8.315336 4.492183 5 7 0 1.079677 11.286613 4.980817 6 7 0 2.365400 11.070305 5.325860 7 7 0 2.158763 13.024917 4.211949 8 7 0 -0.480472 7.326290 6.511770 9 7 0 3.576957 4.014971 12.028679 10 6 0 2.968350 12.140017 4.844466 11 6 0 0.977434 12.448237 4.315452 12 6 0 0.046918 10.313777 5.240815 13 6 0 0.063492 9.133605 4.239441 14 6 0 -1.258092 8.319204 4.395839 15 6 0 -1.262409 7.089520 3.487062 16 6 0 -1.427848 7.895334 5.824282 17 6 0 -2.170518 7.374856 8.072258 18 6 0 -0.877186 7.027852 7.795470 19 6 0 2.820680 4.525138 11.313137 20 6 0 0.069111 6.385340 8.712504 21 6 0 -0.209300 6.270906 10.078628 22 6 0 0.686417 5.659991 10.934119 23 6 0 1.889787 5.153212 10.432603 24 6 0 2.181290 5.264726 9.070410 25 6 0 1.275649 5.875383 8.223225 26 6 0 0.192689 9.629688 2.811837 27 6 0 1.221291 9.171730 1.994933 28 6 0 1.317606 9.628086 0.693555 29 6 0 0.423883 10.533476 0.153341 30 6 0 -0.604498 11.000363 0.960164 31 6 0 -0.698082 10.542390 2.259017 32 1 0 4.029018 12.289385 4.960840 33 1 0 0.037747 12.824088 3.946428 34 1 0 0.992101 7.854240 5.328241 35 1 0 -2.085125 8.974993 4.125266 36 1 0 -2.727354 7.232208 8.981979 37 1 0 -1.127446 6.672826 10.482552 38 1 0 0.464595 5.578197 11.988078 39 1 0 3.110550 4.872084 8.684009 40 1 0 1.494801 5.956493 7.169167 41 1 0 1.937706 8.464922 2.381622 42 1 0 0.534346 10.864938 -0.868188 43 1 0 -1.329096 11.713543 0.596351 44 1 0 -0.907552 10.831500 5.209367 45 1 0 0.199102 9.920985 6.243255 46 1 0 -0.411941 6.452174 3.721631 47 1 0 -2.177900 6.517991 3.627581 48 1 0 -1.197588 7.387346 2.442089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849412 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647110 4.215477 4.784506 0.000000 5 N 5.382572 3.402118 5.619254 3.012771 0.000000 6 N 6.201837 4.665788 5.724998 3.113896 1.348677 7 N 7.487701 4.499044 5.767117 4.818908 2.185701 8 N 2.551103 5.225468 7.390826 2.793796 4.523499 9 N 9.328389 12.568394 13.214910 9.002781 10.430031 10 C 7.364283 5.127057 5.782313 4.237923 2.077012 11 C 6.297082 3.288115 5.641183 4.141506 1.342585 12 C 3.966831 2.903843 5.893297 2.414969 1.442428 13 C 3.993453 2.856098 4.868940 1.405029 2.493534 14 C 2.844635 3.066384 5.789338 2.437343 3.822680 15 C 3.752979 3.991145 5.463770 2.909516 5.033117 16 C 1.731180 4.206365 7.104401 2.955996 4.301150 17 C 1.711879 6.243378 9.474357 4.990953 5.951690 18 C 2.538391 6.274982 8.760767 4.097610 5.467049 19 C 8.171609 11.458547 12.308462 7.974432 9.425864 20 C 3.975452 7.546942 9.488610 4.771181 6.242533 21 C 4.688219 8.631877 10.857701 6.108260 7.266805 22 C 6.059643 9.846522 11.669523 6.985013 8.200935 23 C 6.749051 10.107831 11.256809 6.767214 8.246020 24 C 6.283984 9.205632 9.944672 5.592342 7.362163 25 C 4.971890 7.896616 8.988682 4.459115 6.311341 26 C 5.204075 2.363748 3.615427 2.349602 2.869952 27 C 6.352215 3.613493 2.343365 2.640378 3.661733 28 C 7.503035 4.066538 1.344051 4.021513 4.603036 29 C 7.740854 3.611725 2.347415 4.930862 4.929687 30 C 6.833730 2.344130 3.602713 4.781159 4.368528 31 C 5.531117 1.355791 4.055043 3.669335 3.335040 32 H 8.283731 6.172493 6.164519 4.913731 3.115215 33 H 6.209100 2.657631 5.893470 4.682453 2.125890 34 H 4.138971 4.753355 5.717078 0.972583 3.451024 35 H 2.844842 2.359734 6.090076 3.348653 4.011424 36 H 2.442387 7.132666 10.547889 6.047982 6.851349 37 H 4.410498 8.649187 11.383125 6.625286 7.511825 38 H 6.753079 10.704935 12.721980 8.011765 9.059031 39 H 7.106782 9.642778 9.787919 5.758878 7.680122 40 H 4.915146 7.283431 7.967256 3.582061 5.776797 41 H 6.501315 4.497515 2.583741 2.248332 3.931154 42 H 8.764800 4.498138 2.587584 5.970553 5.889487 43 H 7.269766 2.557575 4.499266 5.745220 5.020757 44 H 3.696836 2.323767 6.411105 3.345478 2.051449 45 H 3.624896 3.890347 6.706621 2.569303 2.057693 46 H 4.223826 4.805378 5.409690 2.567284 5.213663 47 H 3.538361 4.576959 6.401363 3.903287 5.931510 48 H 4.648426 3.724874 4.678756 3.271751 5.180286 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850054 6.687981 0.000000 9 N 9.806804 12.012147 7.606829 0.000000 10 C 1.318929 1.355934 6.151930 10.862767 0.000000 11 C 2.201379 1.318640 5.760525 11.720554 2.082932 12 C 2.440272 3.587302 3.289156 9.910159 3.467998 13 C 3.198420 4.419641 2.953940 9.960777 4.224070 14 C 4.643618 5.818286 2.463278 10.008215 5.715128 15 C 5.691118 6.889037 3.133105 10.287446 6.726767 16 C 4.971680 6.463438 1.301527 8.865654 6.189018 17 C 6.463250 8.097398 2.300812 7.744389 7.715787 18 C 5.740624 7.617309 1.376348 6.843749 7.044913 19 C 8.882228 11.095551 6.465073 1.159408 9.992592 20 C 6.220225 8.288886 2.455740 5.377792 7.515558 21 C 7.228563 9.254313 3.729590 4.819511 8.481768 22 C 7.971390 10.079559 4.867787 3.501339 9.180514 23 C 7.830518 10.036564 5.070830 2.586426 9.011438 24 C 6.910882 9.155638 4.228671 3.501590 8.108495 25 C 6.047272 8.245367 2.849240 4.820647 7.316208 26 C 3.621652 4.165734 4.410022 11.310548 4.258829 27 C 4.001080 4.543244 5.167539 11.524642 4.470211 28 C 4.963478 4.962369 6.510221 12.848999 5.124921 29 C 5.550912 5.068470 7.178686 13.908862 5.573324 30 C 5.280576 4.723192 6.658417 13.740170 5.399246 31 C 4.366823 4.258926 5.336343 12.503178 4.762320 32 H 2.094521 2.144691 6.882819 10.891493 1.077437 33 H 3.224369 2.146985 6.088950 12.467932 3.140519 34 H 3.497003 5.416929 1.961617 8.143546 4.744206 35 H 5.063490 5.866855 3.314897 10.914437 6.006017 36 H 7.350805 8.954485 3.340548 7.705669 8.581763 37 H 7.624256 9.511504 4.075868 5.620152 8.857412 38 H 8.840897 10.899176 5.825712 3.483120 10.017857 39 H 7.088749 9.347401 4.861809 3.484106 8.221020 40 H 5.505161 7.690813 2.492030 5.632028 6.768423 41 H 3.954678 4.918589 4.919573 10.749648 4.542483 42 H 6.462288 5.754306 8.247162 14.916726 6.339134 43 H 6.035835 5.192053 7.413524 14.629952 6.057755 44 H 3.283720 3.899771 3.763662 10.633857 4.107066 45 H 2.618281 4.195339 2.695620 8.930959 3.814374 46 H 5.622660 7.074595 2.924663 9.531962 6.711087 47 H 6.652014 7.841443 3.442842 10.486274 7.718282 48 H 5.880069 6.795566 4.132831 11.228175 6.761238 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439164 1.547847 0.000000 14 C 4.696057 2.528905 1.560222 0.000000 15 C 5.866769 3.896899 2.549975 1.529057 0.000000 16 C 5.365714 2.892100 2.503824 1.499645 2.477762 17 C 7.054246 4.644497 4.772262 3.903892 4.682959 18 C 6.703038 4.263512 4.238444 3.656525 4.326035 19 C 10.730361 8.836017 8.881285 8.881460 9.192122 20 C 7.544392 5.242685 5.249884 4.912729 5.438204 21 C 8.531234 6.309904 6.508883 6.131034 6.725170 22 C 9.485343 7.381084 7.567876 7.321314 7.829440 23 C 9.563959 7.548659 7.585125 7.508339 7.869318 24 C 8.698375 6.686872 6.541525 6.558262 6.809017 25 C 7.652584 5.486702 5.287331 5.200095 5.508821 26 C 3.289514 2.527678 1.516853 2.516186 3.004279 27 C 4.022409 3.635818 2.525820 3.555064 3.568026 28 C 4.602945 4.770995 3.793498 4.696200 4.572141 29 C 4.614748 5.106150 4.334252 5.072556 5.081153 30 C 3.982060 4.384029 3.832056 4.406774 4.702420 31 C 3.266272 3.081948 2.546910 3.134034 3.707947 32 H 3.123128 4.454047 5.119058 6.635894 7.563717 33 H 1.077244 2.824390 3.702186 4.709050 5.898025 34 H 4.704335 2.636350 1.919525 2.479704 3.009577 35 H 4.634529 2.753616 2.157486 1.089612 2.153875 36 H 7.918894 5.584708 5.822009 4.936899 5.688632 37 H 8.707412 6.489335 6.815438 6.306799 7.009189 38 H 10.311627 8.253831 8.534821 8.253658 8.805334 39 H 9.001810 7.131161 6.870175 7.025388 7.144792 40 H 7.110140 4.980043 4.552579 4.566417 4.737494 41 H 4.530852 3.894654 2.722372 3.780401 3.654376 42 H 5.438133 6.153152 5.413603 6.115846 6.037410 43 H 4.437518 5.042202 4.676269 5.095359 5.453646 44 H 2.639336 1.086296 2.183238 2.663895 4.134570 45 H 3.272496 1.087351 2.157227 2.846413 4.213053 46 H 6.183507 4.174979 2.772046 2.157853 1.088361 47 H 6.752564 4.686185 3.498521 2.163478 1.088354 48 H 5.818318 4.236232 2.805392 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715940 6.598199 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714136 3.015062 2.496367 3.708436 1.398893 22 C 5.964671 4.392390 3.763910 2.446757 2.417182 23 C 6.305755 5.195478 4.257333 1.427018 2.791368 24 C 5.521170 4.938338 3.753446 2.446555 2.417678 25 C 4.140534 3.761286 2.479084 3.709156 1.398279 26 C 3.835225 6.192014 5.722829 10.258404 6.734904 27 C 4.828150 7.187976 6.530394 10.534599 7.363236 28 C 6.071599 8.466954 7.874994 11.877492 8.739433 29 C 6.522905 8.911625 8.507898 12.899062 9.517992 30 C 5.829130 8.135023 7.910537 12.682445 9.047152 31 C 4.500064 6.781969 6.560210 11.426551 7.714736 32 H 7.059080 8.501045 7.732379 10.104220 8.038258 33 H 5.474206 7.182830 7.017733 11.440528 8.010864 34 H 2.470607 4.214451 3.203806 7.088413 3.803001 35 H 2.117625 4.259869 4.326763 9.774130 5.691204 36 H 3.478433 1.076107 2.207416 6.598727 2.934284 37 H 4.825375 2.718522 2.721963 4.570572 2.155799 38 H 6.851484 5.050291 4.634634 2.667511 3.396655 39 H 6.157527 5.876035 4.619403 2.667716 3.397221 40 H 3.756287 4.032603 2.677011 4.580308 2.144386 41 H 4.848020 7.102752 6.268855 9.801709 6.920721 42 H 7.580100 9.971386 9.579907 13.921389 10.586450 43 H 6.474546 8.684549 8.601583 13.555195 9.809010 44 H 3.044651 4.662576 4.599629 9.535508 5.744057 45 H 2.631686 3.929774 3.455139 7.854395 4.314496 46 H 2.745163 4.782456 4.140534 8.473149 5.014448 47 H 2.699101 4.526525 4.395807 9.382166 5.560855 48 H 3.427872 5.713629 5.374996 10.150577 6.475080 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015563 9.053934 8.999724 7.885249 6.674633 27 C 8.706749 9.619118 9.369612 8.139327 7.047019 28 C 10.083734 11.000606 10.733170 9.484543 8.413113 29 C 10.820432 11.834059 11.694415 10.505347 9.356622 30 C 10.279607 11.387089 11.407792 10.316696 9.085836 31 C 8.923609 10.050475 10.126588 9.085130 7.826132 32 H 8.965332 9.529003 9.243454 8.345567 7.704779 33 H 8.978257 10.028603 10.214835 9.380507 8.252751 34 H 5.149416 6.027772 5.844304 4.703571 3.518125 35 H 6.802450 8.064191 8.377854 7.511513 6.139679 36 H 2.909869 4.235157 5.267307 5.289007 4.294265 37 H 1.080595 2.125993 3.378670 3.863240 3.393426 38 H 2.140089 1.080150 2.152043 3.399719 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286570 9.087275 8.705631 7.418927 6.424046 42 H 11.894996 12.899963 12.734555 11.526080 10.397066 43 H 10.990442 12.148137 12.253611 11.212481 9.951785 44 H 6.707926 7.877692 8.206720 7.445641 6.197807 45 H 5.310363 6.355922 6.568158 5.796776 4.630997 46 H 6.362808 7.338523 7.212655 6.061708 4.842003 47 H 6.749255 7.894681 8.044689 7.085026 5.784453 48 H 7.780738 8.868360 8.852771 7.736729 6.467184 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390003 2.373277 2.711019 2.385951 1.380404 32 H 5.139029 5.138065 5.713492 6.260373 6.255914 33 H 3.393448 4.306835 4.736417 4.447866 3.557559 34 H 3.181755 3.591552 4.973208 5.854978 5.614919 35 H 2.709641 3.938198 4.876653 4.949765 4.038842 36 H 7.234999 8.256654 9.528898 9.938487 9.113452 37 H 8.326203 9.154275 10.513625 11.135702 10.472675 38 H 10.034535 10.646549 12.028943 12.830333 12.335222 39 H 8.101303 8.173126 9.470035 10.584982 10.536373 40 H 5.845868 6.097970 7.446176 8.444966 8.270392 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898798 4.197546 5.176108 5.236883 4.263341 45 H 3.443766 4.433339 5.668864 6.124764 5.451778 46 H 3.360045 3.611774 4.716672 5.485283 5.324359 47 H 3.995972 4.611113 5.522659 5.913015 5.448152 48 H 2.664147 3.038905 3.795324 4.214934 3.949904 31 32 33 34 35 31 C 0.000000 32 H 5.718157 0.000000 33 H 2.931714 4.152732 0.000000 34 H 4.416221 5.387797 5.245912 0.000000 35 H 2.804193 7.004721 4.399329 3.488919 0.000000 36 H 7.763598 9.348430 8.016962 5.250816 5.199752 37 H 9.098594 9.414041 9.050780 5.696942 6.828779 38 H 10.984063 10.350228 10.832971 7.057766 8.936616 39 H 9.377557 8.349965 9.753008 4.964097 8.038100 40 H 7.067443 7.169692 7.724824 2.691311 5.585029 41 H 3.358316 5.064826 5.006075 3.154309 4.414027 42 H 3.376734 6.944016 5.221629 6.904316 5.947109 43 H 2.129375 6.934677 3.784783 6.532454 4.530395 44 H 2.971872 5.153341 2.541459 3.533680 2.451238 45 H 4.131009 4.682111 3.705328 2.395315 3.255530 46 H 4.353273 7.438467 6.391717 2.553099 3.054028 47 H 4.500957 8.579767 6.691608 3.837540 2.508617 48 H 3.199581 7.595492 5.774708 3.652753 2.478191 36 37 38 39 40 36 H 0.000000 37 H 2.263699 0.000000 38 H 4.686248 2.449370 0.000000 39 H 6.303975 4.943485 4.291451 0.000000 40 H 4.768682 4.285771 4.942301 2.466037 0.000000 41 H 8.176007 8.844877 10.138404 7.348750 5.423003 42 H 10.993689 12.213708 13.901010 11.567005 9.466487 43 H 9.610216 11.098940 13.062589 11.485915 9.182588 44 H 5.522606 6.719331 8.685096 7.983291 5.777353 45 H 4.826414 5.502900 7.206475 6.318640 4.272393 46 H 5.800073 6.802256 8.358606 6.287274 3.970751 47 H 5.429695 6.936718 8.818384 7.499612 5.132918 48 H 6.718215 8.072454 9.857068 7.990505 5.625084 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657503 6.246348 4.715465 0.000000 45 H 4.478290 7.181648 6.118511 1.767101 0.000000 46 H 3.371591 6.436955 6.187937 4.651611 4.331814 47 H 4.720294 6.816463 6.074750 4.766780 4.906349 48 H 3.315856 5.104035 4.705319 4.427657 4.776918 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389121 0.0704132 0.0657428 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6405079227 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6006560821 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= 0.000001 -0.000004 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2928. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3069 810. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2928. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 2746 2630. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000123 0.000005654 0.000002188 2 9 0.000002893 0.000004269 0.000001995 3 9 -0.000002702 -0.000002399 -0.000001267 4 8 -0.000001071 -0.000001323 -0.000000636 5 7 0.000004663 -0.000001306 0.000000122 6 7 0.000004531 -0.000003672 -0.000000856 7 7 0.000007431 -0.000003074 -0.000000271 8 7 -0.000001462 0.000001249 0.000000297 9 7 -0.000003598 -0.000007453 -0.000003276 10 6 0.000006201 -0.000004624 -0.000001064 11 6 0.000006417 -0.000000960 0.000000450 12 6 0.000003148 0.000000587 0.000000602 13 6 0.000000249 0.000000813 0.000000310 14 6 -0.000001117 0.000003162 0.000001071 15 6 -0.000004025 0.000003365 0.000000797 16 6 -0.000000913 0.000003159 0.000001071 17 6 -0.000000244 0.000004000 0.000001516 18 6 -0.000001116 0.000001694 0.000000544 19 6 -0.000003318 -0.000005795 -0.000002769 20 6 -0.000001631 -0.000000241 -0.000000305 21 6 -0.000000843 -0.000000058 -0.000000101 22 6 -0.000001318 -0.000001908 -0.000000909 23 6 -0.000002663 -0.000003985 -0.000001822 24 6 -0.000003432 -0.000004220 -0.000001970 25 6 -0.000002898 -0.000002361 -0.000001251 26 6 0.000000121 0.000000882 0.000000340 27 6 -0.000001285 -0.000000830 -0.000000446 28 6 -0.000001353 -0.000000704 -0.000000465 29 6 -0.000000067 0.000001037 0.000000398 30 6 0.000001364 0.000002722 0.000001254 31 6 0.000001494 0.000002573 0.000001171 32 1 0.000006545 -0.000006661 -0.000001751 33 1 0.000006805 0.000000888 0.000001173 34 1 -0.000001311 -0.000001184 -0.000000612 35 1 -0.000000110 0.000004728 0.000001815 36 1 0.000000120 0.000004819 0.000001866 37 1 0.000000146 0.000001558 0.000000616 38 1 -0.000000790 -0.000001701 -0.000000780 39 1 -0.000004433 -0.000005819 -0.000002785 40 1 -0.000003501 -0.000002517 -0.000001410 41 1 -0.000002269 -0.000002249 -0.000001139 42 1 -0.000000172 0.000001062 0.000000388 43 1 0.000002414 0.000004148 0.000001890 44 1 0.000004072 0.000002329 0.000001400 45 1 0.000003114 0.000000078 0.000000401 46 1 -0.000005026 0.000001762 0.000000058 47 1 -0.000004970 0.000005018 0.000001319 48 1 -0.000004212 0.000003489 0.000000832 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007453 RMS 0.000002781 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 0.000000020 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= 6.28D-11 DEPred=-6.52D-12 R=-9.62D+00 Trust test=-9.62D+00 RLast= 2.73D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 ITU= 0 0 Eigenvalues --- 0.00202 0.00230 0.00289 0.00351 0.00689 Eigenvalues --- 0.00844 0.01138 0.01356 0.01687 0.01768 Eigenvalues --- 0.01826 0.01893 0.01959 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02241 Eigenvalues --- 0.02253 0.02257 0.02273 0.02282 0.02287 Eigenvalues --- 0.02300 0.02312 0.02318 0.02328 0.02546 Eigenvalues --- 0.02591 0.02670 0.03178 0.03831 0.04727 Eigenvalues --- 0.04834 0.04973 0.05387 0.05452 0.05595 Eigenvalues --- 0.05697 0.05954 0.05984 0.06543 0.06953 Eigenvalues --- 0.07556 0.08277 0.08469 0.09615 0.12751 Eigenvalues --- 0.14876 0.15531 0.15810 0.15900 0.15987 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16011 Eigenvalues --- 0.16028 0.16081 0.16172 0.16465 0.17120 Eigenvalues --- 0.19208 0.19499 0.20934 0.22054 0.22274 Eigenvalues --- 0.22823 0.22888 0.23130 0.23640 0.24056 Eigenvalues --- 0.24314 0.24669 0.24950 0.25001 0.25082 Eigenvalues --- 0.25277 0.25691 0.25842 0.26463 0.26550 Eigenvalues --- 0.29495 0.30038 0.30549 0.31330 0.32559 Eigenvalues --- 0.33695 0.34167 0.34845 0.34947 0.34996 Eigenvalues --- 0.35061 0.35126 0.35371 0.35847 0.35950 Eigenvalues --- 0.35989 0.36005 0.36043 0.36073 0.36184 Eigenvalues --- 0.36411 0.36496 0.36629 0.37258 0.38525 Eigenvalues --- 0.39233 0.40325 0.41484 0.42383 0.42927 Eigenvalues --- 0.43237 0.43860 0.46115 0.46281 0.46903 Eigenvalues --- 0.47054 0.47344 0.47632 0.48021 0.48329 Eigenvalues --- 0.48840 0.49482 0.50663 0.52203 0.52817 Eigenvalues --- 0.53507 0.53795 0.54581 0.55822 0.60184 Eigenvalues --- 0.63634 0.67527 1.29081 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-6.63758384D-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= 2.02149681D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001876 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 -0.00000 0.00000 -0.00000 -0.00000 3.27146 R2 3.23498 0.00000 0.00000 0.00000 0.00000 3.23498 R3 2.56207 -0.00000 0.00000 0.00000 0.00000 2.56207 R4 2.53989 0.00000 0.00000 -0.00000 -0.00000 2.53989 R5 2.65512 0.00000 0.00000 -0.00000 -0.00000 2.65512 R6 1.83791 0.00000 0.00000 0.00000 0.00000 1.83791 R7 2.54863 -0.00000 0.00000 -0.00000 -0.00000 2.54863 R8 2.53712 -0.00000 0.00000 0.00000 0.00000 2.53712 R9 2.72579 -0.00000 0.00000 -0.00000 -0.00000 2.72579 R10 2.49241 0.00000 0.00000 -0.00000 -0.00000 2.49241 R11 2.56234 -0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49187 0.00000 0.00000 -0.00000 -0.00000 2.49187 R13 2.45953 0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60092 0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19096 0.00000 0.00000 0.00000 0.00000 2.19096 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92501 0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05480 -0.00000 0.00000 -0.00000 -0.00000 2.05480 R21 2.94839 0.00000 0.00000 0.00000 0.00000 2.94839 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 -0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05907 -0.00000 0.00000 -0.00000 -0.00000 2.05907 R26 2.05670 -0.00000 0.00000 -0.00000 -0.00000 2.05670 R27 2.05669 0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58397 -0.00000 0.00000 -0.00000 -0.00000 2.58397 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69667 -0.00000 0.00000 -0.00000 -0.00000 2.69667 R33 2.64352 0.00000 0.00000 -0.00000 -0.00000 2.64352 R34 2.64236 0.00000 0.00000 0.00000 0.00000 2.64236 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64087 -0.00000 0.00000 -0.00000 -0.00000 2.64087 R40 2.61221 -0.00000 0.00000 -0.00000 -0.00000 2.61221 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62874 -0.00000 0.00000 0.00000 0.00000 2.62874 R44 2.62672 -0.00000 0.00000 -0.00000 -0.00000 2.62672 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85433 0.00000 0.00000 0.00000 0.00000 1.85433 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12737 0.00000 0.00000 -0.00000 -0.00000 2.12737 A5 2.23743 0.00000 0.00000 0.00000 0.00000 2.23743 A6 1.78478 0.00000 0.00000 0.00000 0.00000 1.78478 A7 1.78531 -0.00000 0.00000 -0.00000 -0.00000 1.78531 A8 1.95806 0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01154 -0.00000 0.00000 -0.00000 -0.00000 2.01154 A10 2.12122 0.00000 0.00000 0.00000 0.00000 2.12122 A11 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13894 -0.00000 0.00000 -0.00000 -0.00000 2.13894 A14 2.21680 -0.00000 0.00000 0.00000 0.00000 2.21680 A15 1.97138 0.00000 0.00000 0.00000 0.00000 1.97138 A16 1.87805 -0.00000 0.00000 0.00000 0.00000 1.87805 A17 1.88557 -0.00000 0.00000 -0.00000 -0.00000 1.88557 A18 1.93271 -0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89845 0.00000 0.00000 0.00000 0.00000 1.89846 A21 1.91363 0.00000 0.00000 -0.00000 -0.00000 1.91363 A22 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A23 1.86737 -0.00000 0.00000 0.00000 0.00000 1.86737 A24 1.90082 -0.00000 0.00000 -0.00000 -0.00000 1.90082 A25 1.93953 0.00000 0.00000 0.00000 0.00000 1.93953 A26 1.91474 0.00000 0.00000 -0.00000 -0.00000 1.91474 A27 1.94185 0.00000 0.00000 0.00000 0.00000 1.94185 A28 1.91654 -0.00000 0.00000 -0.00000 -0.00000 1.91654 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.91611 -0.00000 0.00000 0.00000 0.00000 1.91611 A31 1.91165 -0.00000 0.00000 0.00000 0.00000 1.91165 A32 1.89729 0.00000 0.00000 0.00000 0.00000 1.89729 A33 1.91840 0.00000 0.00000 0.00000 0.00000 1.91840 A34 1.92619 0.00000 0.00000 -0.00000 -0.00000 1.92619 A35 1.92875 -0.00000 0.00000 0.00000 0.00000 1.92875 A36 1.89860 -0.00000 0.00000 -0.00000 -0.00000 1.89860 A37 1.89715 -0.00000 0.00000 -0.00000 -0.00000 1.89715 A38 1.89412 -0.00000 0.00000 0.00000 0.00000 1.89412 A39 1.98586 -0.00000 0.00000 -0.00000 -0.00000 1.98586 A40 2.15092 0.00000 0.00000 0.00000 0.00000 2.15092 A41 2.14637 -0.00000 0.00000 -0.00000 -0.00000 2.14637 A42 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A43 2.10526 0.00000 0.00000 0.00000 0.00000 2.10526 A44 2.24839 0.00000 0.00000 -0.00000 -0.00000 2.24838 A45 1.98930 -0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08563 -0.00000 0.00000 -0.00000 -0.00000 2.08563 A47 2.20822 0.00000 0.00000 0.00000 0.00000 2.20822 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.09200 -0.00000 0.00000 -0.00000 -0.00000 2.09200 A50 2.07558 -0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 -0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09869 -0.00000 0.00000 -0.00000 -0.00000 2.09869 A53 2.07607 0.00000 0.00000 0.00000 0.00000 2.07607 A54 2.08995 0.00000 0.00000 -0.00000 -0.00000 2.08995 A55 2.09985 -0.00000 0.00000 0.00000 0.00000 2.09985 A56 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09498 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.12063 A78 2.07782 0.00000 0.00000 0.00000 0.00000 2.07782 A79 2.12174 -0.00000 0.00000 0.00000 0.00000 2.12174 A80 2.08362 0.00000 0.00000 -0.00000 -0.00000 2.08362 A81 2.07383 -0.00000 0.00000 0.00000 0.00000 2.07383 A82 2.05767 -0.00000 0.00000 -0.00000 -0.00000 2.05767 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 A85 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D1 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D2 3.13292 0.00000 0.00000 0.00000 0.00000 3.13292 D3 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D4 -3.12095 -0.00000 0.00000 0.00000 0.00000 -3.12095 D5 1.24345 -0.00000 0.00000 0.00000 0.00000 1.24345 D6 -0.85139 0.00000 0.00000 0.00001 0.00001 -0.85139 D7 -2.93463 -0.00000 0.00000 0.00000 0.00000 -2.93463 D8 0.00645 0.00000 0.00000 0.00000 0.00000 0.00645 D9 3.07608 0.00000 0.00000 0.00000 0.00000 3.07608 D10 -0.00818 0.00000 0.00000 0.00000 0.00000 -0.00818 D11 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0.00000 0.00000 3.14144 D120 -0.00298 0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12265 -0.00000 0.00000 -0.00000 -0.00000 3.12265 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13695 -0.00000 0.00000 0.00000 0.00000 -3.13695 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-3.865996D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902562 8.103159 6.706896 2 9 0 -1.698140 11.030768 3.033313 3 9 0 2.321057 9.169921 -0.074333 4 8 0 1.177345 8.315347 4.492190 5 7 0 1.079666 11.286621 4.980821 6 7 0 2.365385 11.070320 5.325884 7 7 0 2.158758 13.024921 4.211952 8 7 0 -0.480472 7.326287 6.511768 9 7 0 3.576954 4.014948 12.028666 10 6 0 2.968339 12.140029 4.844489 11 6 0 0.977429 12.448238 4.315443 12 6 0 0.046907 10.313784 5.240813 13 6 0 0.063490 9.133609 4.239442 14 6 0 -1.258090 8.319202 4.395838 15 6 0 -1.262399 7.089515 3.487064 16 6 0 -1.427847 7.895335 5.824282 17 6 0 -2.170510 7.374872 8.072264 18 6 0 -0.877183 7.027857 7.795471 19 6 0 2.820678 4.525121 11.313126 20 6 0 0.069114 6.385340 8.712503 21 6 0 -0.209285 6.270929 10.078631 22 6 0 0.686432 5.660008 10.934120 23 6 0 1.889786 5.153202 10.432595 24 6 0 2.181276 5.264694 9.070398 25 6 0 1.275637 5.875356 8.223216 26 6 0 0.192689 9.629689 2.811837 27 6 0 1.221295 9.171734 1.994938 28 6 0 1.317612 9.628087 0.693558 29 6 0 0.423886 10.533470 0.153338 30 6 0 -0.604500 11.000353 0.960157 31 6 0 -0.698086 10.542384 2.259012 32 1 0 4.029004 12.289402 4.960878 33 1 0 0.037746 12.824082 3.946402 34 1 0 0.992102 7.854248 5.328246 35 1 0 -2.085126 8.974987 4.125261 36 1 0 -2.727344 7.232230 8.981987 37 1 0 -1.127418 6.672871 10.482561 38 1 0 0.464620 5.578232 11.988082 39 1 0 3.110525 4.872029 8.683991 40 1 0 1.494778 5.956450 7.169154 41 1 0 1.937714 8.464932 2.381630 42 1 0 0.534350 10.864930 -0.868191 43 1 0 -1.329101 11.713529 0.596340 44 1 0 -0.907564 10.831504 5.209357 45 1 0 0.199086 9.920994 6.243255 46 1 0 -0.411928 6.452174 3.721638 47 1 0 -2.177888 6.517983 3.627582 48 1 0 -1.197576 7.387339 2.442090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849406 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647105 4.215477 4.784506 0.000000 5 N 5.382555 3.402125 5.619257 3.012767 0.000000 6 N 6.201814 4.665800 5.725017 3.113898 1.348677 7 N 7.487686 4.499056 5.767114 4.818899 2.185701 8 N 2.551103 5.225471 7.390824 2.793796 4.523502 9 N 9.328388 12.568402 13.214901 9.002779 10.430043 10 C 7.364262 5.127070 5.782329 4.237920 2.077012 11 C 6.297069 3.288123 5.641173 4.141496 1.342585 12 C 3.966816 2.903844 5.893297 2.414969 1.442428 13 C 3.993447 2.856099 4.868940 1.405029 2.493534 14 C 2.844636 3.066384 5.789338 2.437343 3.822680 15 C 3.752989 3.991144 5.463771 2.909517 5.033117 16 C 1.731180 4.206366 7.104401 2.955995 4.301147 17 C 1.711879 6.243376 9.474355 4.990948 5.951676 18 C 2.538391 6.274983 8.760764 4.097607 5.467045 19 C 8.171609 11.458554 12.308453 7.974430 9.425874 20 C 3.975452 7.546946 9.488605 4.771179 6.242533 21 C 4.688220 8.631875 10.857691 6.108250 7.266790 22 C 6.059644 9.846522 11.669512 6.985004 8.200925 23 C 6.749051 10.107838 11.256801 6.767212 8.246028 24 C 6.283983 9.205644 9.944669 5.592348 7.362187 25 C 4.971889 7.896627 8.988680 4.459123 6.311364 26 C 5.204071 2.363748 3.615427 2.349602 2.869955 27 C 6.352212 3.613493 2.343365 2.640378 3.661735 28 C 7.503033 4.066538 1.344051 4.021513 4.603040 29 C 7.740852 3.611724 2.347415 4.930862 4.929693 30 C 6.833727 2.344130 3.602713 4.781159 4.368535 31 C 5.531113 1.355791 4.055043 3.669335 3.335047 32 H 8.283708 6.172508 6.164543 4.913730 3.115215 33 H 6.209094 2.657632 5.893446 4.682441 2.125889 34 H 4.138966 4.753356 5.717077 0.972583 3.451022 35 H 2.844841 2.359734 6.090077 3.348653 4.011426 36 H 2.442388 7.132662 10.547887 6.047976 6.851331 37 H 4.410499 8.649178 11.383112 6.625270 7.511794 38 H 6.753081 10.704932 12.721967 8.011752 9.059012 39 H 7.106780 9.642795 9.787920 5.758891 7.680159 40 H 4.915144 7.283448 7.967260 3.582080 5.776837 41 H 6.501313 4.497515 2.583741 2.248332 3.931153 42 H 8.764798 4.498138 2.587584 5.970553 5.889493 43 H 7.269762 2.557575 4.499266 5.745220 5.020765 44 H 3.696823 2.323766 6.411102 3.345478 2.051449 45 H 3.624873 3.890346 6.706623 2.569304 2.057693 46 H 4.223834 4.805378 5.409690 2.567285 5.213662 47 H 3.538377 4.576958 6.401363 3.903288 5.931511 48 H 4.648435 3.724873 4.678756 3.271751 5.180287 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850052 6.687983 0.000000 9 N 9.806807 12.012157 7.606828 0.000000 10 C 1.318929 1.355934 6.151929 10.862769 0.000000 11 C 2.201379 1.318640 5.760530 11.720568 2.082932 12 C 2.440272 3.587302 3.289163 9.910172 3.467998 13 C 3.198425 4.419639 2.953942 9.960780 4.224073 14 C 4.643620 5.818287 2.463277 10.008213 5.715130 15 C 5.691123 6.889036 3.133098 10.287432 6.726770 16 C 4.971674 6.463436 1.301527 8.865653 6.189013 17 C 6.463226 8.097384 2.300812 7.744388 7.715765 18 C 5.740611 7.617304 1.376347 6.843749 7.044901 19 C 8.882229 11.095558 6.465072 1.159408 9.992592 20 C 6.220216 8.288885 2.455740 5.377791 7.515550 21 C 7.228533 9.254294 3.729589 4.819511 8.481738 22 C 7.971365 10.079545 4.867786 3.501338 9.180489 23 C 7.830516 10.036569 5.070829 2.586426 9.011436 24 C 6.910903 9.155662 4.228670 3.501590 8.108515 25 C 6.047292 8.245388 2.849240 4.820646 7.316227 26 C 3.621665 4.165735 4.410022 11.310548 4.258840 27 C 4.001097 4.543241 5.167538 11.524638 4.470222 28 C 4.963497 4.962369 6.510220 12.848993 5.124937 29 C 5.550933 5.068477 7.178685 13.908860 5.573345 30 C 5.280595 4.723202 6.658418 13.740172 5.399266 31 C 4.366838 4.258935 5.336345 12.503181 4.762335 32 H 2.094521 2.144691 6.882815 10.891491 1.077437 33 H 3.224369 2.146985 6.088957 12.467952 3.140519 34 H 3.497003 5.416924 1.961617 8.143545 4.744203 35 H 5.063493 5.866859 3.314897 10.914437 6.006021 36 H 7.350776 8.954468 3.340548 7.705669 8.581736 37 H 7.624208 9.511468 4.075866 5.620152 8.857364 38 H 8.840861 10.899151 5.825711 3.483120 10.017820 39 H 7.088789 9.347441 4.861810 3.484106 8.221060 40 H 5.505204 7.690852 2.492031 5.632029 6.768464 41 H 3.954691 4.918581 4.919571 10.749640 4.542489 42 H 6.462309 5.754313 8.247161 14.916723 6.339156 43 H 6.035854 5.192067 7.413525 14.629956 6.057777 44 H 3.283719 3.899773 3.763673 10.633876 4.107066 45 H 2.618277 4.195339 2.695626 8.930977 3.814371 46 H 5.622664 7.074591 2.924654 9.531945 6.711088 47 H 6.652017 7.841443 3.442835 10.486258 7.718285 48 H 5.880077 6.795566 4.132825 11.228161 6.761245 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439160 1.547846 0.000000 14 C 4.696057 2.528904 1.560222 0.000000 15 C 5.866766 3.896899 2.549975 1.529057 0.000000 16 C 5.365713 2.892098 2.503823 1.499645 2.477762 17 C 7.054238 4.644487 4.772257 3.903893 4.682964 18 C 6.703037 4.263512 4.238443 3.656524 4.326033 19 C 10.730374 8.836029 8.881287 8.881457 9.192110 20 C 7.544395 5.242690 5.249885 4.912727 5.438198 21 C 8.531223 6.309897 6.508876 6.131032 6.725168 22 C 9.485337 7.381081 7.567871 7.321312 7.829436 23 C 9.563969 7.548670 7.585127 7.508337 7.869307 24 C 8.698400 6.686895 6.541534 6.558260 6.809001 25 C 7.652607 5.486725 5.287340 5.200094 5.508806 26 C 3.289508 2.527679 1.516853 2.516186 3.004279 27 C 4.022399 3.635818 2.525820 3.555065 3.568026 28 C 4.602937 4.770995 3.793498 4.696200 4.572142 29 C 4.614744 5.106150 4.334252 5.072556 5.081152 30 C 3.982061 4.384030 3.832056 4.406774 4.702419 31 C 3.266273 3.081949 2.546910 3.134034 3.707946 32 H 3.123128 4.454047 5.119062 6.635897 7.563722 33 H 1.077244 2.824390 3.702178 4.709047 5.898018 34 H 4.704331 2.636352 1.919526 2.479703 3.009574 35 H 4.634532 2.753615 2.157487 1.089612 2.153875 36 H 7.918883 5.584696 5.822004 4.936900 5.688639 37 H 8.707387 6.489315 6.815426 6.306796 7.009193 38 H 10.311612 8.253822 8.534813 8.253655 8.805332 39 H 9.001847 7.131194 6.870190 7.025387 7.144772 40 H 7.110178 4.980079 4.552597 4.566417 4.737472 41 H 4.530840 3.894654 2.722372 3.780401 3.654378 42 H 5.438129 6.153153 5.413603 6.115846 6.037409 43 H 4.437522 5.042203 4.676269 5.095359 5.453645 44 H 2.639339 1.086296 2.183238 2.663897 4.134571 45 H 3.272498 1.087351 2.157227 2.846410 4.213051 46 H 6.183502 4.174979 2.772046 2.157853 1.088361 47 H 6.752563 4.686185 3.498521 2.163478 1.088354 48 H 5.818315 4.236232 2.805391 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715939 6.598199 5.684343 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714135 3.015063 2.496367 3.708436 1.398893 22 C 5.964671 4.392391 3.763910 2.446757 2.417182 23 C 6.305754 5.195478 4.257332 1.427018 2.791367 24 C 5.521169 4.938337 3.753446 2.446555 2.417678 25 C 4.140534 3.761285 2.479084 3.709155 1.398279 26 C 3.835224 6.192011 5.722828 10.258404 6.734904 27 C 4.828150 7.187973 6.530391 10.534594 7.363233 28 C 6.071598 8.466952 7.874991 11.877487 8.739430 29 C 6.522904 8.911623 8.507896 12.899060 9.517991 30 C 5.829130 8.135021 7.910537 12.682446 9.047152 31 C 4.500064 6.781966 6.560210 11.426554 7.714737 32 H 7.059074 8.501018 7.732363 10.104216 8.038244 33 H 5.474207 7.182828 7.017738 11.440546 8.010874 34 H 2.470605 4.214445 3.203802 7.088411 3.802998 35 H 2.117625 4.259869 4.326763 9.774130 5.691204 36 H 3.478433 1.076107 2.207416 6.598727 2.934284 37 H 4.825374 2.718525 2.721963 4.570572 2.155799 38 H 6.851483 5.050293 4.634634 2.667511 3.396655 39 H 6.157527 5.876033 4.619402 2.667716 3.397220 40 H 3.756286 4.032600 2.677010 4.580308 2.144386 41 H 4.848020 7.102749 6.268851 9.801702 6.920716 42 H 7.580100 9.971385 9.579906 13.921385 10.586447 43 H 6.474546 8.684547 8.601583 13.555198 9.809011 44 H 3.044654 4.662572 4.599634 9.535526 5.744067 45 H 2.631681 3.929758 3.455136 7.854412 4.314502 46 H 2.745163 4.782460 4.140530 8.473133 5.014440 47 H 2.699102 4.526534 4.395806 9.382151 5.560848 48 H 3.427872 5.713634 5.374994 10.150563 6.475074 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782773 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015557 9.053929 8.999724 7.885255 6.674640 27 C 8.706740 9.619110 9.369608 8.139328 7.047022 28 C 10.083725 11.000597 10.733165 9.484543 8.413115 29 C 10.820425 11.834053 11.694412 10.505350 9.356625 30 C 10.279602 11.387085 11.407793 10.316702 9.085842 31 C 8.923604 10.050472 10.126591 9.085138 7.826140 32 H 8.965295 9.528970 9.243447 8.345585 7.704796 33 H 8.978256 10.028606 10.214850 9.380533 8.252775 34 H 5.149407 6.027764 5.844303 4.703577 3.518133 35 H 6.802450 8.064190 8.377854 7.511514 6.139680 36 H 2.909871 4.235159 5.267306 5.289005 4.294263 37 H 1.080595 2.125994 3.378671 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399719 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286560 9.087264 8.705624 7.418926 6.424046 42 H 11.894989 12.899957 12.734553 11.526082 10.397069 43 H 10.990438 12.148135 12.253614 11.212488 9.951792 44 H 6.707926 7.877696 8.206735 7.445667 6.197831 45 H 5.310353 6.355920 6.568172 5.796805 4.631025 46 H 6.362804 7.338516 7.212640 6.061688 4.841983 47 H 6.749257 7.894678 8.044676 7.085005 5.784432 48 H 7.780736 8.868355 8.852759 7.736713 6.467170 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390002 2.373276 2.711019 2.385951 1.380404 32 H 5.139043 5.138082 5.713516 6.260400 6.255939 33 H 3.393433 4.306814 4.736395 4.447846 3.557544 34 H 3.181755 3.591551 4.973207 5.854978 5.614919 35 H 2.709641 3.938199 4.876654 4.949766 4.038842 36 H 7.234995 8.256651 9.528896 9.938484 9.113450 37 H 8.326191 9.154262 10.513613 11.135691 10.472665 38 H 10.034527 10.646537 12.028931 12.830324 12.335215 39 H 8.101314 8.173132 9.470039 10.584989 10.536384 40 H 5.845882 6.097980 7.446184 8.444975 8.270403 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898796 4.197544 5.176105 5.236880 4.263339 45 H 3.443767 4.433340 5.668865 6.124765 5.451778 46 H 3.360045 3.611775 4.716673 5.485283 5.324359 47 H 3.995972 4.611114 5.522659 5.913014 5.448151 48 H 2.664147 3.038906 3.795324 4.214933 3.949903 31 32 33 34 35 31 C 0.000000 32 H 5.718176 0.000000 33 H 2.931703 4.152732 0.000000 34 H 4.416221 5.387795 5.245906 0.000000 35 H 2.804194 7.004726 4.399330 3.488919 0.000000 36 H 7.763595 9.348398 8.016960 5.250810 5.199753 37 H 9.098583 9.413984 9.050766 5.696927 6.828777 38 H 10.984057 10.350181 10.832967 7.057755 8.936616 39 H 9.377569 8.350006 9.753044 4.964109 8.038101 40 H 7.067456 7.169733 7.724858 2.691331 5.585030 41 H 3.358316 5.064838 5.006054 3.154308 4.414028 42 H 3.376734 6.944046 5.221609 6.904316 5.947109 43 H 2.129375 6.934703 3.784774 6.532455 4.530394 44 H 2.971870 5.153340 2.541463 3.533683 2.451239 45 H 4.131010 4.682107 3.705332 2.395319 3.255526 46 H 4.353272 7.438470 6.391708 2.553096 3.054028 47 H 4.500956 8.579771 6.691604 3.837538 2.508617 48 H 3.199580 7.595502 5.774698 3.652750 2.478192 36 37 38 39 40 36 H 0.000000 37 H 2.263706 0.000000 38 H 4.686251 2.449371 0.000000 39 H 6.303972 4.943486 4.291451 0.000000 40 H 4.768678 4.285771 4.942301 2.466037 0.000000 41 H 8.176003 8.844862 10.138390 7.348754 5.423012 42 H 10.993688 12.213697 13.901000 11.567010 9.466494 43 H 9.610213 11.098931 13.062584 11.485926 9.182600 44 H 5.522599 6.719318 8.685095 7.983324 5.777387 45 H 4.826395 5.502874 7.206464 6.318680 4.272437 46 H 5.800079 6.802258 8.358601 6.287248 3.970723 47 H 5.429706 6.936729 8.818387 7.499584 5.132887 48 H 6.718221 8.072456 9.857065 7.990485 5.625064 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517424 0.000000 44 H 4.657501 6.246345 4.715463 0.000000 45 H 4.478291 7.181649 6.118512 1.767101 0.000000 46 H 3.371592 6.436955 6.187936 4.651612 4.331813 47 H 4.720295 6.816462 6.074748 4.766781 4.906346 48 H 3.315856 5.104034 4.705317 4.427657 4.776916 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389121 0.0704131 0.0657429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6405095979 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6006577590 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1665. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2384 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1665. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 2977 2429. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 A.U. after 3 cycles NFock= 3 Conv=0.54D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000039 0.000005653 0.000002179 2 9 0.000002872 0.000004279 0.000002011 3 9 -0.000002750 -0.000002384 -0.000001227 4 8 -0.000001010 -0.000001315 -0.000000695 5 7 0.000004902 -0.000001208 0.000000092 6 7 0.000004668 -0.000003705 -0.000000878 7 7 0.000007341 -0.000003003 -0.000000266 8 7 -0.000001487 0.000001270 0.000000354 9 7 -0.000003596 -0.000007444 -0.000003269 10 6 0.000006119 -0.000004826 -0.000001002 11 6 0.000006287 -0.000000867 0.000000402 12 6 0.000003065 0.000000554 0.000000624 13 6 0.000000229 0.000000673 0.000000402 14 6 -0.000001119 0.000003174 0.000001066 15 6 -0.000004019 0.000003367 0.000000801 16 6 -0.000000802 0.000003123 0.000001191 17 6 -0.000000277 0.000003984 0.000001500 18 6 -0.000001025 0.000001724 0.000000406 19 6 -0.000003341 -0.000005785 -0.000002790 20 6 -0.000001615 -0.000000259 -0.000000315 21 6 -0.000000900 -0.000000048 -0.000000104 22 6 -0.000001325 -0.000001930 -0.000000902 23 6 -0.000002581 -0.000004022 -0.000001832 24 6 -0.000003426 -0.000004192 -0.000001950 25 6 -0.000002884 -0.000002345 -0.000001259 26 6 0.000000226 0.000000805 0.000000406 27 6 -0.000001166 -0.000000876 -0.000000581 28 6 -0.000001358 -0.000000713 -0.000000430 29 6 -0.000000017 0.000000994 0.000000405 30 6 0.000001403 0.000002757 0.000001126 31 6 0.000001304 0.000002736 0.000001189 32 1 0.000006557 -0.000006661 -0.000001771 33 1 0.000006808 0.000000902 0.000001188 34 1 -0.000001352 -0.000001189 -0.000000586 35 1 -0.000000128 0.000004763 0.000001793 36 1 0.000000095 0.000004826 0.000001876 37 1 0.000000136 0.000001518 0.000000611 38 1 -0.000000818 -0.000001720 -0.000000762 39 1 -0.000004433 -0.000005786 -0.000002786 40 1 -0.000003494 -0.000002499 -0.000001386 41 1 -0.000002300 -0.000002243 -0.000001144 42 1 -0.000000183 0.000001065 0.000000402 43 1 0.000002419 0.000004147 0.000001906 44 1 0.000004032 0.000002342 0.000001385 45 1 0.000003110 0.000000076 0.000000424 46 1 -0.000005017 0.000001764 0.000000065 47 1 -0.000004969 0.000005023 0.000001321 48 1 -0.000004218 0.000003500 0.000000809 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007444 RMS 0.000002781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000172 RMS 0.000000042 Search for a local minimum. Step number 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= -3.87D-11 DEPred=-3.87D-12 R= 1.00D+01 Trust test= 1.00D+01 RLast= 5.58D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 ITU= -1 0 0 Eigenvalues --- 0.00152 0.00235 0.00315 0.00368 0.00692 Eigenvalues --- 0.00846 0.01144 0.01363 0.01687 0.01773 Eigenvalues --- 0.01828 0.01897 0.01959 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02242 Eigenvalues --- 0.02253 0.02257 0.02273 0.02282 0.02289 Eigenvalues --- 0.02300 0.02312 0.02318 0.02327 0.02557 Eigenvalues --- 0.02591 0.02670 0.03177 0.03854 0.04730 Eigenvalues --- 0.04839 0.04975 0.05389 0.05458 0.05594 Eigenvalues --- 0.05697 0.05967 0.05990 0.06552 0.07003 Eigenvalues --- 0.07571 0.08312 0.08490 0.09613 0.12760 Eigenvalues --- 0.14888 0.15572 0.15837 0.15900 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16014 Eigenvalues --- 0.16027 0.16082 0.16173 0.16489 0.17122 Eigenvalues --- 0.19210 0.19510 0.20923 0.22053 0.22275 Eigenvalues --- 0.22849 0.22904 0.23136 0.23646 0.24047 Eigenvalues --- 0.24295 0.24676 0.24950 0.25004 0.25078 Eigenvalues --- 0.25271 0.25683 0.25855 0.26505 0.26560 Eigenvalues --- 0.29547 0.30036 0.30580 0.31364 0.32575 Eigenvalues --- 0.33709 0.34146 0.34857 0.34953 0.34997 Eigenvalues --- 0.35067 0.35130 0.35373 0.35849 0.35950 Eigenvalues --- 0.35988 0.36003 0.36043 0.36076 0.36184 Eigenvalues --- 0.36410 0.36496 0.36633 0.37253 0.38516 Eigenvalues --- 0.39238 0.40328 0.41515 0.42371 0.42926 Eigenvalues --- 0.43263 0.43901 0.46117 0.46274 0.46918 Eigenvalues --- 0.47105 0.47341 0.47637 0.48022 0.48329 Eigenvalues --- 0.48839 0.49490 0.50679 0.52208 0.52846 Eigenvalues --- 0.53555 0.53823 0.54583 0.55816 0.60199 Eigenvalues --- 0.63669 0.67483 1.29115 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-3.91497592D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.52143134D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005853 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 0.00000 0.00000 0.00000 0.00000 3.27146 R2 3.23498 -0.00000 0.00000 -0.00000 -0.00000 3.23498 R3 2.56207 0.00000 0.00000 -0.00000 -0.00000 2.56207 R4 2.53989 -0.00000 0.00000 0.00000 0.00000 2.53989 R5 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R6 1.83791 0.00000 0.00000 -0.00000 -0.00000 1.83791 R7 2.54863 0.00000 0.00000 -0.00000 -0.00000 2.54863 R8 2.53712 0.00000 0.00000 -0.00000 -0.00000 2.53712 R9 2.72579 0.00000 0.00000 0.00000 0.00000 2.72579 R10 2.49241 -0.00000 0.00000 -0.00000 -0.00000 2.49241 R11 2.56234 0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49187 -0.00000 0.00000 0.00000 0.00000 2.49187 R13 2.45953 -0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60092 -0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19096 0.00000 0.00000 0.00000 0.00000 2.19096 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92501 -0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05480 0.00000 0.00000 0.00000 0.00000 2.05480 R21 2.94839 -0.00000 0.00000 -0.00000 -0.00000 2.94839 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05907 0.00000 0.00000 0.00000 0.00000 2.05907 R26 2.05670 0.00000 0.00000 -0.00000 -0.00000 2.05670 R27 2.05669 -0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58397 0.00000 0.00000 0.00000 0.00000 2.58397 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69667 -0.00000 0.00000 -0.00000 -0.00000 2.69667 R33 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R34 2.64236 -0.00000 0.00000 -0.00000 -0.00000 2.64236 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R38 2.04119 0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64087 -0.00000 0.00000 -0.00000 -0.00000 2.64087 R40 2.61221 -0.00000 0.00000 0.00000 0.00000 2.61221 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62874 0.00000 0.00000 -0.00000 -0.00000 2.62874 R44 2.62672 0.00000 0.00000 0.00000 0.00000 2.62672 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 -0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85433 -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 0.000309 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-3.146981D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902584 8.103106 6.706877 2 9 0 -1.698114 11.030793 3.033346 3 9 0 2.321026 9.169911 -0.074354 4 8 0 1.177339 8.315310 4.492169 5 7 0 1.079699 11.286597 4.980809 6 7 0 2.365433 11.070271 5.325799 7 7 0 2.158770 13.024912 4.211945 8 7 0 -0.480472 7.326296 6.511774 9 7 0 3.576963 4.015021 12.028708 10 6 0 2.968374 12.139990 4.844409 11 6 0 0.977440 12.448239 4.315477 12 6 0 0.046942 10.313762 5.240820 13 6 0 0.063496 9.133595 4.239440 14 6 0 -1.258095 8.319208 4.395840 15 6 0 -1.262432 7.089529 3.487055 16 6 0 -1.427851 7.895330 5.824282 17 6 0 -2.170534 7.374818 8.072245 18 6 0 -0.877194 7.027840 7.795467 19 6 0 2.820683 4.525177 11.313159 20 6 0 0.069106 6.385338 8.712507 21 6 0 -0.209332 6.270862 10.078622 22 6 0 0.686389 5.659960 10.934119 23 6 0 1.889787 5.153237 10.432618 24 6 0 2.181317 5.264792 9.070435 25 6 0 1.275673 5.875435 8.223244 26 6 0 0.192690 9.629686 2.811839 27 6 0 1.221282 9.171721 1.994925 28 6 0 1.317595 9.628086 0.693550 29 6 0 0.423880 10.533491 0.153348 30 6 0 -0.604491 11.000384 0.960181 31 6 0 -0.698074 10.542402 2.259031 32 1 0 4.029047 12.289346 4.960748 33 1 0 0.037743 12.824106 3.946496 34 1 0 0.992100 7.854220 5.328231 35 1 0 -2.085123 8.975008 4.125275 36 1 0 -2.727377 7.232156 8.981959 37 1 0 -1.127502 6.672738 10.482535 38 1 0 0.464545 5.578134 11.988071 39 1 0 3.110600 4.872192 8.684045 40 1 0 1.494846 5.956577 7.169192 41 1 0 1.937692 8.464902 2.381604 42 1 0 0.534341 10.864960 -0.868179 43 1 0 -1.329082 11.713576 0.596377 44 1 0 -0.907527 10.831489 5.209387 45 1 0 0.199139 9.920966 6.243257 46 1 0 -0.411969 6.452172 3.721614 47 1 0 -2.177929 6.518009 3.627576 48 1 0 -1.197615 7.387362 2.442083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849426 0.000000 3 F 8.626081 5.410560 0.000000 4 O 4.647121 4.215476 4.784506 0.000000 5 N 5.382611 3.402101 5.619246 3.012781 0.000000 6 N 6.201891 4.665760 5.724945 3.113891 1.348676 7 N 7.487735 4.499018 5.767124 4.818930 2.185701 8 N 2.551103 5.225458 7.390831 2.793794 4.523491 9 N 9.328389 12.568374 13.214930 9.002782 10.430006 10 C 7.364331 5.127024 5.782271 4.237931 2.077012 11 C 6.297107 3.288100 5.641212 4.141531 1.342585 12 C 3.966866 2.903841 5.893295 2.414971 1.442429 13 C 3.993467 2.856098 4.868940 1.405029 2.493535 14 C 2.844633 3.066383 5.789338 2.437342 3.822679 15 C 3.752958 3.991144 5.463771 2.909514 5.033116 16 C 1.731180 4.206364 7.104403 2.955997 4.301157 17 C 1.711879 6.243384 9.474362 4.990964 5.951723 18 C 2.538392 6.274978 8.760774 4.097616 5.467060 19 C 8.171609 11.458528 12.308480 7.974433 9.425841 20 C 3.975452 7.546932 9.488620 4.771186 6.242532 21 C 4.688218 8.631878 10.857721 6.108279 7.266835 22 C 6.059642 9.846518 11.669545 6.985029 8.200954 23 C 6.749052 10.107816 11.256825 6.767217 8.246004 24 C 6.283986 9.205606 9.944679 5.592329 7.362115 25 C 4.971892 7.896592 8.988685 4.459100 6.311296 26 C 5.204084 2.363748 3.615427 2.349602 2.869943 27 C 6.352220 3.613493 2.343365 2.640378 3.661727 28 C 7.503038 4.066538 1.344051 4.021512 4.603025 29 C 7.740858 3.611725 2.347415 4.930862 4.929671 30 C 6.833737 2.344131 3.602713 4.781159 4.368509 31 C 5.531127 1.355791 4.055043 3.669335 3.335023 32 H 8.283784 6.172455 6.164452 4.913733 3.115215 33 H 6.209111 2.657632 5.893534 4.682486 2.125890 34 H 4.138982 4.753353 5.717081 0.972583 3.451027 35 H 2.844841 2.359733 6.090075 3.348652 4.011419 36 H 2.442386 7.132673 10.547894 6.047995 6.851389 37 H 4.410495 8.649200 11.383151 6.625316 7.511886 38 H 6.753077 10.704937 12.722008 8.011788 9.059067 39 H 7.106784 9.642743 9.787920 5.758853 7.680046 40 H 4.915151 7.283398 7.967249 3.582022 5.776719 41 H 6.501319 4.497515 2.583740 2.248333 3.931155 42 H 8.764803 4.498139 2.587584 5.970553 5.889470 43 H 7.269774 2.557576 4.499266 5.745220 5.020735 44 H 3.696864 2.323770 6.411109 3.345478 2.051448 45 H 3.624947 3.890348 6.706616 2.569302 2.057695 46 H 4.223806 4.805377 5.409689 2.567282 5.213665 47 H 3.538326 4.576958 6.401364 3.903285 5.931510 48 H 4.648405 3.724873 4.678757 3.271749 5.180282 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850058 6.687978 0.000000 9 N 9.806800 12.012127 7.606831 0.000000 10 C 1.318929 1.355934 6.151934 10.862764 0.000000 11 C 2.201380 1.318640 5.760514 11.720520 2.082932 12 C 2.440272 3.587302 3.289141 9.910127 3.467998 13 C 3.198406 4.419648 2.953935 9.960769 4.224064 14 C 4.643612 5.818286 2.463280 10.008220 5.715123 15 C 5.691106 6.889039 3.133120 10.287476 6.726758 16 C 4.971694 6.463444 1.301527 8.865656 6.189029 17 C 6.463307 8.097429 2.300812 7.744388 7.715838 18 C 5.740656 7.617322 1.376348 6.843750 7.044942 19 C 8.882228 11.095534 6.465075 1.159408 9.992593 20 C 6.220249 8.288890 2.455741 5.377792 7.515580 21 C 7.228628 9.254350 3.729593 4.819510 8.481831 22 C 7.971443 10.079586 4.867790 3.501338 9.180567 23 C 7.830526 10.036554 5.070832 2.586425 9.011445 24 C 6.910845 9.155594 4.228671 3.501590 8.108458 25 C 6.047237 8.245326 2.849240 4.820646 7.316174 26 C 3.621615 4.165733 4.410019 11.310545 4.258802 27 C 4.001036 4.543252 5.167541 11.524651 4.470180 28 C 4.963425 4.962369 6.510224 12.849009 5.124876 29 C 5.550857 5.068455 7.178686 13.908866 5.573271 30 C 5.280526 4.723166 6.658415 13.740165 5.399194 31 C 4.366782 4.258907 5.336339 12.503168 4.762279 32 H 2.094521 2.144691 6.882828 10.891505 1.077437 33 H 3.224369 2.146985 6.088934 12.467886 3.140519 34 H 3.497003 5.416943 1.961618 8.143546 4.744214 35 H 5.063481 5.866845 3.314895 10.914436 6.006005 36 H 7.350874 8.954524 3.340548 7.705669 8.581826 37 H 7.624357 9.511572 4.075872 5.620151 8.857511 38 H 8.840973 10.899223 5.825715 3.483119 10.017935 39 H 7.088672 9.347326 4.861809 3.484107 8.220944 40 H 5.505077 7.690739 2.492029 5.632028 6.768345 41 H 3.954642 4.918609 4.919577 10.749663 4.542465 42 H 6.462230 5.754288 8.247163 14.916732 6.339076 43 H 6.035787 5.192018 7.413520 14.629942 6.057701 44 H 3.283723 3.899766 3.763637 10.633814 4.107066 45 H 2.618294 4.195339 2.695605 8.930919 3.814382 46 H 5.622651 7.074605 2.924684 9.532003 6.711084 47 H 6.652006 7.841443 3.442860 10.486312 7.718276 48 H 5.880046 6.795565 4.132845 11.228207 6.761220 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439177 1.547847 0.000000 14 C 4.696060 2.528905 1.560222 0.000000 15 C 5.866777 3.896900 2.549975 1.529058 0.000000 16 C 5.365715 2.892103 2.503825 1.499645 2.477762 17 C 7.054264 4.644520 4.772272 3.903892 4.682948 18 C 6.703038 4.263512 4.238446 3.656526 4.326041 19 C 10.730331 8.835987 8.881278 8.881464 9.192151 20 C 7.544382 5.242673 5.249883 4.912731 5.438219 21 C 8.531251 6.309917 6.508895 6.131038 6.725176 22 C 9.485350 7.381086 7.567883 7.321319 7.829453 23 C 9.563935 7.548634 7.585120 7.508344 7.869343 24 C 8.698324 6.686823 6.541506 6.558266 6.809053 25 C 7.652537 5.486655 5.287312 5.200098 5.508855 26 C 3.289529 2.527677 1.516853 2.516186 3.004279 27 C 4.022435 3.635816 2.525820 3.555064 3.568026 28 C 4.602968 4.770993 3.793498 4.696200 4.572142 29 C 4.614760 5.106147 4.334252 5.072557 5.081154 30 C 3.982060 4.384026 3.832056 4.406774 4.702421 31 C 3.266271 3.081946 2.546909 3.134034 3.707947 32 H 3.123128 4.454047 5.119048 6.635887 7.563704 33 H 1.077244 2.824391 3.702209 4.709057 5.898043 34 H 4.704348 2.636345 1.919524 2.479707 3.009584 35 H 4.634523 2.753617 2.157486 1.089612 2.153874 36 H 7.918917 5.584736 5.822021 4.936898 5.688618 37 H 8.707456 6.489373 6.815462 6.306804 7.009184 38 H 10.311649 8.253846 8.534836 8.253663 8.805341 39 H 9.001735 7.131093 6.870146 7.025391 7.144837 40 H 7.110068 4.979971 4.552543 4.566420 4.737541 41 H 4.530885 3.894654 2.722373 3.780400 3.654376 42 H 5.438143 6.153149 5.413603 6.115847 6.037411 43 H 4.437508 5.042199 4.676269 5.095360 5.453647 44 H 2.639329 1.086296 2.183238 2.663891 4.134567 45 H 3.272491 1.087351 2.157228 2.846420 4.213059 46 H 6.183522 4.174980 2.772045 2.157853 1.088361 47 H 6.752568 4.686187 3.498521 2.163478 1.088355 48 H 5.818328 4.236232 2.805391 2.165446 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367381 0.000000 19 C 7.715941 6.598199 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714137 3.015059 2.496367 3.708435 1.398893 22 C 5.964673 4.392388 3.763910 2.446757 2.417183 23 C 6.305756 5.195479 4.257333 1.427017 2.791368 24 C 5.521171 4.938340 3.753447 2.446555 2.417679 25 C 4.140535 3.761289 2.479085 3.709155 1.398278 26 C 3.835226 6.192021 5.722832 10.258402 6.734905 27 C 4.828152 7.187982 6.530399 10.534607 7.363242 28 C 6.071600 8.466959 7.874999 11.877502 8.739440 29 C 6.522905 8.911629 8.507901 12.899066 9.517996 30 C 5.829130 8.135028 7.910538 12.682440 9.047151 31 C 4.500065 6.781975 6.560210 11.426543 7.714732 32 H 7.059094 8.501107 7.732418 10.104237 8.038292 33 H 5.474201 7.182829 7.017719 11.440485 8.010841 34 H 2.470611 4.214462 3.203813 7.088413 3.803006 35 H 2.117625 4.259867 4.326761 9.774129 5.691202 36 H 3.478433 1.076107 2.207417 6.598727 2.934284 37 H 4.825377 2.718517 2.721964 4.570571 2.155799 38 H 6.851485 5.050288 4.634634 2.667511 3.396656 39 H 6.157528 5.876037 4.619403 2.667716 3.397221 40 H 3.756288 4.032608 2.677013 4.580307 2.144386 41 H 4.848022 7.102760 6.268863 9.801723 6.920732 42 H 7.580101 9.971390 9.579911 13.921394 10.586454 43 H 6.474546 8.684553 8.601583 13.555185 9.809007 44 H 3.044645 4.662587 4.599617 9.535468 5.744033 45 H 2.631698 3.929811 3.455145 7.854358 4.314483 46 H 2.745165 4.782448 4.140544 8.473187 5.014470 47 H 2.699101 4.526506 4.395811 9.382201 5.560871 48 H 3.427872 5.713619 5.375002 10.150606 6.475094 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421629 1.397490 0.000000 25 C 2.409155 2.782541 2.404172 1.382320 0.000000 26 C 8.015576 9.053944 8.999723 7.885237 6.674620 27 C 8.706767 9.619135 9.369620 8.139324 7.047014 28 C 10.083751 11.000623 10.733179 9.484543 8.413111 29 C 10.820445 11.834071 11.694418 10.505342 9.356615 30 C 10.279615 11.387095 11.407788 10.316683 9.085824 31 C 8.923616 10.050479 10.126582 9.085113 7.826116 32 H 8.965414 9.529076 9.243477 8.345537 7.704752 33 H 8.978252 10.028589 10.214797 9.380452 8.252700 34 H 5.149434 6.027787 5.844306 4.703558 3.518110 35 H 6.802450 8.064191 8.377853 7.511512 6.139678 36 H 2.909864 4.235153 5.267307 5.289010 4.294269 37 H 1.080595 2.125993 3.378670 3.863240 3.393426 38 H 2.140088 1.080150 2.152042 3.399719 3.862673 39 H 3.863039 3.400031 2.151018 1.080277 2.141447 40 H 3.386411 3.862157 3.383975 2.136477 1.079650 41 H 8.286592 9.087297 8.705645 7.418929 6.424045 42 H 11.895009 12.899976 12.734561 11.526077 10.397062 43 H 10.990448 12.148140 12.253604 11.212465 9.951770 44 H 6.707923 7.877679 8.206683 7.445586 6.197754 45 H 5.310379 6.355924 6.568126 5.796716 4.630938 46 H 6.362820 7.338543 7.212690 6.061756 4.842048 47 H 6.749255 7.894690 8.044720 7.085075 5.784499 48 H 7.780745 8.868374 8.852797 7.736765 6.467216 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425216 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390003 2.373277 2.711019 2.385951 1.380404 32 H 5.138992 5.138019 5.713427 6.260300 6.255848 33 H 3.393490 4.306890 4.736477 4.447920 3.557598 34 H 3.181755 3.591554 4.973210 5.854980 5.614919 35 H 2.709640 3.938197 4.876653 4.949765 4.038842 36 H 7.235007 8.256662 9.528904 9.938492 9.113458 37 H 8.326226 9.154301 10.513649 11.135723 10.472693 38 H 10.034551 10.646571 12.028966 12.830350 12.335234 39 H 8.101281 8.173114 9.470027 10.584969 10.536352 40 H 5.845842 6.097952 7.446163 8.444950 8.270370 41 H 2.141694 1.078126 2.141738 3.396441 3.861580 42 H 3.896814 3.396515 2.140641 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898801 4.197549 5.176112 5.236887 4.263345 45 H 3.443765 4.433335 5.668859 6.124760 5.451775 46 H 3.360044 3.611774 4.716672 5.485283 5.324360 47 H 3.995972 4.611113 5.522660 5.913016 5.448154 48 H 2.664147 3.038906 3.795326 4.214936 3.949906 31 32 33 34 35 31 C 0.000000 32 H 5.718108 0.000000 33 H 2.931746 4.152732 0.000000 34 H 4.416220 5.387804 5.245927 0.000000 35 H 2.804193 7.004708 4.399327 3.488921 0.000000 36 H 7.763605 9.348507 8.016962 5.250829 5.199750 37 H 9.098612 9.414161 9.050797 5.696970 6.828780 38 H 10.984073 10.350330 10.832968 7.057786 8.936616 39 H 9.377531 8.349890 9.752936 4.964073 8.038098 40 H 7.067416 7.169614 7.724757 2.691271 5.585027 41 H 3.358316 5.064793 5.006131 3.154313 4.414027 42 H 3.376734 6.943936 5.221681 6.904318 5.947108 43 H 2.129375 6.934609 3.784810 6.532454 4.530395 44 H 2.971876 5.153342 2.541447 3.533672 2.451235 45 H 4.131008 4.682121 3.705318 2.395307 3.255539 46 H 4.353273 7.438459 6.391740 2.553109 3.054027 47 H 4.500958 8.579757 6.691619 3.837548 2.508617 48 H 3.199582 7.595467 5.774733 3.652761 2.478190 36 37 38 39 40 36 H 0.000000 37 H 2.263687 0.000000 38 H 4.686242 2.449369 0.000000 39 H 6.303980 4.943485 4.291451 0.000000 40 H 4.768689 4.285772 4.942300 2.466036 0.000000 41 H 8.176015 8.844905 10.138432 7.348744 5.422989 42 H 10.993693 12.213729 13.901028 11.566995 9.466474 43 H 9.610221 11.098955 13.062597 11.485891 9.182565 44 H 5.522622 6.719352 8.685095 7.983220 5.777282 45 H 4.826457 5.502948 7.206492 6.318558 4.272305 46 H 5.800062 6.802256 8.358620 6.287333 3.970813 47 H 5.429670 6.936700 8.818385 7.499676 5.132984 48 H 6.718202 8.072451 9.857077 7.990550 5.625127 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657506 6.246352 4.715469 0.000000 45 H 4.478286 7.181644 6.118510 1.767101 0.000000 46 H 3.371589 6.436956 6.187937 4.651608 4.331819 47 H 4.720293 6.816465 6.074752 4.766776 4.906358 48 H 3.315855 5.104037 4.705320 4.427655 4.776922 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389123 0.0704133 0.0657427 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6406443117 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6007924660 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= 0.000012 -0.000024 0.000027 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 613. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 1363 31. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 613. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 2756 2670. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 A.U. after 4 cycles NFock= 4 Conv=0.87D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000182 0.000005657 0.000002230 2 9 0.000002887 0.000004308 0.000001998 3 9 -0.000002705 -0.000002392 -0.000001285 4 8 -0.000001042 -0.000001368 -0.000000487 5 7 0.000004282 -0.000001398 0.000000270 6 7 0.000004534 -0.000003700 -0.000000849 7 7 0.000007424 -0.000003222 -0.000000251 8 7 -0.000001443 0.000001272 0.000000225 9 7 -0.000003625 -0.000007453 -0.000003335 10 6 0.000006247 -0.000004363 -0.000001095 11 6 0.000006624 -0.000001042 0.000000262 12 6 0.000003186 0.000000611 0.000000583 13 6 0.000000172 0.000001037 0.000000267 14 6 -0.000001002 0.000003223 0.000001093 15 6 -0.000004080 0.000003357 0.000000812 16 6 -0.000001042 0.000003087 0.000001014 17 6 -0.000000222 0.000004061 0.000001579 18 6 -0.000001217 0.000001604 0.000000612 19 6 -0.000003246 -0.000005840 -0.000002643 20 6 -0.000001677 -0.000000199 -0.000000295 21 6 -0.000000817 -0.000000087 -0.000000063 22 6 -0.000001403 -0.000001821 -0.000000949 23 6 -0.000002664 -0.000003991 -0.000001781 24 6 -0.000003522 -0.000004198 -0.000002094 25 6 -0.000002816 -0.000002394 -0.000001272 26 6 0.000000106 0.000000894 0.000000232 27 6 -0.000001355 -0.000000841 -0.000000315 28 6 -0.000001357 -0.000000691 -0.000000573 29 6 -0.000000066 0.000001059 0.000000400 30 6 0.000001305 0.000002697 0.000001406 31 6 0.000001618 0.000002449 0.000001042 32 1 0.000006533 -0.000006663 -0.000001721 33 1 0.000006848 0.000000908 0.000001203 34 1 -0.000001307 -0.000001132 -0.000000716 35 1 -0.000000083 0.000004696 0.000001837 36 1 0.000000155 0.000004804 0.000001875 37 1 0.000000160 0.000001595 0.000000623 38 1 -0.000000783 -0.000001688 -0.000000770 39 1 -0.000004403 -0.000005850 -0.000002803 40 1 -0.000003507 -0.000002540 -0.000001417 41 1 -0.000002263 -0.000002224 -0.000001114 42 1 -0.000000149 0.000001056 0.000000378 43 1 0.000002401 0.000004156 0.000001884 44 1 0.000004128 0.000002310 0.000001447 45 1 0.000003162 0.000000015 0.000000361 46 1 -0.000005021 0.000001766 0.000000051 47 1 -0.000004953 0.000005027 0.000001324 48 1 -0.000004186 0.000003451 0.000000820 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007453 RMS 0.000002784 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 84 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 84 DE= 8.73D-11 DEPred=-3.15D-11 R=-2.77D+00 Trust test=-2.77D+00 RLast= 1.84D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 ITU= 1 -1 0 0 Eigenvalues --- 0.00221 0.00230 0.00278 0.00353 0.00692 Eigenvalues --- 0.00842 0.01138 0.01353 0.01687 0.01768 Eigenvalues --- 0.01825 0.01891 0.01959 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02241 Eigenvalues --- 0.02253 0.02257 0.02273 0.02282 0.02288 Eigenvalues --- 0.02301 0.02312 0.02318 0.02328 0.02535 Eigenvalues --- 0.02592 0.02665 0.03179 0.03833 0.04728 Eigenvalues --- 0.04838 0.04974 0.05383 0.05451 0.05593 Eigenvalues --- 0.05697 0.05935 0.05979 0.06541 0.06945 Eigenvalues --- 0.07554 0.08270 0.08467 0.09610 0.12743 Eigenvalues --- 0.14809 0.15512 0.15811 0.15899 0.15988 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16011 Eigenvalues --- 0.16027 0.16080 0.16173 0.16465 0.17129 Eigenvalues --- 0.19204 0.19505 0.20893 0.22053 0.22271 Eigenvalues --- 0.22823 0.22889 0.23130 0.23645 0.24053 Eigenvalues --- 0.24301 0.24664 0.24951 0.25002 0.25083 Eigenvalues --- 0.25276 0.25689 0.25839 0.26479 0.26555 Eigenvalues --- 0.29483 0.30036 0.30548 0.31313 0.32558 Eigenvalues --- 0.33701 0.34168 0.34842 0.34944 0.34994 Eigenvalues --- 0.35059 0.35127 0.35369 0.35846 0.35950 Eigenvalues --- 0.35988 0.36004 0.36043 0.36071 0.36178 Eigenvalues --- 0.36411 0.36496 0.36628 0.37257 0.38509 Eigenvalues --- 0.39230 0.40324 0.41500 0.42375 0.42926 Eigenvalues --- 0.43223 0.43851 0.46117 0.46275 0.46893 Eigenvalues --- 0.47047 0.47338 0.47634 0.48025 0.48323 Eigenvalues --- 0.48841 0.49469 0.50665 0.52199 0.52822 Eigenvalues --- 0.53477 0.53796 0.54587 0.55823 0.60186 Eigenvalues --- 0.63643 0.67533 1.29078 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-1.09956148D-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: 0.35994 0.64006 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003583 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 0.00000 -0.00000 0.00000 -0.00000 3.27146 R2 3.23498 0.00000 0.00000 -0.00000 0.00000 3.23498 R3 2.56207 0.00000 0.00000 0.00000 0.00000 2.56207 R4 2.53989 0.00000 -0.00000 -0.00000 -0.00000 2.53989 R5 2.65512 0.00000 -0.00000 0.00000 0.00000 2.65512 R6 1.83791 -0.00000 0.00000 -0.00000 0.00000 1.83791 R7 2.54863 0.00000 0.00000 0.00000 0.00000 2.54863 R8 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R9 2.72579 -0.00000 -0.00000 -0.00000 -0.00000 2.72579 R10 2.49241 0.00000 0.00000 -0.00000 0.00000 2.49241 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49187 -0.00000 -0.00000 -0.00000 -0.00000 2.49187 R13 2.45953 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-0.00000 -3.14052 D97 0.00095 -0.00000 -0.00000 0.00000 -0.00000 0.00095 D98 -3.13370 0.00000 0.00000 0.00000 0.00000 -3.13370 D99 3.14001 -0.00000 -0.00000 0.00000 -0.00000 3.14001 D100 0.00536 0.00000 -0.00000 0.00000 -0.00000 0.00536 D101 3.13376 0.00000 -0.00000 -0.00000 -0.00000 3.13376 D102 -0.00917 -0.00000 -0.00000 -0.00000 -0.00000 -0.00917 D103 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D104 3.13876 -0.00000 -0.00000 0.00000 0.00000 3.13876 D105 0.02865 0.00000 0.00000 0.00000 0.00000 0.02865 D106 -3.13394 -0.00000 0.00000 0.00000 0.00000 -3.13394 D107 -3.11940 0.00000 0.00000 0.00000 0.00000 -3.11940 D108 0.00120 -0.00000 -0.00000 -0.00000 -0.00000 0.00120 D109 3.14133 -0.00000 -0.00000 0.00000 0.00000 3.14133 D110 -0.00129 -0.00000 0.00000 0.00000 0.00000 -0.00129 D111 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D112 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D113 -3.13827 0.00000 -0.00000 -0.00000 -0.00000 -3.13827 D114 -0.00100 0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D115 0.00435 -0.00000 -0.00000 -0.00000 -0.00000 0.00435 D116 -3.14157 -0.00000 -0.00000 -0.00000 -0.00000 -3.14157 D117 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D118 3.13423 -0.00000 -0.00000 0.00000 -0.00000 3.13423 D119 3.14144 0.00000 0.00000 -0.00000 0.00000 3.14144 D120 -0.00298 0.00000 -0.00000 -0.00000 -0.00000 -0.00298 D121 3.12266 -0.00000 -0.00000 -0.00000 -0.00000 3.12265 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 -0.00000 -0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 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 0.000036 0.000004 NO Predicted change in Energy=-5.303234D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902570 8.103141 6.706890 2 9 0 -1.698131 11.030778 3.033324 3 9 0 2.321043 9.169914 -0.074341 4 8 0 1.177343 8.315336 4.492183 5 7 0 1.079679 11.286613 4.980817 6 7 0 2.365402 11.070303 5.325859 7 7 0 2.158768 13.024915 4.211947 8 7 0 -0.480472 7.326291 6.511771 9 7 0 3.576958 4.014974 12.028680 10 6 0 2.968354 12.140014 4.844464 11 6 0 0.977437 12.448236 4.315451 12 6 0 0.046919 10.313778 5.240815 13 6 0 0.063492 9.133606 4.239442 14 6 0 -1.258092 8.319205 4.395839 15 6 0 -1.262411 7.089522 3.487062 16 6 0 -1.427848 7.895334 5.824283 17 6 0 -2.170519 7.374852 8.072257 18 6 0 -0.877187 7.027851 7.795470 19 6 0 2.820680 4.525141 11.313138 20 6 0 0.069111 6.385340 8.712505 21 6 0 -0.209304 6.270898 10.078627 22 6 0 0.686414 5.659984 10.934118 23 6 0 1.889787 5.153214 10.432603 24 6 0 2.181294 5.264736 9.070412 25 6 0 1.275653 5.875391 8.223227 26 6 0 0.192688 9.629688 2.811837 27 6 0 1.221289 9.171729 1.994933 28 6 0 1.317604 9.628085 0.693554 29 6 0 0.423882 10.533475 0.153340 30 6 0 -0.604498 11.000363 0.960165 31 6 0 -0.698082 10.542391 2.259018 32 1 0 4.029022 12.289380 4.960838 33 1 0 0.037751 12.824088 3.946427 34 1 0 0.992100 7.854239 5.328241 35 1 0 -2.085125 8.974996 4.125267 36 1 0 -2.727356 7.232203 8.981978 37 1 0 -1.127454 6.672811 10.482550 38 1 0 0.464588 5.578185 11.988076 39 1 0 3.110558 4.872100 8.684012 40 1 0 1.494808 5.956507 7.169170 41 1 0 1.937704 8.464920 2.381621 42 1 0 0.534344 10.864937 -0.868189 43 1 0 -1.329095 11.713545 0.596352 44 1 0 -0.907550 10.831501 5.209367 45 1 0 0.199104 9.920985 6.243256 46 1 0 -0.411943 6.452175 3.721630 47 1 0 -2.177903 6.517993 3.627582 48 1 0 -1.197592 7.387348 2.442089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849415 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647111 4.215477 4.784506 0.000000 5 N 5.382577 3.402118 5.619254 3.012771 0.000000 6 N 6.201841 4.665788 5.724998 3.113896 1.348677 7 N 7.487706 4.499044 5.767117 4.818907 2.185701 8 N 2.551103 5.225468 7.390826 2.793795 4.523498 9 N 9.328389 12.568393 13.214910 9.002780 10.430029 10 C 7.364287 5.127057 5.782314 4.237923 2.077012 11 C 6.297086 3.288115 5.641183 4.141505 1.342585 12 C 3.966835 2.903843 5.893297 2.414969 1.442428 13 C 3.993455 2.856098 4.868940 1.405029 2.493534 14 C 2.844635 3.066384 5.789338 2.437343 3.822680 15 C 3.752977 3.991144 5.463769 2.909517 5.033117 16 C 1.731180 4.206366 7.104401 2.955996 4.301151 17 C 1.711879 6.243380 9.474357 4.990954 5.951694 18 C 2.538391 6.274983 8.760767 4.097611 5.467051 19 C 8.171609 11.458546 12.308462 7.974431 9.425862 20 C 3.975452 7.546942 9.488610 4.771182 6.242533 21 C 4.688219 8.631880 10.857703 6.108262 7.266811 22 C 6.059643 9.846524 11.669525 6.985015 8.200939 23 C 6.749051 10.107831 11.256809 6.767214 8.246019 24 C 6.283984 9.205630 9.944670 5.592340 7.362157 25 C 4.971890 7.896613 8.988680 4.459113 6.311335 26 C 5.204076 2.363748 3.615427 2.349602 2.869952 27 C 6.352215 3.613493 2.343365 2.640378 3.661733 28 C 7.503035 4.066538 1.344051 4.021512 4.603036 29 C 7.740854 3.611725 2.347415 4.930862 4.929687 30 C 6.833732 2.344130 3.602713 4.781159 4.368528 31 C 5.531119 1.355791 4.055043 3.669335 3.335040 32 H 8.283735 6.172493 6.164519 4.913730 3.115215 33 H 6.209105 2.657631 5.893470 4.682453 2.125890 34 H 4.138971 4.753355 5.717078 0.972583 3.451023 35 H 2.844842 2.359735 6.090076 3.348653 4.011424 36 H 2.442387 7.132668 10.547889 6.047983 6.851353 37 H 4.410497 8.649192 11.383128 6.625290 7.511835 38 H 6.753079 10.704939 12.721983 8.011768 9.059038 39 H 7.106782 9.642774 9.787916 5.758874 7.680111 40 H 4.915147 7.283427 7.967252 3.582055 5.776785 41 H 6.501315 4.497515 2.583741 2.248332 3.931154 42 H 8.764800 4.498138 2.587584 5.970553 5.889488 43 H 7.269768 2.557575 4.499266 5.745220 5.020757 44 H 3.696840 2.323767 6.411105 3.345478 2.051449 45 H 3.624900 3.890347 6.706621 2.569303 2.057693 46 H 4.223824 4.805377 5.409687 2.567284 5.213662 47 H 3.538358 4.576959 6.401362 3.903287 5.931510 48 H 4.648424 3.724873 4.678755 3.271752 5.180286 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850053 6.687981 0.000000 9 N 9.806801 12.012144 7.606829 0.000000 10 C 1.318929 1.355934 6.151929 10.862763 0.000000 11 C 2.201379 1.318640 5.760524 11.720551 2.082932 12 C 2.440272 3.587302 3.289156 9.910157 3.467998 13 C 3.198420 4.419641 2.953940 9.960776 4.224070 14 C 4.643618 5.818286 2.463278 10.008215 5.715128 15 C 5.691118 6.889036 3.133106 10.287447 6.726766 16 C 4.971680 6.463439 1.301527 8.865654 6.189018 17 C 6.463253 8.097402 2.300812 7.744388 7.715791 18 C 5.740625 7.617311 1.376348 6.843749 7.044915 19 C 8.882225 11.095548 6.465073 1.159408 9.992589 20 C 6.220225 8.288887 2.455740 5.377791 7.515559 21 C 7.228568 9.254320 3.729591 4.819511 8.481774 22 C 7.971394 10.079564 4.867787 3.501338 9.180518 23 C 7.830516 10.036562 5.070830 2.586425 9.011436 24 C 6.910874 9.155631 4.228671 3.501589 8.108486 25 C 6.047264 8.245359 2.849240 4.820646 7.316200 26 C 3.621652 4.165734 4.410022 11.310547 4.258829 27 C 4.001081 4.543244 5.167539 11.524642 4.470211 28 C 4.963479 4.962368 6.510221 12.848999 5.124921 29 C 5.550913 5.068470 7.178685 13.908862 5.573325 30 C 5.280576 4.723191 6.658417 13.740170 5.399246 31 C 4.366823 4.258926 5.336343 12.503177 4.762320 32 H 2.094521 2.144691 6.882817 10.891490 1.077437 33 H 3.224369 2.146985 6.088950 12.467930 3.140519 34 H 3.497003 5.416928 1.961617 8.143545 4.744205 35 H 5.063490 5.866855 3.314896 10.914437 6.006017 36 H 7.350810 8.954490 3.340548 7.705669 8.581767 37 H 7.624267 9.511516 4.075869 5.620152 8.857424 38 H 8.840905 10.899184 5.825713 3.483120 10.017866 39 H 7.088736 9.347388 4.861809 3.484106 8.221005 40 H 5.505146 7.690799 2.492030 5.632028 6.768408 41 H 3.954678 4.918589 4.919572 10.749648 4.542483 42 H 6.462288 5.754306 8.247161 14.916726 6.339134 43 H 6.035836 5.192053 7.413524 14.629951 6.057756 44 H 3.283720 3.899771 3.763662 10.633855 4.107066 45 H 2.618281 4.195339 2.695619 8.930958 3.814374 46 H 5.622660 7.074594 2.924664 9.531965 6.711086 47 H 6.652014 7.841443 3.442843 10.486276 7.718282 48 H 5.880069 6.795565 4.132832 11.228177 6.761238 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439164 1.547847 0.000000 14 C 4.696057 2.528905 1.560222 0.000000 15 C 5.866768 3.896899 2.549975 1.529058 0.000000 16 C 5.365714 2.892100 2.503824 1.499645 2.477762 17 C 7.054250 4.644500 4.772263 3.903892 4.682957 18 C 6.703039 4.263514 4.238445 3.656525 4.326035 19 C 10.730359 8.836015 8.881284 8.881460 9.192124 20 C 7.544392 5.242685 5.249885 4.912729 5.438205 21 C 8.531240 6.309909 6.508886 6.131035 6.725169 22 C 9.485347 7.381087 7.567878 7.321315 7.829441 23 C 9.563957 7.548659 7.585125 7.508340 7.869319 24 C 8.698368 6.686868 6.541523 6.558262 6.809020 25 C 7.652577 5.486697 5.287329 5.200095 5.508824 26 C 3.289513 2.527679 1.516853 2.516186 3.004279 27 C 4.022408 3.635818 2.525820 3.555064 3.568025 28 C 4.602945 4.770995 3.793498 4.696200 4.572140 29 C 4.614748 5.106150 4.334252 5.072556 5.081152 30 C 3.982060 4.384029 3.832056 4.406774 4.702419 31 C 3.266272 3.081948 2.546910 3.134034 3.707946 32 H 3.123128 4.454047 5.119058 6.635894 7.563717 33 H 1.077244 2.824390 3.702186 4.709050 5.898024 34 H 4.704335 2.636350 1.919525 2.479704 3.009577 35 H 4.634529 2.753615 2.157486 1.089612 2.153875 36 H 7.918899 5.584712 5.822011 4.936899 5.688631 37 H 8.707423 6.489343 6.815443 6.306800 7.009188 38 H 10.311634 8.253837 8.534824 8.253658 8.805334 39 H 9.001799 7.131154 6.870171 7.025388 7.144796 40 H 7.110129 4.980034 4.552574 4.566417 4.737499 41 H 4.530852 3.894654 2.722372 3.780400 3.654376 42 H 5.438132 6.153152 5.413603 6.115846 6.037409 43 H 4.437518 5.042202 4.676269 5.095359 5.453645 44 H 2.639337 1.086296 2.183238 2.663895 4.134571 45 H 3.272496 1.087351 2.157227 2.846413 4.213053 46 H 6.183506 4.174979 2.772046 2.157853 1.088361 47 H 6.752564 4.686186 3.498521 2.163478 1.088354 48 H 5.818318 4.236232 2.805392 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715939 6.598199 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714136 3.015061 2.496367 3.708435 1.398893 22 C 5.964672 4.392389 3.763910 2.446757 2.417182 23 C 6.305755 5.195478 4.257333 1.427017 2.791368 24 C 5.521170 4.938338 3.753446 2.446555 2.417678 25 C 4.140534 3.761287 2.479084 3.709155 1.398279 26 C 3.835225 6.192015 5.722830 10.258404 6.734905 27 C 4.828150 7.187976 6.530394 10.534599 7.363236 28 C 6.071599 8.466955 7.874994 11.877492 8.739433 29 C 6.522905 8.911625 8.507898 12.899062 9.517993 30 C 5.829130 8.135024 7.910538 12.682444 9.047152 31 C 4.500065 6.781971 6.560211 11.426551 7.714736 32 H 7.059080 8.501048 7.732380 10.104217 8.038258 33 H 5.474207 7.182834 7.017735 11.440526 8.010865 34 H 2.470607 4.214452 3.203806 7.088412 3.803001 35 H 2.117625 4.259869 4.326763 9.774130 5.691204 36 H 3.478433 1.076107 2.207416 6.598727 2.934284 37 H 4.825376 2.718521 2.721964 4.570572 2.155799 38 H 6.851484 5.050291 4.634634 2.667511 3.396655 39 H 6.157527 5.876035 4.619403 2.667716 3.397220 40 H 3.756287 4.032604 2.677011 4.580307 2.144386 41 H 4.848020 7.102752 6.268855 9.801709 6.920721 42 H 7.580100 9.971387 9.579908 13.921388 10.586450 43 H 6.474546 8.684550 8.601584 13.555194 9.809011 44 H 3.044652 4.662580 4.599631 9.535507 5.744057 45 H 2.631687 3.929778 3.455140 7.854394 4.314496 46 H 2.745163 4.782456 4.140535 8.473152 5.014450 47 H 2.699101 4.526522 4.395806 9.382167 5.560855 48 H 3.427872 5.713628 5.374997 10.150579 6.475081 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421629 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015566 9.053936 8.999724 7.885247 6.674631 27 C 8.706751 9.619120 9.369612 8.139325 7.047017 28 C 10.083736 11.000608 10.733170 9.484541 8.413111 29 C 10.820434 11.834061 11.694415 10.505346 9.356620 30 C 10.279609 11.387091 11.407792 10.316694 9.085834 31 C 8.923611 10.050477 10.126588 9.085128 7.826130 32 H 8.965339 9.529008 9.243452 8.345557 7.704770 33 H 8.978263 10.028608 10.214834 9.380502 8.252746 34 H 5.149418 6.027774 5.844305 4.703569 3.518123 35 H 6.802451 8.064191 8.377854 7.511513 6.139679 36 H 2.909868 4.235156 5.267307 5.289007 4.294266 37 H 1.080595 2.125993 3.378670 3.863240 3.393426 38 H 2.140088 1.080150 2.152042 3.399719 3.862673 39 H 3.863039 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286572 9.087277 8.705631 7.418925 6.424044 42 H 11.894998 12.899965 12.734556 11.526079 10.397065 43 H 10.990445 12.148139 12.253611 11.212479 9.951783 44 H 6.707931 7.877695 8.206719 7.445637 6.197803 45 H 5.310368 6.355926 6.568157 5.796771 4.630991 46 H 6.362808 7.338524 7.212657 6.061713 4.842007 47 H 6.749253 7.894679 8.044690 7.085031 5.784457 48 H 7.780738 8.868361 8.852773 7.736732 6.467187 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390003 2.373277 2.711019 2.385951 1.380404 32 H 5.139029 5.138065 5.713492 6.260373 6.255914 33 H 3.393448 4.306834 4.736417 4.447866 3.557558 34 H 3.181755 3.591552 4.973208 5.854978 5.614919 35 H 2.709641 3.938198 4.876653 4.949766 4.038842 36 H 7.235000 8.256655 9.528899 9.938487 9.113454 37 H 8.326207 9.154279 10.513629 11.135706 10.472679 38 H 10.034538 10.646552 12.028946 12.830336 12.335226 39 H 8.101300 8.173123 9.470032 10.584978 10.536370 40 H 5.845864 6.097966 7.446172 8.444962 8.270388 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898798 4.197546 5.176108 5.236883 4.263341 45 H 3.443766 4.433339 5.668864 6.124764 5.451778 46 H 3.360043 3.611773 4.716670 5.485281 5.324358 47 H 3.995971 4.611113 5.522658 5.913014 5.448152 48 H 2.664147 3.038905 3.795324 4.214933 3.949903 31 32 33 34 35 31 C 0.000000 32 H 5.718157 0.000000 33 H 2.931714 4.152732 0.000000 34 H 4.416221 5.387796 5.245911 0.000000 35 H 2.804194 7.004721 4.399329 3.488919 0.000000 36 H 7.763600 9.348435 8.016967 5.250817 5.199752 37 H 9.098598 9.414053 9.050791 5.696946 6.828780 38 H 10.984066 10.350237 10.832978 7.057769 8.936617 39 H 9.377553 8.349949 9.752998 4.964093 8.038099 40 H 7.067439 7.169676 7.724814 2.691305 5.585028 41 H 3.358316 5.064826 5.006075 3.154309 4.414027 42 H 3.376734 6.944016 5.221628 6.904316 5.947109 43 H 2.129375 6.934677 3.784783 6.532454 4.530395 44 H 2.971872 5.153341 2.541459 3.533680 2.451238 45 H 4.131009 4.682111 3.705329 2.395315 3.255530 46 H 4.353272 7.438466 6.391716 2.553100 3.054028 47 H 4.500957 8.579767 6.691608 3.837540 2.508617 48 H 3.199581 7.595492 5.774707 3.652754 2.478191 36 37 38 39 40 36 H 0.000000 37 H 2.263697 0.000000 38 H 4.686247 2.449370 0.000000 39 H 6.303976 4.943485 4.291451 0.000000 40 H 4.768683 4.285771 4.942301 2.466037 0.000000 41 H 8.176007 8.844880 10.138407 7.348747 5.422999 42 H 10.993690 12.213712 13.901013 11.567002 9.466483 43 H 9.610217 11.098945 13.062592 11.485911 9.182584 44 H 5.522610 6.719339 8.685101 7.983284 5.777345 45 H 4.826418 5.502909 7.206480 6.318632 4.272383 46 H 5.800072 6.802255 8.358606 6.287280 3.970758 47 H 5.429691 6.936714 8.818382 7.499618 5.132925 48 H 6.718214 8.072453 9.857068 7.990509 5.625088 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657503 6.246348 4.715465 0.000000 45 H 4.478290 7.181648 6.118512 1.767101 0.000000 46 H 3.371589 6.436953 6.187935 4.651611 4.331815 47 H 4.720293 6.816462 6.074750 4.766780 4.906350 48 H 3.315856 5.104034 4.705318 4.427657 4.776918 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389121 0.0704132 0.0657428 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6404749178 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6006230778 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= -0.000014 0.000015 -0.000016 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 366. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2938 2486. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 366. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2613 142. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000142 0.000005639 0.000002196 2 9 0.000002883 0.000004275 0.000002001 3 9 -0.000002742 -0.000002380 -0.000001244 4 8 -0.000001084 -0.000001309 -0.000000626 5 7 0.000004804 -0.000001168 0.000000079 6 7 0.000004587 -0.000003714 -0.000000892 7 7 0.000007246 -0.000003039 -0.000000277 8 7 -0.000001421 0.000001276 0.000000258 9 7 -0.000003654 -0.000007400 -0.000003325 10 6 0.000006212 -0.000004792 -0.000000992 11 6 0.000006392 -0.000000882 0.000000431 12 6 0.000003151 0.000000576 0.000000611 13 6 0.000000265 0.000000689 0.000000304 14 6 -0.000001146 0.000003167 0.000001096 15 6 -0.000004027 0.000003393 0.000000816 16 6 -0.000000917 0.000003149 0.000001085 17 6 -0.000000343 0.000004021 0.000001505 18 6 -0.000001091 0.000001694 0.000000517 19 6 -0.000003161 -0.000005917 -0.000002616 20 6 -0.000001609 -0.000000264 -0.000000259 21 6 -0.000000908 -0.000000039 -0.000000117 22 6 -0.000001398 -0.000001881 -0.000000905 23 6 -0.000002645 -0.000003981 -0.000001879 24 6 -0.000003427 -0.000004195 -0.000002027 25 6 -0.000002880 -0.000002350 -0.000001280 26 6 0.000000201 0.000000839 0.000000336 27 6 -0.000001258 -0.000000845 -0.000000483 28 6 -0.000001276 -0.000000782 -0.000000420 29 6 -0.000000074 0.000001055 0.000000376 30 6 0.000001348 0.000002760 0.000001205 31 6 0.000001402 0.000002639 0.000001207 32 1 0.000006570 -0.000006650 -0.000001760 33 1 0.000006829 0.000000876 0.000001194 34 1 -0.000001317 -0.000001170 -0.000000623 35 1 -0.000000106 0.000004736 0.000001808 36 1 0.000000124 0.000004810 0.000001870 37 1 0.000000156 0.000001543 0.000000608 38 1 -0.000000800 -0.000001717 -0.000000739 39 1 -0.000004419 -0.000005809 -0.000002783 40 1 -0.000003505 -0.000002504 -0.000001402 41 1 -0.000002292 -0.000002234 -0.000001148 42 1 -0.000000169 0.000001067 0.000000374 43 1 0.000002421 0.000004147 0.000001899 44 1 0.000004014 0.000002347 0.000001392 45 1 0.000003113 0.000000062 0.000000429 46 1 -0.000005015 0.000001752 0.000000059 47 1 -0.000004968 0.000005019 0.000001318 48 1 -0.000004210 0.000003490 0.000000821 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007400 RMS 0.000002781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000091 RMS 0.000000019 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= -5.73D-11 DEPred=-5.30D-11 R= 1.08D+00 Trust test= 1.08D+00 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00159 0.00235 0.00308 0.00357 0.00693 Eigenvalues --- 0.00843 0.01142 0.01358 0.01688 0.01772 Eigenvalues --- 0.01828 0.01896 0.01960 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02242 Eigenvalues --- 0.02253 0.02257 0.02273 0.02282 0.02290 Eigenvalues --- 0.02301 0.02312 0.02318 0.02328 0.02556 Eigenvalues --- 0.02593 0.02672 0.03179 0.03860 0.04732 Eigenvalues --- 0.04838 0.04977 0.05387 0.05457 0.05595 Eigenvalues --- 0.05697 0.05965 0.05991 0.06548 0.07016 Eigenvalues --- 0.07566 0.08326 0.08491 0.09616 0.12760 Eigenvalues --- 0.14885 0.15571 0.15845 0.15900 0.15990 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16016 Eigenvalues --- 0.16027 0.16084 0.16173 0.16492 0.17134 Eigenvalues --- 0.19220 0.19503 0.20913 0.22053 0.22273 Eigenvalues --- 0.22854 0.22901 0.23142 0.23652 0.24047 Eigenvalues --- 0.24298 0.24675 0.24951 0.25005 0.25080 Eigenvalues --- 0.25275 0.25678 0.25859 0.26518 0.26584 Eigenvalues --- 0.29555 0.30036 0.30566 0.31338 0.32583 Eigenvalues --- 0.33702 0.34143 0.34857 0.34954 0.34998 Eigenvalues --- 0.35067 0.35131 0.35376 0.35849 0.35951 Eigenvalues --- 0.35988 0.36004 0.36042 0.36075 0.36186 Eigenvalues --- 0.36411 0.36495 0.36631 0.37261 0.38499 Eigenvalues --- 0.39247 0.40328 0.41546 0.42373 0.42928 Eigenvalues --- 0.43258 0.43875 0.46116 0.46267 0.46915 Eigenvalues --- 0.47108 0.47344 0.47638 0.48020 0.48336 Eigenvalues --- 0.48839 0.49502 0.50678 0.52191 0.52857 Eigenvalues --- 0.53542 0.53812 0.54588 0.55814 0.60201 Eigenvalues --- 0.63666 0.67443 1.29135 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-6.57352124D-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: 0.81406 0.18594 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000658 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 -0.00000 0.00000 -0.00000 0.00000 3.27146 R2 3.23498 -0.00000 -0.00000 -0.00000 -0.00000 3.23498 R3 2.56207 0.00000 -0.00000 0.00000 -0.00000 2.56207 R4 2.53989 -0.00000 0.00000 -0.00000 0.00000 2.53989 R5 2.65512 -0.00000 -0.00000 -0.00000 -0.00000 2.65512 R6 1.83791 -0.00000 -0.00000 -0.00000 -0.00000 1.83791 R7 2.54863 -0.00000 -0.00000 0.00000 -0.00000 2.54863 R8 2.53712 -0.00000 -0.00000 -0.00000 -0.00000 2.53712 R9 2.72579 0.00000 0.00000 0.00000 0.00000 2.72579 R10 2.49241 -0.00000 -0.00000 -0.00000 -0.00000 2.49241 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49187 -0.00000 0.00000 -0.00000 -0.00000 2.49187 R13 2.45953 0.00000 -0.00000 -0.00000 -0.00000 2.45953 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19096 -0.00000 0.00000 -0.00000 -0.00000 2.19096 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05480 0.00000 0.00000 0.00000 0.00000 2.05480 R21 2.94839 -0.00000 -0.00000 0.00000 -0.00000 2.94839 R22 2.86644 0.00000 -0.00000 0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 0.00000 2.88950 R24 2.83392 -0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05907 -0.00000 0.00000 -0.00000 -0.00000 2.05907 R26 2.05670 0.00000 -0.00000 0.00000 0.00000 2.05670 R27 2.05669 -0.00000 0.00000 -0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58397 0.00000 0.00000 0.00000 0.00000 2.58397 R30 2.03355 -0.00000 -0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69667 0.00000 -0.00000 0.00000 0.00000 2.69667 R33 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R34 2.64236 0.00000 -0.00000 0.00000 0.00000 2.64236 R35 2.60987 0.00000 -0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R37 2.64321 0.00000 -0.00000 0.00000 0.00000 2.64321 R38 2.04119 0.00000 -0.00000 0.00000 0.00000 2.04119 R39 2.64087 0.00000 -0.00000 0.00000 -0.00000 2.64087 R40 2.61221 0.00000 0.00000 -0.00000 0.00000 2.61221 R41 2.04143 -0.00000 -0.00000 0.00000 0.00000 2.04143 R42 2.04024 0.00000 -0.00000 0.00000 -0.00000 2.04024 R43 2.62874 -0.00000 -0.00000 -0.00000 -0.00000 2.62874 R44 2.62672 0.00000 0.00000 -0.00000 -0.00000 2.62672 R45 2.61242 -0.00000 -0.00000 0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 -0.00000 0.00000 0.00000 2.04020 R50 2.60859 0.00000 0.00000 -0.00000 0.00000 2.60859 R51 2.04058 -0.00000 -0.00000 0.00000 -0.00000 2.04058 A1 1.56208 0.00000 -0.00000 0.00000 0.00000 1.56208 A2 1.85433 0.00000 -0.00000 0.00000 -0.00000 1.85433 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12737 -0.00000 0.00000 -0.00000 -0.00000 2.12737 A5 2.23743 -0.00000 -0.00000 0.00000 -0.00000 2.23743 A6 1.78478 -0.00000 -0.00000 -0.00000 -0.00000 1.78478 A7 1.78531 0.00000 -0.00000 0.00000 0.00000 1.78531 A8 1.95806 -0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01154 -0.00000 0.00000 -0.00000 -0.00000 2.01154 A10 2.12122 0.00000 0.00000 0.00000 0.00000 2.12122 A11 2.15040 -0.00000 -0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 -0.00000 -0.00000 -0.00000 -0.00000 1.92736 A13 2.13894 0.00000 0.00000 0.00000 0.00000 2.13895 A14 2.21680 0.00000 -0.00000 -0.00000 -0.00000 2.21680 A15 1.97138 0.00000 0.00000 0.00000 0.00000 1.97138 A16 1.87805 -0.00000 -0.00000 -0.00000 -0.00000 1.87805 A17 1.88557 0.00000 0.00000 0.00000 0.00000 1.88557 A18 1.93271 0.00000 -0.00000 0.00000 -0.00000 1.93271 A19 1.89600 -0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89846 0.00000 -0.00000 0.00000 -0.00000 1.89845 A21 1.91363 -0.00000 0.00000 -0.00000 0.00000 1.91363 A22 1.92781 -0.00000 -0.00000 -0.00000 -0.00000 1.92781 A23 1.86737 0.00000 0.00000 0.00000 0.00000 1.86737 A24 1.90082 0.00000 0.00000 -0.00000 0.00000 1.90082 A25 1.93953 0.00000 -0.00000 0.00000 -0.00000 1.93953 A26 1.91474 -0.00000 0.00000 0.00000 0.00000 1.91474 A27 1.94185 -0.00000 -0.00000 -0.00000 -0.00000 1.94185 A28 1.91654 0.00000 0.00000 -0.00000 0.00000 1.91654 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91611 0.00000 -0.00000 -0.00000 -0.00000 1.91611 A31 1.91165 0.00000 -0.00000 0.00000 -0.00000 1.91165 A32 1.89729 -0.00000 -0.00000 0.00000 -0.00000 1.89729 A33 1.91840 0.00000 0.00000 0.00000 0.00000 1.91840 A34 1.92619 0.00000 0.00000 0.00000 0.00000 1.92619 A35 1.92875 0.00000 -0.00000 0.00000 -0.00000 1.92875 A36 1.89860 -0.00000 0.00000 -0.00000 -0.00000 1.89860 A37 1.89715 -0.00000 0.00000 -0.00000 -0.00000 1.89715 A38 1.89412 -0.00000 -0.00000 0.00000 -0.00000 1.89412 A39 1.98586 0.00000 -0.00000 -0.00000 -0.00000 1.98586 A40 2.15092 -0.00000 -0.00000 0.00000 -0.00000 2.15092 A41 2.14637 0.00000 0.00000 -0.00000 0.00000 2.14637 A42 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A43 2.10526 0.00000 -0.00000 0.00000 0.00000 2.10526 A44 2.24839 -0.00000 0.00000 -0.00000 -0.00000 2.24839 A45 1.98930 -0.00000 -0.00000 0.00000 -0.00000 1.98930 A46 2.08563 0.00000 0.00000 0.00000 0.00000 2.08563 A47 2.20822 -0.00000 -0.00000 -0.00000 -0.00000 2.20822 A48 2.11560 -0.00000 -0.00000 -0.00000 -0.00000 2.11560 A49 2.09200 0.00000 0.00000 -0.00000 0.00000 2.09200 A50 2.07558 0.00000 -0.00000 0.00000 -0.00000 2.07558 A51 2.10834 -0.00000 0.00000 -0.00000 0.00000 2.10834 A52 2.09869 0.00000 0.00000 -0.00000 0.00000 2.09869 A53 2.07607 0.00000 -0.00000 0.00000 -0.00000 2.07607 A54 2.08995 0.00000 0.00000 0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 -3.14157 D117 -0.00453 -0.00000 -0.00000 0.00000 0.00000 -0.00453 D118 3.13423 -0.00000 0.00000 -0.00000 -0.00000 3.13423 D119 3.14144 -0.00000 -0.00000 0.00000 0.00000 3.14144 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12265 -0.00000 0.00000 -0.00000 0.00000 3.12265 D122 0.00187 0.00000 -0.00000 0.00000 -0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 -0.00000 0.00000 -0.01617 D124 -3.13695 0.00000 -0.00000 0.00000 0.00000 -3.13695 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 0.000007 0.000004 NO Predicted change in Energy=-2.572721D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902572 8.103135 6.706887 2 9 0 -1.698127 11.030781 3.033329 3 9 0 2.321040 9.169916 -0.074344 4 8 0 1.177342 8.315329 4.492179 5 7 0 1.079683 11.286609 4.980816 6 7 0 2.365409 11.070296 5.325846 7 7 0 2.158766 13.024915 4.211949 8 7 0 -0.480472 7.326291 6.511771 9 7 0 3.576959 4.014985 12.028686 10 6 0 2.968357 12.140009 4.844453 11 6 0 0.977436 12.448236 4.315458 12 6 0 0.046924 10.313773 5.240816 13 6 0 0.063493 9.133602 4.239441 14 6 0 -1.258093 8.319204 4.395839 15 6 0 -1.262415 7.089522 3.487060 16 6 0 -1.427849 7.895332 5.824282 17 6 0 -2.170522 7.374847 8.072255 18 6 0 -0.877188 7.027849 7.795469 19 6 0 2.820681 4.525149 11.313142 20 6 0 0.069110 6.385339 8.712505 21 6 0 -0.209309 6.270895 10.078626 22 6 0 0.686410 5.659984 10.934119 23 6 0 1.889787 5.153219 10.432607 24 6 0 2.181297 5.264744 9.070416 25 6 0 1.275655 5.875396 8.223230 26 6 0 0.192689 9.629688 2.811837 27 6 0 1.221288 9.171728 1.994931 28 6 0 1.317603 9.628087 0.693553 29 6 0 0.423882 10.533480 0.153342 30 6 0 -0.604497 11.000369 0.960169 31 6 0 -0.698080 10.542393 2.259021 32 1 0 4.029026 12.289374 4.960819 33 1 0 0.037747 12.824092 3.946444 34 1 0 0.992101 7.854234 5.328238 35 1 0 -2.085124 8.974997 4.125268 36 1 0 -2.727360 7.232196 8.981974 37 1 0 -1.127461 6.672803 10.482548 38 1 0 0.464582 5.578181 11.988076 39 1 0 3.110564 4.872112 8.684018 40 1 0 1.494813 5.956515 7.169173 41 1 0 1.937702 8.464917 2.381617 42 1 0 0.534344 10.864945 -0.868186 43 1 0 -1.329093 11.713552 0.596358 44 1 0 -0.907546 10.831497 5.209373 45 1 0 0.199112 9.920979 6.243256 46 1 0 -0.411948 6.452173 3.721627 47 1 0 -2.177908 6.517995 3.627579 48 1 0 -1.197594 7.387350 2.442087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849415 0.000000 3 F 8.626080 5.410560 0.000000 4 O 4.647113 4.215477 4.784506 0.000000 5 N 5.382581 3.402114 5.619253 3.012773 0.000000 6 N 6.201850 4.665782 5.724986 3.113895 1.348677 7 N 7.487709 4.499038 5.767119 4.818913 2.185701 8 N 2.551103 5.225465 7.390828 2.793796 4.523497 9 N 9.328389 12.568388 13.214916 9.002781 10.430023 10 C 7.364294 5.127049 5.782304 4.237925 2.077012 11 C 6.297087 3.288111 5.641190 4.141511 1.342585 12 C 3.966839 2.903843 5.893296 2.414970 1.442428 13 C 3.993457 2.856098 4.868940 1.405029 2.493534 14 C 2.844634 3.066384 5.789338 2.437343 3.822680 15 C 3.752974 3.991145 5.463770 2.909516 5.033117 16 C 1.731180 4.206365 7.104402 2.955996 4.301152 17 C 1.711879 6.243379 9.474359 4.990956 5.951698 18 C 2.538391 6.274981 8.760769 4.097612 5.467051 19 C 8.171609 11.458542 12.308467 7.974432 9.425856 20 C 3.975452 7.546939 9.488613 4.771183 6.242532 21 C 4.688219 8.631877 10.857707 6.108265 7.266812 22 C 6.059643 9.846520 11.669529 6.985017 8.200939 23 C 6.749051 10.107827 11.256813 6.767215 8.246015 24 C 6.283984 9.205625 9.944674 5.592339 7.362149 25 C 4.971891 7.896609 8.988683 4.459111 6.311329 26 C 5.204077 2.363748 3.615427 2.349602 2.869950 27 C 6.352216 3.613493 2.343365 2.640379 3.661732 28 C 7.503035 4.066538 1.344051 4.021513 4.603034 29 C 7.740855 3.611725 2.347415 4.930862 4.929683 30 C 6.833732 2.344130 3.602713 4.781159 4.368523 31 C 5.531119 1.355791 4.055043 3.669335 3.335036 32 H 8.283744 6.172484 6.164504 4.913731 3.115215 33 H 6.209103 2.657631 5.893485 4.682461 2.125890 34 H 4.138974 4.753355 5.717079 0.972583 3.451024 35 H 2.844842 2.359734 6.090076 3.348652 4.011423 36 H 2.442387 7.132667 10.547891 6.047986 6.851357 37 H 4.410497 8.649190 11.383132 6.625294 7.511840 38 H 6.753079 10.704935 12.721988 8.011771 9.059039 39 H 7.106782 9.642769 9.787920 5.758872 7.680101 40 H 4.915148 7.283423 7.967254 3.582051 5.776776 41 H 6.501316 4.497515 2.583741 2.248332 3.931155 42 H 8.764800 4.498138 2.587584 5.970553 5.889483 43 H 7.269768 2.557575 4.499266 5.745220 5.020752 44 H 3.696842 2.323768 6.411106 3.345478 2.051449 45 H 3.624908 3.890348 6.706619 2.569302 2.057694 46 H 4.223821 4.805378 5.409690 2.567284 5.213663 47 H 3.538353 4.576959 6.401363 3.903286 5.931510 48 H 4.648421 3.724875 4.678756 3.271750 5.180285 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850054 6.687980 0.000000 9 N 9.806800 12.012140 7.606829 0.000000 10 C 1.318929 1.355934 6.151931 10.862763 0.000000 11 C 2.201379 1.318640 5.760522 11.720543 2.082932 12 C 2.440272 3.587302 3.289152 9.910149 3.467998 13 C 3.198417 4.419642 2.953939 9.960775 4.224069 14 C 4.643617 5.818286 2.463278 10.008216 5.715127 15 C 5.691115 6.889037 3.133109 10.287453 6.726765 16 C 4.971683 6.463439 1.301527 8.865654 6.189020 17 C 6.463263 8.097405 2.300812 7.744388 7.715799 18 C 5.740631 7.617312 1.376348 6.843749 7.044920 19 C 8.882226 11.095544 6.465073 1.159408 9.992589 20 C 6.220230 8.288886 2.455740 5.377792 7.515563 21 C 7.228578 9.254322 3.729591 4.819511 8.481782 22 C 7.971401 10.079565 4.867788 3.501338 9.180525 23 C 7.830518 10.036560 5.070831 2.586425 9.011438 24 C 6.910871 9.155625 4.228671 3.501590 8.108483 25 C 6.047262 8.245355 2.849240 4.820646 7.316197 26 C 3.621643 4.165734 4.410021 11.310547 4.258823 27 C 4.001071 4.543246 5.167540 11.524644 4.470204 28 C 4.963466 4.962369 6.510222 12.849001 5.124911 29 C 5.550900 5.068467 7.178686 13.908863 5.573312 30 C 5.280565 4.723185 6.658417 13.740169 5.399234 31 C 4.366814 4.258922 5.336342 12.503175 4.762310 32 H 2.094521 2.144691 6.882820 10.891493 1.077437 33 H 3.224369 2.146985 6.088946 12.467919 3.140519 34 H 3.497003 5.416932 1.961618 8.143546 4.744207 35 H 5.063488 5.866852 3.314896 10.914437 6.006014 36 H 7.350821 8.954494 3.340548 7.705669 8.581777 37 H 7.624280 9.511521 4.075869 5.620152 8.857436 38 H 8.840914 10.899186 5.825713 3.483119 10.017875 39 H 7.088727 9.347380 4.861809 3.484106 8.220998 40 H 5.505138 7.690792 2.492030 5.632028 6.768401 41 H 3.954670 4.918594 4.919574 10.749652 4.542479 42 H 6.462275 5.754301 8.247162 14.916728 6.339121 43 H 6.035824 5.192044 7.413523 14.629949 6.057743 44 H 3.283721 3.899770 3.763655 10.633845 4.107066 45 H 2.618284 4.195339 2.695615 8.930947 3.814376 46 H 5.622658 7.074597 2.924667 9.531972 6.711086 47 H 6.652012 7.841443 3.442846 10.486284 7.718281 48 H 5.880063 6.795565 4.132834 11.228183 6.761234 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439167 1.547847 0.000000 14 C 4.696058 2.528905 1.560222 0.000000 15 C 5.866771 3.896899 2.549975 1.529058 0.000000 16 C 5.365714 2.892100 2.503824 1.499645 2.477762 17 C 7.054250 4.644502 4.772264 3.903892 4.682956 18 C 6.703037 4.263512 4.238445 3.656525 4.326037 19 C 10.730352 8.836008 8.881282 8.881460 9.192129 20 C 7.544388 5.242681 5.249884 4.912729 5.438208 21 C 8.531238 6.309907 6.508886 6.131035 6.725171 22 C 9.485344 7.381084 7.567877 7.321315 7.829444 23 C 9.563951 7.548652 7.585124 7.508341 7.869324 24 C 8.698361 6.686859 6.541520 6.558263 6.809026 25 C 7.652571 5.486689 5.287326 5.200096 5.508829 26 C 3.289517 2.527678 1.516853 2.516186 3.004279 27 C 4.022415 3.635817 2.525820 3.555064 3.568026 28 C 4.602950 4.770995 3.793498 4.696200 4.572142 29 C 4.614750 5.106149 4.334252 5.072557 5.081153 30 C 3.982060 4.384028 3.832056 4.406774 4.702420 31 C 3.266272 3.081948 2.546910 3.134034 3.707947 32 H 3.123128 4.454047 5.119056 6.635893 7.563714 33 H 1.077244 2.824390 3.702191 4.709051 5.898029 34 H 4.704338 2.636348 1.919525 2.479705 3.009578 35 H 4.634528 2.753616 2.157486 1.089612 2.153875 36 H 7.918899 5.584714 5.822012 4.936899 5.688629 37 H 8.707423 6.489344 6.815445 6.306800 7.009188 38 H 10.311631 8.253834 8.534825 8.253659 8.805336 39 H 9.001789 7.131143 6.870168 7.025389 7.144804 40 H 7.110121 4.980024 4.552570 4.566418 4.737506 41 H 4.530859 3.894654 2.722372 3.780400 3.654376 42 H 5.438135 6.153152 5.413603 6.115846 6.037411 43 H 4.437515 5.042201 4.676269 5.095360 5.453647 44 H 2.639335 1.086296 2.183238 2.663894 4.134570 45 H 3.272495 1.087351 2.157227 2.846415 4.213054 46 H 6.183510 4.174980 2.772046 2.157853 1.088361 47 H 6.752565 4.686186 3.498521 2.163478 1.088354 48 H 5.818321 4.236232 2.805391 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715940 6.598199 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714136 3.015061 2.496367 3.708435 1.398893 22 C 5.964672 4.392389 3.763910 2.446757 2.417182 23 C 6.305755 5.195478 4.257333 1.427017 2.791368 24 C 5.521170 4.938338 3.753447 2.446555 2.417678 25 C 4.140534 3.761287 2.479085 3.709155 1.398279 26 C 3.835225 6.192016 5.722830 10.258403 6.734905 27 C 4.828151 7.187977 6.530395 10.534601 7.363238 28 C 6.071599 8.466956 7.874995 11.877495 8.739435 29 C 6.522905 8.911626 8.507898 12.899063 9.517993 30 C 5.829130 8.135024 7.910537 12.682443 9.047152 31 C 4.500064 6.781970 6.560210 11.426549 7.714735 32 H 7.059083 8.501059 7.732388 10.104222 8.038265 33 H 5.474205 7.182829 7.017729 11.440516 8.010858 34 H 2.470608 4.214454 3.203808 7.088413 3.803002 35 H 2.117625 4.259869 4.326762 9.774130 5.691203 36 H 3.478433 1.076107 2.207416 6.598727 2.934284 37 H 4.825376 2.718520 2.721964 4.570572 2.155799 38 H 6.851484 5.050290 4.634634 2.667511 3.396655 39 H 6.157527 5.876036 4.619403 2.667716 3.397220 40 H 3.756287 4.032604 2.677012 4.580307 2.144386 41 H 4.848021 7.102754 6.268857 9.801713 6.920724 42 H 7.580101 9.971387 9.579908 13.921390 10.586451 43 H 6.474546 8.684550 8.601583 13.555192 9.809009 44 H 3.044649 4.662578 4.599625 9.535497 5.744049 45 H 2.631689 3.929783 3.455140 7.854384 4.314492 46 H 2.745163 4.782454 4.140536 8.473158 5.014454 47 H 2.699101 4.526521 4.395808 9.382175 5.560859 48 H 3.427872 5.713627 5.374998 10.150584 6.475083 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421629 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015567 9.053937 8.999724 7.885246 6.674630 27 C 8.706754 9.619123 9.369614 8.139326 7.047018 28 C 10.083739 11.000610 10.733172 9.484543 8.413113 29 C 10.820435 11.834063 11.694416 10.505346 9.356620 30 C 10.279609 11.387091 11.407791 10.316693 9.085833 31 C 8.923610 10.050476 10.126587 9.085125 7.826128 32 H 8.965351 9.529019 9.243457 8.345557 7.704770 33 H 8.978256 10.028599 10.214824 9.380492 8.252737 34 H 5.149421 6.027776 5.844305 4.703568 3.518122 35 H 6.802450 8.064191 8.377853 7.511513 6.139679 36 H 2.909867 4.235156 5.267307 5.289007 4.294267 37 H 1.080595 2.125993 3.378670 3.863240 3.393426 38 H 2.140088 1.080150 2.152042 3.399719 3.862673 39 H 3.863039 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286576 9.087281 8.705635 7.418928 6.424046 42 H 11.894999 12.899967 12.734557 11.526080 10.397065 43 H 10.990443 12.148138 12.253609 11.212477 9.951781 44 H 6.707925 7.877688 8.206709 7.445626 6.197792 45 H 5.310366 6.355922 6.568149 5.796760 4.630980 46 H 6.362811 7.338528 7.212663 6.061720 4.842014 47 H 6.749255 7.894683 8.044697 7.085039 5.784465 48 H 7.780740 8.868364 8.852777 7.736738 6.467192 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390003 2.373277 2.711019 2.385951 1.380404 32 H 5.139021 5.138055 5.713478 6.260356 6.255899 33 H 3.393458 4.306847 4.736431 4.447879 3.557567 34 H 3.181755 3.591553 4.973209 5.854979 5.614919 35 H 2.709641 3.938198 4.876653 4.949765 4.038842 36 H 7.235001 8.256656 9.528900 9.938488 9.113453 37 H 8.326209 9.154282 10.513631 11.135707 10.472679 38 H 10.034539 10.646555 12.028949 12.830338 12.335225 39 H 8.101298 8.173123 9.470033 10.584979 10.536368 40 H 5.845862 6.097966 7.446173 8.444962 8.270387 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898799 4.197547 5.176109 5.236884 4.263343 45 H 3.443766 4.433338 5.668863 6.124763 5.451777 46 H 3.360045 3.611775 4.716673 5.485284 5.324360 47 H 3.995972 4.611113 5.522659 5.913015 5.448153 48 H 2.664147 3.038905 3.795325 4.214935 3.949905 31 32 33 34 35 31 C 0.000000 32 H 5.718146 0.000000 33 H 2.931721 4.152732 0.000000 34 H 4.416221 5.387799 5.245915 0.000000 35 H 2.804193 7.004718 4.399329 3.488920 0.000000 36 H 7.763600 9.348448 8.016961 5.250819 5.199752 37 H 9.098598 9.414070 9.050785 5.696949 6.828779 38 H 10.984065 10.350251 10.832970 7.057771 8.936616 39 H 9.377550 8.349944 9.752988 4.964091 8.038099 40 H 7.067436 7.169670 7.724806 2.691301 5.585028 41 H 3.358316 5.064819 5.006088 3.154310 4.414027 42 H 3.376734 6.943997 5.221640 6.904317 5.947108 43 H 2.129375 6.934661 3.784789 6.532454 4.530394 44 H 2.971874 5.153341 2.541457 3.533678 2.451238 45 H 4.131009 4.682113 3.705326 2.395313 3.255532 46 H 4.353273 7.438465 6.391722 2.553101 3.054028 47 H 4.500957 8.579765 6.691610 3.837542 2.508617 48 H 3.199582 7.595487 5.774714 3.652754 2.478191 36 37 38 39 40 36 H 0.000000 37 H 2.263696 0.000000 38 H 4.686246 2.449370 0.000000 39 H 6.303976 4.943485 4.291451 0.000000 40 H 4.768684 4.285772 4.942301 2.466036 0.000000 41 H 8.176009 8.844884 10.138411 7.348749 5.423000 42 H 10.993690 12.213714 13.901014 11.567003 9.466484 43 H 9.610216 11.098944 13.062591 11.485909 9.182582 44 H 5.522609 6.719335 8.685095 7.983272 5.777334 45 H 4.826424 5.502912 7.206478 6.318617 4.272369 46 H 5.800071 6.802256 8.358609 6.287289 3.970767 47 H 5.429689 6.936714 8.818385 7.499629 5.132935 48 H 6.718213 8.072454 9.857070 7.990516 5.625094 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657503 6.246350 4.715467 0.000000 45 H 4.478288 7.181647 6.118511 1.767101 0.000000 46 H 3.371591 6.436956 6.187938 4.651610 4.331815 47 H 4.720293 6.816464 6.074751 4.766779 4.906351 48 H 3.315855 5.104036 4.705320 4.427657 4.776918 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389122 0.0704132 0.0657428 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6405678020 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6007159599 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= 0.000005 -0.000003 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 760. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 1270 732. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 760. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2403 1380. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000121 0.000005653 0.000002189 2 9 0.000002891 0.000004262 0.000001990 3 9 -0.000002709 -0.000002394 -0.000001262 4 8 -0.000001056 -0.000001323 -0.000000650 5 7 0.000004678 -0.000001262 0.000000088 6 7 0.000004535 -0.000003669 -0.000000808 7 7 0.000007364 -0.000003063 -0.000000292 8 7 -0.000001438 0.000001224 0.000000314 9 7 -0.000003659 -0.000007418 -0.000003335 10 6 0.000006225 -0.000004668 -0.000001047 11 6 0.000006418 -0.000000967 0.000000427 12 6 0.000003150 0.000000599 0.000000616 13 6 0.000000236 0.000000785 0.000000305 14 6 -0.000001120 0.000003160 0.000001071 15 6 -0.000004023 0.000003371 0.000000792 16 6 -0.000000927 0.000003181 0.000001097 17 6 -0.000000236 0.000004014 0.000001501 18 6 -0.000001092 0.000001686 0.000000550 19 6 -0.000003040 -0.000005977 -0.000002502 20 6 -0.000001629 -0.000000246 -0.000000294 21 6 -0.000000871 -0.000000024 -0.000000173 22 6 -0.000001495 -0.000001827 -0.000000857 23 6 -0.000002729 -0.000003941 -0.000001904 24 6 -0.000003408 -0.000004196 -0.000002161 25 6 -0.000002961 -0.000002330 -0.000001266 26 6 0.000000148 0.000000865 0.000000335 27 6 -0.000001291 -0.000000825 -0.000000443 28 6 -0.000001324 -0.000000731 -0.000000449 29 6 -0.000000076 0.000001042 0.000000388 30 6 0.000001342 0.000002735 0.000001256 31 6 0.000001479 0.000002589 0.000001192 32 1 0.000006549 -0.000006658 -0.000001746 33 1 0.000006823 0.000000881 0.000001168 34 1 -0.000001323 -0.000001182 -0.000000611 35 1 -0.000000106 0.000004728 0.000001812 36 1 0.000000120 0.000004817 0.000001863 37 1 0.000000169 0.000001547 0.000000615 38 1 -0.000000779 -0.000001713 -0.000000739 39 1 -0.000004405 -0.000005839 -0.000002778 40 1 -0.000003500 -0.000002524 -0.000001392 41 1 -0.000002270 -0.000002245 -0.000001144 42 1 -0.000000170 0.000001061 0.000000381 43 1 0.000002417 0.000004144 0.000001886 44 1 0.000004065 0.000002337 0.000001405 45 1 0.000003110 0.000000073 0.000000401 46 1 -0.000005023 0.000001760 0.000000059 47 1 -0.000004969 0.000005021 0.000001321 48 1 -0.000004212 0.000003488 0.000000830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007418 RMS 0.000002781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000203 RMS 0.000000029 Search for a local minimum. Step number 86 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 86 DE= 2.18D-11 DEPred=-2.57D-12 R=-8.48D+00 Trust test=-8.48D+00 RLast= 2.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 ITU= -1 1 1 -1 0 0 Eigenvalues --- 0.00206 0.00230 0.00289 0.00351 0.00691 Eigenvalues --- 0.00845 0.01138 0.01357 0.01687 0.01767 Eigenvalues --- 0.01825 0.01892 0.01959 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02241 Eigenvalues --- 0.02253 0.02257 0.02273 0.02282 0.02288 Eigenvalues --- 0.02301 0.02312 0.02318 0.02328 0.02544 Eigenvalues --- 0.02592 0.02666 0.03179 0.03832 0.04730 Eigenvalues --- 0.04836 0.04972 0.05387 0.05453 0.05593 Eigenvalues --- 0.05697 0.05948 0.05981 0.06545 0.06951 Eigenvalues --- 0.07558 0.08281 0.08470 0.09613 0.12748 Eigenvalues --- 0.14836 0.15531 0.15814 0.15900 0.15988 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16011 Eigenvalues --- 0.16027 0.16081 0.16173 0.16471 0.17131 Eigenvalues --- 0.19208 0.19501 0.20949 0.22052 0.22273 Eigenvalues --- 0.22824 0.22889 0.23136 0.23643 0.24054 Eigenvalues --- 0.24312 0.24671 0.24952 0.25003 0.25075 Eigenvalues --- 0.25281 0.25680 0.25844 0.26478 0.26567 Eigenvalues --- 0.29497 0.30036 0.30548 0.31312 0.32563 Eigenvalues --- 0.33691 0.34164 0.34846 0.34946 0.34996 Eigenvalues --- 0.35058 0.35125 0.35371 0.35847 0.35950 Eigenvalues --- 0.35989 0.36005 0.36044 0.36070 0.36182 Eigenvalues --- 0.36411 0.36496 0.36631 0.37264 0.38523 Eigenvalues --- 0.39232 0.40323 0.41512 0.42380 0.42925 Eigenvalues --- 0.43243 0.43855 0.46113 0.46262 0.46893 Eigenvalues --- 0.47065 0.47343 0.47635 0.48021 0.48324 Eigenvalues --- 0.48841 0.49480 0.50677 0.52192 0.52825 Eigenvalues --- 0.53509 0.53799 0.54588 0.55822 0.60192 Eigenvalues --- 0.63640 0.67535 1.29088 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-1.81291980D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.06412015D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003175 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 -0.00000 0.00000 -0.00000 -0.00000 3.27146 R2 3.23498 0.00000 0.00000 0.00000 0.00000 3.23498 R3 2.56207 -0.00000 0.00000 0.00000 0.00000 2.56207 R4 2.53989 0.00000 0.00000 -0.00000 -0.00000 2.53989 R5 2.65512 0.00000 0.00000 -0.00000 -0.00000 2.65512 R6 1.83791 0.00000 0.00000 0.00000 0.00000 1.83791 R7 2.54863 -0.00000 0.00000 0.00000 0.00000 2.54863 R8 2.53712 -0.00000 0.00000 0.00000 0.00000 2.53712 R9 2.72579 -0.00000 0.00000 -0.00000 -0.00000 2.72579 R10 2.49241 0.00000 0.00000 -0.00000 -0.00000 2.49241 R11 2.56234 -0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49187 0.00000 0.00000 -0.00000 -0.00000 2.49187 R13 2.45953 0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19096 -0.00000 0.00000 -0.00000 -0.00000 2.19096 R16 2.03606 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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 0.000032 0.000004 NO Predicted change in Energy=-1.176184D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902561 8.103163 6.706898 2 9 0 -1.698143 11.030766 3.033309 3 9 0 2.321058 9.169919 -0.074331 4 8 0 1.177345 8.315352 4.492192 5 7 0 1.079665 11.286623 4.980821 6 7 0 2.365381 11.070324 5.325894 7 7 0 2.158762 13.024919 4.211950 8 7 0 -0.480471 7.326288 6.511769 9 7 0 3.576954 4.014942 12.028663 10 6 0 2.968338 12.140031 4.844497 11 6 0 0.977432 12.448237 4.315436 12 6 0 0.046904 10.313787 5.240812 13 6 0 0.063489 9.133612 4.239443 14 6 0 -1.258090 8.319203 4.395839 15 6 0 -1.262397 7.089516 3.487066 16 6 0 -1.427846 7.895337 5.824284 17 6 0 -2.170509 7.374874 8.072265 18 6 0 -0.877182 7.027859 7.795472 19 6 0 2.820678 4.525116 11.313124 20 6 0 0.069115 6.385340 8.712503 21 6 0 -0.209283 6.270928 10.078631 22 6 0 0.686433 5.660006 10.934119 23 6 0 1.889787 5.153198 10.432594 24 6 0 2.181276 5.264692 9.070396 25 6 0 1.275637 5.875355 8.223215 26 6 0 0.192688 9.629690 2.811837 27 6 0 1.221295 9.171734 1.994939 28 6 0 1.317612 9.628085 0.693558 29 6 0 0.423885 10.533466 0.153337 30 6 0 -0.604502 11.000350 0.960155 31 6 0 -0.698088 10.542382 2.259009 32 1 0 4.029003 12.289405 4.960892 33 1 0 0.037752 12.824078 3.946387 34 1 0 0.992101 7.854252 5.328248 35 1 0 -2.085127 8.974987 4.125262 36 1 0 -2.727342 7.232233 8.981989 37 1 0 -1.127417 6.672871 10.482561 38 1 0 0.464621 5.578228 11.988081 39 1 0 3.110525 4.872027 8.683989 40 1 0 1.494777 5.956450 7.169153 41 1 0 1.937715 8.464934 2.381633 42 1 0 0.534349 10.864924 -0.868193 43 1 0 -1.329103 11.713524 0.596336 44 1 0 -0.907567 10.831508 5.209353 45 1 0 0.199080 9.920999 6.243255 46 1 0 -0.411926 6.452176 3.721640 47 1 0 -2.177886 6.517982 3.627584 48 1 0 -1.197575 7.387339 2.442092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849406 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647104 4.215477 4.784506 0.000000 5 N 5.382553 3.402129 5.619258 3.012765 0.000000 6 N 6.201809 4.665806 5.725027 3.113899 1.348677 7 N 7.487686 4.499061 5.767111 4.818894 2.185701 8 N 2.551103 5.225473 7.390822 2.793795 4.523503 9 N 9.328389 12.568406 13.214898 9.002779 10.430046 10 C 7.364258 5.127077 5.782336 4.237918 2.077012 11 C 6.297071 3.288126 5.641166 4.141491 1.342585 12 C 3.966814 2.903845 5.893297 2.414969 1.442428 13 C 3.993446 2.856099 4.868940 1.405029 2.493534 14 C 2.844636 3.066384 5.789338 2.437343 3.822680 15 C 3.752990 3.991143 5.463769 2.909518 5.033117 16 C 1.731180 4.206366 7.104400 2.955994 4.301147 17 C 1.711879 6.243377 9.474354 4.990947 5.951675 18 C 2.538391 6.274985 8.760762 4.097606 5.467045 19 C 8.171609 11.458558 12.308450 7.974430 9.425877 20 C 3.975452 7.546948 9.488603 4.771178 6.242534 21 C 4.688220 8.631878 10.857689 6.108249 7.266791 22 C 6.059644 9.846525 11.669510 6.985004 8.200927 23 C 6.749051 10.107841 11.256798 6.767212 8.246030 24 C 6.283983 9.205647 9.944666 5.592348 7.362189 25 C 4.971888 7.896629 8.988678 4.459123 6.311366 26 C 5.204070 2.363748 3.615427 2.349602 2.869956 27 C 6.352212 3.613493 2.343365 2.640378 3.661736 28 C 7.503033 4.066538 1.344051 4.021512 4.603042 29 C 7.740852 3.611724 2.347415 4.930862 4.929696 30 C 6.833727 2.344130 3.602713 4.781159 4.368539 31 C 5.531113 1.355791 4.055043 3.669335 3.335050 32 H 8.283703 6.172516 6.164555 4.913729 3.115215 33 H 6.209098 2.657632 5.893432 4.682434 2.125889 34 H 4.138964 4.753357 5.717077 0.972583 3.451020 35 H 2.844842 2.359734 6.090077 3.348653 4.011427 36 H 2.442388 7.132664 10.547886 6.047975 6.851330 37 H 4.410499 8.649182 11.383111 6.625269 7.511795 38 H 6.753081 10.704936 12.721965 8.011752 9.059014 39 H 7.106780 9.642797 9.787916 5.758891 7.680162 40 H 4.915143 7.283449 7.967257 3.582080 5.776838 41 H 6.501313 4.497515 2.583741 2.248332 3.931153 42 H 8.764798 4.498138 2.587583 5.970553 5.889497 43 H 7.269763 2.557575 4.499266 5.745220 5.020769 44 H 3.696824 2.323765 6.411101 3.345478 2.051450 45 H 3.624868 3.890346 6.706624 2.569305 2.057692 46 H 4.223835 4.805377 5.409688 2.567286 5.213661 47 H 3.538379 4.576957 6.401362 3.903288 5.931511 48 H 4.648436 3.724872 4.678755 3.271752 5.180288 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850050 6.687983 0.000000 9 N 9.806805 12.012159 7.606828 0.000000 10 C 1.318929 1.355934 6.151927 10.862768 0.000000 11 C 2.201379 1.318640 5.760531 11.720573 2.082932 12 C 2.440272 3.587302 3.289166 9.910178 3.467998 13 C 3.198428 4.419637 2.953943 9.960781 4.224073 14 C 4.643621 5.818286 2.463277 10.008212 5.715131 15 C 5.691125 6.889034 3.133097 10.287429 6.726771 16 C 4.971671 6.463435 1.301527 8.865653 6.189011 17 C 6.463219 8.097384 2.300812 7.744389 7.715760 18 C 5.740606 7.617304 1.376347 6.843749 7.044898 19 C 8.882227 11.095560 6.465072 1.159408 9.992590 20 C 6.220212 8.288885 2.455740 5.377791 7.515546 21 C 7.228528 9.254295 3.729589 4.819511 8.481734 22 C 7.971361 10.079546 4.867786 3.501339 9.180485 23 C 7.830514 10.036570 5.070829 2.586426 9.011433 24 C 6.910902 9.155662 4.228670 3.501590 8.108513 25 C 6.047290 8.245388 2.849240 4.820646 7.316224 26 C 3.621672 4.165735 4.410023 11.310549 4.258845 27 C 4.001105 4.543238 5.167537 11.524637 4.470227 28 C 4.963508 4.962368 6.510219 12.848992 5.124945 29 C 5.550944 5.068479 7.178685 13.908859 5.573355 30 C 5.280605 4.723207 6.658418 13.740173 5.399276 31 C 4.366847 4.258938 5.336346 12.503183 4.762343 32 H 2.094521 2.144691 6.882812 10.891486 1.077437 33 H 3.224369 2.146985 6.088960 12.467959 3.140519 34 H 3.497002 5.416919 1.961616 8.143545 4.744199 35 H 5.063495 5.866861 3.314897 10.914438 6.006023 36 H 7.350769 8.954468 3.340548 7.705669 8.581730 37 H 7.624202 9.511470 4.075866 5.620153 8.857360 38 H 8.840856 10.899153 5.825711 3.483120 10.017816 39 H 7.088789 9.347440 4.861809 3.484106 8.221058 40 H 5.505203 7.690850 2.492030 5.632029 6.768462 41 H 3.954698 4.918576 4.919569 10.749638 4.542491 42 H 6.462321 5.754316 8.247160 14.916722 6.339167 43 H 6.035864 5.192073 7.413526 14.629958 6.057788 44 H 3.283718 3.899774 3.763677 10.633884 4.107066 45 H 2.618275 4.195340 2.695629 8.930984 3.814370 46 H 5.622665 7.074588 2.924652 9.531941 6.711088 47 H 6.652019 7.841443 3.442833 10.486253 7.718286 48 H 5.880081 6.795565 4.132824 11.228158 6.761247 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439157 1.547846 0.000000 14 C 4.696056 2.528904 1.560222 0.000000 15 C 5.866764 3.896899 2.549975 1.529057 0.000000 16 C 5.365714 2.892098 2.503823 1.499645 2.477762 17 C 7.054240 4.644487 4.772257 3.903893 4.682964 18 C 6.703039 4.263514 4.238443 3.656524 4.326032 19 C 10.730378 8.836035 8.881288 8.881457 9.192107 20 C 7.544398 5.242693 5.249885 4.912727 5.438196 21 C 8.531228 6.309900 6.508877 6.131032 6.725166 22 C 9.485342 7.381086 7.567872 7.321312 7.829434 23 C 9.563973 7.548675 7.585128 7.508337 7.869304 24 C 8.698402 6.686900 6.541535 6.558260 6.808997 25 C 7.652609 5.486729 5.287341 5.200093 5.508803 26 C 3.289505 2.527679 1.516853 2.516186 3.004278 27 C 4.022393 3.635818 2.525820 3.555064 3.568026 28 C 4.602931 4.770996 3.793498 4.696200 4.572140 29 C 4.614741 5.106151 4.334252 5.072556 5.081151 30 C 3.982061 4.384030 3.832056 4.406773 4.702417 31 C 3.266273 3.081950 2.546910 3.134034 3.707945 32 H 3.123128 4.454047 5.119064 6.635898 7.563724 33 H 1.077244 2.824390 3.702173 4.709046 5.898014 34 H 4.704327 2.636353 1.919526 2.479703 3.009574 35 H 4.634533 2.753615 2.157487 1.089612 2.153875 36 H 7.918886 5.584696 5.822004 4.936900 5.688639 37 H 8.707392 6.489318 6.815426 6.306796 7.009192 38 H 10.311618 8.253826 8.534814 8.253655 8.805330 39 H 9.001849 7.131199 6.870191 7.025386 7.144768 40 H 7.110178 4.980083 4.552598 4.566416 4.737469 41 H 4.530832 3.894654 2.722372 3.780401 3.654377 42 H 5.438126 6.153154 5.413603 6.115846 6.037408 43 H 4.437524 5.042204 4.676269 5.095359 5.453643 44 H 2.639341 1.086296 2.183238 2.663898 4.134572 45 H 3.272499 1.087351 2.157226 2.846409 4.213050 46 H 6.183499 4.174979 2.772046 2.157853 1.088361 47 H 6.752562 4.686185 3.498521 2.163477 1.088354 48 H 5.818312 4.236232 2.805391 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715939 6.598199 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714135 3.015063 2.496367 3.708436 1.398893 22 C 5.964671 4.392391 3.763910 2.446757 2.417182 23 C 6.305754 5.195478 4.257332 1.427018 2.791367 24 C 5.521169 4.938337 3.753446 2.446555 2.417678 25 C 4.140533 3.761285 2.479084 3.709155 1.398279 26 C 3.835224 6.192011 5.722828 10.258405 6.734904 27 C 4.828149 7.187972 6.530390 10.534593 7.363232 28 C 6.071598 8.466951 7.874990 11.877486 8.739429 29 C 6.522904 8.911622 8.507896 12.899059 9.517990 30 C 5.829130 8.135021 7.910537 12.682448 9.047153 31 C 4.500064 6.781967 6.560211 11.426556 7.714738 32 H 7.059071 8.501011 7.732357 10.104210 8.038238 33 H 5.474209 7.182834 7.017743 11.440553 8.010879 34 H 2.470604 4.214444 3.203801 7.088412 3.802997 35 H 2.117625 4.259870 4.326763 9.774130 5.691204 36 H 3.478433 1.076107 2.207416 6.598727 2.934284 37 H 4.825374 2.718525 2.721963 4.570573 2.155799 38 H 6.851483 5.050293 4.634634 2.667511 3.396655 39 H 6.157526 5.876033 4.619402 2.667716 3.397220 40 H 3.756286 4.032600 2.677010 4.580308 2.144386 41 H 4.848019 7.102748 6.268850 9.801699 6.920715 42 H 7.580100 9.971385 9.579905 13.921385 10.586447 43 H 6.474546 8.684548 8.601584 13.555200 9.809013 44 H 3.044657 4.662575 4.599639 9.535534 5.744073 45 H 2.631679 3.929756 3.455137 7.854419 4.314505 46 H 2.745163 4.782460 4.140529 8.473129 5.014437 47 H 2.699102 4.526534 4.395804 9.382146 5.560846 48 H 3.427872 5.713634 5.374994 10.150560 6.475072 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782773 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015557 9.053929 8.999725 7.885256 6.674640 27 C 8.706740 9.619109 9.369607 8.139327 7.047020 28 C 10.083725 11.000596 10.733164 9.484542 8.413113 29 C 10.820425 11.834053 11.694412 10.505349 9.356624 30 C 10.279603 11.387087 11.407794 10.316703 9.085843 31 C 8.923606 10.050474 10.126593 9.085139 7.826141 32 H 8.965287 9.528963 9.243441 8.345580 7.704791 33 H 8.978264 10.028615 10.214857 9.380538 8.252779 34 H 5.149406 6.027764 5.844303 4.703577 3.518133 35 H 6.802450 8.064191 8.377854 7.511514 6.139680 36 H 2.909871 4.235159 5.267306 5.289005 4.294263 37 H 1.080595 2.125994 3.378671 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399720 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136478 1.079651 41 H 8.286558 9.087262 8.705622 7.418923 6.424044 42 H 11.894989 12.899957 12.734552 11.526081 10.397068 43 H 10.990440 12.148137 12.253616 11.212489 9.951792 44 H 6.707932 7.877703 8.206743 7.445673 6.197838 45 H 5.310357 6.355924 6.568178 5.796812 4.631031 46 H 6.362802 7.338513 7.212636 6.061683 4.841979 47 H 6.749255 7.894675 8.044672 7.085001 5.784428 48 H 7.780734 8.868353 8.852757 7.736710 6.467167 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390003 2.373276 2.711019 2.385951 1.380404 32 H 5.139050 5.138090 5.713528 6.260415 6.255952 33 H 3.393424 4.306802 4.736382 4.447835 3.557536 34 H 3.181755 3.591551 4.973207 5.854978 5.614919 35 H 2.709642 3.938199 4.876654 4.949766 4.038842 36 H 7.234995 8.256650 9.528895 9.938485 9.113450 37 H 8.326192 9.154262 10.513612 11.135691 10.472667 38 H 10.034527 10.646536 12.028931 12.830324 12.335217 39 H 8.101314 8.173131 9.470037 10.584987 10.536384 40 H 5.845881 6.097978 7.446181 8.444973 8.270403 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898795 4.197543 5.176104 5.236879 4.263338 45 H 3.443767 4.433341 5.668866 6.124766 5.451779 46 H 3.360044 3.611774 4.716671 5.485281 5.324357 47 H 3.995971 4.611113 5.522658 5.913013 5.448150 48 H 2.664147 3.038905 3.795323 4.214932 3.949901 31 32 33 34 35 31 C 0.000000 32 H 5.718185 0.000000 33 H 2.931696 4.152732 0.000000 34 H 4.416221 5.387791 5.245902 0.000000 35 H 2.804194 7.004729 4.399331 3.488919 0.000000 36 H 7.763596 9.348390 8.016967 5.250809 5.199753 37 H 9.098585 9.413976 9.050776 5.696926 6.828778 38 H 10.984059 10.350173 10.832977 7.057754 8.936616 39 H 9.377570 8.350003 9.753047 4.964110 8.038101 40 H 7.067456 7.169730 7.724860 2.691332 5.585029 41 H 3.358316 5.064844 5.006042 3.154307 4.414028 42 H 3.376734 6.944062 5.221597 6.904315 5.947109 43 H 2.129375 6.934717 3.784768 6.532455 4.530395 44 H 2.971869 5.153340 2.541465 3.533685 2.451239 45 H 4.131010 4.682105 3.705334 2.395321 3.255524 46 H 4.353271 7.438470 6.391703 2.553096 3.054028 47 H 4.500955 8.579772 6.691601 3.837537 2.508617 48 H 3.199579 7.595506 5.774692 3.652750 2.478192 36 37 38 39 40 36 H 0.000000 37 H 2.263706 0.000000 38 H 4.686251 2.449371 0.000000 39 H 6.303972 4.943486 4.291451 0.000000 40 H 4.768678 4.285771 4.942301 2.466038 0.000000 41 H 8.176002 8.844861 10.138388 7.348752 5.423009 42 H 10.993688 12.213698 13.901000 11.567009 9.466492 43 H 9.610214 11.098933 13.062586 11.485927 9.182599 44 H 5.522603 6.719325 8.685102 7.983331 5.777392 45 H 4.826393 5.502876 7.206469 6.318687 4.272442 46 H 5.800079 6.802256 8.358598 6.287244 3.970719 47 H 5.429706 6.936728 8.818384 7.499579 5.132882 48 H 6.718222 8.072456 9.857063 7.990481 5.625061 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517424 0.000000 44 H 4.657500 6.246344 4.715462 0.000000 45 H 4.478292 7.181650 6.118512 1.767102 0.000000 46 H 3.371591 6.436953 6.187934 4.651613 4.331813 47 H 4.720295 6.816461 6.074747 4.766782 4.906345 48 H 3.315857 5.104033 4.705315 4.427657 4.776915 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389120 0.0704131 0.0657429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6404107600 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6005589223 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= -0.000008 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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2558. Iteration 1 A*A^-1 deviation from orthogonality is 3.65D-15 for 2683 2666. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 1301 829. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000093 0.000005637 0.000002175 2 9 0.000002896 0.000004274 0.000001984 3 9 -0.000002674 -0.000002414 -0.000001283 4 8 -0.000001017 -0.000001301 -0.000000702 5 7 0.000004818 -0.000001281 0.000000093 6 7 0.000004587 -0.000003728 -0.000000891 7 7 0.000007448 -0.000003025 -0.000000239 8 7 -0.000001486 0.000001265 0.000000343 9 7 -0.000003619 -0.000007426 -0.000003287 10 6 0.000006126 -0.000004657 -0.000001069 11 6 0.000006336 -0.000000947 0.000000483 12 6 0.000003092 0.000000547 0.000000618 13 6 0.000000231 0.000000734 0.000000331 14 6 -0.000001083 0.000003215 0.000001081 15 6 -0.000004040 0.000003359 0.000000795 16 6 -0.000000887 0.000003135 0.000001124 17 6 -0.000000242 0.000003960 0.000001477 18 6 -0.000001082 0.000001715 0.000000531 19 6 -0.000003238 -0.000005852 -0.000002704 20 6 -0.000001630 -0.000000243 -0.000000333 21 6 -0.000000859 -0.000000065 -0.000000111 22 6 -0.000001362 -0.000001903 -0.000000893 23 6 -0.000002690 -0.000003966 -0.000001864 24 6 -0.000003401 -0.000004206 -0.000001995 25 6 -0.000002911 -0.000002333 -0.000001256 26 6 0.000000133 0.000000885 0.000000387 27 6 -0.000001225 -0.000000858 -0.000000498 28 6 -0.000001425 -0.000000667 -0.000000411 29 6 -0.000000023 0.000001016 0.000000382 30 6 0.000001394 0.000002727 0.000001215 31 6 0.000001413 0.000002640 0.000001181 32 1 0.000006537 -0.000006668 -0.000001771 33 1 0.000006792 0.000000911 0.000001182 34 1 -0.000001339 -0.000001219 -0.000000562 35 1 -0.000000124 0.000004746 0.000001805 36 1 0.000000107 0.000004845 0.000001864 37 1 0.000000141 0.000001525 0.000000620 38 1 -0.000000799 -0.000001714 -0.000000768 39 1 -0.000004421 -0.000005805 -0.000002785 40 1 -0.000003483 -0.000002514 -0.000001391 41 1 -0.000002282 -0.000002254 -0.000001153 42 1 -0.000000183 0.000001063 0.000000402 43 1 0.000002419 0.000004148 0.000001893 44 1 0.000004052 0.000002329 0.000001381 45 1 0.000003106 0.000000101 0.000000414 46 1 -0.000005014 0.000001761 0.000000065 47 1 -0.000004963 0.000005015 0.000001316 48 1 -0.000004222 0.000003494 0.000000823 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007448 RMS 0.000002781 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 0.000000026 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= 6.82D-12 DEPred=-1.18D-11 R=-5.80D-01 Trust test=-5.80D-01 RLast= 9.99D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 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 0.00235 0.00307 0.00354 0.00691 Eigenvalues --- 0.00845 0.01142 0.01361 0.01688 0.01771 Eigenvalues --- 0.01829 0.01897 0.01960 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02242 Eigenvalues --- 0.02253 0.02257 0.02273 0.02282 0.02289 Eigenvalues --- 0.02301 0.02312 0.02318 0.02328 0.02554 Eigenvalues --- 0.02593 0.02674 0.03179 0.03855 0.04733 Eigenvalues --- 0.04837 0.04979 0.05388 0.05457 0.05594 Eigenvalues --- 0.05697 0.05964 0.05990 0.06551 0.07015 Eigenvalues --- 0.07567 0.08308 0.08492 0.09611 0.12759 Eigenvalues --- 0.14862 0.15569 0.15843 0.15900 0.15990 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16013 Eigenvalues --- 0.16027 0.16082 0.16173 0.16488 0.17132 Eigenvalues --- 0.19221 0.19506 0.20935 0.22053 0.22275 Eigenvalues --- 0.22848 0.22901 0.23142 0.23646 0.24050 Eigenvalues --- 0.24300 0.24678 0.24951 0.25005 0.25080 Eigenvalues --- 0.25281 0.25676 0.25854 0.26513 0.26592 Eigenvalues --- 0.29543 0.30033 0.30572 0.31341 0.32566 Eigenvalues --- 0.33708 0.34141 0.34855 0.34952 0.34996 Eigenvalues --- 0.35064 0.35126 0.35371 0.35849 0.35950 Eigenvalues --- 0.35989 0.36005 0.36045 0.36072 0.36184 Eigenvalues --- 0.36410 0.36495 0.36632 0.37271 0.38511 Eigenvalues --- 0.39261 0.40326 0.41507 0.42386 0.42933 Eigenvalues --- 0.43253 0.43883 0.46116 0.46257 0.46924 Eigenvalues --- 0.47096 0.47342 0.47636 0.48027 0.48332 Eigenvalues --- 0.48840 0.49490 0.50683 0.52202 0.52827 Eigenvalues --- 0.53548 0.53826 0.54599 0.55824 0.60194 Eigenvalues --- 0.63664 0.67505 1.29122 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-1.85732992D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.69533482D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003952 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 -0.00000 0.00000 0.00000 0.00000 3.27146 R2 3.23498 -0.00000 0.00000 -0.00000 -0.00000 3.23498 R3 2.56207 -0.00000 0.00000 -0.00000 -0.00000 2.56207 R4 2.53989 0.00000 0.00000 0.00000 0.00000 2.53989 R5 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R6 1.83791 0.00000 0.00000 0.00000 0.00000 1.83791 R7 2.54863 -0.00000 0.00000 -0.00000 -0.00000 2.54863 R8 2.53712 0.00000 0.00000 -0.00000 -0.00000 2.53712 R9 2.72579 0.00000 0.00000 0.00000 0.00000 2.72579 R10 2.49241 0.00000 0.00000 0.00000 0.00000 2.49241 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49187 0.00000 0.00000 0.00000 0.00000 2.49187 R13 2.45953 0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60092 -0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19096 0.00000 0.00000 0.00000 0.00000 2.19096 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92501 -0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 -0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05480 -0.00000 0.00000 -0.00000 -0.00000 2.05480 R21 2.94839 -0.00000 0.00000 -0.00000 -0.00000 2.94839 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05907 0.00000 0.00000 0.00000 0.00000 2.05907 R26 2.05670 0.00000 0.00000 -0.00000 -0.00000 2.05670 R27 2.05669 -0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58397 -0.00000 0.00000 0.00000 0.00000 2.58397 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69667 -0.00000 0.00000 -0.00000 -0.00000 2.69667 R33 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R34 2.64236 0.00000 0.00000 -0.00000 -0.00000 2.64236 R35 2.60987 -0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64087 -0.00000 0.00000 -0.00000 -0.00000 2.64087 R40 2.61221 0.00000 0.00000 0.00000 0.00000 2.61221 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62874 0.00000 0.00000 -0.00000 -0.00000 2.62874 R44 2.62672 0.00000 0.00000 -0.00000 -0.00000 2.62672 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 -0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85433 0.00000 0.00000 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-0.00917 D103 -0.00150 0.00000 0.00000 -0.00000 -0.00000 -0.00150 D104 3.13875 0.00000 0.00000 -0.00000 -0.00000 3.13875 D105 0.02865 0.00000 0.00000 -0.00000 -0.00000 0.02865 D106 -3.13394 -0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11940 0.00000 0.00000 -0.00000 -0.00000 -3.11940 D108 0.00120 -0.00000 0.00000 0.00000 0.00000 0.00120 D109 3.14133 0.00000 0.00000 -0.00000 -0.00000 3.14133 D110 -0.00129 0.00000 0.00000 -0.00000 -0.00000 -0.00129 D111 0.00109 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D112 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D113 -3.13827 -0.00000 0.00000 0.00000 0.00000 -3.13827 D114 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D115 0.00435 -0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D117 -0.00453 -0.00000 0.00000 0.00000 0.00000 -0.00453 D118 3.13423 0.00000 0.00000 0.00000 0.00000 3.13423 D119 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12265 -0.00000 0.00000 0.00000 0.00000 3.12265 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 0.00000 0.00000 -0.01617 D124 -3.13695 0.00000 0.00000 -0.00000 -0.00000 -3.13695 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 0.000040 0.000004 NO Predicted change in Energy=-1.628134D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902576 8.103127 6.706884 2 9 0 -1.698123 11.030784 3.033334 3 9 0 2.321038 9.169916 -0.074346 4 8 0 1.177341 8.315322 4.492176 5 7 0 1.079686 11.286605 4.980814 6 7 0 2.365416 11.070288 5.325829 7 7 0 2.158764 13.024916 4.211949 8 7 0 -0.480472 7.326291 6.511771 9 7 0 3.576960 4.014996 12.028693 10 6 0 2.968360 12.140005 4.844438 11 6 0 0.977435 12.448238 4.315467 12 6 0 0.046929 10.313769 5.240817 13 6 0 0.063494 9.133599 4.239441 14 6 0 -1.258093 8.319204 4.395838 15 6 0 -1.262420 7.089523 3.487058 16 6 0 -1.427850 7.895331 5.824281 17 6 0 -2.170525 7.374839 8.072252 18 6 0 -0.877190 7.027846 7.795468 19 6 0 2.820682 4.525158 11.313147 20 6 0 0.069109 6.385339 8.712505 21 6 0 -0.209314 6.270889 10.078625 22 6 0 0.686405 5.659980 10.934119 23 6 0 1.889787 5.153224 10.432610 24 6 0 2.181301 5.264754 9.070421 25 6 0 1.275658 5.875404 8.223233 26 6 0 0.192690 9.629687 2.811838 27 6 0 1.221287 9.171726 1.994930 28 6 0 1.317602 9.628087 0.693553 29 6 0 0.423883 10.533484 0.153345 30 6 0 -0.604494 11.000373 0.960173 31 6 0 -0.698078 10.542395 2.259024 32 1 0 4.029031 12.289367 4.960794 33 1 0 0.037742 12.824097 3.946465 34 1 0 0.992100 7.854228 5.328236 35 1 0 -2.085124 8.974999 4.125269 36 1 0 -2.727364 7.232186 8.981970 37 1 0 -1.127469 6.672791 10.482545 38 1 0 0.464574 5.578174 11.988075 39 1 0 3.110571 4.872129 8.684025 40 1 0 1.494819 5.956527 7.169177 41 1 0 1.937700 8.464913 2.381613 42 1 0 0.534345 10.864951 -0.868183 43 1 0 -1.329088 11.713560 0.596364 44 1 0 -0.907541 10.831492 5.209377 45 1 0 0.199120 9.920974 6.243256 46 1 0 -0.411954 6.452172 3.721623 47 1 0 -2.177914 6.517999 3.627577 48 1 0 -1.197600 7.387353 2.442085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849418 0.000000 3 F 8.626080 5.410560 0.000000 4 O 4.647115 4.215477 4.784506 0.000000 5 N 5.382589 3.402109 5.619250 3.012777 0.000000 6 N 6.201862 4.665773 5.724969 3.113893 1.348677 7 N 7.487714 4.499030 5.767122 4.818920 2.185701 8 N 2.551103 5.225463 7.390829 2.793795 4.523496 9 N 9.328389 12.568383 13.214919 9.002781 10.430018 10 C 7.364304 5.127039 5.782291 4.237928 2.077012 11 C 6.297091 3.288107 5.641199 4.141520 1.342585 12 C 3.966846 2.903842 5.893296 2.414970 1.442428 13 C 3.993459 2.856098 4.868940 1.405029 2.493535 14 C 2.844634 3.066383 5.789339 2.437342 3.822679 15 C 3.752970 3.991145 5.463772 2.909515 5.033117 16 C 1.731180 4.206364 7.104402 2.955997 4.301153 17 C 1.711879 6.243380 9.474360 4.990958 5.951704 18 C 2.538391 6.274979 8.760771 4.097613 5.467053 19 C 8.171609 11.458537 12.308470 7.974432 9.425852 20 C 3.975452 7.546936 9.488615 4.771183 6.242531 21 C 4.688219 8.631876 10.857710 6.108267 7.266816 22 C 6.059643 9.846518 11.669533 6.985019 8.200940 23 C 6.749051 10.107823 11.256816 6.767215 8.246011 24 C 6.283985 9.205620 9.944676 5.592336 7.362141 25 C 4.971891 7.896604 8.988684 4.459109 6.311322 26 C 5.204079 2.363748 3.615427 2.349602 2.869947 27 C 6.352217 3.613493 2.343365 2.640379 3.661730 28 C 7.503036 4.066538 1.344051 4.021513 4.603030 29 C 7.740855 3.611725 2.347415 4.930862 4.929678 30 C 6.833733 2.344130 3.602713 4.781159 4.368517 31 C 5.531121 1.355791 4.055043 3.669335 3.335031 32 H 8.283755 6.172473 6.164484 4.913733 3.115215 33 H 6.209101 2.657632 5.893505 4.682471 2.125890 34 H 4.138976 4.753354 5.717080 0.972583 3.451026 35 H 2.844841 2.359734 6.090076 3.348652 4.011422 36 H 2.442387 7.132668 10.547892 6.047988 6.851365 37 H 4.410496 8.649190 11.383136 6.625298 7.511848 38 H 6.753078 10.704934 12.721992 8.011774 9.059043 39 H 7.106783 9.642762 9.787921 5.758867 7.680089 40 H 4.915149 7.283417 7.967254 3.582044 5.776764 41 H 6.501317 4.497515 2.583740 2.248333 3.931155 42 H 8.764801 4.498138 2.587584 5.970553 5.889478 43 H 7.269769 2.557575 4.499266 5.745220 5.020745 44 H 3.696846 2.323769 6.411107 3.345478 2.051448 45 H 3.624919 3.890348 6.706618 2.569302 2.057694 46 H 4.223817 4.805378 5.409692 2.567283 5.213665 47 H 3.538346 4.576959 6.401365 3.903286 5.931510 48 H 4.648417 3.724874 4.678757 3.271749 5.180284 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850057 6.687980 0.000000 9 N 9.806802 12.012136 7.606830 0.000000 10 C 1.318929 1.355934 6.151933 10.862765 0.000000 11 C 2.201379 1.318640 5.760520 11.720536 2.082932 12 C 2.440272 3.587302 3.289149 9.910142 3.467998 13 C 3.198413 4.419645 2.953938 9.960773 4.224067 14 C 4.643615 5.818286 2.463279 10.008217 5.715126 15 C 5.691112 6.889039 3.133112 10.287460 6.726763 16 C 4.971687 6.463440 1.301527 8.865655 6.189023 17 C 6.463276 8.097410 2.300812 7.744389 7.715810 18 C 5.740640 7.617314 1.376348 6.843749 7.044927 19 C 8.882228 11.095542 6.465074 1.159408 9.992592 20 C 6.220237 8.288887 2.455740 5.377792 7.515569 21 C 7.228591 9.254327 3.729591 4.819511 8.481795 22 C 7.971413 10.079568 4.867788 3.501338 9.180536 23 C 7.830522 10.036558 5.070831 2.586426 9.011441 24 C 6.910867 9.155619 4.228671 3.501590 8.108480 25 C 6.047259 8.245350 2.849240 4.820647 7.316195 26 C 3.621632 4.165735 4.410021 11.310546 4.258815 27 C 4.001057 4.543250 5.167540 11.524646 4.470195 28 C 4.963450 4.962370 6.510223 12.849003 5.124898 29 C 5.550883 5.068463 7.178686 13.908863 5.573296 30 C 5.280549 4.723179 6.658416 13.740167 5.399219 31 C 4.366801 4.258917 5.336341 12.503172 4.762299 32 H 2.094521 2.144691 6.882824 10.891500 1.077437 33 H 3.224369 2.146985 6.088942 12.467908 3.140519 34 H 3.497004 5.416938 1.961618 8.143545 4.744211 35 H 5.063485 5.866850 3.314896 10.914437 6.006011 36 H 7.350837 8.954500 3.340548 7.705669 8.581791 37 H 7.624300 9.511530 4.075870 5.620151 8.857454 38 H 8.840930 10.899192 5.825713 3.483119 10.017890 39 H 7.088717 9.347370 4.861809 3.484107 8.220989 40 H 5.505127 7.690783 2.492030 5.632028 6.768392 41 H 3.954659 4.918601 4.919575 10.749655 4.542474 42 H 6.462257 5.754297 8.247162 14.916728 6.339103 43 H 6.035809 5.192035 7.413522 14.629946 6.057727 44 H 3.283722 3.899768 3.763649 10.633834 4.107066 45 H 2.618288 4.195339 2.695612 8.930938 3.814378 46 H 5.622656 7.074601 2.924672 9.531981 6.711087 47 H 6.652010 7.841444 3.442850 10.486293 7.718279 48 H 5.880057 6.795566 4.132837 11.228190 6.761229 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439172 1.547847 0.000000 14 C 4.696059 2.528905 1.560222 0.000000 15 C 5.866774 3.896899 2.549975 1.529058 0.000000 16 C 5.365714 2.892101 2.503824 1.499645 2.477762 17 C 7.054252 4.644506 4.772266 3.903892 4.682955 18 C 6.703036 4.263511 4.238445 3.656525 4.326038 19 C 10.730345 8.836001 8.881280 8.881462 9.192136 20 C 7.544385 5.242678 5.249883 4.912730 5.438211 21 C 8.531237 6.309907 6.508887 6.131036 6.725173 22 C 9.485342 7.381082 7.567878 7.321316 7.829447 23 C 9.563946 7.548646 7.585122 7.508341 7.869330 24 C 8.698352 6.686849 6.541516 6.558263 6.809033 25 C 7.652563 5.486680 5.287322 5.200097 5.508836 26 C 3.289523 2.527678 1.516853 2.516186 3.004279 27 C 4.022423 3.635817 2.525820 3.555064 3.568027 28 C 4.602958 4.770994 3.793498 4.696201 4.572143 29 C 4.614755 5.106148 4.334252 5.072557 5.081154 30 C 3.982061 4.384027 3.832056 4.406774 4.702421 31 C 3.266272 3.081947 2.546909 3.134034 3.707948 32 H 3.123128 4.454047 5.119053 6.635891 7.563711 33 H 1.077244 2.824390 3.702199 4.709053 5.898035 34 H 4.704343 2.636348 1.919524 2.479705 3.009580 35 H 4.634526 2.753616 2.157486 1.089612 2.153875 36 H 7.918901 5.584718 5.822014 4.936899 5.688627 37 H 8.707426 6.489348 6.815448 6.306801 7.009188 38 H 10.311631 8.253834 8.534826 8.253659 8.805338 39 H 9.001778 7.131130 6.870162 7.025389 7.144812 40 H 7.110110 4.980011 4.552564 4.566419 4.737515 41 H 4.530870 3.894654 2.722373 3.780401 3.654377 42 H 5.438139 6.153150 5.413603 6.115847 6.037412 43 H 4.437513 5.042200 4.676269 5.095360 5.453647 44 H 2.639332 1.086296 2.183238 2.663893 4.134569 45 H 3.272493 1.087351 2.157227 2.846417 4.213056 46 H 6.183516 4.174980 2.772046 2.157853 1.088361 47 H 6.752567 4.686186 3.498521 2.163478 1.088354 48 H 5.818324 4.236232 2.805391 2.165446 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715940 6.598199 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714137 3.015061 2.496367 3.708436 1.398893 22 C 5.964672 4.392389 3.763910 2.446757 2.417182 23 C 6.305755 5.195478 4.257333 1.427018 2.791368 24 C 5.521170 4.938339 3.753447 2.446555 2.417678 25 C 4.140535 3.761287 2.479085 3.709155 1.398278 26 C 3.835225 6.192017 5.722830 10.258402 6.734904 27 C 4.828151 7.187979 6.530396 10.534602 7.363239 28 C 6.071600 8.466957 7.874996 11.877496 8.739436 29 C 6.522905 8.911626 8.507899 12.899063 9.517994 30 C 5.829130 8.135024 7.910537 12.682442 9.047151 31 C 4.500064 6.781971 6.560210 11.426546 7.714733 32 H 7.059087 8.501073 7.732398 10.104229 8.038275 33 H 5.474202 7.182825 7.017724 11.440505 8.010851 34 H 2.470609 4.214456 3.203809 7.088412 3.803003 35 H 2.117625 4.259868 4.326762 9.774129 5.691203 36 H 3.478433 1.076107 2.207416 6.598728 2.934284 37 H 4.825376 2.718520 2.721964 4.570572 2.155799 38 H 6.851485 5.050290 4.634634 2.667511 3.396655 39 H 6.157527 5.876036 4.619403 2.667716 3.397221 40 H 3.756288 4.032605 2.677012 4.580307 2.144386 41 H 4.848021 7.102756 6.268859 9.801715 6.920726 42 H 7.580101 9.971388 9.579909 13.921391 10.586451 43 H 6.474546 8.684550 8.601583 13.555189 9.809008 44 H 3.044647 4.662578 4.599621 9.535487 5.744043 45 H 2.631692 3.929790 3.455140 7.854376 4.314488 46 H 2.745164 4.782453 4.140539 8.473167 5.014459 47 H 2.699101 4.526518 4.395810 9.382183 5.560864 48 H 3.427872 5.713625 5.374999 10.150590 6.475087 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421629 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015568 9.053937 8.999723 7.885244 6.674627 27 C 8.706756 9.619125 9.369615 8.139326 7.047017 28 C 10.083741 11.000613 10.733174 9.484543 8.413113 29 C 10.820437 11.834064 11.694416 10.505345 9.356619 30 C 10.279609 11.387091 11.407789 10.316690 9.085831 31 C 8.923610 10.050475 10.126584 9.085122 7.826125 32 H 8.965369 9.529036 9.243466 8.345557 7.704770 33 H 8.978249 10.028591 10.214814 9.380481 8.252728 34 H 5.149423 6.027778 5.844305 4.703565 3.518119 35 H 6.802450 8.064190 8.377853 7.511512 6.139678 36 H 2.909867 4.235156 5.267307 5.289008 4.294267 37 H 1.080595 2.125993 3.378670 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399719 3.862673 39 H 3.863039 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286580 9.087285 8.705637 7.418928 6.424046 42 H 11.895001 12.899968 12.734558 11.526079 10.397065 43 H 10.990443 12.148137 12.253607 11.212473 9.951778 44 H 6.707921 7.877682 8.206700 7.445614 6.197781 45 H 5.310367 6.355920 6.568141 5.796748 4.630969 46 H 6.362814 7.338533 7.212671 6.061730 4.842023 47 H 6.749257 7.894687 8.044705 7.085049 5.784474 48 H 7.780742 8.868367 8.852783 7.736745 6.467199 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390003 2.373277 2.711019 2.385951 1.380404 32 H 5.139010 5.138041 5.713458 6.260334 6.255879 33 H 3.393471 4.306865 4.736450 4.447896 3.557580 34 H 3.181755 3.591553 4.973209 5.854979 5.614919 35 H 2.709641 3.938198 4.876653 4.949766 4.038842 36 H 7.235002 8.256658 9.528901 9.938489 9.113454 37 H 8.326212 9.154286 10.513635 11.135710 10.472681 38 H 10.034541 10.646558 12.028952 12.830339 12.335226 39 H 8.101294 8.173122 9.470032 10.584977 10.536364 40 H 5.845857 6.097964 7.446172 8.444960 8.270383 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140641 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898800 4.197548 5.176110 5.236885 4.263343 45 H 3.443765 4.433337 5.668861 6.124762 5.451776 46 H 3.360045 3.611775 4.716674 5.485285 5.324361 47 H 3.995972 4.611114 5.522661 5.913016 5.448154 48 H 2.664148 3.038906 3.795326 4.214936 3.949906 31 32 33 34 35 31 C 0.000000 32 H 5.718131 0.000000 33 H 2.931732 4.152732 0.000000 34 H 4.416221 5.387803 5.245921 0.000000 35 H 2.804193 7.004714 4.399328 3.488920 0.000000 36 H 7.763601 9.348466 8.016956 5.250822 5.199751 37 H 9.098600 9.414093 9.050780 5.696953 6.828779 38 H 10.984066 10.350273 10.832963 7.057774 8.936616 39 H 9.377545 8.349936 9.752976 4.964086 8.038099 40 H 7.067432 7.169662 7.724796 2.691294 5.585028 41 H 3.358316 5.064809 5.006105 3.154311 4.414027 42 H 3.376734 6.943973 5.221657 6.904317 5.947109 43 H 2.129375 6.934641 3.784798 6.532455 4.530395 44 H 2.971874 5.153341 2.541452 3.533676 2.451236 45 H 4.131009 4.682116 3.705323 2.395312 3.255535 46 H 4.353274 7.438464 6.391730 2.553103 3.054028 47 H 4.500958 8.579762 6.691614 3.837543 2.508617 48 H 3.199583 7.595479 5.774722 3.652756 2.478191 36 37 38 39 40 36 H 0.000000 37 H 2.263694 0.000000 38 H 4.686246 2.449370 0.000000 39 H 6.303977 4.943485 4.291451 0.000000 40 H 4.768685 4.285772 4.942301 2.466036 0.000000 41 H 8.176011 8.844889 10.138416 7.348749 5.422998 42 H 10.993691 12.213716 13.901016 11.567001 9.466483 43 H 9.610217 11.098945 13.062590 11.485904 9.182579 44 H 5.522610 6.719335 8.685091 7.983258 5.777321 45 H 4.826432 5.502918 7.206478 6.318602 4.272354 46 H 5.800069 6.802257 8.358613 6.287301 3.970778 47 H 5.429685 6.936713 8.818387 7.499641 5.132947 48 H 6.718210 8.072454 9.857072 7.990525 5.625103 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657504 6.246350 4.715468 0.000000 45 H 4.478288 7.181646 6.118511 1.767101 0.000000 46 H 3.371591 6.436957 6.187938 4.651609 4.331816 47 H 4.720294 6.816465 6.074752 4.766777 4.906354 48 H 3.315855 5.104037 4.705321 4.427656 4.776920 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389122 0.0704132 0.0657428 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6406429556 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6007911122 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= 0.000015 -0.000016 0.000018 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2360. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2918 927. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3442. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2725 372. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000099 0.000005666 0.000002218 2 9 0.000002872 0.000004283 0.000002012 3 9 -0.000002744 -0.000002381 -0.000001237 4 8 -0.000001032 -0.000001376 -0.000000587 5 7 0.000004509 -0.000001324 0.000000171 6 7 0.000004606 -0.000003688 -0.000000817 7 7 0.000007410 -0.000003164 -0.000000263 8 7 -0.000001434 0.000001254 0.000000287 9 7 -0.000003621 -0.000007449 -0.000003323 10 6 0.000006200 -0.000004538 -0.000001068 11 6 0.000006452 -0.000000943 0.000000299 12 6 0.000003122 0.000000620 0.000000606 13 6 0.000000208 0.000000896 0.000000373 14 6 -0.000001078 0.000003158 0.000001058 15 6 -0.000004032 0.000003348 0.000000790 16 6 -0.000000916 0.000003136 0.000001101 17 6 -0.000000213 0.000004040 0.000001551 18 6 -0.000001146 0.000001652 0.000000516 19 6 -0.000003193 -0.000005881 -0.000002603 20 6 -0.000001640 -0.000000230 -0.000000302 21 6 -0.000000850 -0.000000048 -0.000000128 22 6 -0.000001448 -0.000001829 -0.000000880 23 6 -0.000002664 -0.000003975 -0.000001848 24 6 -0.000003465 -0.000004190 -0.000002135 25 6 -0.000002892 -0.000002365 -0.000001252 26 6 0.000000158 0.000000843 0.000000316 27 6 -0.000001271 -0.000000848 -0.000000448 28 6 -0.000001330 -0.000000710 -0.000000540 29 6 -0.000000055 0.000001022 0.000000420 30 6 0.000001344 0.000002728 0.000001268 31 6 0.000001487 0.000002577 0.000001115 32 1 0.000006541 -0.000006671 -0.000001731 33 1 0.000006836 0.000000896 0.000001187 34 1 -0.000001328 -0.000001133 -0.000000674 35 1 -0.000000102 0.000004729 0.000001817 36 1 0.000000123 0.000004804 0.000001870 37 1 0.000000158 0.000001564 0.000000618 38 1 -0.000000785 -0.000001706 -0.000000757 39 1 -0.000004409 -0.000005839 -0.000002785 40 1 -0.000003504 -0.000002532 -0.000001394 41 1 -0.000002272 -0.000002236 -0.000001122 42 1 -0.000000163 0.000001059 0.000000388 43 1 0.000002407 0.000004151 0.000001892 44 1 0.000004114 0.000002320 0.000001430 45 1 0.000003132 0.000000032 0.000000391 46 1 -0.000005027 0.000001771 0.000000055 47 1 -0.000004962 0.000005032 0.000001327 48 1 -0.000004200 0.000003476 0.000000818 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007449 RMS 0.000002782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000149 RMS 0.000000036 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= -4.23D-11 DEPred=-1.63D-11 R= 2.60D+00 Trust test= 2.60D+00 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00215 0.00230 0.00285 0.00350 0.00691 Eigenvalues --- 0.00843 0.01137 0.01354 0.01687 0.01768 Eigenvalues --- 0.01825 0.01892 0.01960 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02241 Eigenvalues --- 0.02253 0.02257 0.02273 0.02282 0.02289 Eigenvalues --- 0.02301 0.02312 0.02318 0.02328 0.02544 Eigenvalues --- 0.02593 0.02667 0.03180 0.03837 0.04731 Eigenvalues --- 0.04837 0.04973 0.05385 0.05453 0.05593 Eigenvalues --- 0.05697 0.05942 0.05980 0.06545 0.06953 Eigenvalues --- 0.07559 0.08291 0.08471 0.09609 0.12748 Eigenvalues --- 0.14825 0.15532 0.15821 0.15900 0.15988 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16010 Eigenvalues --- 0.16027 0.16081 0.16173 0.16476 0.17134 Eigenvalues --- 0.19208 0.19503 0.20923 0.22052 0.22266 Eigenvalues --- 0.22829 0.22888 0.23133 0.23645 0.24052 Eigenvalues --- 0.24297 0.24671 0.24951 0.25004 0.25076 Eigenvalues --- 0.25279 0.25675 0.25843 0.26495 0.26577 Eigenvalues --- 0.29500 0.30033 0.30558 0.31306 0.32560 Eigenvalues --- 0.33701 0.34162 0.34844 0.34946 0.34995 Eigenvalues --- 0.35058 0.35124 0.35367 0.35847 0.35950 Eigenvalues --- 0.35989 0.36005 0.36045 0.36069 0.36180 Eigenvalues --- 0.36411 0.36495 0.36631 0.37272 0.38514 Eigenvalues --- 0.39232 0.40358 0.41493 0.42382 0.42926 Eigenvalues --- 0.43237 0.43867 0.46113 0.46255 0.46906 Eigenvalues --- 0.47074 0.47340 0.47634 0.48025 0.48325 Eigenvalues --- 0.48840 0.49488 0.50673 0.52185 0.52814 Eigenvalues --- 0.53499 0.53797 0.54590 0.55812 0.60192 Eigenvalues --- 0.63640 0.67518 1.29084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-3.74188844D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.15496166D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004608 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 0.00000 0.00000 -0.00000 -0.00000 3.27146 R2 3.23498 0.00000 0.00000 0.00000 0.00000 3.23498 R3 2.56207 0.00000 0.00000 0.00000 0.00000 2.56207 R4 2.53989 -0.00000 0.00000 -0.00000 -0.00000 2.53989 R5 2.65512 0.00000 0.00000 -0.00000 -0.00000 2.65512 R6 1.83791 -0.00000 0.00000 -0.00000 -0.00000 1.83791 R7 2.54863 0.00000 0.00000 0.00000 0.00000 2.54863 R8 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R9 2.72579 -0.00000 0.00000 -0.00000 -0.00000 2.72579 R10 2.49241 0.00000 0.00000 -0.00000 -0.00000 2.49241 R11 2.56234 -0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49187 0.00000 0.00000 -0.00000 -0.00000 2.49187 R13 2.45953 -0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19096 0.00000 0.00000 -0.00000 -0.00000 2.19096 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92501 -0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05480 -0.00000 0.00000 0.00000 0.00000 2.05480 R21 2.94839 -0.00000 0.00000 0.00000 0.00000 2.94839 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05907 -0.00000 0.00000 -0.00000 -0.00000 2.05907 R26 2.05670 -0.00000 0.00000 -0.00000 -0.00000 2.05670 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58397 -0.00000 0.00000 -0.00000 -0.00000 2.58397 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69667 0.00000 0.00000 0.00000 0.00000 2.69667 R33 2.64352 -0.00000 0.00000 -0.00000 -0.00000 2.64352 R34 2.64236 0.00000 0.00000 0.00000 0.00000 2.64236 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R38 2.04119 -0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64087 0.00000 0.00000 0.00000 0.00000 2.64087 R40 2.61221 -0.00000 0.00000 -0.00000 -0.00000 2.61221 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62874 -0.00000 0.00000 0.00000 0.00000 2.62874 R44 2.62672 -0.00000 0.00000 -0.00000 -0.00000 2.62672 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 -0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85433 -0.00000 0.00000 0.00000 0.00000 1.85433 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12737 0.00000 0.00000 -0.00000 -0.00000 2.12737 A5 2.23743 0.00000 0.00000 0.00000 0.00000 2.23743 A6 1.78478 0.00000 0.00000 0.00000 0.00000 1.78478 A7 1.78531 0.00000 0.00000 0.00000 0.00000 1.78531 A8 1.95806 0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01154 -0.00000 0.00000 -0.00000 -0.00000 2.01154 A10 2.12122 -0.00000 0.00000 0.00000 0.00000 2.12122 A11 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13895 0.00000 0.00000 -0.00000 -0.00000 2.13894 A14 2.21680 -0.00000 0.00000 0.00000 0.00000 2.21680 A15 1.97138 0.00000 0.00000 -0.00000 -0.00000 1.97138 A16 1.87805 0.00000 0.00000 0.00000 0.00000 1.87805 A17 1.88557 -0.00000 0.00000 -0.00000 -0.00000 1.88557 A18 1.93271 -0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89845 0.00000 0.00000 0.00000 0.00000 1.89846 A21 1.91363 0.00000 0.00000 -0.00000 -0.00000 1.91363 A22 1.92781 0.00000 0.00000 0.00000 0.00000 1.92782 A23 1.86737 -0.00000 0.00000 -0.00000 -0.00000 1.86737 A24 1.90082 -0.00000 0.00000 -0.00000 -0.00000 1.90082 A25 1.93953 0.00000 0.00000 0.00000 0.00000 1.93953 A26 1.91474 0.00000 0.00000 -0.00000 -0.00000 1.91474 A27 1.94185 0.00000 0.00000 0.00000 0.00000 1.94185 A28 1.91655 -0.00000 0.00000 -0.00000 -0.00000 1.91654 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87955 A30 1.91611 -0.00000 0.00000 0.00000 0.00000 1.91611 A31 1.91165 0.00000 0.00000 0.00000 0.00000 1.91165 A32 1.89729 0.00000 0.00000 0.00000 0.00000 1.89729 A33 1.91840 -0.00000 0.00000 0.00000 0.00000 1.91840 A34 1.92619 -0.00000 0.00000 -0.00000 -0.00000 1.92619 A35 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A36 1.89860 0.00000 0.00000 -0.00000 -0.00000 1.89860 A37 1.89715 -0.00000 0.00000 -0.00000 -0.00000 1.89715 A38 1.89412 0.00000 0.00000 0.00000 0.00000 1.89412 A39 1.98586 -0.00000 0.00000 0.00000 0.00000 1.98586 A40 2.15091 0.00000 0.00000 0.00000 0.00000 2.15092 A41 2.14637 -0.00000 0.00000 -0.00000 -0.00000 2.14637 A42 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A43 2.10526 0.00000 0.00000 0.00000 0.00000 2.10526 A44 2.24839 -0.00000 0.00000 -0.00000 -0.00000 2.24838 A45 1.98930 0.00000 0.00000 0.00000 0.00000 1.98931 A46 2.08563 -0.00000 0.00000 -0.00000 -0.00000 2.08563 A47 2.20822 0.00000 0.00000 0.00000 0.00000 2.20822 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.09200 -0.00000 0.00000 -0.00000 -0.00000 2.09200 A50 2.07558 0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09869 -0.00000 0.00000 -0.00000 -0.00000 2.09869 A53 2.07607 -0.00000 0.00000 0.00000 0.00000 2.07607 A54 2.08995 -0.00000 0.00000 -0.00000 -0.00000 2.08995 A55 2.09985 0.00000 0.00000 0.00000 0.00000 2.09985 A56 2.09336 -0.00000 0.00000 -0.00000 -0.00000 2.09336 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09498 -0.00000 0.00000 -0.00000 -0.00000 2.09498 A59 2.09444 -0.00000 0.00000 0.00000 0.00000 2.09444 A60 2.08976 -0.00000 0.00000 -0.00000 -0.00000 2.08976 A61 2.09333 -0.00000 0.00000 -0.00000 -0.00000 2.09333 A62 2.10009 0.00000 0.00000 0.00000 0.00000 2.10009 A63 2.10828 0.00000 0.00000 -0.00000 -0.00000 2.10828 A64 2.08217 0.00000 0.00000 -0.00000 -0.00000 2.08216 A65 2.09272 -0.00000 0.00000 0.00000 0.00000 2.09272 A66 2.10367 0.00000 0.00000 -0.00000 -0.00000 2.10367 A67 2.13468 -0.00000 0.00000 0.00000 0.00000 2.13468 A68 2.04482 -0.00000 0.00000 -0.00000 -0.00000 2.04482 A69 2.08939 -0.00000 0.00000 0.00000 0.00000 2.08939 A70 2.09042 -0.00000 0.00000 -0.00000 -0.00000 2.09042 A71 2.10338 0.00000 0.00000 0.00000 0.00000 2.10338 A72 2.06839 0.00000 0.00000 0.00000 0.00000 2.06839 A73 2.07459 0.00000 0.00000 -0.00000 -0.00000 2.07459 A74 2.14020 -0.00000 0.00000 -0.00000 -0.00000 2.14020 A75 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 A76 2.09992 -0.00000 0.00000 -0.00000 -0.00000 2.09992 A77 2.12063 0.00000 0.00000 0.00000 0.00000 2.12063 A78 2.07782 -0.00000 0.00000 -0.00000 -0.00000 2.07782 A79 2.12174 0.00000 0.00000 0.00000 0.00000 2.12174 A80 2.08362 0.00000 0.00000 -0.00000 -0.00000 2.08362 A81 2.07383 -0.00000 0.00000 0.00000 0.00000 2.07383 A82 2.05767 -0.00000 0.00000 -0.00000 -0.00000 2.05767 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 A85 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D1 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D2 3.13292 0.00000 0.00000 0.00001 0.00001 3.13292 D3 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D4 -3.12095 0.00000 0.00000 0.00000 0.00000 -3.12094 D5 1.24344 -0.00000 0.00000 0.00001 0.00001 1.24345 D6 -0.85140 0.00000 0.00000 0.00001 0.00001 -0.85139 D7 -2.93464 0.00000 0.00000 0.00001 0.00001 -2.93463 D8 0.00645 0.00000 0.00000 0.00000 0.00000 0.00645 D9 3.07608 0.00000 0.00000 0.00000 0.00000 3.07608 D10 -0.00818 -0.00000 0.00000 0.00000 0.00000 -0.00818 D11 -3.13728 -0.00000 0.00000 0.00000 0.00000 -3.13728 D12 -3.07202 -0.00000 0.00000 0.00000 0.00000 -3.07202 D13 0.08207 0.00000 0.00000 0.00000 0.00000 0.08207 D14 -1.34768 -0.00000 0.00000 -0.00003 -0.00003 -1.34771 D15 2.79692 -0.00000 0.00000 -0.00004 -0.00004 2.79689 D16 0.74993 -0.00000 0.00000 -0.00004 -0.00004 0.74989 D17 1.70771 -0.00000 0.00000 -0.00003 -0.00003 1.70768 D18 -0.43087 -0.00000 0.00000 -0.00004 -0.00004 -0.43091 D19 -2.47786 -0.00000 0.00000 -0.00004 -0.00004 -2.47790 D20 -0.00287 -0.00000 0.00000 -0.00000 -0.00000 -0.00287 D21 3.13049 -0.00000 0.00000 -0.00000 -0.00000 3.13049 D22 -0.00180 0.00000 0.00000 0.00000 0.00000 -0.00180 D23 -3.13501 0.00000 0.00000 0.00000 0.00000 -3.13501 D24 0.00589 -0.00000 0.00000 -0.00000 -0.00000 0.00589 D25 3.13429 -0.00000 0.00000 -0.00000 -0.00000 3.13429 D26 -0.00628 -0.00000 0.00000 0.00000 0.00000 -0.00628 D27 -3.13868 -0.00000 0.00000 -0.00001 -0.00001 -3.13869 D28 0.01062 -0.00000 0.00000 -0.00000 -0.00000 0.01062 D29 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-0.00000 -0.00000 3.13376 D102 -0.00917 -0.00000 0.00000 -0.00000 -0.00000 -0.00917 D103 -0.00150 0.00000 0.00000 -0.00000 -0.00000 -0.00150 D104 3.13875 -0.00000 0.00000 -0.00000 -0.00000 3.13875 D105 0.02865 0.00000 0.00000 0.00000 0.00000 0.02865 D106 -3.13394 0.00000 0.00000 0.00000 0.00000 -3.13394 D107 -3.11940 0.00000 0.00000 0.00000 0.00000 -3.11940 D108 0.00120 0.00000 0.00000 -0.00000 -0.00000 0.00120 D109 3.14133 -0.00000 0.00000 0.00000 0.00000 3.14133 D110 -0.00129 -0.00000 0.00000 0.00000 0.00000 -0.00129 D111 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D112 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D113 -3.13827 0.00000 0.00000 0.00000 0.00000 -3.13827 D114 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D115 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D116 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D117 -0.00453 0.00000 0.00000 -0.00000 -0.00000 -0.00453 D118 3.13423 0.00000 0.00000 -0.00000 -0.00000 3.13423 D119 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12265 -0.00000 0.00000 -0.00000 -0.00000 3.12265 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13695 -0.00000 0.00000 0.00000 0.00000 -3.13695 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 0.000046 0.000004 NO Predicted change in Energy=-2.676406D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902558 8.103167 6.706899 2 9 0 -1.698146 11.030763 3.033307 3 9 0 2.321062 9.169923 -0.074329 4 8 0 1.177346 8.315354 4.492193 5 7 0 1.079661 11.286625 4.980823 6 7 0 2.365377 11.070328 5.325900 7 7 0 2.158758 13.024921 4.211951 8 7 0 -0.480471 7.326286 6.511768 9 7 0 3.576952 4.014935 12.028660 10 6 0 2.968334 12.140035 4.844503 11 6 0 0.977429 12.448237 4.315435 12 6 0 0.046901 10.313788 5.240811 13 6 0 0.063489 9.133613 4.239443 14 6 0 -1.258089 8.319201 4.395838 15 6 0 -1.262393 7.089514 3.487066 16 6 0 -1.427846 7.895336 5.824283 17 6 0 -2.170506 7.374879 8.072266 18 6 0 -0.877181 7.027860 7.795472 19 6 0 2.820677 4.525111 11.313122 20 6 0 0.069115 6.385341 8.712503 21 6 0 -0.209277 6.270939 10.078633 22 6 0 0.686439 5.660015 10.934120 23 6 0 1.889786 5.153195 10.432592 24 6 0 2.181270 5.264678 9.070393 25 6 0 1.275631 5.875344 8.223212 26 6 0 0.192688 9.629690 2.811837 27 6 0 1.221297 9.171737 1.994940 28 6 0 1.317615 9.628087 0.693559 29 6 0 0.423886 10.533466 0.153336 30 6 0 -0.604503 11.000348 0.960153 31 6 0 -0.698089 10.542381 2.259008 32 1 0 4.028998 12.289410 4.960901 33 1 0 0.037749 12.824077 3.946382 34 1 0 0.992102 7.854254 5.328249 35 1 0 -2.085127 8.974983 4.125260 36 1 0 -2.727339 7.232240 8.981991 37 1 0 -1.127405 6.672892 10.482565 38 1 0 0.464632 5.578246 11.988084 39 1 0 3.110514 4.872003 8.683983 40 1 0 1.494767 5.956430 7.169148 41 1 0 1.937718 8.464937 2.381635 42 1 0 0.534350 10.864925 -0.868194 43 1 0 -1.329105 11.713521 0.596334 44 1 0 -0.907571 10.831508 5.209351 45 1 0 0.199076 9.921000 6.243255 46 1 0 -0.411922 6.452175 3.721642 47 1 0 -2.177881 6.517979 3.627583 48 1 0 -1.197569 7.387336 2.442092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849403 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647103 4.215477 4.784506 0.000000 5 N 5.382547 3.402130 5.619258 3.012765 0.000000 6 N 6.201802 4.665808 5.725031 3.113899 1.348677 7 N 7.487680 4.499064 5.767109 4.818892 2.185701 8 N 2.551103 5.225474 7.390822 2.793796 4.523504 9 N 9.328388 12.568408 13.214897 9.002780 10.430050 10 C 7.364252 5.127080 5.782338 4.237918 2.077012 11 C 6.297066 3.288128 5.641163 4.141489 1.342585 12 C 3.966808 2.903845 5.893297 2.414969 1.442428 13 C 3.993444 2.856099 4.868940 1.405029 2.493534 14 C 2.844636 3.066384 5.789338 2.437344 3.822680 15 C 3.752994 3.991144 5.463770 2.909517 5.033117 16 C 1.731180 4.206366 7.104400 2.955994 4.301146 17 C 1.711879 6.243375 9.474354 4.990945 5.951669 18 C 2.538391 6.274985 8.760762 4.097605 5.467043 19 C 8.171608 11.458560 12.308449 7.974430 9.425880 20 C 3.975452 7.546948 9.488602 4.771178 6.242534 21 C 4.688220 8.631875 10.857686 6.108245 7.266783 22 C 6.059644 9.846523 11.669507 6.985001 8.200921 23 C 6.749051 10.107842 11.256798 6.767212 8.246032 24 C 6.283982 9.205651 9.944668 5.592352 7.362199 25 C 4.971888 7.896633 8.988680 4.459127 6.311375 26 C 5.204069 2.363748 3.615427 2.349602 2.869957 27 C 6.352211 3.613493 2.343365 2.640378 3.661736 28 C 7.503033 4.066538 1.344051 4.021513 4.603042 29 C 7.740851 3.611724 2.347415 4.930862 4.929697 30 C 6.833726 2.344130 3.602712 4.781159 4.368540 31 C 5.531111 1.355791 4.055043 3.669335 3.335051 32 H 8.283696 6.172519 6.164559 4.913728 3.115215 33 H 6.209094 2.657632 5.893426 4.682432 2.125889 34 H 4.138963 4.753357 5.717077 0.972583 3.451020 35 H 2.844841 2.359734 6.090077 3.348653 4.011428 36 H 2.442388 7.132662 10.547886 6.047974 6.851323 37 H 4.410500 8.649175 11.383106 6.625263 7.511780 38 H 6.753081 10.704932 12.721960 8.011747 9.059004 39 H 7.106779 9.642804 9.787920 5.758898 7.680178 40 H 4.915142 7.283456 7.967262 3.582090 5.776855 41 H 6.501312 4.497515 2.583741 2.248332 3.931152 42 H 8.764797 4.498138 2.587583 5.970553 5.889498 43 H 7.269761 2.557575 4.499266 5.745220 5.020771 44 H 3.696819 2.323764 6.411101 3.345478 2.051450 45 H 3.624861 3.890346 6.706624 2.569305 2.057692 46 H 4.223838 4.805377 5.409690 2.567286 5.213661 47 H 3.538385 4.576957 6.401363 3.903288 5.931511 48 H 4.648439 3.724872 4.678755 3.271751 5.180288 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850050 6.687984 0.000000 9 N 9.806808 12.012162 7.606827 0.000000 10 C 1.318929 1.355934 6.151927 10.862770 0.000000 11 C 2.201379 1.318640 5.760532 11.720577 2.082932 12 C 2.440272 3.587302 3.289167 9.910181 3.467998 13 C 3.198429 4.419637 2.953944 9.960782 4.224074 14 C 4.643622 5.818287 2.463277 10.008212 5.715131 15 C 5.691126 6.889034 3.133095 10.287425 6.726771 16 C 4.971670 6.463434 1.301527 8.865653 6.189009 17 C 6.463212 8.097379 2.300812 7.744388 7.715753 18 C 5.740602 7.617301 1.376347 6.843749 7.044894 19 C 8.882229 11.095563 6.465072 1.159408 9.992592 20 C 6.220209 8.288884 2.455739 5.377791 7.515544 21 C 7.228516 9.254286 3.729588 4.819511 8.481722 22 C 7.971352 10.079539 4.867785 3.501339 9.180476 23 C 7.830514 10.036572 5.070829 2.586426 9.011433 24 C 6.910911 9.155672 4.228670 3.501590 8.108523 25 C 6.047299 8.245398 2.849240 4.820646 7.316234 26 C 3.621675 4.165735 4.410023 11.310550 4.258847 27 C 4.001108 4.543237 5.167537 11.524637 4.470229 28 C 4.963511 4.962367 6.510219 12.848992 5.124948 29 C 5.550948 5.068479 7.178685 13.908860 5.573358 30 C 5.280609 4.723208 6.658419 13.740174 5.399280 31 C 4.366850 4.258940 5.336346 12.503184 4.762346 32 H 2.094521 2.144691 6.882812 10.891487 1.077437 33 H 3.224369 2.146985 6.088962 12.467965 3.140519 34 H 3.497002 5.416918 1.961617 8.143545 4.744198 35 H 5.063496 5.866862 3.314897 10.914438 6.006024 36 H 7.350760 8.954461 3.340548 7.705668 8.581722 37 H 7.624183 9.511453 4.075865 5.620153 8.857340 38 H 8.840842 10.899141 5.825710 3.483120 10.017801 39 H 7.088807 9.347458 4.861810 3.484106 8.221077 40 H 5.505223 7.690868 2.492031 5.632029 6.768482 41 H 3.954700 4.918574 4.919570 10.749637 4.542492 42 H 6.462325 5.754316 8.247160 14.916722 6.339171 43 H 6.035867 5.192076 7.413526 14.629959 6.057792 44 H 3.283718 3.899774 3.763679 10.633888 4.107066 45 H 2.618274 4.195340 2.695630 8.930988 3.814370 46 H 5.622666 7.074588 2.924650 9.531936 6.711088 47 H 6.652019 7.841443 3.442831 10.486250 7.718286 48 H 5.880082 6.795564 4.132823 11.228153 6.761248 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439156 1.547846 0.000000 14 C 4.696056 2.528904 1.560223 0.000000 15 C 5.866764 3.896899 2.549975 1.529057 0.000000 16 C 5.365713 2.892097 2.503822 1.499645 2.477763 17 C 7.054236 4.644483 4.772255 3.903893 4.682966 18 C 6.703038 4.263513 4.238443 3.656524 4.326032 19 C 10.730382 8.836038 8.881289 8.881456 9.192103 20 C 7.544398 5.242693 5.249885 4.912727 5.438195 21 C 8.531221 6.309895 6.508874 6.131031 6.725167 22 C 9.485337 7.381082 7.567869 7.321311 7.829433 23 C 9.563976 7.548677 7.585129 7.508336 7.869301 24 C 8.698412 6.686908 6.541539 6.558260 6.808992 25 C 7.652619 5.486737 5.287346 5.200094 5.508798 26 C 3.289504 2.527679 1.516853 2.516186 3.004279 27 C 4.022391 3.635818 2.525820 3.555065 3.568026 28 C 4.602929 4.770996 3.793498 4.696200 4.572141 29 C 4.614740 5.106151 4.334252 5.072556 5.081151 30 C 3.982061 4.384031 3.832056 4.406773 4.702418 31 C 3.266273 3.081950 2.546910 3.134034 3.707945 32 H 3.123128 4.454047 5.119065 6.635898 7.563725 33 H 1.077244 2.824390 3.702171 4.709046 5.898013 34 H 4.704326 2.636353 1.919526 2.479703 3.009574 35 H 4.634534 2.753615 2.157487 1.089612 2.153875 36 H 7.918881 5.584691 5.822002 4.936900 5.688641 37 H 8.707378 6.489307 6.815420 6.306795 7.009194 38 H 10.311609 8.253820 8.534810 8.253654 8.805331 39 H 9.001865 7.131212 6.870197 7.025387 7.144761 40 H 7.110195 4.980097 4.552606 4.566416 4.737462 41 H 4.530829 3.894654 2.722372 3.780402 3.654378 42 H 5.438125 6.153154 5.413603 6.115846 6.037408 43 H 4.437525 5.042204 4.676269 5.095359 5.453643 44 H 2.639341 1.086296 2.183238 2.663898 4.134572 45 H 3.272499 1.087351 2.157226 2.846408 4.213049 46 H 6.183498 4.174979 2.772047 2.157853 1.088361 47 H 6.752561 4.686185 3.498521 2.163477 1.088354 48 H 5.818312 4.236231 2.805391 2.165446 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715938 6.598199 5.684343 0.000000 20 C 3.586473 2.530809 1.466033 4.218384 0.000000 21 C 4.714135 3.015064 2.496367 3.708436 1.398893 22 C 5.964670 4.392391 3.763910 2.446757 2.417182 23 C 6.305753 5.195478 4.257332 1.427018 2.791367 24 C 5.521169 4.938336 3.753446 2.446555 2.417678 25 C 4.140533 3.761284 2.479084 3.709155 1.398279 26 C 3.835224 6.192009 5.722827 10.258406 6.734904 27 C 4.828149 7.187971 6.530390 10.534593 7.363231 28 C 6.071598 8.466951 7.874990 11.877485 8.739428 29 C 6.522904 8.911622 8.507895 12.899060 9.517990 30 C 5.829129 8.135020 7.910537 12.682448 9.047153 31 C 4.500064 6.781965 6.560210 11.426557 7.714738 32 H 7.059069 8.501004 7.732353 10.104211 8.038235 33 H 5.474209 7.182832 7.017743 11.440558 8.010881 34 H 2.470604 4.214443 3.203800 7.088412 3.802997 35 H 2.117625 4.259869 4.326763 9.774130 5.691204 36 H 3.478434 1.076107 2.207416 6.598726 2.934283 37 H 4.825373 2.718526 2.721963 4.570573 2.155798 38 H 6.851483 5.050294 4.634634 2.667511 3.396655 39 H 6.157526 5.876032 4.619402 2.667716 3.397220 40 H 3.756286 4.032598 2.677009 4.580308 2.144386 41 H 4.848019 7.102748 6.268850 9.801699 6.920714 42 H 7.580100 9.971384 9.579905 13.921385 10.586447 43 H 6.474545 8.684546 8.601584 13.555201 9.809012 44 H 3.044657 4.662572 4.599639 9.535537 5.744074 45 H 2.631677 3.929750 3.455136 7.854422 4.314506 46 H 2.745162 4.782462 4.140528 8.473124 5.014435 47 H 2.699103 4.526538 4.395805 9.382143 5.560845 48 H 3.427872 5.713635 5.374993 10.150557 6.475070 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782773 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015554 9.053927 8.999725 7.885259 6.674643 27 C 8.706737 9.619106 9.369607 8.139330 7.047023 28 C 10.083722 11.000594 10.733163 9.484544 8.413116 29 C 10.820422 11.834050 11.694412 10.505352 9.356627 30 C 10.279600 11.387084 11.407794 10.316706 9.085846 31 C 8.923602 10.050471 10.126593 9.085142 7.826144 32 H 8.965274 9.528952 9.243440 8.345590 7.704800 33 H 8.978259 10.028612 10.214861 9.380548 8.252788 34 H 5.149403 6.027761 5.844303 4.703580 3.518137 35 H 6.802449 8.064190 8.377854 7.511514 6.139680 36 H 2.909872 4.235159 5.267306 5.289003 4.294262 37 H 1.080596 2.125994 3.378671 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399720 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383976 2.136478 1.079651 41 H 8.286555 9.087260 8.705622 7.418926 6.424047 42 H 11.894986 12.899954 12.734552 11.526084 10.397070 43 H 10.990437 12.148134 12.253616 11.212492 9.951796 44 H 6.707928 7.877701 8.206746 7.445681 6.197846 45 H 5.310350 6.355921 6.568181 5.796821 4.631040 46 H 6.362802 7.338512 7.212632 6.061677 4.841973 47 H 6.749257 7.894676 8.044669 7.084994 5.784422 48 H 7.780734 8.868352 8.852753 7.736705 6.467163 26 27 28 29 30 26 C 0.000000 27 C 1.391072 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390002 2.373276 2.711019 2.385951 1.380404 32 H 5.139053 5.138093 5.713532 6.260420 6.255957 33 H 3.393421 4.306797 4.736376 4.447830 3.557532 34 H 3.181755 3.591551 4.973207 5.854978 5.614919 35 H 2.709642 3.938199 4.876654 4.949766 4.038842 36 H 7.234993 8.256650 9.528895 9.938484 9.113449 37 H 8.326186 9.154256 10.513607 11.135686 10.472661 38 H 10.034523 10.646532 12.028927 12.830320 12.335213 39 H 8.101320 8.173136 9.470042 10.584993 10.536390 40 H 5.845888 6.097985 7.446187 8.444979 8.270409 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898795 4.197542 5.176104 5.236878 4.263337 45 H 3.443767 4.433341 5.668867 6.124766 5.451779 46 H 3.360045 3.611775 4.716673 5.485282 5.324358 47 H 3.995971 4.611114 5.522659 5.913013 5.448149 48 H 2.664147 3.038905 3.795323 4.214932 3.949902 31 32 33 34 35 31 C 0.000000 32 H 5.718189 0.000000 33 H 2.931693 4.152732 0.000000 34 H 4.416221 5.387790 5.245901 0.000000 35 H 2.804194 7.004730 4.399331 3.488919 0.000000 36 H 7.763594 9.348381 8.016964 5.250807 5.199753 37 H 9.098579 9.413954 9.050765 5.696920 6.828776 38 H 10.984055 10.350156 10.832971 7.057750 8.936615 39 H 9.377576 8.350022 9.753062 4.964115 8.038102 40 H 7.067463 7.169750 7.724875 2.691342 5.585030 41 H 3.358316 5.064845 5.006037 3.154308 4.414029 42 H 3.376734 6.944067 5.221592 6.904315 5.947109 43 H 2.129375 6.934722 3.784766 6.532455 4.530394 44 H 2.971868 5.153340 2.541466 3.533685 2.451240 45 H 4.131010 4.682104 3.705335 2.395321 3.255523 46 H 4.353272 7.438471 6.391701 2.553096 3.054028 47 H 4.500955 8.579773 6.691601 3.837537 2.508616 48 H 3.199579 7.595507 5.774690 3.652749 2.478192 36 37 38 39 40 36 H 0.000000 37 H 2.263709 0.000000 38 H 4.686253 2.449371 0.000000 39 H 6.303971 4.943486 4.291451 0.000000 40 H 4.768676 4.285771 4.942301 2.466038 0.000000 41 H 8.176001 8.844856 10.138384 7.348756 5.423016 42 H 10.993687 12.213692 13.900996 11.567014 9.466498 43 H 9.610213 11.098927 13.062582 11.485933 9.182605 44 H 5.522599 6.719315 8.685097 7.983343 5.777405 45 H 4.826387 5.502863 7.206461 6.318702 4.272459 46 H 5.800081 6.802258 8.358598 6.287235 3.970709 47 H 5.429711 6.936734 8.818387 7.499570 5.132872 48 H 6.718224 8.072457 9.857063 7.990475 5.625054 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517424 0.000000 44 H 4.657500 6.246343 4.715461 0.000000 45 H 4.478293 7.181650 6.118512 1.767102 0.000000 46 H 3.371593 6.436954 6.187935 4.651614 4.331813 47 H 4.720295 6.816461 6.074747 4.766782 4.906345 48 H 3.315856 5.104033 4.705316 4.427657 4.776914 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389120 0.0704131 0.0657429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6404540321 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6006021938 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= -0.000012 0.000019 -0.000021 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 766. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 1363 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1106. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 2746 2630. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000134 0.000005609 0.000002170 2 9 0.000002917 0.000004269 0.000001969 3 9 -0.000002668 -0.000002417 -0.000001293 4 8 -0.000000972 -0.000001254 -0.000000722 5 7 0.000004961 -0.000001089 0.000000044 6 7 0.000004563 -0.000003783 -0.000000883 7 7 0.000007288 -0.000002968 -0.000000240 8 7 -0.000001462 0.000001266 0.000000285 9 7 -0.000003647 -0.000007408 -0.000003310 10 6 0.000006141 -0.000004760 -0.000001041 11 6 0.000006296 -0.000001030 0.000000475 12 6 0.000003135 0.000000570 0.000000634 13 6 0.000000151 0.000000632 0.000000265 14 6 -0.000001069 0.000003256 0.000001101 15 6 -0.000004057 0.000003377 0.000000795 16 6 -0.000000938 0.000003167 0.000001129 17 6 -0.000000312 0.000003978 0.000001473 18 6 -0.000001051 0.000001720 0.000000558 19 6 -0.000003152 -0.000005898 -0.000002629 20 6 -0.000001616 -0.000000266 -0.000000302 21 6 -0.000000903 -0.000000042 -0.000000121 22 6 -0.000001430 -0.000001890 -0.000000880 23 6 -0.000002663 -0.000003982 -0.000001892 24 6 -0.000003374 -0.000004201 -0.000002027 25 6 -0.000002922 -0.000002317 -0.000001278 26 6 0.000000200 0.000000855 0.000000353 27 6 -0.000001261 -0.000000852 -0.000000449 28 6 -0.000001368 -0.000000726 -0.000000364 29 6 -0.000000030 0.000001035 0.000000347 30 6 0.000001333 0.000002766 0.000001240 31 6 0.000001375 0.000002656 0.000001214 32 1 0.000006576 -0.000006664 -0.000001768 33 1 0.000006837 0.000000915 0.000001201 34 1 -0.000001357 -0.000001251 -0.000000533 35 1 -0.000000105 0.000004732 0.000001803 36 1 0.000000102 0.000004848 0.000001868 37 1 0.000000157 0.000001504 0.000000612 38 1 -0.000000805 -0.000001721 -0.000000741 39 1 -0.000004416 -0.000005800 -0.000002783 40 1 -0.000003479 -0.000002506 -0.000001396 41 1 -0.000002297 -0.000002242 -0.000001165 42 1 -0.000000179 0.000001072 0.000000373 43 1 0.000002429 0.000004144 0.000001891 44 1 0.000004022 0.000002342 0.000001380 45 1 0.000003100 0.000000095 0.000000431 46 1 -0.000004999 0.000001753 0.000000068 47 1 -0.000004959 0.000005016 0.000001318 48 1 -0.000004223 0.000003492 0.000000822 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007408 RMS 0.000002781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000162 RMS 0.000000040 Search for a local minimum. Step number 89 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 89 DE= -1.14D-11 DEPred=-2.68D-11 R= 4.25D-01 Trust test= 4.25D-01 RLast= 1.48D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00159 0.00235 0.00314 0.00358 0.00691 Eigenvalues --- 0.00846 0.01144 0.01365 0.01688 0.01770 Eigenvalues --- 0.01829 0.01900 0.01961 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02242 Eigenvalues --- 0.02253 0.02257 0.02273 0.02282 0.02290 Eigenvalues --- 0.02301 0.02312 0.02318 0.02329 0.02557 Eigenvalues --- 0.02594 0.02677 0.03179 0.03860 0.04734 Eigenvalues --- 0.04838 0.04978 0.05389 0.05458 0.05593 Eigenvalues --- 0.05697 0.05969 0.05991 0.06551 0.07035 Eigenvalues --- 0.07570 0.08320 0.08492 0.09612 0.12762 Eigenvalues --- 0.14848 0.15573 0.15846 0.15900 0.15990 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16013 Eigenvalues --- 0.16026 0.16082 0.16174 0.16490 0.17130 Eigenvalues --- 0.19220 0.19506 0.20958 0.22052 0.22272 Eigenvalues --- 0.22853 0.22901 0.23145 0.23649 0.24050 Eigenvalues --- 0.24308 0.24680 0.24950 0.25005 0.25079 Eigenvalues --- 0.25281 0.25668 0.25855 0.26519 0.26611 Eigenvalues --- 0.29550 0.30033 0.30572 0.31335 0.32566 Eigenvalues --- 0.33706 0.34144 0.34859 0.34952 0.34996 Eigenvalues --- 0.35063 0.35127 0.35374 0.35849 0.35950 Eigenvalues --- 0.35989 0.36005 0.36044 0.36071 0.36186 Eigenvalues --- 0.36412 0.36496 0.36634 0.37277 0.38519 Eigenvalues --- 0.39260 0.40342 0.41504 0.42382 0.42933 Eigenvalues --- 0.43266 0.43868 0.46114 0.46249 0.46918 Eigenvalues --- 0.47100 0.47342 0.47637 0.48026 0.48334 Eigenvalues --- 0.48840 0.49494 0.50692 0.52206 0.52842 Eigenvalues --- 0.53561 0.53818 0.54594 0.55821 0.60201 Eigenvalues --- 0.63664 0.67485 1.29124 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-4.18551508D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50282 0.49718 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002405 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 -0.00000 0.00000 -0.00000 -0.00000 3.27146 R2 3.23498 -0.00000 -0.00000 -0.00000 -0.00000 3.23498 R3 2.56207 -0.00000 -0.00000 -0.00000 -0.00000 2.56207 R4 2.53989 0.00000 0.00000 0.00000 0.00000 2.53989 R5 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R6 1.83791 0.00000 0.00000 0.00000 0.00000 1.83791 R7 2.54863 -0.00000 -0.00000 0.00000 -0.00000 2.54863 R8 2.53712 -0.00000 -0.00000 -0.00000 -0.00000 2.53712 R9 2.72579 0.00000 0.00000 -0.00000 0.00000 2.72579 R10 2.49241 -0.00000 0.00000 0.00000 0.00000 2.49241 R11 2.56234 0.00000 -0.00000 -0.00000 -0.00000 2.56234 R12 2.49187 -0.00000 0.00000 -0.00000 0.00000 2.49187 R13 2.45953 0.00000 -0.00000 0.00000 -0.00000 2.45953 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19096 -0.00000 0.00000 -0.00000 0.00000 2.19096 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 -0.00000 0.00000 2.05280 R20 2.05480 0.00000 -0.00000 0.00000 -0.00000 2.05480 R21 2.94839 -0.00000 -0.00000 -0.00000 -0.00000 2.94839 R22 2.86644 0.00000 -0.00000 0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05907 -0.00000 0.00000 -0.00000 0.00000 2.05907 R26 2.05670 0.00000 0.00000 0.00000 0.00000 2.05670 R27 2.05669 -0.00000 0.00000 -0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 -0.00000 0.00000 2.05700 R29 2.58397 0.00000 0.00000 0.00000 0.00000 2.58397 R30 2.03355 0.00000 -0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69667 0.00000 -0.00000 0.00000 0.00000 2.69667 R33 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R34 2.64236 0.00000 -0.00000 0.00000 0.00000 2.64236 R35 2.60987 0.00000 -0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R37 2.64321 0.00000 -0.00000 0.00000 0.00000 2.64321 R38 2.04119 0.00000 -0.00000 0.00000 0.00000 2.04119 R39 2.64087 0.00000 -0.00000 0.00000 -0.00000 2.64087 R40 2.61221 0.00000 0.00000 0.00000 0.00000 2.61221 R41 2.04143 -0.00000 -0.00000 0.00000 -0.00000 2.04143 R42 2.04024 0.00000 -0.00000 -0.00000 -0.00000 2.04024 R43 2.62874 -0.00000 -0.00000 -0.00000 -0.00000 2.62874 R44 2.62672 0.00000 0.00000 0.00000 0.00000 2.62672 R45 2.61242 -0.00000 -0.00000 0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 -0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 -0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 -0.00000 0.00000 0.00000 2.04020 R50 2.60859 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.269882D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902567 8.103148 6.706892 2 9 0 -1.698134 11.030774 3.033320 3 9 0 2.321049 9.169917 -0.074338 4 8 0 1.177344 8.315339 4.492185 5 7 0 1.079674 11.286616 4.980818 6 7 0 2.365396 11.070309 5.325866 7 7 0 2.158762 13.024918 4.211949 8 7 0 -0.480472 7.326290 6.511770 9 7 0 3.576956 4.014964 12.028675 10 6 0 2.968348 12.140020 4.844471 11 6 0 0.977433 12.448237 4.315449 12 6 0 0.046915 10.313780 5.240814 13 6 0 0.063491 9.133607 4.239442 14 6 0 -1.258091 8.319204 4.395839 15 6 0 -1.262407 7.089519 3.487063 16 6 0 -1.427848 7.895334 5.824283 17 6 0 -2.170516 7.374860 8.072260 18 6 0 -0.877185 7.027854 7.795471 19 6 0 2.820679 4.525134 11.313134 20 6 0 0.069112 6.385340 8.712504 21 6 0 -0.209297 6.270910 10.078628 22 6 0 0.686420 5.659994 10.934119 23 6 0 1.889787 5.153209 10.432601 24 6 0 2.181287 5.264719 9.070407 25 6 0 1.275646 5.875377 8.223223 26 6 0 0.192689 9.629688 2.811837 27 6 0 1.221292 9.171730 1.994935 28 6 0 1.317608 9.628086 0.693556 29 6 0 0.423884 10.533474 0.153340 30 6 0 -0.604498 11.000360 0.960162 31 6 0 -0.698083 10.542388 2.259016 32 1 0 4.029015 12.289389 4.960849 33 1 0 0.037747 12.824086 3.946420 34 1 0 0.992101 7.854242 5.328242 35 1 0 -2.085125 8.974992 4.125265 36 1 0 -2.727352 7.232214 8.981981 37 1 0 -1.127440 6.672834 10.482554 38 1 0 0.464600 5.578203 11.988078 39 1 0 3.110545 4.872072 8.684004 40 1 0 1.494796 5.956485 7.169164 41 1 0 1.937708 8.464924 2.381624 42 1 0 0.534347 10.864935 -0.868189 43 1 0 -1.329097 11.713539 0.596348 44 1 0 -0.907555 10.831502 5.209364 45 1 0 0.199098 9.920988 6.243255 46 1 0 -0.411938 6.452174 3.721633 47 1 0 -2.177898 6.517989 3.627582 48 1 0 -1.197586 7.387345 2.442089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849411 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647109 4.215477 4.784506 0.000000 5 N 5.382568 3.402120 5.619255 3.012770 0.000000 6 N 6.201832 4.665791 5.725003 3.113897 1.348677 7 N 7.487698 4.499047 5.767116 4.818906 2.185701 8 N 2.551103 5.225469 7.390825 2.793795 4.523500 9 N 9.328389 12.568396 13.214907 9.002780 10.430035 10 C 7.364278 5.127060 5.782317 4.237922 2.077012 11 C 6.297079 3.288117 5.641180 4.141503 1.342585 12 C 3.966828 2.903844 5.893297 2.414969 1.442428 13 C 3.993452 2.856099 4.868940 1.405029 2.493534 14 C 2.844635 3.066384 5.789338 2.437343 3.822680 15 C 3.752982 3.991144 5.463770 2.909517 5.033117 16 C 1.731180 4.206366 7.104401 2.955995 4.301150 17 C 1.711879 6.243378 9.474357 4.990951 5.951687 18 C 2.538391 6.274983 8.760766 4.097609 5.467049 19 C 8.171609 11.458549 12.308459 7.974431 9.425867 20 C 3.975452 7.546943 9.488608 4.771181 6.242533 21 C 4.688220 8.631878 10.857699 6.108257 7.266803 22 C 6.059643 9.846523 11.669520 6.985011 8.200934 23 C 6.749051 10.107834 11.256806 6.767213 8.246023 24 C 6.283984 9.205635 9.944670 5.592343 7.362169 25 C 4.971890 7.896618 8.988680 4.459116 6.311347 26 C 5.204074 2.363748 3.615427 2.349602 2.869952 27 C 6.352214 3.613493 2.343365 2.640378 3.661734 28 C 7.503034 4.066538 1.344051 4.021512 4.603037 29 C 7.740853 3.611725 2.347415 4.930862 4.929688 30 C 6.833730 2.344130 3.602713 4.781159 4.368529 31 C 5.531116 1.355791 4.055043 3.669335 3.335042 32 H 8.283725 6.172497 6.164525 4.913731 3.115215 33 H 6.209099 2.657631 5.893464 4.682450 2.125889 34 H 4.138969 4.753356 5.717078 0.972583 3.451023 35 H 2.844842 2.359734 6.090076 3.348653 4.011425 36 H 2.442387 7.132666 10.547889 6.047981 6.851345 37 H 4.410498 8.649186 11.383122 6.625283 7.511820 38 H 6.753080 10.704936 12.721977 8.011762 9.059028 39 H 7.106781 9.642782 9.787918 5.758881 7.680130 40 H 4.915146 7.283435 7.967255 3.582064 5.776805 41 H 6.501314 4.497515 2.583741 2.248332 3.931154 42 H 8.764799 4.498138 2.587584 5.970553 5.889489 43 H 7.269765 2.557575 4.499266 5.745220 5.020759 44 H 3.696833 2.323767 6.411104 3.345478 2.051449 45 H 3.624890 3.890347 6.706621 2.569303 2.057693 46 H 4.223828 4.805377 5.409689 2.567285 5.213662 47 H 3.538365 4.576958 6.401363 3.903287 5.931511 48 H 4.648428 3.724873 4.678756 3.271751 5.180286 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850053 6.687982 0.000000 9 N 9.806805 12.012150 7.606828 0.000000 10 C 1.318929 1.355934 6.151930 10.862768 0.000000 11 C 2.201379 1.318640 5.760526 11.720558 2.082932 12 C 2.440272 3.587302 3.289158 9.910163 3.467998 13 C 3.198422 4.419641 2.953941 9.960778 4.224071 14 C 4.643619 5.818286 2.463278 10.008215 5.715129 15 C 5.691119 6.889036 3.133103 10.287442 6.726768 16 C 4.971678 6.463437 1.301527 8.865654 6.189016 17 C 6.463244 8.097395 2.300812 7.744389 7.715782 18 C 5.740621 7.617309 1.376348 6.843749 7.044911 19 C 8.882229 11.095553 6.465073 1.159408 9.992592 20 C 6.220223 8.288886 2.455740 5.377792 7.515557 21 C 7.228557 9.254310 3.729590 4.819511 8.481762 22 C 7.971385 10.079557 4.867787 3.501339 9.180509 23 C 7.830518 10.036566 5.070830 2.586426 9.011438 24 C 6.910887 9.155644 4.228671 3.501590 8.108499 25 C 6.047276 8.245372 2.849240 4.820646 7.316212 26 C 3.621655 4.165735 4.410022 11.310548 4.258832 27 C 4.001085 4.543243 5.167538 11.524641 4.470213 28 C 4.963483 4.962369 6.510221 12.848997 5.124925 29 C 5.550918 5.068472 7.178685 13.908861 5.573329 30 C 5.280581 4.723194 6.658418 13.740171 5.399251 31 C 4.366827 4.258928 5.336344 12.503179 4.762323 32 H 2.094521 2.144691 6.882818 10.891493 1.077437 33 H 3.224369 2.146985 6.088952 12.467938 3.140519 34 H 3.497004 5.416928 1.961617 8.143545 4.744205 35 H 5.063491 5.866856 3.314897 10.914437 6.006018 36 H 7.350798 8.954482 3.340548 7.705669 8.581756 37 H 7.624246 9.511498 4.075868 5.620152 8.857403 38 H 8.840890 10.899172 5.825712 3.483120 10.017850 39 H 7.088758 9.347410 4.861809 3.484106 8.221028 40 H 5.505170 7.690821 2.492030 5.632028 6.768431 41 H 3.954681 4.918587 4.919572 10.749645 4.542484 42 H 6.462293 5.754307 8.247161 14.916725 6.339139 43 H 6.035840 5.192056 7.413525 14.629953 6.057761 44 H 3.283720 3.899771 3.763665 10.633862 4.107066 45 H 2.618280 4.195339 2.695622 8.930965 3.814373 46 H 5.622661 7.074594 2.924661 9.531958 6.711087 47 H 6.652015 7.841443 3.442840 10.486270 7.718283 48 H 5.880071 6.795566 4.132830 11.228172 6.761240 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439163 1.547847 0.000000 14 C 4.696057 2.528904 1.560222 0.000000 15 C 5.866768 3.896899 2.549975 1.529057 0.000000 16 C 5.365714 2.892099 2.503823 1.499645 2.477762 17 C 7.054245 4.644495 4.772261 3.903892 4.682960 18 C 6.703038 4.263513 4.238444 3.656524 4.326035 19 C 10.730365 8.836020 8.881285 8.881459 9.192119 20 C 7.544393 5.242687 5.249885 4.912728 5.438203 21 C 8.531233 6.309904 6.508882 6.131034 6.725169 22 C 9.485343 7.381085 7.567875 7.321314 7.829439 23 C 9.563962 7.548663 7.585126 7.508339 7.869315 24 C 8.698381 6.686878 6.541527 6.558261 6.809013 25 C 7.652589 5.486707 5.287333 5.200095 5.508817 26 C 3.289512 2.527678 1.516853 2.516186 3.004279 27 C 4.022406 3.635818 2.525820 3.555064 3.568026 28 C 4.602943 4.770995 3.793498 4.696200 4.572141 29 C 4.614747 5.106150 4.334252 5.072556 5.081152 30 C 3.982060 4.384029 3.832056 4.406774 4.702419 31 C 3.266272 3.081948 2.546910 3.134034 3.707946 32 H 3.123128 4.454047 5.119059 6.635895 7.563719 33 H 1.077244 2.824390 3.702184 4.709049 5.898023 34 H 4.704334 2.636351 1.919525 2.479704 3.009576 35 H 4.634530 2.753615 2.157486 1.089612 2.153875 36 H 7.918892 5.584705 5.822008 4.936899 5.688634 37 H 8.707408 6.489332 6.815436 6.306799 7.009190 38 H 10.311625 8.253831 8.534820 8.253657 8.805333 39 H 9.001818 7.131169 6.870178 7.025387 7.144787 40 H 7.110148 4.980051 4.552583 4.566417 4.737489 41 H 4.530849 3.894654 2.722372 3.780401 3.654377 42 H 5.438132 6.153152 5.413603 6.115846 6.037409 43 H 4.437519 5.042202 4.676269 5.095359 5.453645 44 H 2.639337 1.086296 2.183238 2.663896 4.134571 45 H 3.272496 1.087351 2.157227 2.846412 4.213052 46 H 6.183506 4.174979 2.772046 2.157853 1.088361 47 H 6.752564 4.686185 3.498521 2.163478 1.088354 48 H 5.818317 4.236232 2.805392 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715939 6.598199 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714136 3.015062 2.496367 3.708436 1.398893 22 C 5.964671 4.392390 3.763910 2.446757 2.417182 23 C 6.305755 5.195478 4.257332 1.427018 2.791368 24 C 5.521169 4.938338 3.753446 2.446555 2.417678 25 C 4.140534 3.761286 2.479084 3.709155 1.398279 26 C 3.835225 6.192013 5.722829 10.258404 6.734904 27 C 4.828150 7.187975 6.530393 10.534597 7.363235 28 C 6.071599 8.466954 7.874993 11.877490 8.739432 29 C 6.522905 8.911624 8.507897 12.899061 9.517992 30 C 5.829130 8.135023 7.910537 12.682445 9.047152 31 C 4.500064 6.781969 6.560211 11.426552 7.714736 32 H 7.059078 8.501038 7.732376 10.104220 8.038255 33 H 5.474206 7.182830 7.017735 11.440533 8.010867 34 H 2.470606 4.214449 3.203804 7.088412 3.803000 35 H 2.117625 4.259869 4.326763 9.774130 5.691204 36 H 3.478433 1.076107 2.207416 6.598727 2.934284 37 H 4.825375 2.718523 2.721963 4.570572 2.155799 38 H 6.851484 5.050292 4.634634 2.667511 3.396655 39 H 6.157527 5.876035 4.619403 2.667716 3.397221 40 H 3.756287 4.032602 2.677011 4.580308 2.144386 41 H 4.848020 7.102751 6.268854 9.801706 6.920720 42 H 7.580100 9.971386 9.579907 13.921388 10.586449 43 H 6.474546 8.684549 8.601584 13.555195 9.809011 44 H 3.044652 4.662576 4.599631 9.535514 5.744060 45 H 2.631685 3.929771 3.455139 7.854400 4.314498 46 H 2.745163 4.782457 4.140533 8.473145 5.014446 47 H 2.699102 4.526527 4.395806 9.382162 5.560853 48 H 3.427872 5.713630 5.374996 10.150573 6.475078 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015562 9.053933 8.999724 7.885250 6.674634 27 C 8.706747 9.619116 9.369611 8.139326 7.047019 28 C 10.083732 11.000604 10.733168 9.484542 8.413113 29 C 10.820431 11.834058 11.694414 10.505347 9.356622 30 C 10.279606 11.387089 11.407792 10.316697 9.085837 31 C 8.923608 10.050475 10.126589 9.085131 7.826134 32 H 8.965324 9.528996 9.243453 8.345571 7.704782 33 H 8.978259 10.028606 10.214839 9.380514 8.252757 34 H 5.149414 6.027771 5.844304 4.703572 3.518127 35 H 6.802450 8.064191 8.377854 7.511513 6.139679 36 H 2.909869 4.235157 5.267307 5.289006 4.294265 37 H 1.080595 2.125993 3.378670 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399719 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286568 9.087272 8.705629 7.418925 6.424045 42 H 11.894994 12.899962 12.734555 11.526080 10.397066 43 H 10.990442 12.148137 12.253612 11.212482 9.951786 44 H 6.707928 7.877695 8.206724 7.445647 6.197813 45 H 5.310362 6.355923 6.568162 5.796784 4.631004 46 H 6.362807 7.338521 7.212651 6.061704 4.841998 47 H 6.749255 7.894679 8.044685 7.085021 5.784447 48 H 7.780737 8.868359 8.852768 7.736725 6.467181 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390003 2.373276 2.711019 2.385951 1.380404 32 H 5.139033 5.138069 5.713498 6.260380 6.255920 33 H 3.393444 4.306829 4.736411 4.447861 3.557555 34 H 3.181755 3.591552 4.973208 5.854978 5.614919 35 H 2.709641 3.938198 4.876654 4.949766 4.038842 36 H 7.234998 8.256653 9.528898 9.938486 9.113452 37 H 8.326201 9.154273 10.513623 11.135700 10.472674 38 H 10.034534 10.646546 12.028941 12.830331 12.335222 39 H 8.101305 8.173126 9.470035 10.584983 10.536375 40 H 5.845871 6.097972 7.446177 8.444967 8.270394 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898797 4.197545 5.176107 5.236882 4.263340 45 H 3.443766 4.433339 5.668864 6.124764 5.451778 46 H 3.360044 3.611774 4.716672 5.485282 5.324358 47 H 3.995972 4.611113 5.522659 5.913014 5.448152 48 H 2.664147 3.038906 3.795324 4.214934 3.949904 31 32 33 34 35 31 C 0.000000 32 H 5.718162 0.000000 33 H 2.931711 4.152732 0.000000 34 H 4.416221 5.387797 5.245911 0.000000 35 H 2.804194 7.004722 4.399329 3.488919 0.000000 36 H 7.763598 9.348423 8.016962 5.250814 5.199752 37 H 9.098592 9.414029 9.050780 5.696939 6.828779 38 H 10.984062 10.350218 10.832973 7.057763 8.936616 39 H 9.377559 8.349974 9.753016 4.964099 8.038100 40 H 7.067445 7.169700 7.724831 2.691315 5.585029 41 H 3.358316 5.064829 5.006070 3.154309 4.414028 42 H 3.376734 6.944023 5.221623 6.904316 5.947109 43 H 2.129375 6.934684 3.784781 6.532455 4.530395 44 H 2.971872 5.153341 2.541460 3.533681 2.451238 45 H 4.131009 4.682110 3.705329 2.395317 3.255529 46 H 4.353272 7.438467 6.391714 2.553099 3.054028 47 H 4.500956 8.579768 6.691607 3.837539 2.508617 48 H 3.199581 7.595495 5.774705 3.652753 2.478191 36 37 38 39 40 36 H 0.000000 37 H 2.263701 0.000000 38 H 4.686249 2.449370 0.000000 39 H 6.303975 4.943485 4.291451 0.000000 40 H 4.768681 4.285771 4.942301 2.466037 0.000000 41 H 8.176006 8.844873 10.138401 7.348750 5.423004 42 H 10.993689 12.213706 13.901008 11.567005 9.466488 43 H 9.610215 11.098939 13.062589 11.485917 9.182590 44 H 5.522605 6.719330 8.685098 7.983299 5.777361 45 H 4.826410 5.502896 7.206474 6.318650 4.272403 46 H 5.800075 6.802256 8.358604 6.287268 3.970745 47 H 5.429697 6.936720 8.818384 7.499605 5.132910 48 H 6.718217 8.072455 9.857067 7.990500 5.625079 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657502 6.246347 4.715465 0.000000 45 H 4.478290 7.181648 6.118512 1.767101 0.000000 46 H 3.371590 6.436954 6.187936 4.651611 4.331814 47 H 4.720294 6.816463 6.074750 4.766780 4.906349 48 H 3.315856 5.104035 4.705318 4.427657 4.776917 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389121 0.0704131 0.0657429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6404930409 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6006412008 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1639. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2596 430. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1639. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2003 990. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000114 0.000005659 0.000002180 2 9 0.000002892 0.000004271 0.000001990 3 9 -0.000002697 -0.000002400 -0.000001271 4 8 -0.000001073 -0.000001346 -0.000000625 5 7 0.000004664 -0.000001333 0.000000125 6 7 0.000004518 -0.000003669 -0.000000856 7 7 0.000007474 -0.000003054 -0.000000277 8 7 -0.000001467 0.000001251 0.000000299 9 7 -0.000003611 -0.000007446 -0.000003288 10 6 0.000006208 -0.000004618 -0.000001064 11 6 0.000006373 -0.000000990 0.000000458 12 6 0.000003131 0.000000591 0.000000599 13 6 0.000000269 0.000000856 0.000000326 14 6 -0.000001118 0.000003155 0.000001078 15 6 -0.000004022 0.000003361 0.000000795 16 6 -0.000000909 0.000003149 0.000001087 17 6 -0.000000224 0.000003994 0.000001509 18 6 -0.000001115 0.000001687 0.000000558 19 6 -0.000003249 -0.000005842 -0.000002703 20 6 -0.000001633 -0.000000236 -0.000000321 21 6 -0.000000840 -0.000000057 -0.000000109 22 6 -0.000001356 -0.000001886 -0.000000902 23 6 -0.000002692 -0.000003967 -0.000001839 24 6 -0.000003439 -0.000004209 -0.000002024 25 6 -0.000002902 -0.000002360 -0.000001249 26 6 0.000000118 0.000000883 0.000000336 27 6 -0.000001283 -0.000000833 -0.000000448 28 6 -0.000001369 -0.000000697 -0.000000457 29 6 -0.000000052 0.000001030 0.000000386 30 6 0.000001361 0.000002722 0.000001258 31 6 0.000001498 0.000002566 0.000001183 32 1 0.000006540 -0.000006661 -0.000001753 33 1 0.000006808 0.000000896 0.000001170 34 1 -0.000001307 -0.000001171 -0.000000627 35 1 -0.000000114 0.000004729 0.000001814 36 1 0.000000116 0.000004820 0.000001869 37 1 0.000000145 0.000001560 0.000000618 38 1 -0.000000789 -0.000001702 -0.000000774 39 1 -0.000004426 -0.000005824 -0.000002785 40 1 -0.000003501 -0.000002520 -0.000001403 41 1 -0.000002269 -0.000002247 -0.000001144 42 1 -0.000000173 0.000001061 0.000000392 43 1 0.000002410 0.000004152 0.000001886 44 1 0.000004082 0.000002319 0.000001404 45 1 0.000003115 0.000000081 0.000000390 46 1 -0.000005028 0.000001766 0.000000058 47 1 -0.000004967 0.000005020 0.000001319 48 1 -0.000004212 0.000003487 0.000000832 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007474 RMS 0.000002781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000083 RMS 0.000000019 Search for a local minimum. Step number 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= 2.59D-11 DEPred=-2.27D-11 R=-1.14D+00 Trust test=-1.14D+00 RLast= 7.49D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 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 0.00230 0.00287 0.00349 0.00691 Eigenvalues --- 0.00844 0.01137 0.01356 0.01687 0.01767 Eigenvalues --- 0.01826 0.01893 0.01960 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02241 Eigenvalues --- 0.02253 0.02257 0.02273 0.02282 0.02289 Eigenvalues --- 0.02301 0.02312 0.02318 0.02329 0.02546 Eigenvalues --- 0.02594 0.02669 0.03180 0.03832 0.04731 Eigenvalues --- 0.04836 0.04975 0.05387 0.05453 0.05593 Eigenvalues --- 0.05697 0.05952 0.05983 0.06543 0.06948 Eigenvalues --- 0.07556 0.08283 0.08469 0.09610 0.12749 Eigenvalues --- 0.14827 0.15535 0.15828 0.15900 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16010 Eigenvalues --- 0.16027 0.16081 0.16174 0.16476 0.17133 Eigenvalues --- 0.19213 0.19498 0.20967 0.22052 0.22270 Eigenvalues --- 0.22829 0.22890 0.23130 0.23645 0.24055 Eigenvalues --- 0.24304 0.24675 0.24951 0.25004 0.25077 Eigenvalues --- 0.25288 0.25673 0.25840 0.26503 0.26583 Eigenvalues --- 0.29493 0.30033 0.30553 0.31304 0.32545 Eigenvalues --- 0.33691 0.34155 0.34844 0.34944 0.34994 Eigenvalues --- 0.35057 0.35123 0.35368 0.35847 0.35950 Eigenvalues --- 0.35989 0.36005 0.36044 0.36067 0.36182 Eigenvalues --- 0.36411 0.36496 0.36633 0.37281 0.38523 Eigenvalues --- 0.39254 0.40362 0.41469 0.42390 0.42930 Eigenvalues --- 0.43242 0.43868 0.46113 0.46249 0.46906 Eigenvalues --- 0.47062 0.47339 0.47634 0.48025 0.48332 Eigenvalues --- 0.48841 0.49486 0.50678 0.52193 0.52803 Eigenvalues --- 0.53515 0.53800 0.54595 0.55818 0.60190 Eigenvalues --- 0.63635 0.67538 1.29064 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-7.67088277D-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= 2.09823644D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002087 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 -0.00000 0.00000 -0.00000 -0.00000 3.27146 R2 3.23498 0.00000 0.00000 0.00000 0.00000 3.23498 R3 2.56207 -0.00000 0.00000 0.00000 0.00000 2.56207 R4 2.53989 0.00000 0.00000 -0.00000 -0.00000 2.53989 R5 2.65512 0.00000 0.00000 -0.00000 -0.00000 2.65512 R6 1.83791 -0.00000 0.00000 -0.00000 -0.00000 1.83791 R7 2.54863 -0.00000 0.00000 -0.00000 -0.00000 2.54863 R8 2.53712 -0.00000 0.00000 0.00000 0.00000 2.53712 R9 2.72579 -0.00000 0.00000 -0.00000 -0.00000 2.72579 R10 2.49241 0.00000 0.00000 0.00000 0.00000 2.49241 R11 2.56234 -0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49187 0.00000 0.00000 -0.00000 -0.00000 2.49187 R13 2.45953 -0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60092 0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19096 0.00000 0.00000 0.00000 0.00000 2.19096 R16 2.03606 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0.00000 0.00000 2.64236 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64087 -0.00000 0.00000 0.00000 0.00000 2.64087 R40 2.61221 -0.00000 0.00000 -0.00000 -0.00000 2.61221 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62874 -0.00000 0.00000 0.00000 0.00000 2.62874 R44 2.62672 -0.00000 0.00000 -0.00000 -0.00000 2.62672 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85433 0.00000 0.00000 0.00000 0.00000 1.85433 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12737 0.00000 0.00000 -0.00000 -0.00000 2.12737 A5 2.23743 0.00000 0.00000 0.00000 0.00000 2.23743 A6 1.78478 0.00000 0.00000 0.00000 0.00000 1.78478 A7 1.78531 -0.00000 0.00000 -0.00000 -0.00000 1.78531 A8 1.95806 0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01154 -0.00000 0.00000 -0.00000 -0.00000 2.01154 A10 2.12122 0.00000 0.00000 0.00000 0.00000 2.12122 A11 2.15040 0.00000 0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13894 -0.00000 0.00000 -0.00000 -0.00000 2.13894 A14 2.21680 -0.00000 0.00000 0.00000 0.00000 2.21680 A15 1.97138 0.00000 0.00000 0.00000 0.00000 1.97138 A16 1.87805 -0.00000 0.00000 0.00000 0.00000 1.87805 A17 1.88557 -0.00000 0.00000 -0.00000 -0.00000 1.88557 A18 1.93271 -0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89846 0.00000 0.00000 0.00000 0.00000 1.89846 A21 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-0.00000 -0.00000 3.13376 D102 -0.00917 -0.00000 0.00000 -0.00000 -0.00000 -0.00917 D103 -0.00150 0.00000 0.00000 -0.00000 -0.00000 -0.00150 D104 3.13876 -0.00000 0.00000 -0.00000 -0.00000 3.13875 D105 0.02865 -0.00000 0.00000 0.00000 0.00000 0.02865 D106 -3.13394 0.00000 0.00000 0.00000 0.00000 -3.13394 D107 -3.11940 -0.00000 0.00000 0.00000 0.00000 -3.11940 D108 0.00120 0.00000 0.00000 0.00000 0.00000 0.00120 D109 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D110 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D111 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D112 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D113 -3.13827 0.00000 0.00000 0.00000 0.00000 -3.13827 D114 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D115 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14157 0.00000 0.00000 -0.00000 -0.00000 -3.14157 D117 -0.00453 0.00000 0.00000 -0.00000 -0.00000 -0.00453 D118 3.13423 0.00000 0.00000 -0.00000 -0.00000 3.13423 D119 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12265 -0.00000 0.00000 -0.00000 -0.00000 3.12265 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 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 0.000021 0.000004 NO Predicted change in Energy=-4.883137D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902560 8.103164 6.706898 2 9 0 -1.698143 11.030765 3.033310 3 9 0 2.321061 9.169923 -0.074330 4 8 0 1.177346 8.315351 4.492192 5 7 0 1.079663 11.286623 4.980822 6 7 0 2.365381 11.070325 5.325891 7 7 0 2.158756 13.024923 4.211953 8 7 0 -0.480471 7.326286 6.511768 9 7 0 3.576952 4.014941 12.028663 10 6 0 2.968335 12.140034 4.844496 11 6 0 0.977427 12.448238 4.315440 12 6 0 0.046904 10.313786 5.240812 13 6 0 0.063490 9.133611 4.239443 14 6 0 -1.258089 8.319201 4.395837 15 6 0 -1.262395 7.089514 3.487065 16 6 0 -1.427846 7.895335 5.824282 17 6 0 -2.170508 7.374876 8.072265 18 6 0 -0.877182 7.027859 7.795471 19 6 0 2.820677 4.525115 11.313124 20 6 0 0.069115 6.385340 8.712503 21 6 0 -0.209279 6.270937 10.078632 22 6 0 0.686437 5.660014 10.934120 23 6 0 1.889786 5.153198 10.432593 24 6 0 2.181271 5.264682 9.070394 25 6 0 1.275632 5.875346 8.223213 26 6 0 0.192689 9.629690 2.811837 27 6 0 1.221297 9.171735 1.994939 28 6 0 1.317614 9.628087 0.693559 29 6 0 0.423887 10.533468 0.153338 30 6 0 -0.604501 11.000351 0.960155 31 6 0 -0.698087 10.542382 2.259010 32 1 0 4.029000 12.289408 4.960888 33 1 0 0.037745 12.824080 3.946394 34 1 0 0.992102 7.854251 5.328247 35 1 0 -2.085126 8.974984 4.125260 36 1 0 -2.727341 7.232237 8.981989 37 1 0 -1.127409 6.672887 10.482564 38 1 0 0.464629 5.578244 11.988084 39 1 0 3.110516 4.872010 8.683986 40 1 0 1.494769 5.956434 7.169150 41 1 0 1.937717 8.464935 2.381633 42 1 0 0.534351 10.864927 -0.868192 43 1 0 -1.329103 11.713525 0.596337 44 1 0 -0.907568 10.831505 5.209354 45 1 0 0.199081 9.920997 6.243255 46 1 0 -0.411924 6.452174 3.721640 47 1 0 -2.177884 6.517980 3.627582 48 1 0 -1.197572 7.387337 2.442091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849404 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647104 4.215477 4.784506 0.000000 5 N 5.382550 3.402127 5.619257 3.012766 0.000000 6 N 6.201808 4.665803 5.725022 3.113898 1.348677 7 N 7.487681 4.499059 5.767113 4.818897 2.185701 8 N 2.551103 5.225472 7.390823 2.793796 4.523504 9 N 9.328388 12.568405 13.214898 9.002779 10.430047 10 C 7.364256 5.127074 5.782333 4.237920 2.077012 11 C 6.297066 3.288125 5.641169 4.141494 1.342585 12 C 3.966811 2.903845 5.893297 2.414969 1.442428 13 C 3.993445 2.856099 4.868940 1.405029 2.493534 14 C 2.844636 3.066384 5.789339 2.437343 3.822680 15 C 3.752992 3.991144 5.463771 2.909517 5.033117 16 C 1.731180 4.206366 7.104400 2.955994 4.301146 17 C 1.711879 6.243375 9.474355 4.990946 5.951672 18 C 2.538391 6.274984 8.760763 4.097606 5.467043 19 C 8.171608 11.458557 12.308451 7.974430 9.425877 20 C 3.975452 7.546947 9.488603 4.771178 6.242533 21 C 4.688220 8.631874 10.857688 6.108246 7.266784 22 C 6.059644 9.846522 11.669508 6.985001 8.200921 23 C 6.749051 10.107840 11.256799 6.767212 8.246031 24 C 6.283982 9.205648 9.944669 5.592351 7.362195 25 C 4.971888 7.896631 8.988681 4.459126 6.311373 26 C 5.204069 2.363748 3.615427 2.349602 2.869956 27 C 6.352212 3.613493 2.343365 2.640378 3.661735 28 C 7.503033 4.066538 1.344051 4.021513 4.603041 29 C 7.740851 3.611724 2.347415 4.930862 4.929694 30 C 6.833726 2.344130 3.602712 4.781159 4.368537 31 C 5.531111 1.355791 4.055043 3.669335 3.335048 32 H 8.283701 6.172512 6.164550 4.913730 3.115215 33 H 6.209092 2.657632 5.893439 4.682438 2.125889 34 H 4.138964 4.753357 5.717077 0.972583 3.451022 35 H 2.844841 2.359734 6.090077 3.348653 4.011427 36 H 2.442388 7.132661 10.547887 6.047975 6.851326 37 H 4.410499 8.649175 11.383107 6.625265 7.511783 38 H 6.753081 10.704931 12.721962 8.011748 9.059005 39 H 7.106780 9.642801 9.787921 5.758896 7.680173 40 H 4.915143 7.283454 7.967262 3.582087 5.776851 41 H 6.501313 4.497515 2.583741 2.248332 3.931153 42 H 8.764798 4.498138 2.587584 5.970553 5.889495 43 H 7.269761 2.557575 4.499266 5.745220 5.020767 44 H 3.696819 2.323765 6.411102 3.345478 2.051449 45 H 3.624866 3.890346 6.706623 2.569304 2.057692 46 H 4.223837 4.805378 5.409690 2.567286 5.213662 47 H 3.538382 4.576957 6.401364 3.903288 5.931511 48 H 4.648437 3.724873 4.678756 3.271751 5.180288 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850052 6.687984 0.000000 9 N 9.806809 12.012161 7.606827 0.000000 10 C 1.318929 1.355934 6.151929 10.862772 0.000000 11 C 2.201379 1.318640 5.760531 11.720573 2.082932 12 C 2.440272 3.587302 3.289165 9.910177 3.467998 13 C 3.198427 4.419638 2.953943 9.960781 4.224073 14 C 4.643621 5.818287 2.463277 10.008212 5.715131 15 C 5.691124 6.889036 3.133097 10.287428 6.726771 16 C 4.971672 6.463435 1.301527 8.865653 6.189011 17 C 6.463219 8.097380 2.300812 7.744388 7.715759 18 C 5.740607 7.617302 1.376347 6.843749 7.044898 19 C 8.882230 11.095562 6.465072 1.159408 9.992594 20 C 6.220214 8.288884 2.455739 5.377791 7.515548 21 C 7.228523 9.254288 3.729588 4.819511 8.481729 22 C 7.971358 10.079540 4.867785 3.501339 9.180481 23 C 7.830517 10.036572 5.070829 2.586426 9.011436 24 C 6.910911 9.155670 4.228670 3.501590 8.108524 25 C 6.047299 8.245396 2.849240 4.820646 7.316234 26 C 3.621669 4.165735 4.410023 11.310549 4.258843 27 C 4.001101 4.543240 5.167538 11.524637 4.470225 28 C 4.963503 4.962369 6.510219 12.848992 5.124942 29 C 5.550939 5.068478 7.178685 13.908859 5.573350 30 C 5.280600 4.723205 6.658418 13.740173 5.399271 31 C 4.366843 4.258937 5.336345 12.503182 4.762339 32 H 2.094521 2.144691 6.882815 10.891492 1.077437 33 H 3.224369 2.146985 6.088960 12.467958 3.140519 34 H 3.497003 5.416922 1.961617 8.143545 4.744202 35 H 5.063494 5.866860 3.314897 10.914437 6.006022 36 H 7.350768 8.954463 3.340548 7.705668 8.581728 37 H 7.624192 9.511456 4.075865 5.620153 8.857348 38 H 8.840849 10.899142 5.825710 3.483120 10.017808 39 H 7.088804 9.347455 4.861810 3.484106 8.221075 40 H 5.505220 7.690866 2.492032 5.632029 6.768480 41 H 3.954694 4.918579 4.919570 10.749638 4.542490 42 H 6.462315 5.754315 8.247161 14.916722 6.339162 43 H 6.035859 5.192071 7.413526 14.629957 6.057783 44 H 3.283718 3.899773 3.763676 10.633882 4.107066 45 H 2.618276 4.195339 2.695629 8.930983 3.814371 46 H 5.622665 7.074590 2.924652 9.531940 6.711088 47 H 6.652018 7.841443 3.442832 10.486253 7.718286 48 H 5.880079 6.795566 4.132824 11.228157 6.761246 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439159 1.547846 0.000000 14 C 4.696056 2.528904 1.560222 0.000000 15 C 5.866765 3.896899 2.549975 1.529057 0.000000 16 C 5.365713 2.892098 2.503823 1.499645 2.477762 17 C 7.054235 4.644484 4.772256 3.903893 4.682965 18 C 6.703037 4.263512 4.238443 3.656524 4.326033 19 C 10.730378 8.836034 8.881288 8.881456 9.192106 20 C 7.544397 5.242691 5.249885 4.912727 5.438196 21 C 8.531219 6.309894 6.508874 6.131031 6.725168 22 C 9.485335 7.381080 7.567869 7.321311 7.829435 23 C 9.563973 7.548674 7.585128 7.508337 7.869303 24 C 8.698409 6.686903 6.541537 6.558260 6.808995 25 C 7.652616 5.486733 5.287344 5.200094 5.508801 26 C 3.289507 2.527679 1.516853 2.516186 3.004279 27 C 4.022396 3.635818 2.525820 3.555065 3.568027 28 C 4.602934 4.770995 3.793498 4.696200 4.572142 29 C 4.614743 5.106151 4.334252 5.072556 5.081152 30 C 3.982061 4.384030 3.832056 4.406773 4.702418 31 C 3.266273 3.081949 2.546910 3.134034 3.707946 32 H 3.123128 4.454047 5.119063 6.635898 7.563724 33 H 1.077244 2.824390 3.702175 4.709047 5.898016 34 H 4.704329 2.636353 1.919526 2.479703 3.009573 35 H 4.634533 2.753615 2.157487 1.089612 2.153875 36 H 7.918880 5.584692 5.822002 4.936900 5.688641 37 H 8.707377 6.489307 6.815421 6.306795 7.009194 38 H 10.311607 8.253819 8.534810 8.253654 8.805332 39 H 9.001861 7.131206 6.870195 7.025387 7.144765 40 H 7.110191 4.980092 4.552604 4.566417 4.737465 41 H 4.530836 3.894654 2.722372 3.780401 3.654378 42 H 5.438128 6.153153 5.413603 6.115846 6.037409 43 H 4.437524 5.042203 4.676269 5.095359 5.453644 44 H 2.639340 1.086296 2.183238 2.663897 4.134572 45 H 3.272498 1.087351 2.157227 2.846409 4.213050 46 H 6.183501 4.174979 2.772047 2.157853 1.088361 47 H 6.752562 4.686185 3.498522 2.163477 1.088354 48 H 5.818314 4.236232 2.805391 2.165446 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715938 6.598199 5.684343 0.000000 20 C 3.586473 2.530809 1.466033 4.218384 0.000000 21 C 4.714135 3.015064 2.496367 3.708436 1.398893 22 C 5.964670 4.392391 3.763910 2.446757 2.417182 23 C 6.305754 5.195478 4.257332 1.427018 2.791367 24 C 5.521169 4.938336 3.753446 2.446555 2.417678 25 C 4.140534 3.761284 2.479084 3.709155 1.398279 26 C 3.835224 6.192010 5.722828 10.258405 6.734904 27 C 4.828150 7.187972 6.530390 10.534593 7.363232 28 C 6.071598 8.466951 7.874991 11.877486 8.739429 29 C 6.522904 8.911622 8.507896 12.899059 9.517990 30 C 5.829129 8.135020 7.910537 12.682447 9.047152 31 C 4.500064 6.781965 6.560210 11.426556 7.714737 32 H 7.059072 8.501011 7.732359 10.104216 8.038241 33 H 5.474208 7.182828 7.017739 11.440552 8.010876 34 H 2.470605 4.214444 3.203801 7.088411 3.802997 35 H 2.117625 4.259869 4.326763 9.774130 5.691204 36 H 3.478434 1.076107 2.207416 6.598727 2.934284 37 H 4.825373 2.718526 2.721963 4.570573 2.155798 38 H 6.851483 5.050294 4.634634 2.667511 3.396655 39 H 6.157527 5.876033 4.619402 2.667716 3.397220 40 H 3.756286 4.032599 2.677010 4.580308 2.144386 41 H 4.848019 7.102748 6.268850 9.801700 6.920715 42 H 7.580100 9.971384 9.579905 13.921385 10.586447 43 H 6.474545 8.684546 8.601583 13.555199 9.809012 44 H 3.044655 4.662570 4.599636 9.535531 5.744070 45 H 2.631679 3.929753 3.455136 7.854417 4.314503 46 H 2.745163 4.782462 4.140529 8.473128 5.014437 47 H 2.699103 4.526537 4.395805 9.382146 5.560846 48 H 3.427872 5.713635 5.374994 10.150560 6.475072 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782773 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015554 9.053927 8.999725 7.885258 6.674642 27 C 8.706737 9.619107 9.369607 8.139330 7.047023 28 C 10.083723 11.000594 10.733164 9.484544 8.413116 29 C 10.820423 11.834051 11.694412 10.505352 9.356627 30 C 10.279600 11.387084 11.407793 10.316705 9.085845 31 C 8.923602 10.050470 10.126592 9.085141 7.826143 32 H 8.965283 9.528960 9.243446 8.345593 7.704803 33 H 8.978254 10.028606 10.214855 9.380543 8.252784 34 H 5.149404 6.027762 5.844303 4.703579 3.518136 35 H 6.802449 8.064190 8.377854 7.511514 6.139680 36 H 2.909872 4.235159 5.267306 5.289004 4.294262 37 H 1.080596 2.125994 3.378671 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399719 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136478 1.079651 41 H 8.286556 9.087261 8.705623 7.418926 6.424047 42 H 11.894986 12.899954 12.734552 11.526083 10.397070 43 H 10.990437 12.148134 12.253615 11.212491 9.951795 44 H 6.707925 7.877697 8.206740 7.445675 6.197840 45 H 5.310350 6.355918 6.568177 5.796815 4.631035 46 H 6.362803 7.338514 7.212635 6.061681 4.841977 47 H 6.749258 7.894678 8.044672 7.084998 5.784425 48 H 7.780735 8.868353 8.852756 7.736708 6.467166 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390002 2.373276 2.711019 2.385951 1.380404 32 H 5.139047 5.138086 5.713522 6.260408 6.255946 33 H 3.393428 4.306808 4.736388 4.447841 3.557540 34 H 3.181755 3.591551 4.973207 5.854978 5.614919 35 H 2.709642 3.938199 4.876654 4.949766 4.038842 36 H 7.234993 8.256650 9.528895 9.938484 9.113449 37 H 8.326186 9.154258 10.513608 11.135687 10.472661 38 H 10.034523 10.646533 12.028928 12.830320 12.335213 39 H 8.101319 8.173135 9.470042 10.584992 10.536388 40 H 5.845887 6.097984 7.446187 8.444978 8.270408 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898795 4.197543 5.176105 5.236879 4.263338 45 H 3.443767 4.433341 5.668866 6.124766 5.451779 46 H 3.360045 3.611775 4.716673 5.485282 5.324358 47 H 3.995972 4.611114 5.522659 5.913014 5.448151 48 H 2.664147 3.038906 3.795324 4.214933 3.949903 31 32 33 34 35 31 C 0.000000 32 H 5.718181 0.000000 33 H 2.931699 4.152732 0.000000 34 H 4.416221 5.387794 5.245905 0.000000 35 H 2.804194 7.004728 4.399331 3.488919 0.000000 36 H 7.763594 9.348389 8.016959 5.250808 5.199753 37 H 9.098579 9.413966 9.050760 5.696922 6.828776 38 H 10.984054 10.350166 10.832965 7.057751 8.936615 39 H 9.377574 8.350022 9.753057 4.964113 8.038102 40 H 7.067462 7.169749 7.724871 2.691339 5.585030 41 H 3.358316 5.064841 5.006048 3.154308 4.414029 42 H 3.376734 6.944054 5.221603 6.904315 5.947109 43 H 2.129375 6.934711 3.784771 6.532455 4.530394 44 H 2.971869 5.153340 2.541464 3.533685 2.451239 45 H 4.131010 4.682106 3.705333 2.395321 3.255525 46 H 4.353272 7.438470 6.391706 2.553095 3.054028 47 H 4.500955 8.579772 6.691603 3.837537 2.508617 48 H 3.199580 7.595505 5.774695 3.652750 2.478192 36 37 38 39 40 36 H 0.000000 37 H 2.263709 0.000000 38 H 4.686253 2.449371 0.000000 39 H 6.303971 4.943486 4.291451 0.000000 40 H 4.768676 4.285771 4.942301 2.466038 0.000000 41 H 8.176002 8.844858 10.138386 7.348756 5.423015 42 H 10.993687 12.213693 13.900997 11.567013 9.466498 43 H 9.610212 11.098927 13.062582 11.485931 9.182604 44 H 5.522597 6.719313 8.685093 7.983336 5.777399 45 H 4.826390 5.502865 7.206460 6.318694 4.272452 46 H 5.800080 6.802259 8.358600 6.287240 3.970713 47 H 5.429709 6.936733 8.818388 7.499574 5.132876 48 H 6.718223 8.072457 9.857064 7.990479 5.625058 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517424 0.000000 44 H 4.657500 6.246345 4.715462 0.000000 45 H 4.478292 7.181650 6.118512 1.767101 0.000000 46 H 3.371593 6.436955 6.187935 4.651613 4.331813 47 H 4.720296 6.816462 6.074748 4.766781 4.906346 48 H 3.315857 5.104034 4.705317 4.427657 4.776915 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389120 0.0704131 0.0657429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6405001537 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6006483151 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= 0.000001 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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1665. Iteration 1 A*A^-1 deviation from orthogonality is 3.14D-15 for 3445 3297. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1665. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2406 2172. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000068 0.000005635 0.000002192 2 9 0.000002878 0.000004281 0.000002010 3 9 -0.000002740 -0.000002390 -0.000001235 4 8 -0.000000991 -0.000001304 -0.000000707 5 7 0.000004886 -0.000001153 0.000000070 6 7 0.000004690 -0.000003749 -0.000000865 7 7 0.000007301 -0.000003045 -0.000000239 8 7 -0.000001457 0.000001279 0.000000305 9 7 -0.000003595 -0.000007444 -0.000003266 10 6 0.000006113 -0.000004774 -0.000001033 11 6 0.000006318 -0.000000861 0.000000394 12 6 0.000003072 0.000000543 0.000000621 13 6 0.000000192 0.000000660 0.000000379 14 6 -0.000001107 0.000003186 0.000001071 15 6 -0.000004021 0.000003374 0.000000803 16 6 -0.000000833 0.000003137 0.000001182 17 6 -0.000000310 0.000003992 0.000001495 18 6 -0.000001063 0.000001730 0.000000440 19 6 -0.000003401 -0.000005740 -0.000002852 20 6 -0.000001612 -0.000000264 -0.000000307 21 6 -0.000000902 -0.000000057 -0.000000068 22 6 -0.000001279 -0.000001959 -0.000000926 23 6 -0.000002559 -0.000004037 -0.000001814 24 6 -0.000003423 -0.000004198 -0.000001876 25 6 -0.000002854 -0.000002356 -0.000001267 26 6 0.000000232 0.000000808 0.000000403 27 6 -0.000001176 -0.000000878 -0.000000560 28 6 -0.000001356 -0.000000718 -0.000000425 29 6 -0.000000025 0.000001004 0.000000401 30 6 0.000001393 0.000002761 0.000001143 31 6 0.000001305 0.000002736 0.000001179 32 1 0.000006560 -0.000006669 -0.000001767 33 1 0.000006820 0.000000902 0.000001199 34 1 -0.000001358 -0.000001203 -0.000000570 35 1 -0.000000124 0.000004757 0.000001794 36 1 0.000000099 0.000004827 0.000001872 37 1 0.000000131 0.000001511 0.000000606 38 1 -0.000000825 -0.000001722 -0.000000770 39 1 -0.000004438 -0.000005774 -0.000002789 40 1 -0.000003491 -0.000002489 -0.000001399 41 1 -0.000002299 -0.000002244 -0.000001147 42 1 -0.000000181 0.000001066 0.000000396 43 1 0.000002425 0.000004144 0.000001906 44 1 0.000004026 0.000002346 0.000001385 45 1 0.000003111 0.000000070 0.000000438 46 1 -0.000005014 0.000001762 0.000000065 47 1 -0.000004969 0.000005022 0.000001322 48 1 -0.000004218 0.000003498 0.000000808 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007444 RMS 0.000002781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000258 RMS 0.000000052 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=-4.88D-12 R= 9.31D-01 Trust test= 9.31D-01 RLast= 6.13D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00146 0.00235 0.00319 0.00376 0.00692 Eigenvalues --- 0.00846 0.01147 0.01368 0.01687 0.01771 Eigenvalues --- 0.01828 0.01899 0.01961 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02229 0.02238 0.02241 Eigenvalues --- 0.02253 0.02257 0.02273 0.02282 0.02290 Eigenvalues --- 0.02302 0.02312 0.02318 0.02329 0.02559 Eigenvalues --- 0.02594 0.02672 0.03180 0.03858 0.04734 Eigenvalues --- 0.04842 0.04977 0.05390 0.05460 0.05592 Eigenvalues --- 0.05697 0.05970 0.05987 0.06552 0.07019 Eigenvalues --- 0.07575 0.08321 0.08491 0.09612 0.12762 Eigenvalues --- 0.14836 0.15573 0.15847 0.15899 0.15990 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16027 0.16083 0.16174 0.16492 0.17130 Eigenvalues --- 0.19214 0.19511 0.20986 0.22052 0.22271 Eigenvalues --- 0.22848 0.22903 0.23144 0.23650 0.24049 Eigenvalues --- 0.24308 0.24680 0.24950 0.25005 0.25077 Eigenvalues --- 0.25282 0.25662 0.25854 0.26526 0.26619 Eigenvalues --- 0.29550 0.30030 0.30584 0.31337 0.32567 Eigenvalues --- 0.33698 0.34141 0.34857 0.34951 0.34997 Eigenvalues --- 0.35062 0.35127 0.35370 0.35849 0.35951 Eigenvalues --- 0.35988 0.36003 0.36043 0.36070 0.36185 Eigenvalues --- 0.36412 0.36496 0.36636 0.37275 0.38524 Eigenvalues --- 0.39252 0.40359 0.41519 0.42382 0.42932 Eigenvalues --- 0.43265 0.43896 0.46116 0.46244 0.46928 Eigenvalues --- 0.47082 0.47336 0.47638 0.48027 0.48333 Eigenvalues --- 0.48840 0.49499 0.50702 0.52212 0.52858 Eigenvalues --- 0.53569 0.53803 0.54591 0.55814 0.60205 Eigenvalues --- 0.63663 0.67480 1.29097 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-6.54381854D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.25591 0.74409 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001588 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 0.00000 0.00000 -0.00000 0.00000 3.27146 R2 3.23498 -0.00000 -0.00000 0.00000 -0.00000 3.23498 R3 2.56207 0.00000 -0.00000 -0.00000 -0.00000 2.56207 R4 2.53989 -0.00000 0.00000 0.00000 0.00000 2.53989 R5 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R6 1.83791 0.00000 0.00000 0.00000 0.00000 1.83791 R7 2.54863 0.00000 0.00000 -0.00000 -0.00000 2.54863 R8 2.53712 0.00000 -0.00000 -0.00000 -0.00000 2.53712 R9 2.72579 0.00000 0.00000 -0.00000 0.00000 2.72579 R10 2.49241 -0.00000 -0.00000 0.00000 0.00000 2.49241 R11 2.56234 0.00000 -0.00000 -0.00000 -0.00000 2.56234 R12 2.49187 -0.00000 0.00000 0.00000 0.00000 2.49187 R13 2.45953 -0.00000 -0.00000 -0.00000 -0.00000 2.45953 R14 2.60092 -0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19096 0.00000 -0.00000 0.00000 0.00000 2.19096 R16 2.03606 0.00000 0.00000 -0.00000 0.00000 2.03606 R17 2.03570 -0.00000 -0.00000 0.00000 -0.00000 2.03570 R18 2.92501 -0.00000 0.00000 -0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 -0.00000 0.00000 2.05280 R20 2.05480 0.00000 0.00000 -0.00000 -0.00000 2.05480 R21 2.94839 -0.00000 -0.00000 -0.00000 -0.00000 2.94839 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05907 0.00000 0.00000 0.00000 0.00000 2.05907 R26 2.05670 0.00000 0.00000 -0.00000 0.00000 2.05670 R27 2.05669 0.00000 0.00000 -0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 -0.00000 0.00000 2.05700 R29 2.58397 0.00000 0.00000 -0.00000 0.00000 2.58397 R30 2.03355 0.00000 -0.00000 0.00000 -0.00000 2.03355 R31 2.77040 0.00000 0.00000 -0.00000 0.00000 2.77040 R32 2.69667 -0.00000 0.00000 -0.00000 -0.00000 2.69667 R33 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R34 2.64236 0.00000 -0.00000 0.00000 0.00000 2.64236 R35 2.60987 -0.00000 -0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 0.00000 -0.00000 0.00000 -0.00000 2.04203 R37 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64087 -0.00000 -0.00000 -0.00000 -0.00000 2.64087 R40 2.61221 -0.00000 0.00000 -0.00000 0.00000 2.61221 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 -0.00000 0.00000 -0.00000 2.04024 R43 2.62874 0.00000 -0.00000 0.00000 -0.00000 2.62874 R44 2.62672 0.00000 0.00000 -0.00000 0.00000 2.62672 R45 2.61242 -0.00000 -0.00000 0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 -0.00000 0.00000 -0.00000 2.03736 R47 2.61186 -0.00000 -0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 0.00000 0.00000 -0.00000 0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 -0.00000 0.00000 2.60859 R51 2.04058 -0.00000 -0.00000 0.00000 -0.00000 2.04058 A1 1.56208 -0.00000 -0.00000 -0.00000 -0.00000 1.56208 A2 1.85433 -0.00000 -0.00000 0.00000 -0.00000 1.85433 A3 1.91575 0.00000 0.00000 -0.00000 0.00000 1.91575 A4 2.12737 -0.00000 0.00000 0.00000 0.00000 2.12737 A5 2.23743 -0.00000 -0.00000 0.00000 -0.00000 2.23743 A6 1.78478 -0.00000 -0.00000 0.00000 -0.00000 1.78478 A7 1.78531 0.00000 0.00000 -0.00000 -0.00000 1.78531 A8 1.95806 -0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01154 0.00000 0.00000 0.00000 0.00000 2.01154 A10 2.12122 -0.00000 -0.00000 -0.00000 -0.00000 2.12122 A11 2.15040 -0.00000 0.00000 0.00000 0.00000 2.15040 A12 1.92736 -0.00000 -0.00000 0.00000 -0.00000 1.92736 A13 2.13894 0.00000 0.00000 0.00000 0.00000 2.13894 A14 2.21680 0.00000 -0.00000 -0.00000 -0.00000 2.21680 A15 1.97138 -0.00000 -0.00000 -0.00000 -0.00000 1.97138 A16 1.87805 0.00000 -0.00000 0.00000 -0.00000 1.87805 A17 1.88557 0.00000 0.00000 -0.00000 0.00000 1.88557 A18 1.93271 0.00000 -0.00000 0.00000 -0.00000 1.93271 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89846 -0.00000 -0.00000 0.00000 -0.00000 1.89846 A21 1.91363 -0.00000 0.00000 0.00000 0.00000 1.91363 A22 1.92782 -0.00000 -0.00000 -0.00000 -0.00000 1.92781 A23 1.86737 0.00000 -0.00000 -0.00000 -0.00000 1.86737 A24 1.90082 0.00000 0.00000 0.00000 0.00000 1.90082 A25 1.93953 -0.00000 -0.00000 0.00000 -0.00000 1.93953 A26 1.91474 -0.00000 0.00000 -0.00000 -0.00000 1.91474 A27 1.94185 -0.00000 -0.00000 0.00000 0.00000 1.94185 A28 1.91654 0.00000 0.00000 0.00000 0.00000 1.91654 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91611 -0.00000 -0.00000 -0.00000 -0.00000 1.91611 A31 1.91165 0.00000 -0.00000 -0.00000 -0.00000 1.91165 A32 1.89729 -0.00000 -0.00000 -0.00000 -0.00000 1.89729 A33 1.91840 -0.00000 -0.00000 -0.00000 -0.00000 1.91840 A34 1.92619 -0.00000 0.00000 -0.00000 0.00000 1.92619 A35 1.92875 -0.00000 -0.00000 0.00000 -0.00000 1.92875 A36 1.89860 0.00000 0.00000 0.00000 0.00000 1.89860 A37 1.89715 0.00000 0.00000 0.00000 0.00000 1.89715 A38 1.89412 0.00000 -0.00000 0.00000 -0.00000 1.89412 A39 1.98586 0.00000 -0.00000 -0.00000 -0.00000 1.98586 A40 2.15092 -0.00000 -0.00000 -0.00000 -0.00000 2.15092 A41 2.14637 0.00000 0.00000 0.00000 0.00000 2.14637 A42 1.92942 -0.00000 0.00000 0.00000 0.00000 1.92942 A43 2.10526 -0.00000 -0.00000 -0.00000 -0.00000 2.10526 A44 2.24838 0.00000 0.00000 0.00000 0.00000 2.24839 A45 1.98930 0.00000 -0.00000 -0.00000 -0.00000 1.98930 A46 2.08563 0.00000 0.00000 -0.00000 0.00000 2.08563 A47 2.20822 -0.00000 -0.00000 0.00000 -0.00000 2.20822 A48 2.11560 -0.00000 -0.00000 0.00000 -0.00000 2.11560 A49 2.09200 0.00000 0.00000 0.00000 0.00000 2.09200 A50 2.07558 -0.00000 -0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 -0.00000 0.00000 -0.00000 0.00000 2.10834 A52 2.09869 0.00000 0.00000 0.00000 0.00000 2.09869 A53 2.07607 0.00000 -0.00000 -0.00000 -0.00000 2.07607 A54 2.08995 0.00000 0.00000 0.00000 0.00000 2.08995 A55 2.09985 -0.00000 -0.00000 -0.00000 -0.00000 2.09985 A56 2.09336 0.00000 -0.00000 0.00000 0.00000 2.09336 A57 2.09376 -0.00000 0.00000 -0.00000 0.00000 2.09376 A58 2.09498 -0.00000 0.00000 -0.00000 0.00000 2.09498 A59 2.09444 0.00000 -0.00000 0.00000 -0.00000 2.09444 A60 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A61 2.09333 0.00000 0.00000 0.00000 0.00000 2.09333 A62 2.10009 -0.00000 -0.00000 -0.00000 -0.00000 2.10009 A63 2.10828 -0.00000 0.00000 -0.00000 0.00000 2.10828 A64 2.08217 0.00000 0.00000 0.00000 0.00000 2.08217 A65 2.09272 0.00000 -0.00000 -0.00000 -0.00000 2.09272 A66 2.10367 -0.00000 -0.00000 0.00000 -0.00000 2.10367 A67 2.13468 0.00000 -0.00000 0.00000 -0.00000 2.13468 A68 2.04482 -0.00000 0.00000 -0.00000 0.00000 2.04482 A69 2.08939 0.00000 -0.00000 0.00000 -0.00000 2.08939 A70 2.09042 -0.00000 0.00000 0.00000 0.00000 2.09042 A71 2.10338 0.00000 0.00000 -0.00000 -0.00000 2.10338 A72 2.06839 -0.00000 -0.00000 -0.00000 -0.00000 2.06839 A73 2.07459 -0.00000 0.00000 0.00000 0.00000 2.07459 A74 2.14020 0.00000 0.00000 0.00000 0.00000 2.14020 A75 2.06263 0.00000 0.00000 -0.00000 0.00000 2.06263 A76 2.09992 -0.00000 0.00000 0.00000 0.00000 2.09992 A77 2.12063 -0.00000 -0.00000 -0.00000 -0.00000 2.12063 A78 2.07782 0.00000 -0.00000 0.00000 0.00000 2.07782 A79 2.12174 0.00000 -0.00000 -0.00000 -0.00000 2.12174 A80 2.08362 -0.00000 0.00000 0.00000 0.00000 2.08362 A81 2.07383 0.00000 -0.00000 -0.00000 -0.00000 2.07383 A82 2.05767 0.00000 0.00000 -0.00000 0.00000 2.05767 A83 2.15150 -0.00000 -0.00000 0.00000 -0.00000 2.15150 A84 3.14146 -0.00000 -0.00000 0.00000 -0.00000 3.14146 A85 3.14147 -0.00000 -0.00000 0.00000 -0.00000 3.14147 D1 0.00054 -0.00000 -0.00000 0.00000 0.00000 0.00054 D2 3.13292 -0.00000 -0.00000 -0.00000 -0.00000 3.13292 D3 0.00533 0.00000 0.00000 -0.00000 0.00000 0.00533 D4 -3.12095 0.00000 -0.00000 -0.00000 -0.00000 -3.12095 D5 1.24345 0.00000 -0.00000 0.00000 -0.00000 1.24345 D6 -0.85139 -0.00000 -0.00000 0.00000 -0.00000 -0.85139 D7 -2.93463 0.00000 -0.00000 0.00000 -0.00000 -2.93463 D8 0.00645 -0.00000 0.00000 -0.00000 0.00000 0.00645 D9 3.07608 -0.00000 -0.00000 -0.00000 -0.00000 3.07608 D10 -0.00818 -0.00000 -0.00000 0.00000 -0.00000 -0.00818 D11 -3.13728 0.00000 0.00000 0.00000 0.00000 -3.13728 D12 -3.07202 0.00000 0.00000 0.00000 0.00000 -3.07202 D13 0.08207 0.00000 0.00000 0.00000 0.00000 0.08207 D14 -1.34771 0.00000 0.00001 -0.00000 0.00001 -1.34770 D15 2.79689 0.00000 0.00001 -0.00000 0.00001 2.79690 D16 0.74990 0.00000 0.00001 -0.00000 0.00001 0.74991 D17 1.70768 0.00000 0.00001 -0.00000 0.00001 1.70769 D18 -0.43091 0.00000 0.00001 -0.00000 0.00001 -0.43090 D19 -2.47790 0.00000 0.00001 -0.00000 0.00001 -2.47789 D20 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00287 D21 3.13049 0.00000 0.00000 0.00000 0.00000 3.13049 D22 -0.00180 -0.00000 -0.00000 0.00000 -0.00000 -0.00180 D23 -3.13501 -0.00000 -0.00000 -0.00000 -0.00000 -3.13501 D24 0.00589 0.00000 0.00000 -0.00000 0.00000 0.00589 D25 3.13429 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0.00435 D116 -3.14157 -0.00000 0.00000 0.00000 0.00000 -3.14157 D117 -0.00453 -0.00000 0.00000 -0.00000 0.00000 -0.00453 D118 3.13423 -0.00000 0.00000 0.00000 0.00000 3.13423 D119 3.14144 -0.00000 -0.00000 -0.00000 -0.00000 3.14144 D120 -0.00298 -0.00000 -0.00000 0.00000 -0.00000 -0.00298 D121 3.12265 0.00000 0.00000 0.00000 0.00000 3.12265 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 -0.00000 0.00000 -0.01617 D124 -3.13695 0.00000 0.00000 -0.00000 -0.00000 -3.13695 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.945167D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902565 8.103152 6.706894 2 9 0 -1.698136 11.030772 3.033317 3 9 0 2.321051 9.169918 -0.074336 4 8 0 1.177344 8.315342 4.492187 5 7 0 1.079671 11.286618 4.980819 6 7 0 2.365392 11.070313 5.325873 7 7 0 2.158761 13.024919 4.211950 8 7 0 -0.480472 7.326289 6.511770 9 7 0 3.576955 4.014958 12.028672 10 6 0 2.968345 12.140024 4.844478 11 6 0 0.977432 12.448238 4.315446 12 6 0 0.046912 10.313781 5.240814 13 6 0 0.063491 9.133608 4.239442 14 6 0 -1.258091 8.319203 4.395839 15 6 0 -1.262404 7.089518 3.487063 16 6 0 -1.427847 7.895335 5.824283 17 6 0 -2.170514 7.374863 8.072261 18 6 0 -0.877184 7.027855 7.795471 19 6 0 2.820679 4.525129 11.313131 20 6 0 0.069113 6.385340 8.712504 21 6 0 -0.209293 6.270916 10.078629 22 6 0 0.686424 5.659998 10.934119 23 6 0 1.889786 5.153206 10.432599 24 6 0 2.181284 5.264711 9.070404 25 6 0 1.275643 5.875370 8.223221 26 6 0 0.192689 9.629689 2.811837 27 6 0 1.221293 9.171732 1.994936 28 6 0 1.317609 9.628086 0.693557 29 6 0 0.423884 10.533472 0.153339 30 6 0 -0.604499 11.000357 0.960160 31 6 0 -0.698084 10.542387 2.259014 32 1 0 4.029011 12.289394 4.960860 33 1 0 0.037748 12.824085 3.946413 34 1 0 0.992101 7.854244 5.328244 35 1 0 -2.085125 8.974991 4.125264 36 1 0 -2.727349 7.232219 8.981983 37 1 0 -1.127433 6.672846 10.482556 38 1 0 0.464607 5.578212 11.988079 39 1 0 3.110539 4.872058 8.684000 40 1 0 1.494790 5.956473 7.169161 41 1 0 1.937710 8.464927 2.381627 42 1 0 0.534348 10.864933 -0.868190 43 1 0 -1.329098 11.713535 0.596345 44 1 0 -0.907558 10.831503 5.209361 45 1 0 0.199093 9.920991 6.243255 46 1 0 -0.411934 6.452175 3.721634 47 1 0 -2.177894 6.517987 3.627582 48 1 0 -1.197583 7.387343 2.442090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849410 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647108 4.215477 4.784506 0.000000 5 N 5.382564 3.402122 5.619256 3.012769 0.000000 6 N 6.201826 4.665795 5.725009 3.113897 1.348677 7 N 7.487694 4.499051 5.767115 4.818903 2.185701 8 N 2.551103 5.225470 7.390825 2.793796 4.523501 9 N 9.328389 12.568398 13.214905 9.002780 10.430038 10 C 7.364273 5.127064 5.782322 4.237921 2.077012 11 C 6.297076 3.288120 5.641177 4.141500 1.342585 12 C 3.966824 2.903844 5.893297 2.414969 1.442428 13 C 3.993450 2.856099 4.868940 1.405029 2.493534 14 C 2.844635 3.066384 5.789338 2.437343 3.822680 15 C 3.752984 3.991144 5.463770 2.909517 5.033117 16 C 1.731180 4.206366 7.104401 2.955995 4.301149 17 C 1.711879 6.243378 9.474356 4.990950 5.951684 18 C 2.538391 6.274983 8.760765 4.097608 5.467047 19 C 8.171609 11.458551 12.308456 7.974431 9.425869 20 C 3.975452 7.546944 9.488607 4.771180 6.242533 21 C 4.688220 8.631877 10.857696 6.108255 7.266799 22 C 6.059644 9.846523 11.669517 6.985008 8.200931 23 C 6.749051 10.107835 11.256804 6.767213 8.246025 24 C 6.283983 9.205638 9.944669 5.592345 7.362175 25 C 4.971889 7.896621 8.988680 4.459119 6.311353 26 C 5.204073 2.363748 3.615427 2.349602 2.869953 27 C 6.352213 3.613493 2.343365 2.640378 3.661734 28 C 7.503034 4.066538 1.344051 4.021512 4.603038 29 C 7.740853 3.611724 2.347415 4.930862 4.929690 30 C 6.833729 2.344130 3.602713 4.781159 4.368532 31 C 5.531115 1.355791 4.055043 3.669335 3.335044 32 H 8.283719 6.172501 6.164532 4.913730 3.115215 33 H 6.209098 2.657632 5.893457 4.682446 2.125889 34 H 4.138968 4.753356 5.717077 0.972583 3.451023 35 H 2.844842 2.359734 6.090076 3.348653 4.011425 36 H 2.442387 7.132665 10.547888 6.047979 6.851340 37 H 4.410499 8.649184 11.383119 6.625279 7.511811 38 H 6.753080 10.704935 12.721973 8.011759 9.059023 39 H 7.106781 9.642787 9.787918 5.758884 7.680140 40 H 4.915145 7.283439 7.967257 3.582070 5.776816 41 H 6.501314 4.497515 2.583741 2.248332 3.931154 42 H 8.764799 4.498138 2.587584 5.970553 5.889491 43 H 7.269765 2.557575 4.499266 5.745220 5.020761 44 H 3.696831 2.323766 6.411103 3.345478 2.051449 45 H 3.624884 3.890347 6.706622 2.569304 2.057693 46 H 4.223830 4.805377 5.409689 2.567285 5.213662 47 H 3.538369 4.576958 6.401363 3.903287 5.931511 48 H 4.648430 3.724873 4.678756 3.271752 5.180287 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850053 6.687982 0.000000 9 N 9.806805 12.012153 7.606828 0.000000 10 C 1.318929 1.355934 6.151930 10.862768 0.000000 11 C 2.201379 1.318640 5.760528 11.720562 2.082932 12 C 2.440272 3.587302 3.289160 9.910166 3.467998 13 C 3.198423 4.419640 2.953941 9.960778 4.224071 14 C 4.643619 5.818286 2.463277 10.008214 5.715129 15 C 5.691121 6.889036 3.133102 10.287438 6.726768 16 C 4.971677 6.463437 1.301527 8.865654 6.189015 17 C 6.463238 8.097392 2.300812 7.744388 7.715776 18 C 5.740617 7.617307 1.376347 6.843749 7.044907 19 C 8.882228 11.095555 6.465072 1.159408 9.992592 20 C 6.220220 8.288886 2.455740 5.377791 7.515554 21 C 7.228548 9.254305 3.729589 4.819511 8.481754 22 C 7.971378 10.079553 4.867786 3.501338 9.180502 23 C 7.830517 10.036567 5.070829 2.586426 9.011437 24 C 6.910892 9.155650 4.228671 3.501590 8.108504 25 C 6.047281 8.245377 2.849240 4.820646 7.316216 26 C 3.621659 4.165735 4.410022 11.310548 4.258835 27 C 4.001090 4.543242 5.167538 11.524639 4.470217 28 C 4.963489 4.962369 6.510220 12.848995 5.124930 29 C 5.550924 5.068474 7.178685 13.908861 5.573336 30 C 5.280587 4.723198 6.658418 13.740171 5.399257 31 C 4.366832 4.258931 5.336344 12.503179 4.762328 32 H 2.094521 2.144691 6.882817 10.891492 1.077437 33 H 3.224369 2.146985 6.088954 12.467943 3.140519 34 H 3.497003 5.416926 1.961617 8.143545 4.744204 35 H 5.063492 5.866857 3.314897 10.914437 6.006019 36 H 7.350791 8.954477 3.340548 7.705669 8.581749 37 H 7.624233 9.511488 4.075867 5.620152 8.857390 38 H 8.840880 10.899165 5.825711 3.483120 10.017840 39 H 7.088768 9.347420 4.861809 3.484106 8.221038 40 H 5.505181 7.690831 2.492030 5.632028 6.768442 41 H 3.954685 4.918585 4.919571 10.749643 4.542486 42 H 6.462300 5.754310 8.247161 14.916724 6.339146 43 H 6.035846 5.192061 7.413525 14.629954 6.057768 44 H 3.283719 3.899772 3.763668 10.633868 4.107066 45 H 2.618279 4.195339 2.695624 8.930969 3.814373 46 H 5.622662 7.074592 2.924659 9.531953 6.711087 47 H 6.652016 7.841443 3.442838 10.486265 7.718284 48 H 5.880074 6.795566 4.132828 11.228168 6.761242 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439162 1.547847 0.000000 14 C 4.696057 2.528904 1.560222 0.000000 15 C 5.866767 3.896899 2.549975 1.529057 0.000000 16 C 5.365713 2.892099 2.503823 1.499645 2.477762 17 C 7.054243 4.644493 4.772260 3.903892 4.682961 18 C 6.703038 4.263513 4.238444 3.656524 4.326034 19 C 10.730368 8.836024 8.881286 8.881458 9.192116 20 C 7.544394 5.242688 5.249885 4.912728 5.438201 21 C 8.531231 6.309902 6.508880 6.131033 6.725169 22 C 9.485342 7.381084 7.567874 7.321313 7.829438 23 C 9.563965 7.548666 7.585126 7.508338 7.869312 24 C 8.698387 6.686884 6.541529 6.558261 6.809008 25 C 7.652595 5.486714 5.287336 5.200094 5.508813 26 C 3.289511 2.527679 1.516853 2.516186 3.004279 27 C 4.022403 3.635818 2.525820 3.555064 3.568026 28 C 4.602941 4.770995 3.793498 4.696200 4.572141 29 C 4.614746 5.106150 4.334252 5.072556 5.081152 30 C 3.982061 4.384030 3.832056 4.406773 4.702419 31 C 3.266273 3.081949 2.546910 3.134034 3.707946 32 H 3.123128 4.454047 5.119060 6.635896 7.563720 33 H 1.077244 2.824390 3.702181 4.709048 5.898021 34 H 4.704333 2.636351 1.919525 2.479704 3.009575 35 H 4.634530 2.753615 2.157487 1.089612 2.153875 36 H 7.918890 5.584702 5.822007 4.936899 5.688635 37 H 8.707402 6.489327 6.815433 6.306798 7.009191 38 H 10.311622 8.253828 8.534818 8.253656 8.805333 39 H 9.001828 7.131178 6.870182 7.025387 7.144782 40 H 7.110158 4.980061 4.552587 4.566417 4.737483 41 H 4.530845 3.894654 2.722372 3.780401 3.654377 42 H 5.438131 6.153153 5.413603 6.115846 6.037409 43 H 4.437521 5.042203 4.676269 5.095359 5.453644 44 H 2.639338 1.086296 2.183238 2.663896 4.134571 45 H 3.272497 1.087351 2.157227 2.846411 4.213052 46 H 6.183504 4.174979 2.772046 2.157853 1.088361 47 H 6.752563 4.686185 3.498521 2.163478 1.088354 48 H 5.818316 4.236232 2.805392 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715939 6.598199 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714136 3.015063 2.496367 3.708436 1.398893 22 C 5.964671 4.392390 3.763910 2.446757 2.417182 23 C 6.305754 5.195478 4.257332 1.427017 2.791368 24 C 5.521169 4.938337 3.753446 2.446555 2.417678 25 C 4.140534 3.761285 2.479084 3.709155 1.398279 26 C 3.835225 6.192013 5.722829 10.258404 6.734904 27 C 4.828150 7.187974 6.530392 10.534596 7.363234 28 C 6.071599 8.466953 7.874992 11.877489 8.739431 29 C 6.522904 8.911624 8.507897 12.899061 9.517991 30 C 5.829130 8.135022 7.910537 12.682446 9.047152 31 C 4.500064 6.781968 6.560211 11.426553 7.714736 32 H 7.059076 8.501031 7.732371 10.104218 8.038251 33 H 5.474207 7.182831 7.017737 11.440538 8.010870 34 H 2.470606 4.214448 3.203804 7.088412 3.802999 35 H 2.117625 4.259869 4.326763 9.774130 5.691204 36 H 3.478433 1.076107 2.207416 6.598727 2.934284 37 H 4.825375 2.718523 2.721963 4.570572 2.155799 38 H 6.851484 5.050292 4.634634 2.667511 3.396655 39 H 6.157526 5.876034 4.619403 2.667716 3.397220 40 H 3.756287 4.032601 2.677011 4.580308 2.144386 41 H 4.848020 7.102750 6.268853 9.801704 6.920718 42 H 7.580100 9.971386 9.579907 13.921387 10.586448 43 H 6.474546 8.684548 8.601584 13.555196 9.809011 44 H 3.044653 4.662575 4.599633 9.535518 5.744063 45 H 2.631683 3.929766 3.455138 7.854405 4.314500 46 H 2.745163 4.782459 4.140532 8.473141 5.014444 47 H 2.699102 4.526529 4.395805 9.382157 5.560851 48 H 3.427872 5.713631 5.374995 10.150570 6.475077 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015560 9.053932 8.999724 7.885252 6.674636 27 C 8.706745 9.619114 9.369610 8.139327 7.047019 28 C 10.083730 11.000601 10.733167 9.484542 8.413113 29 C 10.820429 11.834056 11.694413 10.505348 9.356623 30 C 10.279605 11.387088 11.407792 10.316699 9.085839 31 C 8.923607 10.050474 10.126590 9.085134 7.826136 32 H 8.965314 9.528987 9.243450 8.345575 7.704786 33 H 8.978259 10.028607 10.214844 9.380521 8.252763 34 H 5.149412 6.027768 5.844304 4.703573 3.518129 35 H 6.802450 8.064191 8.377854 7.511513 6.139679 36 H 2.909870 4.235158 5.267307 5.289006 4.294264 37 H 1.080595 2.125994 3.378670 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399719 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286565 9.087270 8.705627 7.418925 6.424045 42 H 11.894993 12.899960 12.734554 11.526081 10.397067 43 H 10.990441 12.148137 12.253613 11.212484 9.951788 44 H 6.707928 7.877696 8.206729 7.445655 6.197820 45 H 5.310360 6.355923 6.568166 5.796792 4.631012 46 H 6.362806 7.338520 7.212647 6.061698 4.841993 47 H 6.749255 7.894678 8.044681 7.085015 5.784442 48 H 7.780737 8.868358 8.852765 7.736721 6.467177 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390002 2.373276 2.711019 2.385951 1.380404 32 H 5.139037 5.138074 5.713505 6.260388 6.255928 33 H 3.393440 4.306823 4.736405 4.447855 3.557551 34 H 3.181755 3.591552 4.973208 5.854978 5.614919 35 H 2.709641 3.938198 4.876654 4.949766 4.038842 36 H 7.234997 8.256653 9.528897 9.938486 9.113451 37 H 8.326198 9.154269 10.513619 11.135697 10.472671 38 H 10.034531 10.646543 12.028937 12.830329 12.335220 39 H 8.101308 8.173128 9.470036 10.584984 10.536378 40 H 5.845874 6.097974 7.446179 8.444969 8.270397 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898797 4.197545 5.176106 5.236881 4.263340 45 H 3.443766 4.433340 5.668865 6.124765 5.451778 46 H 3.360044 3.611774 4.716671 5.485281 5.324358 47 H 3.995972 4.611113 5.522659 5.913014 5.448151 48 H 2.664147 3.038906 3.795324 4.214933 3.949903 31 32 33 34 35 31 C 0.000000 32 H 5.718168 0.000000 33 H 2.931708 4.152732 0.000000 34 H 4.416221 5.387796 5.245909 0.000000 35 H 2.804194 7.004724 4.399330 3.488919 0.000000 36 H 7.763597 9.348414 8.016963 5.250813 5.199752 37 H 9.098590 9.414013 9.050776 5.696935 6.828778 38 H 10.984061 10.350205 10.832972 7.057761 8.936616 39 H 9.377563 8.349984 9.753026 4.964103 8.038100 40 H 7.067449 7.169710 7.724841 2.691320 5.585029 41 H 3.358316 5.064833 5.006063 3.154309 4.414028 42 H 3.376734 6.944033 5.221618 6.904316 5.947109 43 H 2.129375 6.934692 3.784778 6.532455 4.530395 44 H 2.971871 5.153341 2.541461 3.533682 2.451238 45 H 4.131009 4.682109 3.705330 2.395318 3.255527 46 H 4.353272 7.438468 6.391712 2.553098 3.054028 47 H 4.500956 8.579769 6.691606 3.837539 2.508617 48 H 3.199580 7.595498 5.774702 3.652752 2.478191 36 37 38 39 40 36 H 0.000000 37 H 2.263703 0.000000 38 H 4.686250 2.449370 0.000000 39 H 6.303974 4.943485 4.291451 0.000000 40 H 4.768680 4.285771 4.942301 2.466037 0.000000 41 H 8.176005 8.844870 10.138397 7.348751 5.423006 42 H 10.993689 12.213704 13.901005 11.567007 9.466490 43 H 9.610215 11.098937 13.062587 11.485920 9.182593 44 H 5.522604 6.719327 8.685098 7.983308 5.777370 45 H 4.826405 5.502889 7.206471 6.318661 4.272415 46 H 5.800076 6.802257 8.358603 6.287261 3.970737 47 H 5.429699 6.936723 8.818384 7.499597 5.132902 48 H 6.718218 8.072455 9.857066 7.990495 5.625074 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657502 6.246346 4.715464 0.000000 45 H 4.478291 7.181649 6.118512 1.767101 0.000000 46 H 3.371590 6.436954 6.187935 4.651612 4.331814 47 H 4.720294 6.816463 6.074749 4.766781 4.906348 48 H 3.315857 5.104034 4.705317 4.427657 4.776917 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389121 0.0704131 0.0657429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6404833783 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6006315391 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= -0.000001 -0.000006 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1621. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 1270 732. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1621. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 1301 829. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000146 0.000005645 0.000002185 2 9 0.000002898 0.000004269 0.000001986 3 9 -0.000002687 -0.000002403 -0.000001281 4 8 -0.000001072 -0.000001322 -0.000000634 5 7 0.000004735 -0.000001198 0.000000066 6 7 0.000004521 -0.000003719 -0.000000848 7 7 0.000007350 -0.000003064 -0.000000274 8 7 -0.000001434 0.000001261 0.000000262 9 7 -0.000003623 -0.000007433 -0.000003298 10 6 0.000006223 -0.000004660 -0.000001049 11 6 0.000006373 -0.000000986 0.000000464 12 6 0.000003155 0.000000587 0.000000602 13 6 0.000000247 0.000000788 0.000000279 14 6 -0.000001124 0.000003169 0.000001093 15 6 -0.000004024 0.000003379 0.000000802 16 6 -0.000000940 0.000003166 0.000001064 17 6 -0.000000272 0.000004009 0.000001502 18 6 -0.000001119 0.000001678 0.000000591 19 6 -0.000003230 -0.000005857 -0.000002688 20 6 -0.000001630 -0.000000244 -0.000000295 21 6 -0.000000870 -0.000000044 -0.000000115 22 6 -0.000001372 -0.000001882 -0.000000907 23 6 -0.000002657 -0.000003986 -0.000001832 24 6 -0.000003423 -0.000004212 -0.000002016 25 6 -0.000002898 -0.000002353 -0.000001270 26 6 0.000000148 0.000000880 0.000000319 27 6 -0.000001305 -0.000000828 -0.000000418 28 6 -0.000001334 -0.000000740 -0.000000416 29 6 -0.000000073 0.000001057 0.000000365 30 6 0.000001332 0.000002740 0.000001274 31 6 0.000001491 0.000002569 0.000001201 32 1 0.000006560 -0.000006658 -0.000001750 33 1 0.000006835 0.000000885 0.000001183 34 1 -0.000001314 -0.000001177 -0.000000615 35 1 -0.000000106 0.000004724 0.000001815 36 1 0.000000120 0.000004820 0.000001869 37 1 0.000000153 0.000001552 0.000000611 38 1 -0.000000795 -0.000001704 -0.000000759 39 1 -0.000004424 -0.000005820 -0.000002789 40 1 -0.000003501 -0.000002516 -0.000001408 41 1 -0.000002275 -0.000002241 -0.000001154 42 1 -0.000000169 0.000001065 0.000000374 43 1 0.000002418 0.000004147 0.000001887 44 1 0.000004058 0.000002328 0.000001400 45 1 0.000003112 0.000000072 0.000000415 46 1 -0.000005022 0.000001758 0.000000057 47 1 -0.000004969 0.000005016 0.000001318 48 1 -0.000004212 0.000003485 0.000000830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007433 RMS 0.000002781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000072 RMS 0.000000014 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= -5.91D-11 DEPred=-1.95D-11 R= 3.04D+00 Trust test= 3.04D+00 RLast= 4.60D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00201 0.00230 0.00290 0.00351 0.00692 Eigenvalues --- 0.00845 0.01138 0.01359 0.01687 0.01765 Eigenvalues --- 0.01826 0.01894 0.01960 0.02110 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02241 Eigenvalues --- 0.02253 0.02257 0.02273 0.02282 0.02289 Eigenvalues --- 0.02301 0.02312 0.02318 0.02329 0.02545 Eigenvalues --- 0.02595 0.02670 0.03180 0.03828 0.04731 Eigenvalues --- 0.04834 0.04978 0.05389 0.05452 0.05592 Eigenvalues --- 0.05697 0.05955 0.05984 0.06541 0.06958 Eigenvalues --- 0.07550 0.08270 0.08467 0.09611 0.12750 Eigenvalues --- 0.14813 0.15530 0.15829 0.15902 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16010 Eigenvalues --- 0.16027 0.16081 0.16175 0.16476 0.17130 Eigenvalues --- 0.19215 0.19498 0.20997 0.22051 0.22275 Eigenvalues --- 0.22824 0.22895 0.23132 0.23644 0.24059 Eigenvalues --- 0.24319 0.24679 0.24952 0.25004 0.25082 Eigenvalues --- 0.25298 0.25670 0.25834 0.26501 0.26596 Eigenvalues --- 0.29486 0.30033 0.30547 0.31300 0.32536 Eigenvalues --- 0.33682 0.34153 0.34844 0.34942 0.34993 Eigenvalues --- 0.35054 0.35122 0.35368 0.35847 0.35950 Eigenvalues --- 0.35988 0.36004 0.36043 0.36064 0.36182 Eigenvalues --- 0.36412 0.36496 0.36634 0.37286 0.38526 Eigenvalues --- 0.39278 0.40352 0.41513 0.42379 0.42933 Eigenvalues --- 0.43253 0.43856 0.46113 0.46243 0.46895 Eigenvalues --- 0.47044 0.47336 0.47635 0.48028 0.48336 Eigenvalues --- 0.48842 0.49480 0.50685 0.52209 0.52814 Eigenvalues --- 0.53529 0.53795 0.54598 0.55835 0.60191 Eigenvalues --- 0.63634 0.67561 1.29059 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-2.96443492D-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= 2.00779948D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001143 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 -0.00000 0.00000 -0.00000 -0.00000 3.27146 R2 3.23498 0.00000 0.00000 0.00000 0.00000 3.23498 R3 2.56207 -0.00000 0.00000 0.00000 0.00000 2.56207 R4 2.53989 0.00000 0.00000 0.00000 0.00000 2.53989 R5 2.65512 -0.00000 0.00000 -0.00000 -0.00000 2.65512 R6 1.83791 -0.00000 0.00000 -0.00000 -0.00000 1.83791 R7 2.54863 -0.00000 0.00000 -0.00000 -0.00000 2.54863 R8 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R9 2.72579 -0.00000 0.00000 -0.00000 -0.00000 2.72579 R10 2.49241 0.00000 0.00000 0.00000 0.00000 2.49241 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49187 -0.00000 0.00000 -0.00000 -0.00000 2.49187 R13 2.45953 0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60092 0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19096 0.00000 0.00000 -0.00000 -0.00000 2.19096 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92501 0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05480 0.00000 0.00000 0.00000 0.00000 2.05480 R21 2.94839 0.00000 0.00000 0.00000 0.00000 2.94839 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 -0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05907 -0.00000 0.00000 -0.00000 -0.00000 2.05907 R26 2.05670 0.00000 0.00000 -0.00000 -0.00000 2.05670 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58397 -0.00000 0.00000 -0.00000 -0.00000 2.58397 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69667 -0.00000 0.00000 -0.00000 -0.00000 2.69667 R33 2.64352 -0.00000 0.00000 -0.00000 -0.00000 2.64352 R34 2.64236 0.00000 0.00000 0.00000 0.00000 2.64236 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64087 -0.00000 0.00000 0.00000 0.00000 2.64087 R40 2.61221 0.00000 0.00000 -0.00000 -0.00000 2.61221 R41 2.04143 -0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62874 -0.00000 0.00000 -0.00000 -0.00000 2.62874 R44 2.62672 -0.00000 0.00000 -0.00000 -0.00000 2.62672 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85433 0.00000 0.00000 0.00000 0.00000 1.85433 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12737 -0.00000 0.00000 -0.00000 -0.00000 2.12737 A5 2.23743 -0.00000 0.00000 0.00000 0.00000 2.23743 A6 1.78478 -0.00000 0.00000 0.00000 0.00000 1.78478 A7 1.78531 -0.00000 0.00000 0.00000 0.00000 1.78531 A8 1.95806 0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01154 -0.00000 0.00000 -0.00000 -0.00000 2.01154 A10 2.12122 0.00000 0.00000 0.00000 0.00000 2.12122 A11 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13894 0.00000 0.00000 -0.00000 -0.00000 2.13894 A14 2.21680 -0.00000 0.00000 0.00000 0.00000 2.21680 A15 1.97138 0.00000 0.00000 0.00000 0.00000 1.97138 A16 1.87805 -0.00000 0.00000 0.00000 0.00000 1.87805 A17 1.88557 -0.00000 0.00000 -0.00000 -0.00000 1.88557 A18 1.93271 -0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.89600 -0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89846 0.00000 0.00000 0.00000 0.00000 1.89846 A21 1.91363 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.418874D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902561 8.103161 6.706896 2 9 0 -1.698140 11.030767 3.033313 3 9 0 2.321058 9.169922 -0.074332 4 8 0 1.177345 8.315347 4.492190 5 7 0 1.079665 11.286621 4.980821 6 7 0 2.365385 11.070321 5.325882 7 7 0 2.158755 13.024923 4.211953 8 7 0 -0.480472 7.326286 6.511768 9 7 0 3.576953 4.014946 12.028666 10 6 0 2.968337 12.140031 4.844488 11 6 0 0.977427 12.448239 4.315444 12 6 0 0.046907 10.313783 5.240813 13 6 0 0.063491 9.133609 4.239442 14 6 0 -1.258090 8.319201 4.395837 15 6 0 -1.262398 7.089515 3.487064 16 6 0 -1.427846 7.895334 5.824282 17 6 0 -2.170510 7.374873 8.072264 18 6 0 -0.877182 7.027858 7.795471 19 6 0 2.820677 4.525120 11.313126 20 6 0 0.069114 6.385340 8.712503 21 6 0 -0.209283 6.270932 10.078632 22 6 0 0.686433 5.660011 10.934120 23 6 0 1.889786 5.153201 10.432595 24 6 0 2.181274 5.264689 9.070397 25 6 0 1.275635 5.875352 8.223215 26 6 0 0.192689 9.629689 2.811837 27 6 0 1.221296 9.171734 1.994938 28 6 0 1.317613 9.628087 0.693558 29 6 0 0.423887 10.533470 0.153338 30 6 0 -0.604500 11.000353 0.960158 31 6 0 -0.698085 10.542384 2.259012 32 1 0 4.029003 12.289405 4.960876 33 1 0 0.037743 12.824082 3.946404 34 1 0 0.992102 7.854247 5.328246 35 1 0 -2.085125 8.974986 4.125261 36 1 0 -2.727343 7.232233 8.981988 37 1 0 -1.127415 6.672877 10.482562 38 1 0 0.464623 5.578237 11.988083 39 1 0 3.110522 4.872022 8.683990 40 1 0 1.494775 5.956444 7.169153 41 1 0 1.937715 8.464932 2.381631 42 1 0 0.534351 10.864931 -0.868191 43 1 0 -1.329100 11.713529 0.596340 44 1 0 -0.907565 10.831503 5.209358 45 1 0 0.199086 9.920993 6.243255 46 1 0 -0.411927 6.452173 3.721638 47 1 0 -2.177887 6.517982 3.627582 48 1 0 -1.197575 7.387338 2.442090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849405 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647105 4.215477 4.784506 0.000000 5 N 5.382553 3.402124 5.619256 3.012768 0.000000 6 N 6.201814 4.665798 5.725015 3.113898 1.348677 7 N 7.487684 4.499054 5.767115 4.818901 2.185701 8 N 2.551103 5.225471 7.390824 2.793796 4.523503 9 N 9.328388 12.568402 13.214901 9.002779 10.430044 10 C 7.364261 5.127069 5.782327 4.237921 2.077012 11 C 6.297067 3.288122 5.641174 4.141497 1.342585 12 C 3.966814 2.903844 5.893297 2.414969 1.442428 13 C 3.993447 2.856099 4.868940 1.405029 2.493534 14 C 2.844636 3.066384 5.789339 2.437343 3.822680 15 C 3.752990 3.991144 5.463771 2.909517 5.033117 16 C 1.731179 4.206365 7.104401 2.955995 4.301147 17 C 1.711879 6.243374 9.474355 4.990947 5.951675 18 C 2.538391 6.274983 8.760764 4.097607 5.467044 19 C 8.171608 11.458554 12.308453 7.974430 9.425875 20 C 3.975452 7.546945 9.488605 4.771179 6.242533 21 C 4.688220 8.631874 10.857691 6.108249 7.266788 22 C 6.059644 9.846521 11.669511 6.985003 8.200924 23 C 6.749051 10.107838 11.256801 6.767212 8.246029 24 C 6.283983 9.205645 9.944670 5.592349 7.362190 25 C 4.971888 7.896628 8.988682 4.459124 6.311367 26 C 5.204070 2.363748 3.615427 2.349602 2.869955 27 C 6.352212 3.613493 2.343365 2.640378 3.661735 28 C 7.503033 4.066538 1.344051 4.021513 4.603039 29 C 7.740851 3.611724 2.347415 4.930862 4.929692 30 C 6.833726 2.344130 3.602713 4.781159 4.368534 31 C 5.531112 1.355791 4.055043 3.669335 3.335046 32 H 8.283707 6.172506 6.164541 4.913731 3.115215 33 H 6.209090 2.657632 5.893449 4.682443 2.125889 34 H 4.138965 4.753356 5.717077 0.972583 3.451023 35 H 2.844841 2.359734 6.090077 3.348653 4.011426 36 H 2.442388 7.132661 10.547887 6.047976 6.851329 37 H 4.410499 8.649176 11.383111 6.625269 7.511790 38 H 6.753081 10.704931 12.721966 8.011751 9.059009 39 H 7.106780 9.642797 9.787921 5.758893 7.680164 40 H 4.915143 7.283450 7.967262 3.582083 5.776842 41 H 6.501313 4.497515 2.583741 2.248332 3.931153 42 H 8.764798 4.498138 2.587584 5.970553 5.889493 43 H 7.269761 2.557575 4.499266 5.745220 5.020764 44 H 3.696821 2.323766 6.411103 3.345478 2.051449 45 H 3.624872 3.890347 6.706622 2.569304 2.057693 46 H 4.223835 4.805378 5.409691 2.567285 5.213662 47 H 3.538379 4.576958 6.401364 3.903287 5.931511 48 H 4.648435 3.724873 4.678757 3.271751 5.180288 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850053 6.687984 0.000000 9 N 9.806810 12.012159 7.606827 0.000000 10 C 1.318929 1.355934 6.151930 10.862773 0.000000 11 C 2.201379 1.318640 5.760530 11.720569 2.082932 12 C 2.440272 3.587302 3.289163 9.910173 3.467998 13 C 3.198425 4.419639 2.953943 9.960780 4.224073 14 C 4.643620 5.818287 2.463277 10.008212 5.715130 15 C 5.691122 6.889036 3.133098 10.287431 6.726770 16 C 4.971674 6.463435 1.301527 8.865653 6.189013 17 C 6.463226 8.097382 2.300812 7.744388 7.715764 18 C 5.740611 7.617304 1.376347 6.843749 7.044902 19 C 8.882232 11.095561 6.465072 1.159408 9.992595 20 C 6.220217 8.288885 2.455740 5.377791 7.515551 21 C 7.228532 9.254292 3.729589 4.819511 8.481737 22 C 7.971365 10.079544 4.867786 3.501338 9.180489 23 C 7.830519 10.036571 5.070829 2.586425 9.011439 24 C 6.910908 9.155666 4.228671 3.501590 8.108521 25 C 6.047296 8.245392 2.849240 4.820646 7.316232 26 C 3.621664 4.165735 4.410023 11.310549 4.258839 27 C 4.001095 4.543242 5.167538 11.524638 4.470221 28 C 4.963495 4.962369 6.510220 12.848993 5.124936 29 C 5.550931 5.068476 7.178685 13.908860 5.573343 30 C 5.280593 4.723201 6.658418 13.740172 5.399264 31 C 4.366837 4.258934 5.336345 12.503181 4.762334 32 H 2.094521 2.144691 6.882817 10.891495 1.077437 33 H 3.224369 2.146985 6.088957 12.467952 3.140519 34 H 3.497004 5.416925 1.961617 8.143545 4.744204 35 H 5.063493 5.866858 3.314897 10.914437 6.006021 36 H 7.350776 8.954465 3.340548 7.705669 8.581734 37 H 7.624205 9.511464 4.075866 5.620152 8.857361 38 H 8.840859 10.899148 5.825710 3.483120 10.017818 39 H 7.088796 9.347448 4.861810 3.484106 8.221068 40 H 5.505211 7.690859 2.492031 5.632028 6.768472 41 H 3.954690 4.918583 4.919571 10.749640 4.542488 42 H 6.462307 5.754313 8.247161 14.916723 6.339154 43 H 6.035852 5.192065 7.413525 14.629956 6.057775 44 H 3.283719 3.899772 3.763672 10.633875 4.107066 45 H 2.618277 4.195339 2.695627 8.930977 3.814372 46 H 5.622664 7.074592 2.924654 9.531944 6.711088 47 H 6.652017 7.841444 3.442834 10.486257 7.718285 48 H 5.880076 6.795566 4.132825 11.228160 6.761244 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439161 1.547846 0.000000 14 C 4.696057 2.528904 1.560222 0.000000 15 C 5.866767 3.896899 2.549975 1.529057 0.000000 16 C 5.365712 2.892098 2.503823 1.499645 2.477762 17 C 7.054235 4.644485 4.772256 3.903893 4.682964 18 C 6.703036 4.263511 4.238443 3.656524 4.326033 19 C 10.730375 8.836029 8.881287 8.881457 9.192109 20 C 7.544395 5.242689 5.249885 4.912727 5.438198 21 C 8.531221 6.309895 6.508875 6.131032 6.725168 22 C 9.485335 7.381080 7.567870 7.321312 7.829436 23 C 9.563970 7.548670 7.585127 7.508337 7.869306 24 C 8.698403 6.686897 6.541535 6.558260 6.808999 25 C 7.652610 5.486727 5.287342 5.200094 5.508804 26 C 3.289509 2.527679 1.516853 2.516186 3.004279 27 C 4.022400 3.635818 2.525820 3.555065 3.568027 28 C 4.602938 4.770995 3.793498 4.696200 4.572142 29 C 4.614745 5.106150 4.334252 5.072557 5.081153 30 C 3.982061 4.384030 3.832056 4.406773 4.702419 31 C 3.266273 3.081949 2.546910 3.134034 3.707946 32 H 3.123128 4.454047 5.119062 6.635897 7.563722 33 H 1.077244 2.824390 3.702179 4.709047 5.898019 34 H 4.704332 2.636352 1.919526 2.479703 3.009574 35 H 4.634531 2.753615 2.157487 1.089612 2.153875 36 H 7.918880 5.584694 5.822003 4.936900 5.688639 37 H 8.707382 6.489311 6.815424 6.306796 7.009193 38 H 10.311609 8.253820 8.534812 8.253655 8.805332 39 H 9.001853 7.131197 6.870192 7.025387 7.144770 40 H 7.110183 4.980083 4.552599 4.566417 4.737470 41 H 4.530841 3.894654 2.722372 3.780401 3.654378 42 H 5.438130 6.153153 5.413603 6.115846 6.037410 43 H 4.437522 5.042203 4.676269 5.095359 5.453645 44 H 2.639339 1.086296 2.183238 2.663896 4.134571 45 H 3.272497 1.087351 2.157227 2.846410 4.213051 46 H 6.183503 4.174979 2.772046 2.157853 1.088361 47 H 6.752563 4.686185 3.498521 2.163478 1.088354 48 H 5.818316 4.236232 2.805392 2.165446 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715939 6.598199 5.684343 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714135 3.015064 2.496367 3.708435 1.398893 22 C 5.964671 4.392391 3.763910 2.446757 2.417182 23 C 6.305754 5.195478 4.257332 1.427017 2.791367 24 C 5.521169 4.938337 3.753446 2.446555 2.417678 25 C 4.140534 3.761284 2.479084 3.709155 1.398279 26 C 3.835224 6.192010 5.722828 10.258404 6.734904 27 C 4.828150 7.187973 6.530391 10.534594 7.363233 28 C 6.071598 8.466952 7.874991 11.877487 8.739430 29 C 6.522904 8.911622 8.507896 12.899060 9.517991 30 C 5.829129 8.135020 7.910537 12.682446 9.047152 31 C 4.500064 6.781966 6.560210 11.426554 7.714736 32 H 7.059074 8.501018 7.732364 10.104220 8.038246 33 H 5.474206 7.182825 7.017736 11.440546 8.010873 34 H 2.470605 4.214445 3.203802 7.088411 3.802998 35 H 2.117625 4.259869 4.326763 9.774130 5.691204 36 H 3.478433 1.076107 2.207416 6.598727 2.934284 37 H 4.825373 2.718525 2.721963 4.570572 2.155799 38 H 6.851483 5.050293 4.634634 2.667511 3.396655 39 H 6.157527 5.876033 4.619402 2.667716 3.397220 40 H 3.756287 4.032600 2.677010 4.580308 2.144386 41 H 4.848020 7.102749 6.268852 9.801702 6.920717 42 H 7.580100 9.971384 9.579906 13.921385 10.586448 43 H 6.474545 8.684546 8.601583 13.555198 9.809011 44 H 3.044653 4.662569 4.599633 9.535525 5.744066 45 H 2.631681 3.929757 3.455136 7.854412 4.314501 46 H 2.745163 4.782461 4.140530 8.473132 5.014439 47 H 2.699102 4.526535 4.395806 9.382150 5.560848 48 H 3.427872 5.713634 5.374994 10.150563 6.475073 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782773 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015556 9.053928 8.999724 7.885256 6.674641 27 C 8.706740 9.619109 9.369608 8.139330 7.047023 28 C 10.083725 11.000596 10.733165 9.484545 8.413116 29 C 10.820424 11.834052 11.694413 10.505351 9.356626 30 C 10.279601 11.387084 11.407793 10.316703 9.085843 31 C 8.923603 10.050471 10.126591 9.085139 7.826141 32 H 8.965294 9.528970 9.243450 8.345591 7.704801 33 H 8.978252 10.028603 10.214850 9.380536 8.252778 34 H 5.149406 6.027764 5.844303 4.703578 3.518134 35 H 6.802449 8.064190 8.377854 7.511514 6.139680 36 H 2.909872 4.235159 5.267306 5.289004 4.294263 37 H 1.080595 2.125994 3.378671 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399719 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136478 1.079651 41 H 8.286559 9.087264 8.705624 7.418927 6.424048 42 H 11.894988 12.899956 12.734553 11.526083 10.397070 43 H 10.990437 12.148134 12.253614 11.212489 9.951793 44 H 6.707923 7.877694 8.206735 7.445668 6.197833 45 H 5.310351 6.355918 6.568172 5.796807 4.631027 46 H 6.362804 7.338516 7.212639 6.061686 4.841982 47 H 6.749258 7.894678 8.044675 7.085003 5.784430 48 H 7.780736 8.868355 8.852759 7.736712 6.467169 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390002 2.373276 2.711019 2.385951 1.380404 32 H 5.139042 5.138080 5.713514 6.260398 6.255937 33 H 3.393435 4.306816 4.736397 4.447849 3.557546 34 H 3.181755 3.591551 4.973207 5.854978 5.614919 35 H 2.709641 3.938199 4.876654 4.949766 4.038842 36 H 7.234994 8.256651 9.528896 9.938484 9.113449 37 H 8.326189 9.154261 10.513611 11.135689 10.472663 38 H 10.034525 10.646536 12.028930 12.830322 12.335214 39 H 8.101316 8.173134 9.470041 10.584990 10.536385 40 H 5.845884 6.097982 7.446186 8.444976 8.270405 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140641 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898796 4.197544 5.176106 5.236880 4.263339 45 H 3.443767 4.433340 5.668865 6.124765 5.451778 46 H 3.360045 3.611776 4.716673 5.485283 5.324359 47 H 3.995972 4.611114 5.522660 5.913014 5.448151 48 H 2.664148 3.038906 3.795325 4.214934 3.949904 31 32 33 34 35 31 C 0.000000 32 H 5.718174 0.000000 33 H 2.931704 4.152732 0.000000 34 H 4.416221 5.387796 5.245907 0.000000 35 H 2.804193 7.004726 4.399330 3.488919 0.000000 36 H 7.763594 9.348397 8.016956 5.250810 5.199753 37 H 9.098581 9.413981 9.050761 5.696926 6.828777 38 H 10.984055 10.350179 10.832963 7.057754 8.936615 39 H 9.377571 8.350015 9.753048 4.964110 8.038101 40 H 7.067458 7.169742 7.724863 2.691334 5.585030 41 H 3.358316 5.064837 5.006056 3.154308 4.414028 42 H 3.376734 6.944043 5.221611 6.904316 5.947109 43 H 2.129375 6.934701 3.784775 6.532455 4.530394 44 H 2.971870 5.153340 2.541462 3.533683 2.451239 45 H 4.131009 4.682107 3.705331 2.395320 3.255527 46 H 4.353273 7.438470 6.391709 2.553096 3.054028 47 H 4.500956 8.579771 6.691604 3.837537 2.508617 48 H 3.199581 7.595502 5.774700 3.652750 2.478192 36 37 38 39 40 36 H 0.000000 37 H 2.263707 0.000000 38 H 4.686252 2.449371 0.000000 39 H 6.303972 4.943486 4.291451 0.000000 40 H 4.768678 4.285771 4.942301 2.466037 0.000000 41 H 8.176003 8.844861 10.138389 7.348756 5.423014 42 H 10.993687 12.213696 13.900999 11.567012 9.466496 43 H 9.610212 11.098929 13.062582 11.485928 9.182601 44 H 5.522597 6.719314 8.685092 7.983327 5.777390 45 H 4.826394 5.502871 7.206462 6.318683 4.272441 46 H 5.800079 6.802259 8.358601 6.287246 3.970720 47 H 5.429707 6.936731 8.818387 7.499581 5.132884 48 H 6.718222 8.072457 9.857065 7.990483 5.625062 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517424 0.000000 44 H 4.657501 6.246346 4.715463 0.000000 45 H 4.478291 7.181649 6.118512 1.767101 0.000000 46 H 3.371593 6.436956 6.187936 4.651612 4.331813 47 H 4.720295 6.816463 6.074749 4.766781 4.906347 48 H 3.315857 5.104035 4.705318 4.427657 4.776916 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389121 0.0704131 0.0657429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6405459408 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6006941011 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= 0.000002 0.000004 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1665. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1363 31. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1665. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2019 78. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 A.U. after 3 cycles NFock= 3 Conv=0.61D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000047 0.000005651 0.000002190 2 9 0.000002867 0.000004281 0.000002015 3 9 -0.000002742 -0.000002389 -0.000001234 4 8 -0.000001016 -0.000001328 -0.000000682 5 7 0.000004781 -0.000001260 0.000000105 6 7 0.000004643 -0.000003709 -0.000000864 7 7 0.000007376 -0.000003049 -0.000000257 8 7 -0.000001461 0.000001253 0.000000364 9 7 -0.000003646 -0.000007412 -0.000003319 10 6 0.000006137 -0.000004714 -0.000001042 11 6 0.000006367 -0.000000879 0.000000406 12 6 0.000003091 0.000000563 0.000000624 13 6 0.000000223 0.000000719 0.000000382 14 6 -0.000001109 0.000003173 0.000001059 15 6 -0.000004020 0.000003365 0.000000795 16 6 -0.000000836 0.000003137 0.000001174 17 6 -0.000000237 0.000003980 0.000001497 18 6 -0.000001058 0.000001715 0.000000452 19 6 -0.000003111 -0.000005938 -0.000002572 20 6 -0.000001628 -0.000000250 -0.000000318 21 6 -0.000000891 -0.000000040 -0.000000153 22 6 -0.000001462 -0.000001869 -0.000000865 23 6 -0.000002678 -0.000003962 -0.000001895 24 6 -0.000003407 -0.000004173 -0.000002103 25 6 -0.000002937 -0.000002323 -0.000001263 26 6 0.000000192 0.000000824 0.000000400 27 6 -0.000001193 -0.000000868 -0.000000549 28 6 -0.000001364 -0.000000698 -0.000000460 29 6 -0.000000033 0.000001003 0.000000414 30 6 0.000001397 0.000002745 0.000001162 31 6 0.000001363 0.000002696 0.000001158 32 1 0.000006545 -0.000006669 -0.000001764 33 1 0.000006805 0.000000902 0.000001184 34 1 -0.000001345 -0.000001188 -0.000000591 35 1 -0.000000126 0.000004753 0.000001796 36 1 0.000000104 0.000004822 0.000001864 37 1 0.000000148 0.000001514 0.000000613 38 1 -0.000000801 -0.000001732 -0.000000743 39 1 -0.000004403 -0.000005803 -0.000002777 40 1 -0.000003489 -0.000002502 -0.000001379 41 1 -0.000002287 -0.000002250 -0.000001141 42 1 -0.000000179 0.000001061 0.000000404 43 1 0.000002421 0.000004146 0.000001901 44 1 0.000004040 0.000002344 0.000001394 45 1 0.000003112 0.000000072 0.000000417 46 1 -0.000005018 0.000001764 0.000000064 47 1 -0.000004969 0.000005024 0.000001323 48 1 -0.000004215 0.000003498 0.000000813 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007412 RMS 0.000002781 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 0.000000035 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= 1.07D-10 DEPred=-1.42D-12 R=-7.56D+01 Trust test=-7.56D+01 RLast= 3.15D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00164 0.00234 0.00313 0.00364 0.00691 Eigenvalues --- 0.00845 0.01143 0.01364 0.01687 0.01770 Eigenvalues --- 0.01827 0.01896 0.01960 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02229 0.02238 0.02241 Eigenvalues --- 0.02253 0.02257 0.02273 0.02282 0.02291 Eigenvalues --- 0.02302 0.02312 0.02318 0.02329 0.02556 Eigenvalues --- 0.02595 0.02669 0.03181 0.03852 0.04734 Eigenvalues --- 0.04840 0.04977 0.05389 0.05456 0.05592 Eigenvalues --- 0.05697 0.05963 0.05980 0.06549 0.06999 Eigenvalues --- 0.07568 0.08316 0.08487 0.09609 0.12758 Eigenvalues --- 0.14837 0.15568 0.15850 0.15899 0.15991 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16012 Eigenvalues --- 0.16027 0.16083 0.16174 0.16493 0.17137 Eigenvalues --- 0.19216 0.19503 0.20974 0.22051 0.22267 Eigenvalues --- 0.22845 0.22896 0.23144 0.23648 0.24045 Eigenvalues --- 0.24298 0.24678 0.24951 0.25006 0.25075 Eigenvalues --- 0.25284 0.25652 0.25852 0.26528 0.26619 Eigenvalues --- 0.29540 0.30030 0.30573 0.31310 0.32553 Eigenvalues --- 0.33684 0.34131 0.34853 0.34950 0.34995 Eigenvalues --- 0.35060 0.35125 0.35370 0.35849 0.35950 Eigenvalues --- 0.35989 0.36005 0.36045 0.36067 0.36183 Eigenvalues --- 0.36411 0.36495 0.36635 0.37293 0.38521 Eigenvalues --- 0.39255 0.40359 0.41514 0.42385 0.42930 Eigenvalues --- 0.43261 0.43886 0.46112 0.46239 0.46919 Eigenvalues --- 0.47088 0.47338 0.47637 0.48027 0.48337 Eigenvalues --- 0.48840 0.49495 0.50694 0.52206 0.52825 Eigenvalues --- 0.53548 0.53800 0.54597 0.55812 0.60203 Eigenvalues --- 0.63650 0.67478 1.29100 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-2.97895078D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.64051803D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004690 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 0.00000 0.00000 0.00000 0.00000 3.27146 R2 3.23498 -0.00000 0.00000 -0.00000 -0.00000 3.23498 R3 2.56207 0.00000 0.00000 -0.00000 -0.00000 2.56207 R4 2.53989 -0.00000 0.00000 0.00000 0.00000 2.53989 R5 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R6 1.83791 0.00000 0.00000 -0.00000 -0.00000 1.83791 R7 2.54863 0.00000 0.00000 -0.00000 -0.00000 2.54863 R8 2.53712 0.00000 0.00000 -0.00000 -0.00000 2.53712 R9 2.72579 0.00000 0.00000 0.00000 0.00000 2.72579 R10 2.49241 -0.00000 0.00000 0.00000 0.00000 2.49241 R11 2.56234 0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49187 -0.00000 0.00000 0.00000 0.00000 2.49187 R13 2.45953 -0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60092 -0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19096 -0.00000 0.00000 0.00000 0.00000 2.19096 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92501 -0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05480 0.00000 0.00000 -0.00000 -0.00000 2.05480 R21 2.94839 -0.00000 0.00000 -0.00000 -0.00000 2.94839 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05907 0.00000 0.00000 0.00000 0.00000 2.05907 R26 2.05670 0.00000 0.00000 -0.00000 -0.00000 2.05670 R27 2.05669 -0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58397 -0.00000 0.00000 0.00000 0.00000 2.58397 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 -0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69667 0.00000 0.00000 0.00000 0.00000 2.69667 R33 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R34 2.64236 -0.00000 0.00000 -0.00000 -0.00000 2.64236 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64087 0.00000 0.00000 -0.00000 -0.00000 2.64087 R40 2.61221 0.00000 0.00000 0.00000 0.00000 2.61221 R41 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62874 0.00000 0.00000 0.00000 0.00000 2.62874 R44 2.62672 0.00000 0.00000 0.00000 0.00000 2.62672 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 -0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85433 -0.00000 0.00000 -0.00000 -0.00000 1.85433 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12737 -0.00000 0.00000 0.00000 0.00000 2.12737 A5 2.23743 -0.00000 0.00000 -0.00000 -0.00000 2.23743 A6 1.78478 -0.00000 0.00000 -0.00000 -0.00000 1.78478 A7 1.78531 -0.00000 0.00000 -0.00000 -0.00000 1.78531 A8 1.95806 -0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01154 0.00000 0.00000 0.00000 0.00000 2.01154 A10 2.12122 -0.00000 0.00000 -0.00000 -0.00000 2.12122 A11 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13894 0.00000 0.00000 0.00000 0.00000 2.13895 A14 2.21680 0.00000 0.00000 -0.00000 -0.00000 2.21680 A15 1.97138 -0.00000 0.00000 -0.00000 -0.00000 1.97138 A16 1.87805 0.00000 0.00000 -0.00000 -0.00000 1.87805 A17 1.88557 0.00000 0.00000 0.00000 0.00000 1.88557 A18 1.93271 0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.89600 0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89846 -0.00000 0.00000 -0.00000 -0.00000 1.89845 A21 1.91363 -0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 -0.00150 D104 3.13875 0.00000 0.00000 0.00000 0.00000 3.13876 D105 0.02865 0.00000 0.00000 -0.00000 -0.00000 0.02865 D106 -3.13394 0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11940 -0.00000 0.00000 -0.00000 -0.00000 -3.11940 D108 0.00120 -0.00000 0.00000 0.00000 0.00000 0.00120 D109 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D110 -0.00129 0.00000 0.00000 -0.00000 -0.00000 -0.00129 D111 0.00109 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D112 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D113 -3.13827 -0.00000 0.00000 -0.00000 -0.00000 -3.13827 D114 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D115 0.00435 -0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D117 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D118 3.13423 -0.00000 0.00000 0.00000 0.00000 3.13423 D119 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12265 0.00000 0.00000 0.00000 0.00000 3.12265 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 0.00000 0.00000 0.00000 0.00000 -0.01617 D124 -3.13695 0.00000 0.00000 -0.00000 -0.00000 -3.13695 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000264 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-2.086793D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902579 8.103119 6.706882 2 9 0 -1.698121 11.030788 3.033336 3 9 0 2.321031 9.169910 -0.074349 4 8 0 1.177340 8.315322 4.492175 5 7 0 1.079692 11.286604 4.980812 6 7 0 2.365421 11.070284 5.325827 7 7 0 2.158773 13.024911 4.211945 8 7 0 -0.480472 7.326295 6.511773 9 7 0 3.576962 4.015002 12.028696 10 6 0 2.968368 12.139998 4.844435 11 6 0 0.977443 12.448237 4.315464 12 6 0 0.046932 10.313770 5.240817 13 6 0 0.063494 9.133600 4.239441 14 6 0 -1.258094 8.319208 4.395840 15 6 0 -1.262424 7.089527 3.487058 16 6 0 -1.427850 7.895332 5.824283 17 6 0 -2.170529 7.374831 8.072250 18 6 0 -0.877191 7.027845 7.795469 19 6 0 2.820683 4.525163 11.313150 20 6 0 0.069108 6.385339 8.712506 21 6 0 -0.209322 6.270874 10.078623 22 6 0 0.686397 5.659967 10.934118 23 6 0 1.889788 5.153228 10.432612 24 6 0 2.181310 5.264773 9.070426 25 6 0 1.275666 5.875421 8.223237 26 6 0 0.192689 9.629687 2.811838 27 6 0 1.221284 9.171724 1.994928 28 6 0 1.317598 9.628084 0.693551 29 6 0 0.423879 10.533483 0.153344 30 6 0 -0.604495 11.000374 0.960173 31 6 0 -0.698078 10.542397 2.259025 32 1 0 4.029039 12.289358 4.960790 33 1 0 0.037751 12.824097 3.946462 34 1 0 0.992100 7.854230 5.328236 35 1 0 -2.085124 8.975004 4.125273 36 1 0 -2.727370 7.232173 8.981966 37 1 0 -1.127485 6.672761 10.482541 38 1 0 0.464560 5.578148 11.988072 39 1 0 3.110587 4.872161 8.684032 40 1 0 1.494834 5.956555 7.169184 41 1 0 1.937696 8.464909 2.381611 42 1 0 0.534340 10.864948 -0.868184 43 1 0 -1.329089 11.713561 0.596365 44 1 0 -0.907536 10.831496 5.209378 45 1 0 0.199123 9.920976 6.243256 46 1 0 -0.411959 6.452175 3.721620 47 1 0 -2.177919 6.518003 3.627580 48 1 0 -1.197608 7.387358 2.442086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849423 0.000000 3 F 8.626080 5.410560 0.000000 4 O 4.647117 4.215477 4.784506 0.000000 5 N 5.382599 3.402110 5.619250 3.012776 0.000000 6 N 6.201871 4.665774 5.724971 3.113893 1.348676 7 N 7.487726 4.499032 5.767121 4.818919 2.185701 8 N 2.551103 5.225462 7.390829 2.793795 4.523493 9 N 9.328389 12.568383 13.214921 9.002782 10.430015 10 C 7.364314 5.127041 5.782292 4.237926 2.077012 11 C 6.297102 3.288108 5.641198 4.141518 1.342585 12 C 3.966855 2.903842 5.893296 2.414971 1.442428 13 C 3.993463 2.856098 4.868940 1.405029 2.493535 14 C 2.844633 3.066383 5.789338 2.437342 3.822679 15 C 3.752965 3.991144 5.463769 2.909515 5.033116 16 C 1.731180 4.206365 7.104401 2.955997 4.301154 17 C 1.711879 6.243384 9.474360 4.990960 5.951713 18 C 2.538392 6.274981 8.760771 4.097614 5.467057 19 C 8.171610 11.458537 12.308472 7.974433 9.425849 20 C 3.975452 7.546937 9.488615 4.771185 6.242532 21 C 4.688218 8.631881 10.857714 6.108273 7.266827 22 C 6.059643 9.846522 11.669537 6.985024 8.200950 23 C 6.749052 10.107823 11.256818 6.767216 8.246010 24 C 6.283985 9.205616 9.944674 5.592332 7.362129 25 C 4.971891 7.896600 8.988681 4.459104 6.311309 26 C 5.204081 2.363748 3.615427 2.349602 2.869947 27 C 6.352218 3.613493 2.343365 2.640378 3.661730 28 C 7.503037 4.066538 1.344051 4.021512 4.603031 29 C 7.740857 3.611725 2.347415 4.930862 4.929679 30 C 6.833736 2.344130 3.602713 4.781159 4.368518 31 C 5.531125 1.355791 4.055043 3.669335 3.335032 32 H 8.283765 6.172474 6.164485 4.913731 3.115215 33 H 6.209114 2.657633 5.893503 4.682470 2.125890 34 H 4.138978 4.753354 5.717080 0.972583 3.451024 35 H 2.844841 2.359734 6.090076 3.348652 4.011422 36 H 2.442386 7.132673 10.547892 6.047991 6.851376 37 H 4.410496 8.649200 11.383143 6.625308 7.511870 38 H 6.753078 10.704941 12.721998 8.011781 9.059058 39 H 7.106783 9.642755 9.787916 5.758860 7.680068 40 H 4.915150 7.283408 7.967247 3.582033 5.776740 41 H 6.501317 4.497515 2.583740 2.248332 3.931155 42 H 8.764802 4.498138 2.587584 5.970552 5.889479 43 H 7.269772 2.557575 4.499266 5.745220 5.020746 44 H 3.696858 2.323768 6.411106 3.345478 2.051448 45 H 3.624928 3.890347 6.706619 2.569303 2.057694 46 H 4.223813 4.805376 5.409686 2.567282 5.213663 47 H 3.538337 4.576959 6.401362 3.903285 5.931510 48 H 4.648412 3.724872 4.678756 3.271751 5.180284 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850054 6.687978 0.000000 9 N 9.806798 12.012132 7.606830 0.000000 10 C 1.318929 1.355934 6.151930 10.862760 0.000000 11 C 2.201379 1.318640 5.760518 11.720533 2.082932 12 C 2.440272 3.587302 3.289147 9.910140 3.467998 13 C 3.198413 4.419644 2.953937 9.960773 4.224067 14 C 4.643615 5.818286 2.463279 10.008219 5.715126 15 C 5.691112 6.889038 3.133115 10.287465 6.726762 16 C 4.971687 6.463442 1.301527 8.865655 6.189024 17 C 6.463284 8.097420 2.300812 7.744389 7.715819 18 C 5.740642 7.617318 1.376348 6.843750 7.044930 19 C 8.882224 11.095538 6.465074 1.159408 9.992588 20 C 6.220237 8.288888 2.455741 5.377792 7.515569 21 C 7.228603 9.254340 3.729592 4.819511 8.481808 22 C 7.971422 10.079579 4.867789 3.501338 9.180547 23 C 7.830519 10.036556 5.070831 2.586426 9.011438 24 C 6.910851 9.155604 4.228671 3.501590 8.108463 25 C 6.047243 8.245335 2.849240 4.820647 7.316179 26 C 3.621633 4.165734 4.410020 11.310546 4.258815 27 C 4.001058 4.543248 5.167540 11.524647 4.470195 28 C 4.963452 4.962369 6.510222 12.849005 5.124899 29 C 5.550885 5.068463 7.178686 13.908864 5.573298 30 C 5.280551 4.723180 6.658416 13.740167 5.399221 31 C 4.366803 4.258917 5.336341 12.503172 4.762300 32 H 2.094521 2.144691 6.882821 10.891494 1.077437 33 H 3.224369 2.146985 6.088941 12.467906 3.140519 34 H 3.497002 5.416935 1.961617 8.143546 4.744208 35 H 5.063485 5.866850 3.314896 10.914437 6.006011 36 H 7.350847 8.954513 3.340548 7.705670 8.581802 37 H 7.624322 9.511555 4.075871 5.620151 8.857479 38 H 8.840946 10.899210 5.825714 3.483119 10.017908 39 H 7.088691 9.347344 4.861809 3.484107 8.220960 40 H 5.505098 7.690756 2.492029 5.632028 6.768362 41 H 3.954660 4.918599 4.919575 10.749656 4.542473 42 H 6.462260 5.754298 8.247162 14.916730 6.339106 43 H 6.035811 5.192036 7.413522 14.629947 6.057729 44 H 3.283721 3.899769 3.763649 10.633834 4.107066 45 H 2.618288 4.195339 2.695610 8.930937 3.814378 46 H 5.622655 7.074599 2.924677 9.531988 6.711084 47 H 6.652010 7.841443 3.442853 10.486296 7.718279 48 H 5.880058 6.795565 4.132840 11.228196 6.761229 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439171 1.547847 0.000000 14 C 4.696059 2.528905 1.560222 0.000000 15 C 5.866773 3.896900 2.549975 1.529058 0.000000 16 C 5.365715 2.892102 2.503825 1.499645 2.477762 17 C 7.054262 4.644514 4.772269 3.903892 4.682951 18 C 6.703040 4.263514 4.238446 3.656526 4.326039 19 C 10.730342 8.836000 8.881281 8.881463 9.192140 20 C 7.544387 5.242679 5.249884 4.912730 5.438213 21 C 8.531250 6.309917 6.508893 6.131037 6.725172 22 C 9.485352 7.381089 7.567882 7.321317 7.829447 23 C 9.563944 7.548645 7.585122 7.508342 7.869334 24 C 8.698339 6.686841 6.541512 6.558264 6.809040 25 C 7.652551 5.486671 5.287318 5.200097 5.508843 26 C 3.289521 2.527678 1.516853 2.516186 3.004278 27 C 4.022422 3.635817 2.525820 3.555064 3.568025 28 C 4.602957 4.770994 3.793498 4.696200 4.572140 29 C 4.614755 5.106148 4.334252 5.072556 5.081152 30 C 3.982061 4.384027 3.832056 4.406774 4.702419 31 C 3.266272 3.081947 2.546909 3.134034 3.707946 32 H 3.123128 4.454047 5.119053 6.635890 7.563710 33 H 1.077244 2.824390 3.702198 4.709054 5.898034 34 H 4.704341 2.636347 1.919524 2.479706 3.009582 35 H 4.634526 2.753616 2.157486 1.089612 2.153874 36 H 7.918914 5.584728 5.822018 4.936898 5.688622 37 H 8.707449 6.489366 6.815457 6.306803 7.009185 38 H 10.311648 8.253846 8.534833 8.253661 8.805337 39 H 9.001756 7.131116 6.870155 7.025389 7.144821 40 H 7.110087 4.979994 4.552553 4.566418 4.737525 41 H 4.530868 3.894654 2.722373 3.780400 3.654375 42 H 5.438139 6.153151 5.413603 6.115846 6.037409 43 H 4.437514 5.042200 4.676269 5.095359 5.453645 44 H 2.639332 1.086296 2.183238 2.663893 4.134569 45 H 3.272493 1.087351 2.157228 2.846417 4.213057 46 H 6.183514 4.174980 2.772045 2.157853 1.088361 47 H 6.752566 4.686186 3.498521 2.163478 1.088355 48 H 5.818323 4.236233 2.805392 2.165446 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715941 6.598199 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218385 0.000000 21 C 4.714137 3.015060 2.496367 3.708436 1.398893 22 C 5.964673 4.392388 3.763910 2.446757 2.417182 23 C 6.305756 5.195479 4.257333 1.427018 2.791368 24 C 5.521170 4.938339 3.753447 2.446555 2.417679 25 C 4.140534 3.761288 2.479085 3.709156 1.398278 26 C 3.835225 6.192019 5.722831 10.258403 6.734905 27 C 4.828151 7.187980 6.530397 10.534603 7.363240 28 C 6.071599 8.466957 7.874997 11.877498 8.739437 29 C 6.522905 8.911628 8.507900 12.899064 9.517994 30 C 5.829130 8.135027 7.910538 12.682442 9.047152 31 C 4.500065 6.781974 6.560211 11.426547 7.714734 32 H 7.059087 8.501082 7.732400 10.104223 8.038275 33 H 5.474205 7.182836 7.017728 11.440503 8.010853 34 H 2.470609 4.214458 3.203810 7.088413 3.803004 35 H 2.117625 4.259868 4.326762 9.774130 5.691203 36 H 3.478433 1.076107 2.207416 6.598728 2.934284 37 H 4.825377 2.718518 2.721964 4.570572 2.155799 38 H 6.851485 5.050289 4.634634 2.667511 3.396656 39 H 6.157527 5.876037 4.619403 2.667716 3.397221 40 H 3.756287 4.032606 2.677012 4.580307 2.144386 41 H 4.848021 7.102756 6.268859 9.801717 6.920727 42 H 7.580101 9.971389 9.579909 13.921392 10.586452 43 H 6.474546 8.684553 8.601584 13.555190 9.809009 44 H 3.044650 4.662588 4.599625 9.535486 5.744045 45 H 2.631693 3.929799 3.455144 7.854375 4.314490 46 H 2.745165 4.782451 4.140541 8.473174 5.014462 47 H 2.699100 4.526511 4.395808 9.382186 5.560864 48 H 3.427872 5.713622 5.375000 10.150596 6.475089 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421629 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015573 9.053942 8.999724 7.885240 6.674623 27 C 8.706761 9.619130 9.369617 8.139323 7.047014 28 C 10.083746 11.000617 10.733175 9.484541 8.413110 29 C 10.820442 11.834068 11.694417 10.505342 9.356616 30 C 10.279614 11.387095 11.407790 10.316687 9.085827 31 C 8.923616 10.050480 10.126585 9.085118 7.826120 32 H 8.965382 9.529046 9.243462 8.345538 7.704752 33 H 8.978262 10.028601 10.214814 9.380471 8.252717 34 H 5.149428 6.027782 5.844306 4.703562 3.518114 35 H 6.802451 8.064191 8.377853 7.511512 6.139677 36 H 2.909865 4.235155 5.267308 5.289009 4.294268 37 H 1.080595 2.125993 3.378670 3.863240 3.393426 38 H 2.140088 1.080150 2.152042 3.399719 3.862673 39 H 3.863039 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286584 9.087289 8.705639 7.418926 6.424043 42 H 11.895005 12.899973 12.734559 11.526077 10.397062 43 H 10.990448 12.148141 12.253608 11.212470 9.951774 44 H 6.707931 7.877690 8.206701 7.445607 6.197774 45 H 5.310378 6.355928 6.568141 5.796738 4.630959 46 H 6.362815 7.338536 7.212677 6.061739 4.842032 47 H 6.749252 7.894684 8.044707 7.085057 5.784482 48 H 7.780742 8.868369 8.852788 7.736752 6.467205 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390002 2.373276 2.711019 2.385951 1.380404 32 H 5.139011 5.138041 5.713460 6.260337 6.255882 33 H 3.393470 4.306863 4.736448 4.447894 3.557579 34 H 3.181755 3.591553 4.973209 5.854979 5.614919 35 H 2.709641 3.938198 4.876653 4.949765 4.038842 36 H 7.235005 8.256659 9.528902 9.938490 9.113457 37 H 8.326220 9.154294 10.513642 11.135718 10.472690 38 H 10.034548 10.646564 12.028959 12.830346 12.335232 39 H 8.101287 8.173115 9.470026 10.584971 10.536357 40 H 5.845848 6.097955 7.446164 8.444953 8.270375 41 H 2.141694 1.078126 2.141738 3.396441 3.861580 42 H 3.896814 3.396515 2.140641 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898799 4.197547 5.176109 5.236884 4.263343 45 H 3.443766 4.433337 5.668862 6.124762 5.451777 46 H 3.360042 3.611771 4.716669 5.485280 5.324357 47 H 3.995971 4.611113 5.522659 5.913015 5.448153 48 H 2.664147 3.038906 3.795324 4.214933 3.949903 31 32 33 34 35 31 C 0.000000 32 H 5.718133 0.000000 33 H 2.931731 4.152732 0.000000 34 H 4.416220 5.387799 5.245919 0.000000 35 H 2.804194 7.004714 4.399329 3.488920 0.000000 36 H 7.763604 9.348477 8.016970 5.250824 5.199751 37 H 9.098609 9.414118 9.050803 5.696961 6.828781 38 H 10.984072 10.350291 10.832979 7.057780 8.936617 39 H 9.377538 8.349904 9.752957 4.964080 8.038098 40 H 7.067423 7.169630 7.724776 2.691282 5.585027 41 H 3.358316 5.064809 5.006103 3.154311 4.414027 42 H 3.376734 6.943976 5.221656 6.904317 5.947108 43 H 2.129375 6.934644 3.784798 6.532454 4.530395 44 H 2.971873 5.153341 2.541453 3.533676 2.451237 45 H 4.131009 4.682116 3.705323 2.395311 3.255534 46 H 4.353271 7.438461 6.391728 2.553106 3.054028 47 H 4.500957 8.579761 6.691614 3.837545 2.508617 48 H 3.199580 7.595480 5.774721 3.652759 2.478190 36 37 38 39 40 36 H 0.000000 37 H 2.263691 0.000000 38 H 4.686244 2.449369 0.000000 39 H 6.303979 4.943485 4.291451 0.000000 40 H 4.768687 4.285772 4.942300 2.466036 0.000000 41 H 8.176011 8.844896 10.138422 7.348743 5.422990 42 H 10.993692 12.213724 13.901023 11.566995 9.466475 43 H 9.610220 11.098954 13.062597 11.485897 9.182571 44 H 5.522621 6.719353 8.685103 7.983246 5.777307 45 H 4.826443 5.502937 7.206491 6.318587 4.272334 46 H 5.800066 6.802255 8.358614 6.287313 3.970792 47 H 5.429676 6.936703 8.818381 7.499653 5.132961 48 H 6.718206 8.072452 9.857073 7.990535 5.625113 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657504 6.246350 4.715467 0.000000 45 H 4.478289 7.181646 6.118511 1.767101 0.000000 46 H 3.371587 6.436952 6.187935 4.651610 4.331818 47 H 4.720293 6.816463 6.074751 4.766778 4.906354 48 H 3.315856 5.104034 4.705317 4.427656 4.776920 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389122 0.0704132 0.0657427 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6404839536 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6006321127 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= 0.000003 -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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3322. Iteration 1 A*A^-1 deviation from orthogonality is 4.08D-15 for 1301 829. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3322. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 1363 31. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 A.U. after 4 cycles NFock= 4 Conv=0.71D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000157 0.000005666 0.000002211 2 9 0.000002872 0.000004305 0.000002009 3 9 -0.000002745 -0.000002372 -0.000001253 4 8 -0.000001079 -0.000001347 -0.000000504 5 7 0.000004526 -0.000001297 0.000000194 6 7 0.000004597 -0.000003695 -0.000000854 7 7 0.000007312 -0.000003140 -0.000000263 8 7 -0.000001460 0.000001284 0.000000233 9 7 -0.000003663 -0.000007414 -0.000003360 10 6 0.000006227 -0.000004610 -0.000001026 11 6 0.000006504 -0.000000933 0.000000292 12 6 0.000003151 0.000000578 0.000000589 13 6 0.000000248 0.000000915 0.000000307 14 6 -0.000001069 0.000003189 0.000001108 15 6 -0.000004052 0.000003373 0.000000828 16 6 -0.000000976 0.000003073 0.000001055 17 6 -0.000000283 0.000004056 0.000001565 18 6 -0.000001149 0.000001631 0.000000517 19 6 -0.000003168 -0.000005907 -0.000002580 20 6 -0.000001632 -0.000000232 -0.000000253 21 6 -0.000000846 -0.000000069 -0.000000106 22 6 -0.000001405 -0.000001830 -0.000000930 23 6 -0.000002686 -0.000003962 -0.000001857 24 6 -0.000003508 -0.000004195 -0.000002095 25 6 -0.000002832 -0.000002387 -0.000001258 26 6 0.000000170 0.000000853 0.000000270 27 6 -0.000001291 -0.000000853 -0.000000413 28 6 -0.000001311 -0.000000745 -0.000000508 29 6 -0.000000056 0.000001054 0.000000385 30 6 0.000001330 0.000002726 0.000001295 31 6 0.000001504 0.000002539 0.000001114 32 1 0.000006554 -0.000006649 -0.000001736 33 1 0.000006841 0.000000886 0.000001196 34 1 -0.000001305 -0.000001126 -0.000000706 35 1 -0.000000101 0.000004722 0.000001821 36 1 0.000000143 0.000004803 0.000001886 37 1 0.000000161 0.000001588 0.000000623 38 1 -0.000000779 -0.000001700 -0.000000747 39 1 -0.000004407 -0.000005843 -0.000002784 40 1 -0.000003510 -0.000002533 -0.000001401 41 1 -0.000002284 -0.000002214 -0.000001126 42 1 -0.000000156 0.000001060 0.000000379 43 1 0.000002402 0.000004155 0.000001894 44 1 0.000004078 0.000002318 0.000001424 45 1 0.000003154 0.000000029 0.000000382 46 1 -0.000005026 0.000001763 0.000000051 47 1 -0.000004959 0.000005022 0.000001319 48 1 -0.000004191 0.000003463 0.000000814 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007414 RMS 0.000002782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000213 RMS 0.000000043 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= -9.09D-13 DEPred=-2.09D-11 R= 4.36D-02 Trust test= 4.36D-02 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 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 0.00231 0.00282 0.00353 0.00693 Eigenvalues --- 0.00842 0.01138 0.01357 0.01687 0.01767 Eigenvalues --- 0.01825 0.01893 0.01960 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02241 Eigenvalues --- 0.02253 0.02257 0.02273 0.02282 0.02290 Eigenvalues --- 0.02302 0.02312 0.02318 0.02329 0.02540 Eigenvalues --- 0.02596 0.02668 0.03181 0.03837 0.04733 Eigenvalues --- 0.04838 0.04977 0.05386 0.05453 0.05591 Eigenvalues --- 0.05697 0.05942 0.05980 0.06543 0.06968 Eigenvalues --- 0.07556 0.08281 0.08471 0.09609 0.12746 Eigenvalues --- 0.14775 0.15535 0.15826 0.15901 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16009 Eigenvalues --- 0.16027 0.16080 0.16175 0.16474 0.17140 Eigenvalues --- 0.19216 0.19499 0.20962 0.22051 0.22272 Eigenvalues --- 0.22828 0.22894 0.23138 0.23646 0.24057 Eigenvalues --- 0.24310 0.24676 0.24951 0.25004 0.25083 Eigenvalues --- 0.25293 0.25658 0.25839 0.26517 0.26606 Eigenvalues --- 0.29493 0.30025 0.30553 0.31281 0.32544 Eigenvalues --- 0.33681 0.34155 0.34843 0.34943 0.34993 Eigenvalues --- 0.35054 0.35123 0.35366 0.35847 0.35950 Eigenvalues --- 0.35989 0.36006 0.36045 0.36064 0.36180 Eigenvalues --- 0.36412 0.36495 0.36633 0.37291 0.38527 Eigenvalues --- 0.39248 0.40359 0.41477 0.42402 0.42931 Eigenvalues --- 0.43238 0.43853 0.46112 0.46235 0.46904 Eigenvalues --- 0.47057 0.47338 0.47635 0.48035 0.48329 Eigenvalues --- 0.48841 0.49487 0.50692 0.52205 0.52830 Eigenvalues --- 0.53505 0.53780 0.54588 0.55825 0.60200 Eigenvalues --- 0.63645 0.67531 1.29073 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-5.42195771D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.12347259D-03 Quartic linear search produced a step of -0.44514. Iteration 1 RMS(Cart)= 0.00002045 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 0.00000 -0.00000 0.00000 -0.00000 3.27146 R2 3.23498 0.00000 0.00000 0.00000 0.00000 3.23498 R3 2.56207 0.00000 0.00000 0.00000 0.00000 2.56207 R4 2.53989 -0.00000 -0.00000 -0.00000 -0.00000 2.53989 R5 2.65512 -0.00000 -0.00000 0.00000 -0.00000 2.65512 R6 1.83791 -0.00000 0.00000 -0.00000 -0.00000 1.83791 R7 2.54863 0.00000 0.00000 0.00000 0.00000 2.54863 R8 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R9 2.72579 -0.00000 -0.00000 -0.00000 -0.00000 2.72579 R10 2.49241 0.00000 -0.00000 0.00000 -0.00000 2.49241 R11 2.56234 -0.00000 0.00000 -0.00000 0.00000 2.56234 R12 2.49187 -0.00000 -0.00000 -0.00000 -0.00000 2.49187 R13 2.45953 -0.00000 0.00000 -0.00000 0.00000 2.45953 R14 2.60092 0.00000 -0.00000 -0.00000 -0.00000 2.60092 R15 2.19096 -0.00000 -0.00000 -0.00000 -0.00000 2.19096 R16 2.03606 0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03570 -0.00000 -0.00000 -0.00000 -0.00000 2.03570 R18 2.92501 -0.00000 -0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 -0.00000 -0.00000 -0.00000 2.05280 R20 2.05480 -0.00000 0.00000 -0.00000 0.00000 2.05480 R21 2.94839 0.00000 0.00000 -0.00000 0.00000 2.94839 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 -0.00000 0.00000 -0.00000 2.88950 R24 2.83392 0.00000 -0.00000 0.00000 -0.00000 2.83392 R25 2.05907 -0.00000 -0.00000 -0.00000 -0.00000 2.05907 R26 2.05670 -0.00000 0.00000 0.00000 0.00000 2.05670 R27 2.05669 -0.00000 -0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 -0.00000 0.00000 0.00000 2.05700 R29 2.58397 -0.00000 -0.00000 -0.00000 -0.00000 2.58397 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 0.00000 -0.00000 -0.00000 -0.00000 2.77040 R32 2.69667 0.00000 -0.00000 0.00000 0.00000 2.69667 R33 2.64352 -0.00000 -0.00000 0.00000 -0.00000 2.64352 R34 2.64236 0.00000 0.00000 0.00000 0.00000 2.64236 R35 2.60987 -0.00000 0.00000 -0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64321 -0.00000 -0.00000 0.00000 -0.00000 2.64321 R38 2.04119 0.00000 -0.00000 0.00000 0.00000 2.04119 R39 2.64087 0.00000 0.00000 0.00000 0.00000 2.64087 R40 2.61221 -0.00000 -0.00000 -0.00000 -0.00000 2.61221 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 0.00000 2.04024 R43 2.62874 -0.00000 -0.00000 -0.00000 -0.00000 2.62874 R44 2.62672 -0.00000 -0.00000 0.00000 0.00000 2.62672 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 -0.00000 -0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 -0.00000 0.00000 2.61186 R48 2.62292 0.00000 -0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 -0.00000 0.00000 2.04020 R50 2.60859 -0.00000 -0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85433 -0.00000 0.00000 -0.00000 0.00000 1.85433 A3 1.91575 -0.00000 -0.00000 -0.00000 -0.00000 1.91575 A4 2.12737 0.00000 -0.00000 -0.00000 -0.00000 2.12737 A5 2.23743 0.00000 0.00000 0.00000 0.00000 2.23743 A6 1.78478 0.00000 0.00000 -0.00000 0.00000 1.78478 A7 1.78531 0.00000 0.00000 0.00000 0.00000 1.78531 A8 1.95806 0.00000 -0.00000 0.00000 -0.00000 1.95806 A9 2.01154 -0.00000 -0.00000 0.00000 -0.00000 2.01154 A10 2.12122 0.00000 0.00000 -0.00000 0.00000 2.12122 A11 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13895 -0.00000 -0.00000 0.00000 -0.00000 2.13894 A14 2.21680 -0.00000 0.00000 -0.00000 0.00000 2.21680 A15 1.97138 0.00000 0.00000 0.00000 0.00000 1.97138 A16 1.87805 -0.00000 0.00000 0.00000 0.00000 1.87805 A17 1.88557 -0.00000 -0.00000 -0.00000 -0.00000 1.88557 A18 1.93271 -0.00000 0.00000 -0.00000 0.00000 1.93271 A19 1.89600 -0.00000 -0.00000 -0.00000 -0.00000 1.89600 A20 1.89845 0.00000 0.00000 0.00000 0.00000 1.89845 A21 1.91363 0.00000 -0.00000 -0.00000 -0.00000 1.91363 A22 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A23 1.86737 -0.00000 0.00000 0.00000 0.00000 1.86737 A24 1.90082 -0.00000 -0.00000 -0.00000 -0.00000 1.90082 A25 1.93953 0.00000 0.00000 0.00000 0.00000 1.93953 A26 1.91474 0.00000 0.00000 -0.00000 0.00000 1.91474 A27 1.94185 0.00000 0.00000 0.00000 0.00000 1.94185 A28 1.91655 -0.00000 -0.00000 0.00000 -0.00000 1.91654 A29 1.87956 -0.00000 -0.00000 -0.00000 -0.00000 1.87955 A30 1.91611 -0.00000 0.00000 -0.00000 0.00000 1.91611 A31 1.91165 0.00000 0.00000 0.00000 0.00000 1.91165 A32 1.89729 0.00000 0.00000 -0.00000 0.00000 1.89729 A33 1.91840 -0.00000 0.00000 -0.00000 -0.00000 1.91840 A34 1.92619 0.00000 -0.00000 0.00000 -0.00000 1.92619 A35 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A36 1.89860 -0.00000 -0.00000 -0.00000 -0.00000 1.89860 A37 1.89715 -0.00000 -0.00000 -0.00000 -0.00000 1.89715 A38 1.89412 -0.00000 0.00000 0.00000 0.00000 1.89412 A39 1.98586 -0.00000 0.00000 -0.00000 -0.00000 1.98586 A40 2.15091 0.00000 0.00000 0.00000 0.00000 2.15092 A41 2.14637 -0.00000 -0.00000 -0.00000 -0.00000 2.14637 A42 1.92942 -0.00000 -0.00000 -0.00000 -0.00000 1.92942 A43 2.10526 0.00000 0.00000 0.00000 0.00000 2.10526 A44 2.24839 -0.00000 -0.00000 -0.00000 -0.00000 2.24839 A45 1.98930 0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08563 -0.00000 -0.00000 0.00000 -0.00000 2.08563 A47 2.20822 -0.00000 0.00000 -0.00000 0.00000 2.20822 A48 2.11560 -0.00000 0.00000 -0.00000 0.00000 2.11560 A49 2.09200 -0.00000 -0.00000 0.00000 -0.00000 2.09200 A50 2.07558 0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 -0.00000 -0.00000 0.00000 -0.00000 2.10834 A52 2.09869 0.00000 -0.00000 0.00000 -0.00000 2.09869 A53 2.07607 0.00000 0.00000 -0.00000 0.00000 2.07607 A54 2.08995 0.00000 -0.00000 -0.00000 -0.00000 2.08995 A55 2.09985 0.00000 0.00000 0.00000 0.00000 2.09985 A56 2.09336 -0.00000 0.00000 -0.00000 -0.00000 2.09336 A57 2.09376 0.00000 -0.00000 0.00000 0.00000 2.09376 A58 2.09498 -0.00000 -0.00000 -0.00000 -0.00000 2.09498 A59 2.09444 0.00000 0.00000 -0.00000 0.00000 2.09444 A60 2.08976 0.00000 -0.00000 0.00000 -0.00000 2.08976 A61 2.09333 -0.00000 -0.00000 -0.00000 -0.00000 2.09333 A62 2.10009 0.00000 0.00000 0.00000 0.00000 2.10009 A63 2.10828 -0.00000 -0.00000 -0.00000 -0.00000 2.10828 A64 2.08217 0.00000 -0.00000 0.00000 -0.00000 2.08217 A65 2.09272 0.00000 0.00000 -0.00000 0.00000 2.09272 A66 2.10367 0.00000 -0.00000 0.00000 0.00000 2.10367 A67 2.13468 -0.00000 0.00000 -0.00000 0.00000 2.13468 A68 2.04482 -0.00000 -0.00000 -0.00000 -0.00000 2.04482 A69 2.08939 -0.00000 0.00000 -0.00000 0.00000 2.08939 A70 2.09042 -0.00000 -0.00000 -0.00000 -0.00000 2.09042 A71 2.10338 0.00000 0.00000 0.00000 0.00000 2.10338 A72 2.06839 0.00000 0.00000 0.00000 0.00000 2.06839 A73 2.07459 -0.00000 -0.00000 -0.00000 -0.00000 2.07459 A74 2.14020 -0.00000 -0.00000 0.00000 -0.00000 2.14020 A75 2.06263 -0.00000 -0.00000 0.00000 -0.00000 2.06263 A76 2.09992 -0.00000 -0.00000 -0.00000 -0.00000 2.09992 A77 2.12063 0.00000 0.00000 0.00000 0.00000 2.12063 A78 2.07782 -0.00000 -0.00000 -0.00000 -0.00000 2.07782 A79 2.12174 0.00000 0.00000 0.00000 0.00000 2.12174 A80 2.08362 -0.00000 -0.00000 -0.00000 -0.00000 2.08362 A81 2.07383 -0.00000 0.00000 -0.00000 0.00000 2.07383 A82 2.05767 -0.00000 -0.00000 -0.00000 -0.00000 2.05767 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 A85 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D1 0.00054 0.00000 -0.00000 0.00000 0.00000 0.00054 D2 3.13291 0.00000 0.00001 0.00000 0.00001 3.13292 D3 0.00533 -0.00000 -0.00000 -0.00000 -0.00000 0.00533 D4 -3.12095 -0.00000 0.00000 -0.00000 0.00000 -3.12095 D5 1.24344 -0.00000 0.00001 -0.00000 0.00000 1.24344 D6 -0.85140 0.00000 0.00001 -0.00000 0.00001 -0.85140 D7 -2.93464 -0.00000 0.00001 -0.00000 0.00001 -2.93464 D8 0.00645 0.00000 0.00000 0.00000 0.00000 0.00645 D9 3.07608 0.00000 0.00000 0.00000 0.00000 3.07608 D10 -0.00818 -0.00000 -0.00000 -0.00000 -0.00000 -0.00818 D11 -3.13728 -0.00000 0.00000 0.00000 0.00000 -3.13728 D12 -3.07202 -0.00000 -0.00000 0.00000 -0.00000 -3.07202 D13 0.08207 -0.00000 -0.00000 0.00000 0.00000 0.08207 D14 -1.34768 -0.00000 -0.00001 -0.00000 -0.00001 -1.34769 D15 2.79692 -0.00000 -0.00001 -0.00000 -0.00001 2.79691 D16 0.74993 -0.00000 -0.00001 -0.00000 -0.00001 0.74992 D17 1.70771 -0.00000 -0.00001 -0.00000 -0.00001 1.70770 D18 -0.43088 -0.00000 -0.00001 -0.00000 -0.00001 -0.43089 D19 -2.47787 -0.00000 -0.00001 -0.00000 -0.00001 -2.47788 D20 -0.00287 -0.00000 -0.00000 -0.00000 -0.00000 -0.00287 D21 3.13049 -0.00000 -0.00000 -0.00000 -0.00000 3.13049 D22 -0.00180 0.00000 0.00000 0.00000 0.00000 -0.00180 D23 -3.13501 0.00000 0.00000 0.00000 0.00000 -3.13501 D24 0.00589 0.00000 -0.00000 0.00000 -0.00000 0.00589 D25 3.13429 -0.00000 -0.00000 -0.00000 -0.00000 3.13429 D26 -0.00628 -0.00000 0.00000 0.00000 0.00000 -0.00628 D27 -3.13868 -0.00000 -0.00000 -0.00000 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-0.00000 3.14001 D100 0.00536 0.00000 -0.00000 0.00000 0.00000 0.00536 D101 3.13376 0.00000 -0.00000 0.00000 -0.00000 3.13376 D102 -0.00917 -0.00000 -0.00000 -0.00000 -0.00000 -0.00917 D103 -0.00150 0.00000 0.00000 -0.00000 -0.00000 -0.00150 D104 3.13876 -0.00000 -0.00000 -0.00000 -0.00000 3.13875 D105 0.02865 0.00000 0.00000 0.00000 0.00000 0.02865 D106 -3.13394 -0.00000 0.00000 -0.00000 0.00000 -3.13394 D107 -3.11940 0.00000 0.00000 0.00000 0.00000 -3.11940 D108 0.00120 -0.00000 -0.00000 -0.00000 -0.00000 0.00120 D109 3.14133 -0.00000 -0.00000 -0.00000 -0.00000 3.14133 D110 -0.00129 -0.00000 0.00000 0.00000 0.00000 -0.00129 D111 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D112 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D113 -3.13827 0.00000 0.00000 0.00000 0.00000 -3.13827 D114 -0.00100 0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D115 0.00435 -0.00000 -0.00000 -0.00000 -0.00000 0.00435 D116 -3.14157 -0.00000 -0.00000 -0.00000 -0.00000 -3.14157 D117 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D118 3.13423 -0.00000 -0.00000 -0.00000 -0.00000 3.13423 D119 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D120 -0.00298 0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12265 -0.00000 -0.00000 -0.00000 -0.00000 3.12265 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 -0.00000 -0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 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 0.000020 0.000004 NO Predicted change in Energy=-2.161573D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902571 8.103138 6.706889 2 9 0 -1.698129 11.030778 3.033325 3 9 0 2.321044 9.169915 -0.074341 4 8 0 1.177342 8.315333 4.492182 5 7 0 1.079680 11.286612 4.980816 6 7 0 2.365405 11.070301 5.325852 7 7 0 2.158765 13.024917 4.211947 8 7 0 -0.480472 7.326292 6.511771 9 7 0 3.576958 4.014976 12.028682 10 6 0 2.968354 12.140014 4.844458 11 6 0 0.977435 12.448237 4.315454 12 6 0 0.046921 10.313776 5.240815 13 6 0 0.063492 9.133604 4.239442 14 6 0 -1.258092 8.319205 4.395839 15 6 0 -1.262414 7.089522 3.487061 16 6 0 -1.427849 7.895334 5.824283 17 6 0 -2.170520 7.374850 8.072257 18 6 0 -0.877187 7.027851 7.795470 19 6 0 2.820680 4.525143 11.313139 20 6 0 0.069111 6.385340 8.712505 21 6 0 -0.209305 6.270898 10.078627 22 6 0 0.686413 5.659985 10.934119 23 6 0 1.889787 5.153215 10.432604 24 6 0 2.181295 5.264737 9.070413 25 6 0 1.275653 5.875392 8.223228 26 6 0 0.192689 9.629688 2.811838 27 6 0 1.221290 9.171728 1.994933 28 6 0 1.317605 9.628085 0.693555 29 6 0 0.423883 10.533477 0.153341 30 6 0 -0.604497 11.000364 0.960166 31 6 0 -0.698081 10.542391 2.259019 32 1 0 4.029022 12.289380 4.960829 33 1 0 0.037747 12.824090 3.946435 34 1 0 0.992101 7.854238 5.328241 35 1 0 -2.085125 8.974997 4.125268 36 1 0 -2.727357 7.232200 8.981976 37 1 0 -1.127455 6.672810 10.482550 38 1 0 0.464587 5.578185 11.988076 39 1 0 3.110559 4.872101 8.684014 40 1 0 1.494809 5.956508 7.169171 41 1 0 1.937705 8.464919 2.381620 42 1 0 0.534346 10.864939 -0.868187 43 1 0 -1.329094 11.713546 0.596354 44 1 0 -0.907549 10.831499 5.209369 45 1 0 0.199107 9.920984 6.243256 46 1 0 -0.411946 6.452175 3.721628 47 1 0 -2.177906 6.517995 3.627582 48 1 0 -1.197595 7.387350 2.442088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849416 0.000000 3 F 8.626080 5.410560 0.000000 4 O 4.647112 4.215477 4.784506 0.000000 5 N 5.382579 3.402116 5.619253 3.012773 0.000000 6 N 6.201846 4.665785 5.724991 3.113896 1.348677 7 N 7.487708 4.499041 5.767117 4.818911 2.185701 8 N 2.551103 5.225466 7.390827 2.793795 4.523498 9 N 9.328389 12.568391 13.214912 9.002780 10.430029 10 C 7.364291 5.127053 5.782308 4.237925 2.077012 11 C 6.297087 3.288113 5.641186 4.141509 1.342585 12 C 3.966838 2.903843 5.893296 2.414970 1.442428 13 C 3.993456 2.856098 4.868940 1.405029 2.493534 14 C 2.844635 3.066383 5.789338 2.437343 3.822679 15 C 3.752975 3.991143 5.463771 2.909517 5.033117 16 C 1.731180 4.206365 7.104401 2.955996 4.301151 17 C 1.711879 6.243380 9.474358 4.990954 5.951696 18 C 2.538391 6.274982 8.760768 4.097611 5.467051 19 C 8.171609 11.458545 12.308463 7.974431 9.425861 20 C 3.975452 7.546941 9.488610 4.771182 6.242533 21 C 4.688219 8.631879 10.857704 6.108262 7.266811 22 C 6.059643 9.846522 11.669525 6.985015 8.200939 23 C 6.749051 10.107830 11.256810 6.767214 8.246019 24 C 6.283984 9.205628 9.944671 5.592339 7.362156 25 C 4.971890 7.896612 8.988681 4.459112 6.311334 26 C 5.204077 2.363748 3.615427 2.349602 2.869951 27 C 6.352216 3.613493 2.343365 2.640378 3.661732 28 C 7.503036 4.066538 1.344051 4.021513 4.603035 29 C 7.740855 3.611725 2.347415 4.930862 4.929685 30 C 6.833732 2.344130 3.602713 4.781159 4.368525 31 C 5.531119 1.355791 4.055043 3.669335 3.335038 32 H 8.283739 6.172488 6.164511 4.913732 3.115215 33 H 6.209104 2.657631 5.893478 4.682458 2.125890 34 H 4.138972 4.753355 5.717079 0.972583 3.451024 35 H 2.844842 2.359733 6.090077 3.348652 4.011423 36 H 2.442387 7.132668 10.547890 6.047984 6.851355 37 H 4.410497 8.649191 11.383129 6.625291 7.511836 38 H 6.753079 10.704937 12.721984 8.011768 9.059038 39 H 7.106782 9.642773 9.787917 5.758873 7.680110 40 H 4.915147 7.283425 7.967253 3.582053 5.776784 41 H 6.501316 4.497515 2.583741 2.248332 3.931154 42 H 8.764801 4.498138 2.587584 5.970553 5.889485 43 H 7.269768 2.557575 4.499266 5.745220 5.020754 44 H 3.696841 2.323768 6.411105 3.345478 2.051449 45 H 3.624904 3.890348 6.706620 2.569303 2.057693 46 H 4.223823 4.805376 5.409688 2.567284 5.213663 47 H 3.538355 4.576958 6.401364 3.903287 5.931510 48 H 4.648422 3.724872 4.678758 3.271753 5.180286 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850054 6.687981 0.000000 9 N 9.806804 12.012146 7.606829 0.000000 10 C 1.318929 1.355934 6.151931 10.862767 0.000000 11 C 2.201379 1.318640 5.760523 11.720550 2.082932 12 C 2.440272 3.587302 3.289154 9.910155 3.467998 13 C 3.198419 4.419642 2.953939 9.960776 4.224070 14 C 4.643617 5.818286 2.463278 10.008216 5.715128 15 C 5.691117 6.889037 3.133108 10.287450 6.726766 16 C 4.971682 6.463439 1.301527 8.865654 6.189020 17 C 6.463258 8.097404 2.300812 7.744389 7.715795 18 C 5.740629 7.617312 1.376348 6.843749 7.044918 19 C 8.882228 11.095549 6.465073 1.159408 9.992592 20 C 6.220229 8.288887 2.455740 5.377792 7.515562 21 C 7.228573 9.254321 3.729590 4.819511 8.481778 22 C 7.971398 10.079565 4.867787 3.501339 9.180523 23 C 7.830519 10.036563 5.070830 2.586426 9.011439 24 C 6.910876 9.155631 4.228671 3.501590 8.108489 25 C 6.047266 8.245360 2.849240 4.820646 7.316202 26 C 3.621647 4.165734 4.410021 11.310547 4.258826 27 C 4.001075 4.543245 5.167539 11.524642 4.470207 28 C 4.963472 4.962368 6.510221 12.848999 5.124915 29 C 5.550906 5.068468 7.178685 13.908862 5.573318 30 C 5.280570 4.723188 6.658417 13.740169 5.399240 31 C 4.366818 4.258924 5.336342 12.503176 4.762315 32 H 2.094521 2.144691 6.882820 10.891496 1.077437 33 H 3.224369 2.146985 6.088948 12.467927 3.140519 34 H 3.497003 5.416930 1.961617 8.143545 4.744207 35 H 5.063488 5.866853 3.314896 10.914437 6.006015 36 H 7.350815 8.954492 3.340548 7.705669 8.581772 37 H 7.624272 9.511517 4.075869 5.620152 8.857428 38 H 8.840909 10.899185 5.825713 3.483120 10.017870 39 H 7.088736 9.347389 4.861809 3.484106 8.221007 40 H 5.505146 7.690800 2.492030 5.632028 6.768409 41 H 3.954673 4.918591 4.919573 10.749649 4.542480 42 H 6.462281 5.754303 8.247161 14.916726 6.339127 43 H 6.035829 5.192048 7.413523 14.629951 6.057749 44 H 3.283720 3.899771 3.763658 10.633852 4.107066 45 H 2.618283 4.195339 2.695618 8.930955 3.814375 46 H 5.622660 7.074596 2.924667 9.531969 6.711087 47 H 6.652014 7.841443 3.442844 10.486279 7.718282 48 H 5.880067 6.795566 4.132834 11.228181 6.761237 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439166 1.547847 0.000000 14 C 4.696057 2.528904 1.560222 0.000000 15 C 5.866770 3.896899 2.549975 1.529058 0.000000 16 C 5.365714 2.892100 2.503824 1.499645 2.477762 17 C 7.054250 4.644501 4.772264 3.903892 4.682957 18 C 6.703039 4.263513 4.238445 3.656525 4.326036 19 C 10.730358 8.836013 8.881284 8.881460 9.192127 20 C 7.544391 5.242684 5.249884 4.912729 5.438207 21 C 8.531239 6.309908 6.508885 6.131035 6.725171 22 C 9.485346 7.381086 7.567877 7.321315 7.829442 23 C 9.563956 7.548656 7.585124 7.508340 7.869322 24 C 8.698367 6.686865 6.541522 6.558262 6.809023 25 C 7.652576 5.486695 5.287328 5.200095 5.508827 26 C 3.289515 2.527678 1.516853 2.516186 3.004279 27 C 4.022412 3.635817 2.525820 3.555064 3.568026 28 C 4.602948 4.770995 3.793498 4.696200 4.572141 29 C 4.614749 5.106149 4.334252 5.072556 5.081152 30 C 3.982060 4.384029 3.832056 4.406773 4.702418 31 C 3.266272 3.081948 2.546910 3.134034 3.707946 32 H 3.123128 4.454047 5.119057 6.635894 7.563716 33 H 1.077244 2.824390 3.702189 4.709050 5.898026 34 H 4.704337 2.636349 1.919525 2.479705 3.009579 35 H 4.634527 2.753615 2.157486 1.089612 2.153875 36 H 7.918899 5.584713 5.822011 4.936899 5.688630 37 H 8.707421 6.489343 6.815443 6.306800 7.009189 38 H 10.311632 8.253835 8.534824 8.253658 8.805335 39 H 9.001798 7.131151 6.870170 7.025388 7.144799 40 H 7.110128 4.980032 4.552573 4.566417 4.737502 41 H 4.530856 3.894654 2.722372 3.780401 3.654378 42 H 5.438134 6.153152 5.413603 6.115846 6.037409 43 H 4.437517 5.042202 4.676269 5.095359 5.453644 44 H 2.639336 1.086296 2.183238 2.663894 4.134569 45 H 3.272495 1.087351 2.157227 2.846414 4.213054 46 H 6.183508 4.174980 2.772046 2.157853 1.088361 47 H 6.752564 4.686186 3.498521 2.163478 1.088354 48 H 5.818319 4.236233 2.805392 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715940 6.598199 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714136 3.015061 2.496367 3.708436 1.398893 22 C 5.964672 4.392389 3.763910 2.446757 2.417182 23 C 6.305755 5.195478 4.257333 1.427018 2.791368 24 C 5.521170 4.938338 3.753446 2.446555 2.417678 25 C 4.140534 3.761286 2.479084 3.709155 1.398279 26 C 3.835225 6.192016 5.722830 10.258404 6.734904 27 C 4.828151 7.187977 6.530394 10.534599 7.363236 28 C 6.071599 8.466955 7.874994 11.877493 8.739434 29 C 6.522905 8.911626 8.507898 12.899062 9.517993 30 C 5.829130 8.135024 7.910538 12.682444 9.047152 31 C 4.500064 6.781971 6.560211 11.426550 7.714735 32 H 7.059082 8.501054 7.732385 10.104223 8.038262 33 H 5.474205 7.182831 7.017732 11.440523 8.010862 34 H 2.470608 4.214452 3.203806 7.088412 3.803001 35 H 2.117625 4.259869 4.326762 9.774130 5.691203 36 H 3.478433 1.076107 2.207416 6.598727 2.934284 37 H 4.825376 2.718521 2.721963 4.570572 2.155799 38 H 6.851484 5.050291 4.634634 2.667511 3.396655 39 H 6.157527 5.876035 4.619403 2.667716 3.397221 40 H 3.756287 4.032604 2.677011 4.580308 2.144386 41 H 4.848021 7.102753 6.268856 9.801710 6.920722 42 H 7.580100 9.971387 9.579908 13.921389 10.586450 43 H 6.474546 8.684550 8.601584 13.555193 9.809010 44 H 3.044651 4.662579 4.599628 9.535503 5.744054 45 H 2.631688 3.929780 3.455141 7.854391 4.314495 46 H 2.745164 4.782456 4.140537 8.473156 5.014453 47 H 2.699101 4.526521 4.395807 9.382170 5.560857 48 H 3.427872 5.713627 5.374998 10.150582 6.475083 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015566 9.053936 8.999724 7.885247 6.674630 27 C 8.706752 9.619120 9.369612 8.139325 7.047017 28 C 10.083736 11.000608 10.733170 9.484542 8.413111 29 C 10.820434 11.834061 11.694415 10.505345 9.356620 30 C 10.279609 11.387091 11.407791 10.316693 9.085834 31 C 8.923610 10.050476 10.126587 9.085127 7.826129 32 H 8.965345 9.529014 9.243457 8.345561 7.704773 33 H 8.978259 10.028604 10.214831 9.380499 8.252743 34 H 5.149418 6.027774 5.844304 4.703568 3.518122 35 H 6.802450 8.064191 8.377853 7.511513 6.139678 36 H 2.909868 4.235156 5.267307 5.289007 4.294266 37 H 1.080595 2.125993 3.378670 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399719 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286573 9.087278 8.705632 7.418925 6.424044 42 H 11.894998 12.899965 12.734556 11.526079 10.397064 43 H 10.990444 12.148138 12.253610 11.212478 9.951782 44 H 6.707928 7.877692 8.206715 7.445633 6.197799 45 H 5.310367 6.355924 6.568154 5.796768 4.630988 46 H 6.362811 7.338527 7.212661 6.061717 4.842011 47 H 6.749254 7.894681 8.044693 7.085033 5.784459 48 H 7.780739 8.868363 8.852776 7.736735 6.467190 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390002 2.373276 2.711019 2.385951 1.380404 32 H 5.139025 5.138059 5.713484 6.260364 6.255906 33 H 3.393453 4.306841 4.736424 4.447873 3.557563 34 H 3.181755 3.591553 4.973209 5.854979 5.614919 35 H 2.709641 3.938199 4.876654 4.949766 4.038842 36 H 7.235000 8.256656 9.528899 9.938488 9.113454 37 H 8.326207 9.154280 10.513629 11.135706 10.472679 38 H 10.034538 10.646552 12.028946 12.830336 12.335225 39 H 8.101299 8.173122 9.470032 10.584978 10.536369 40 H 5.845863 6.097966 7.446172 8.444962 8.270387 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898798 4.197546 5.176108 5.236883 4.263342 45 H 3.443766 4.433338 5.668863 6.124764 5.451778 46 H 3.360043 3.611773 4.716670 5.485281 5.324357 47 H 3.995972 4.611114 5.522660 5.913015 5.448152 48 H 2.664148 3.038907 3.795326 4.214934 3.949903 31 32 33 34 35 31 C 0.000000 32 H 5.718151 0.000000 33 H 2.931718 4.152732 0.000000 34 H 4.416221 5.387798 5.245914 0.000000 35 H 2.804193 7.004719 4.399328 3.488920 0.000000 36 H 7.763600 9.348442 8.016964 5.250818 5.199752 37 H 9.098598 9.414060 9.050786 5.696946 6.828779 38 H 10.984065 10.350244 10.832974 7.057769 8.936616 39 H 9.377552 8.349953 9.752997 4.964093 8.038099 40 H 7.067438 7.169678 7.724813 2.691304 5.585028 41 H 3.358316 5.064822 5.006082 3.154310 4.414028 42 H 3.376734 6.944006 5.221635 6.904316 5.947109 43 H 2.129375 6.934669 3.784786 6.532454 4.530394 44 H 2.971873 5.153341 2.541458 3.533678 2.451236 45 H 4.131009 4.682112 3.705327 2.395314 3.255530 46 H 4.353271 7.438467 6.391719 2.553103 3.054028 47 H 4.500956 8.579766 6.691609 3.837542 2.508617 48 H 3.199580 7.595491 5.774710 3.652757 2.478191 36 37 38 39 40 36 H 0.000000 37 H 2.263697 0.000000 38 H 4.686247 2.449370 0.000000 39 H 6.303976 4.943485 4.291451 0.000000 40 H 4.768683 4.285771 4.942301 2.466037 0.000000 41 H 8.176008 8.844881 10.138408 7.348748 5.422999 42 H 10.993690 12.213712 13.901013 11.567002 9.466483 43 H 9.610217 11.098944 13.062591 11.485910 9.182583 44 H 5.522610 6.719336 8.685098 7.983280 5.777342 45 H 4.826421 5.502909 7.206479 6.318628 4.272379 46 H 5.800072 6.802257 8.358609 6.287284 3.970762 47 H 5.429690 6.936714 8.818383 7.499622 5.132928 48 H 6.718213 8.072454 9.857069 7.990513 5.625092 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657503 6.246349 4.715466 0.000000 45 H 4.478289 7.181647 6.118511 1.767101 0.000000 46 H 3.371590 6.436953 6.187934 4.651610 4.331816 47 H 4.720295 6.816464 6.074750 4.766779 4.906351 48 H 3.315859 5.104035 4.705317 4.427656 4.776919 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389121 0.0704132 0.0657428 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6404973755 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6006455349 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= -0.000002 0.000008 -0.000010 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1654. Iteration 1 A*A^-1 deviation from orthogonality is 3.35D-15 for 1362 9. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 777. Iteration 1 A^-1*A deviation from orthogonality is 4.16D-15 for 1362 9. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000005681 0.000002213 2 9 0.000002870 0.000004279 0.000002012 3 9 -0.000002748 -0.000002381 -0.000001236 4 8 -0.000001053 -0.000001294 -0.000000647 5 7 0.000004784 -0.000001229 0.000000113 6 7 0.000004576 -0.000003673 -0.000000857 7 7 0.000007328 -0.000003040 -0.000000255 8 7 -0.000001440 0.000001245 0.000000292 9 7 -0.000003635 -0.000007414 -0.000003309 10 6 0.000006191 -0.000004766 -0.000001020 11 6 0.000006393 -0.000000910 0.000000387 12 6 0.000003154 0.000000595 0.000000611 13 6 0.000000229 0.000000706 0.000000328 14 6 -0.000001134 0.000003162 0.000001081 15 6 -0.000004008 0.000003402 0.000000821 16 6 -0.000000878 0.000003133 0.000001120 17 6 -0.000000332 0.000003998 0.000001497 18 6 -0.000001064 0.000001724 0.000000469 19 6 -0.000003223 -0.000005873 -0.000002672 20 6 -0.000001615 -0.000000267 -0.000000265 21 6 -0.000000890 -0.000000022 -0.000000119 22 6 -0.000001377 -0.000001900 -0.000000897 23 6 -0.000002633 -0.000003989 -0.000001864 24 6 -0.000003421 -0.000004197 -0.000002008 25 6 -0.000002898 -0.000002369 -0.000001278 26 6 0.000000188 0.000000820 0.000000366 27 6 -0.000001229 -0.000000858 -0.000000511 28 6 -0.000001302 -0.000000749 -0.000000446 29 6 -0.000000062 0.000001036 0.000000398 30 6 0.000001365 0.000002754 0.000001186 31 6 0.000001388 0.000002665 0.000001176 32 1 0.000006560 -0.000006658 -0.000001763 33 1 0.000006804 0.000000889 0.000001182 34 1 -0.000001340 -0.000001188 -0.000000621 35 1 -0.000000123 0.000004724 0.000001796 36 1 0.000000117 0.000004808 0.000001867 37 1 0.000000156 0.000001545 0.000000612 38 1 -0.000000798 -0.000001715 -0.000000747 39 1 -0.000004424 -0.000005808 -0.000002778 40 1 -0.000003503 -0.000002504 -0.000001396 41 1 -0.000002289 -0.000002240 -0.000001141 42 1 -0.000000171 0.000001063 0.000000384 43 1 0.000002422 0.000004143 0.000001901 44 1 0.000004024 0.000002362 0.000001404 45 1 0.000003114 0.000000045 0.000000417 46 1 -0.000005011 0.000001750 0.000000064 47 1 -0.000004968 0.000005023 0.000001318 48 1 -0.000004207 0.000003492 0.000000816 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007414 RMS 0.000002781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000080 RMS 0.000000015 Search for a local minimum. Step number 95 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 95 DE= -5.82D-11 DEPred=-2.16D-11 R= 2.69D+00 Trust test= 2.69D+00 RLast= 5.96D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00177 0.00233 0.00303 0.00353 0.00692 Eigenvalues --- 0.00842 0.01140 0.01359 0.01687 0.01768 Eigenvalues --- 0.01826 0.01896 0.01961 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02241 Eigenvalues --- 0.02253 0.02257 0.02273 0.02282 0.02291 Eigenvalues --- 0.02302 0.02312 0.02318 0.02329 0.02554 Eigenvalues --- 0.02596 0.02671 0.03181 0.03856 0.04737 Eigenvalues --- 0.04838 0.04976 0.05387 0.05456 0.05592 Eigenvalues --- 0.05697 0.05958 0.05981 0.06548 0.07004 Eigenvalues --- 0.07566 0.08321 0.08487 0.09613 0.12759 Eigenvalues --- 0.14833 0.15563 0.15854 0.15900 0.15992 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16012 Eigenvalues --- 0.16027 0.16083 0.16175 0.16498 0.17145 Eigenvalues --- 0.19221 0.19502 0.20952 0.22051 0.22265 Eigenvalues --- 0.22853 0.22895 0.23147 0.23650 0.24051 Eigenvalues --- 0.24308 0.24675 0.24951 0.25006 0.25076 Eigenvalues --- 0.25290 0.25651 0.25857 0.26544 0.26635 Eigenvalues --- 0.29543 0.30031 0.30567 0.31293 0.32568 Eigenvalues --- 0.33692 0.34142 0.34854 0.34950 0.34997 Eigenvalues --- 0.35059 0.35126 0.35371 0.35849 0.35951 Eigenvalues --- 0.35989 0.36005 0.36044 0.36067 0.36185 Eigenvalues --- 0.36412 0.36495 0.36634 0.37290 0.38512 Eigenvalues --- 0.39256 0.40371 0.41496 0.42393 0.42932 Eigenvalues --- 0.43257 0.43874 0.46113 0.46232 0.46928 Eigenvalues --- 0.47094 0.47341 0.47637 0.48026 0.48337 Eigenvalues --- 0.48840 0.49512 0.50706 0.52202 0.52853 Eigenvalues --- 0.53540 0.53789 0.54594 0.55811 0.60201 Eigenvalues --- 0.63651 0.67458 1.29095 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-2.52227492D-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= 1.76650419D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000357 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 0.00000 0.00000 0.00000 0.00000 3.27146 R2 3.23498 -0.00000 0.00000 -0.00000 -0.00000 3.23498 R3 2.56207 0.00000 0.00000 0.00000 0.00000 2.56207 R4 2.53989 -0.00000 0.00000 -0.00000 -0.00000 2.53989 R5 2.65512 -0.00000 0.00000 0.00000 0.00000 2.65512 R6 1.83791 0.00000 0.00000 0.00000 0.00000 1.83791 R7 2.54863 -0.00000 0.00000 -0.00000 -0.00000 2.54863 R8 2.53712 0.00000 0.00000 -0.00000 -0.00000 2.53712 R9 2.72579 0.00000 0.00000 0.00000 0.00000 2.72579 R10 2.49241 -0.00000 0.00000 -0.00000 -0.00000 2.49241 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49187 -0.00000 0.00000 -0.00000 -0.00000 2.49187 R13 2.45953 0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19096 -0.00000 0.00000 -0.00000 -0.00000 2.19096 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05480 0.00000 0.00000 0.00000 0.00000 2.05480 R21 2.94839 -0.00000 0.00000 -0.00000 -0.00000 2.94839 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05907 0.00000 0.00000 0.00000 0.00000 2.05907 R26 2.05670 0.00000 0.00000 0.00000 0.00000 2.05670 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58397 0.00000 0.00000 0.00000 0.00000 2.58397 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69667 -0.00000 0.00000 -0.00000 -0.00000 2.69667 R33 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R34 2.64236 0.00000 0.00000 0.00000 0.00000 2.64236 R35 2.60987 0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64087 -0.00000 0.00000 -0.00000 -0.00000 2.64087 R40 2.61221 0.00000 0.00000 0.00000 0.00000 2.61221 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62874 0.00000 0.00000 0.00000 0.00000 2.62874 R44 2.62672 0.00000 0.00000 0.00000 0.00000 2.62672 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 -0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85433 -0.00000 0.00000 -0.00000 -0.00000 1.85433 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12737 -0.00000 0.00000 -0.00000 -0.00000 2.12737 A5 2.23743 0.00000 0.00000 -0.00000 -0.00000 2.23743 A6 1.78478 -0.00000 0.00000 -0.00000 -0.00000 1.78478 A7 1.78531 0.00000 0.00000 0.00000 0.00000 1.78531 A8 1.95806 -0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01154 0.00000 0.00000 -0.00000 -0.00000 2.01154 A10 2.12122 0.00000 0.00000 0.00000 0.00000 2.12122 A11 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13894 0.00000 0.00000 0.00000 0.00000 2.13895 A14 2.21680 0.00000 0.00000 0.00000 0.00000 2.21680 A15 1.97138 -0.00000 0.00000 -0.00000 -0.00000 1.97138 A16 1.87805 0.00000 0.00000 -0.00000 -0.00000 1.87805 A17 1.88557 0.00000 0.00000 0.00000 0.00000 1.88557 A18 1.93271 0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.89600 -0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89845 -0.00000 0.00000 0.00000 0.00000 1.89845 A21 1.91363 -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 0.000021 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-3.297307D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902572 8.103136 6.706888 2 9 0 -1.698129 11.030780 3.033327 3 9 0 2.321040 9.169915 -0.074344 4 8 0 1.177342 8.315332 4.492180 5 7 0 1.079682 11.286610 4.980816 6 7 0 2.365406 11.070297 5.325852 7 7 0 2.158769 13.024913 4.211948 8 7 0 -0.480472 7.326292 6.511771 9 7 0 3.576959 4.014982 12.028684 10 6 0 2.968357 12.140009 4.844459 11 6 0 0.977439 12.448236 4.315455 12 6 0 0.046922 10.313775 5.240815 13 6 0 0.063492 9.133604 4.239441 14 6 0 -1.258093 8.319205 4.395839 15 6 0 -1.262414 7.089522 3.487061 16 6 0 -1.427849 7.895333 5.824282 17 6 0 -2.170521 7.374847 8.072255 18 6 0 -0.877188 7.027850 7.795469 19 6 0 2.820681 4.525147 11.313141 20 6 0 0.069110 6.385340 8.712505 21 6 0 -0.209308 6.270894 10.078626 22 6 0 0.686411 5.659982 10.934118 23 6 0 1.889787 5.153218 10.432606 24 6 0 2.181297 5.264744 9.070415 25 6 0 1.275655 5.875397 8.223229 26 6 0 0.192688 9.629688 2.811837 27 6 0 1.221288 9.171728 1.994931 28 6 0 1.317603 9.628085 0.693553 29 6 0 0.423881 10.533478 0.153341 30 6 0 -0.604498 11.000366 0.960167 31 6 0 -0.698082 10.542392 2.259019 32 1 0 4.029026 12.289374 4.960829 33 1 0 0.037751 12.824090 3.946436 34 1 0 0.992100 7.854236 5.328239 35 1 0 -2.085125 8.974997 4.125268 36 1 0 -2.727359 7.232197 8.981975 37 1 0 -1.127460 6.672802 10.482548 38 1 0 0.464583 5.578179 11.988075 39 1 0 3.110564 4.872112 8.684017 40 1 0 1.494813 5.956516 7.169173 41 1 0 1.937702 8.464918 2.381618 42 1 0 0.534344 10.864941 -0.868187 43 1 0 -1.329094 11.713550 0.596355 44 1 0 -0.907547 10.831499 5.209370 45 1 0 0.199108 9.920982 6.243256 46 1 0 -0.411947 6.452175 3.721627 47 1 0 -2.177906 6.517995 3.627581 48 1 0 -1.197595 7.387350 2.442088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849416 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647112 4.215477 4.784506 0.000000 5 N 5.382581 3.402116 5.619254 3.012772 0.000000 6 N 6.201847 4.665785 5.724992 3.113895 1.348677 7 N 7.487710 4.499042 5.767118 4.818910 2.185701 8 N 2.551103 5.225466 7.390827 2.793795 4.523497 9 N 9.328389 12.568390 13.214914 9.002781 10.430024 10 C 7.364292 5.127054 5.782309 4.237923 2.077012 11 C 6.297089 3.288114 5.641186 4.141508 1.342585 12 C 3.966839 2.903843 5.893297 2.414970 1.442428 13 C 3.993457 2.856098 4.868940 1.405029 2.493534 14 C 2.844635 3.066384 5.789338 2.437343 3.822680 15 C 3.752975 3.991145 5.463769 2.909516 5.033117 16 C 1.731180 4.206366 7.104401 2.955996 4.301151 17 C 1.711879 6.243380 9.474358 4.990955 5.951697 18 C 2.538391 6.274982 8.760768 4.097611 5.467051 19 C 8.171609 11.458544 12.308465 7.974432 9.425857 20 C 3.975452 7.546941 9.488611 4.771182 6.242532 21 C 4.688219 8.631879 10.857706 6.108264 7.266812 22 C 6.059643 9.846522 11.669528 6.985017 8.200939 23 C 6.749051 10.107829 11.256812 6.767214 8.246015 24 C 6.283984 9.205627 9.944672 5.592338 7.362150 25 C 4.971891 7.896610 8.988681 4.459111 6.311329 26 C 5.204077 2.363748 3.615427 2.349602 2.869951 27 C 6.352216 3.613493 2.343365 2.640378 3.661733 28 C 7.503035 4.066538 1.344051 4.021513 4.603035 29 C 7.740855 3.611725 2.347415 4.930862 4.929685 30 C 6.833732 2.344130 3.602713 4.781159 4.368526 31 C 5.531120 1.355791 4.055043 3.669335 3.335038 32 H 8.283741 6.172489 6.164512 4.913730 3.115215 33 H 6.209106 2.657632 5.893477 4.682457 2.125890 34 H 4.138973 4.753355 5.717079 0.972583 3.451023 35 H 2.844842 2.359734 6.090076 3.348652 4.011424 36 H 2.442387 7.132669 10.547890 6.047985 6.851357 37 H 4.410497 8.649192 11.383132 6.625294 7.511840 38 H 6.753079 10.704938 12.721987 8.011771 9.059040 39 H 7.106782 9.642770 9.787917 5.758871 7.680101 40 H 4.915148 7.283423 7.967252 3.582050 5.776775 41 H 6.501316 4.497515 2.583741 2.248332 3.931154 42 H 8.764800 4.498138 2.587584 5.970553 5.889486 43 H 7.269768 2.557575 4.499266 5.745220 5.020755 44 H 3.696844 2.323767 6.411105 3.345478 2.051449 45 H 3.624905 3.890347 6.706620 2.569303 2.057694 46 H 4.223822 4.805378 5.409688 2.567283 5.213662 47 H 3.538354 4.576959 6.401362 3.903286 5.931510 48 H 4.648421 3.724874 4.678756 3.271751 5.180286 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850052 6.687979 0.000000 9 N 9.806798 12.012139 7.606829 0.000000 10 C 1.318929 1.355934 6.151929 10.862760 0.000000 11 C 2.201379 1.318640 5.760522 11.720545 2.082932 12 C 2.440272 3.587302 3.289153 9.910152 3.467998 13 C 3.198419 4.419642 2.953939 9.960775 4.224069 14 C 4.643617 5.818286 2.463278 10.008216 5.715128 15 C 5.691116 6.889037 3.133108 10.287452 6.726765 16 C 4.971681 6.463439 1.301527 8.865655 6.189019 17 C 6.463259 8.097405 2.300812 7.744389 7.715796 18 C 5.740628 7.617311 1.376348 6.843749 7.044917 19 C 8.882223 11.095543 6.465074 1.159408 9.992586 20 C 6.220227 8.288885 2.455740 5.377792 7.515559 21 C 7.228574 9.254322 3.729591 4.819511 8.481779 22 C 7.971398 10.079565 4.867788 3.501339 9.180522 23 C 7.830515 10.036559 5.070830 2.586426 9.011434 24 C 6.910868 9.155624 4.228671 3.501590 8.108480 25 C 6.047259 8.245353 2.849240 4.820646 7.316194 26 C 3.621648 4.165734 4.410021 11.310547 4.258826 27 C 4.001076 4.543245 5.167539 11.524643 4.470207 28 C 4.963473 4.962369 6.510221 12.849000 5.124916 29 C 5.550907 5.068469 7.178686 13.908863 5.573319 30 C 5.280571 4.723189 6.658417 13.740169 5.399241 31 C 4.366819 4.258925 5.336343 12.503176 4.762315 32 H 2.094521 2.144691 6.882818 10.891488 1.077437 33 H 3.224369 2.146985 6.088948 12.467923 3.140519 34 H 3.497002 5.416929 1.961617 8.143546 4.744205 35 H 5.063489 5.866854 3.314896 10.914437 6.006015 36 H 7.350817 8.954494 3.340548 7.705669 8.581774 37 H 7.624276 9.511521 4.075869 5.620152 8.857433 38 H 8.840911 10.899187 5.825713 3.483120 10.017872 39 H 7.088725 9.347378 4.861809 3.484106 8.220995 40 H 5.505136 7.690790 2.492030 5.632028 6.768398 41 H 3.954674 4.918591 4.919573 10.749650 4.542481 42 H 6.462282 5.754304 8.247162 14.916727 6.339128 43 H 6.035830 5.192049 7.413524 14.629950 6.057750 44 H 3.283720 3.899771 3.763658 10.633849 4.107066 45 H 2.618283 4.195339 2.695616 8.930951 3.814375 46 H 5.622658 7.074595 2.924667 9.531971 6.711085 47 H 6.652013 7.841443 3.442845 10.486281 7.718281 48 H 5.880066 6.795565 4.132834 11.228182 6.761236 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439166 1.547847 0.000000 14 C 4.696057 2.528905 1.560222 0.000000 15 C 5.866770 3.896899 2.549975 1.529058 0.000000 16 C 5.365714 2.892101 2.503824 1.499645 2.477762 17 C 7.054252 4.644503 4.772264 3.903892 4.682956 18 C 6.703038 4.263513 4.238445 3.656525 4.326036 19 C 10.730353 8.836011 8.881283 8.881461 9.192128 20 C 7.544390 5.242683 5.249884 4.912729 5.438207 21 C 8.531240 6.309909 6.508887 6.131035 6.725170 22 C 9.485346 7.381086 7.567878 7.321315 7.829443 23 C 9.563953 7.548654 7.585124 7.508340 7.869323 24 C 8.698361 6.686861 6.541520 6.558262 6.809025 25 C 7.652571 5.486691 5.287326 5.200096 5.508828 26 C 3.289515 2.527678 1.516853 2.516186 3.004279 27 C 4.022412 3.635818 2.525820 3.555064 3.568025 28 C 4.602948 4.770995 3.793498 4.696200 4.572141 29 C 4.614749 5.106149 4.334252 5.072556 5.081152 30 C 3.982060 4.384029 3.832056 4.406774 4.702419 31 C 3.266272 3.081948 2.546910 3.134034 3.707946 32 H 3.123128 4.454047 5.119057 6.635893 7.563715 33 H 1.077244 2.824390 3.702189 4.709051 5.898027 34 H 4.704336 2.636349 1.919525 2.479705 3.009578 35 H 4.634529 2.753616 2.157486 1.089612 2.153875 36 H 7.918901 5.584714 5.822012 4.936899 5.688629 37 H 8.707426 6.489346 6.815445 6.306801 7.009188 38 H 10.311634 8.253837 8.534826 8.253659 8.805335 39 H 9.001789 7.131145 6.870168 7.025388 7.144802 40 H 7.110120 4.980025 4.552570 4.566418 4.737505 41 H 4.530855 3.894654 2.722372 3.780400 3.654376 42 H 5.438134 6.153152 5.413603 6.115846 6.037409 43 H 4.437517 5.042202 4.676269 5.095360 5.453646 44 H 2.639336 1.086296 2.183238 2.663895 4.134570 45 H 3.272495 1.087351 2.157227 2.846414 4.213054 46 H 6.183508 4.174979 2.772045 2.157853 1.088361 47 H 6.752565 4.686186 3.498521 2.163478 1.088354 48 H 5.818319 4.236232 2.805392 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715940 6.598199 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714136 3.015061 2.496367 3.708436 1.398893 22 C 5.964672 4.392389 3.763910 2.446757 2.417182 23 C 6.305755 5.195478 4.257333 1.427018 2.791368 24 C 5.521170 4.938338 3.753447 2.446555 2.417678 25 C 4.140534 3.761287 2.479084 3.709155 1.398279 26 C 3.835225 6.192016 5.722830 10.258404 6.734905 27 C 4.828150 7.187977 6.530395 10.534600 7.363237 28 C 6.071599 8.466955 7.874995 11.877494 8.739434 29 C 6.522905 8.911626 8.507898 12.899063 9.517993 30 C 5.829130 8.135024 7.910538 12.682444 9.047152 31 C 4.500065 6.781971 6.560211 11.426550 7.714735 32 H 7.059081 8.501055 7.732384 10.104216 8.038260 33 H 5.474206 7.182833 7.017732 11.440519 8.010861 34 H 2.470608 4.214453 3.203807 7.088413 3.803002 35 H 2.117625 4.259869 4.326763 9.774130 5.691203 36 H 3.478433 1.076107 2.207416 6.598728 2.934284 37 H 4.825376 2.718521 2.721964 4.570572 2.155799 38 H 6.851485 5.050290 4.634634 2.667511 3.396655 39 H 6.157527 5.876036 4.619403 2.667716 3.397221 40 H 3.756287 4.032604 2.677012 4.580308 2.144386 41 H 4.848020 7.102754 6.268856 9.801711 6.920723 42 H 7.580100 9.971387 9.579908 13.921389 10.586450 43 H 6.474546 8.684550 8.601584 13.555193 9.809010 44 H 3.044651 4.662581 4.599628 9.535501 5.744053 45 H 2.631688 3.929782 3.455140 7.854388 4.314494 46 H 2.745164 4.782455 4.140536 8.473157 5.014453 47 H 2.699101 4.526520 4.395807 9.382172 5.560857 48 H 3.427872 5.713627 5.374998 10.150583 6.475083 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421629 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015567 9.053937 8.999724 7.885246 6.674630 27 C 8.706753 9.619122 9.369613 8.139325 7.047017 28 C 10.083738 11.000610 10.733171 9.484542 8.413112 29 C 10.820436 11.834063 11.694415 10.505345 9.356619 30 C 10.279610 11.387092 11.407791 10.316693 9.085833 31 C 8.923611 10.050477 10.126587 9.085126 7.826128 32 H 8.965346 9.529014 9.243452 8.345552 7.704765 33 H 8.978261 10.028604 10.214828 9.380494 8.252739 34 H 5.149420 6.027776 5.844305 4.703567 3.518121 35 H 6.802451 8.064191 8.377854 7.511513 6.139678 36 H 2.909867 4.235156 5.267307 5.289008 4.294267 37 H 1.080595 2.125993 3.378670 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399719 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286575 9.087280 8.705633 7.418926 6.424044 42 H 11.894999 12.899967 12.734556 11.526079 10.397064 43 H 10.990445 12.148139 12.253610 11.212477 9.951781 44 H 6.707929 7.877692 8.206714 7.445630 6.197796 45 H 5.310368 6.355924 6.568152 5.796763 4.630983 46 H 6.362810 7.338527 7.212662 6.061719 4.842013 47 H 6.749254 7.894681 8.044695 7.085037 5.784462 48 H 7.780739 8.868363 8.852777 7.736737 6.467192 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390003 2.373277 2.711019 2.385951 1.380404 32 H 5.139025 5.138060 5.713485 6.260365 6.255907 33 H 3.393453 4.306841 4.736424 4.447872 3.557563 34 H 3.181755 3.591552 4.973208 5.854979 5.614919 35 H 2.709641 3.938198 4.876653 4.949765 4.038842 36 H 7.235001 8.256656 9.528899 9.938488 9.113454 37 H 8.326210 9.154282 10.513631 11.135708 10.472681 38 H 10.034540 10.646554 12.028949 12.830338 12.335226 39 H 8.101297 8.173122 9.470031 10.584978 10.536367 40 H 5.845861 6.097965 7.446171 8.444961 8.270386 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898798 4.197546 5.176108 5.236883 4.263342 45 H 3.443766 4.433339 5.668863 6.124764 5.451778 46 H 3.360044 3.611773 4.716671 5.485282 5.324358 47 H 3.995971 4.611113 5.522659 5.913015 5.448152 48 H 2.664147 3.038905 3.795324 4.214934 3.949904 31 32 33 34 35 31 C 0.000000 32 H 5.718152 0.000000 33 H 2.931718 4.152732 0.000000 34 H 4.416221 5.387797 5.245913 0.000000 35 H 2.804194 7.004720 4.399330 3.488919 0.000000 36 H 7.763600 9.348443 8.016966 5.250819 5.199752 37 H 9.098600 9.414064 9.050791 5.696949 6.828780 38 H 10.984067 10.350246 10.832976 7.057771 8.936617 39 H 9.377550 8.349939 9.752989 4.964091 8.038099 40 H 7.067436 7.169666 7.724806 2.691301 5.585028 41 H 3.358316 5.064823 5.006081 3.154310 4.414027 42 H 3.376734 6.944007 5.221634 6.904316 5.947109 43 H 2.129375 6.934670 3.784786 6.532454 4.530395 44 H 2.971873 5.153341 2.541458 3.533679 2.451238 45 H 4.131009 4.682112 3.705327 2.395314 3.255531 46 H 4.353272 7.438465 6.391719 2.553101 3.054028 47 H 4.500957 8.579765 6.691610 3.837541 2.508617 48 H 3.199581 7.595490 5.774711 3.652755 2.478191 36 37 38 39 40 36 H 0.000000 37 H 2.263696 0.000000 38 H 4.686246 2.449370 0.000000 39 H 6.303977 4.943485 4.291451 0.000000 40 H 4.768684 4.285772 4.942301 2.466036 0.000000 41 H 8.176008 8.844884 10.138410 7.348747 5.422998 42 H 10.993690 12.213714 13.901015 11.567001 9.466483 43 H 9.610217 11.098946 13.062593 11.485908 9.182582 44 H 5.522612 6.719340 8.685100 7.983275 5.777337 45 H 4.826423 5.502913 7.206481 6.318621 4.272372 46 H 5.800071 6.802256 8.358608 6.287288 3.970765 47 H 5.429689 6.936712 8.818383 7.499626 5.132933 48 H 6.718212 8.072453 9.857069 7.990515 5.625094 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657503 6.246349 4.715466 0.000000 45 H 4.478289 7.181648 6.118511 1.767101 0.000000 46 H 3.371589 6.436954 6.187936 4.651611 4.331815 47 H 4.720293 6.816463 6.074751 4.766780 4.906350 48 H 3.315856 5.104035 4.705318 4.427657 4.776918 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389121 0.0704132 0.0657428 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6404974988 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6006456584 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= -0.000002 -0.000001 0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1665. Iteration 1 A*A^-1 deviation from orthogonality is 3.12D-15 for 1301 829. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1665. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 1301 829. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 A.U. after 2 cycles NFock= 2 Conv=0.59D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000068 0.000005670 0.000002202 2 9 0.000002863 0.000004278 0.000002016 3 9 -0.000002773 -0.000002362 -0.000001208 4 8 -0.000001049 -0.000001309 -0.000000624 5 7 0.000004820 -0.000001337 0.000000165 6 7 0.000004572 -0.000003638 -0.000000899 7 7 0.000007400 -0.000003040 -0.000000322 8 7 -0.000001489 0.000001254 0.000000343 9 7 -0.000003693 -0.000007406 -0.000003367 10 6 0.000006147 -0.000004759 -0.000000970 11 6 0.000006374 -0.000000869 0.000000399 12 6 0.000003126 0.000000599 0.000000607 13 6 0.000000248 0.000000716 0.000000379 14 6 -0.000001134 0.000003159 0.000001066 15 6 -0.000004015 0.000003367 0.000000812 16 6 -0.000000825 0.000003092 0.000001153 17 6 -0.000000274 0.000004027 0.000001540 18 6 -0.000001044 0.000001704 0.000000378 19 6 -0.000003004 -0.000005997 -0.000002458 20 6 -0.000001609 -0.000000260 -0.000000265 21 6 -0.000000901 -0.000000000 -0.000000173 22 6 -0.000001484 -0.000001815 -0.000000852 23 6 -0.000002701 -0.000003948 -0.000001936 24 6 -0.000003440 -0.000004200 -0.000002163 25 6 -0.000002943 -0.000002343 -0.000001272 26 6 0.000000203 0.000000816 0.000000387 27 6 -0.000001181 -0.000000857 -0.000000562 28 6 -0.000001310 -0.000000737 -0.000000476 29 6 -0.000000054 0.000001015 0.000000424 30 6 0.000001401 0.000002736 0.000001140 31 6 0.000001347 0.000002696 0.000001161 32 1 0.000006546 -0.000006645 -0.000001755 33 1 0.000006786 0.000000890 0.000001165 34 1 -0.000001323 -0.000001178 -0.000000619 35 1 -0.000000128 0.000004752 0.000001803 36 1 0.000000119 0.000004816 0.000001873 37 1 0.000000172 0.000001557 0.000000618 38 1 -0.000000781 -0.000001711 -0.000000719 39 1 -0.000004411 -0.000005845 -0.000002777 40 1 -0.000003511 -0.000002529 -0.000001381 41 1 -0.000002287 -0.000002235 -0.000001127 42 1 -0.000000175 0.000001061 0.000000398 43 1 0.000002413 0.000004141 0.000001904 44 1 0.000004025 0.000002339 0.000001394 45 1 0.000003118 0.000000062 0.000000407 46 1 -0.000005029 0.000001763 0.000000057 47 1 -0.000004972 0.000005020 0.000001319 48 1 -0.000004209 0.000003492 0.000000811 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007406 RMS 0.000002782 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 0.000000040 Search for a local minimum. Step number 96 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 96 Trust test= 0.00D+00 RLast= 8.44D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00209 0.00233 0.00283 0.00349 0.00692 Eigenvalues --- 0.00845 0.01136 0.01358 0.01687 0.01767 Eigenvalues --- 0.01825 0.01893 0.01960 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02241 Eigenvalues --- 0.02253 0.02257 0.02273 0.02282 0.02291 Eigenvalues --- 0.02302 0.02312 0.02318 0.02329 0.02546 Eigenvalues --- 0.02596 0.02667 0.03182 0.03838 0.04736 Eigenvalues --- 0.04839 0.04974 0.05389 0.05455 0.05591 Eigenvalues --- 0.05697 0.05948 0.05989 0.06548 0.06977 Eigenvalues --- 0.07562 0.08294 0.08474 0.09613 0.12751 Eigenvalues --- 0.14794 0.15548 0.15830 0.15901 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16009 Eigenvalues --- 0.16026 0.16080 0.16175 0.16484 0.17147 Eigenvalues --- 0.19221 0.19495 0.20971 0.22051 0.22270 Eigenvalues --- 0.22837 0.22893 0.23147 0.23647 0.24057 Eigenvalues --- 0.24319 0.24675 0.24949 0.25004 0.25071 Eigenvalues --- 0.25296 0.25652 0.25844 0.26524 0.26601 Eigenvalues --- 0.29508 0.30028 0.30567 0.31279 0.32570 Eigenvalues --- 0.33682 0.34155 0.34848 0.34945 0.34997 Eigenvalues --- 0.35054 0.35123 0.35368 0.35848 0.35950 Eigenvalues --- 0.35989 0.36005 0.36046 0.36064 0.36181 Eigenvalues --- 0.36411 0.36496 0.36635 0.37287 0.38530 Eigenvalues --- 0.39234 0.40360 0.41490 0.42395 0.42927 Eigenvalues --- 0.43262 0.43888 0.46104 0.46222 0.46909 Eigenvalues --- 0.47076 0.47341 0.47636 0.48032 0.48322 Eigenvalues --- 0.48841 0.49488 0.50728 0.52198 0.52839 Eigenvalues --- 0.53519 0.53783 0.54590 0.55820 0.60202 Eigenvalues --- 0.63661 0.67522 1.29079 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-3.46112803D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08855515D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004158 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 0.00000 0.00000 -0.00000 -0.00000 3.27146 R2 3.23498 0.00000 0.00000 0.00000 0.00000 3.23498 R3 2.56207 0.00000 0.00000 0.00000 0.00000 2.56207 R4 2.53989 -0.00000 0.00000 -0.00000 -0.00000 2.53989 R5 2.65512 0.00000 0.00000 -0.00000 -0.00000 2.65512 R6 1.83791 -0.00000 0.00000 0.00000 0.00000 1.83791 R7 2.54863 -0.00000 0.00000 -0.00000 -0.00000 2.54863 R8 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R9 2.72579 0.00000 0.00000 -0.00000 -0.00000 2.72579 R10 2.49241 -0.00000 0.00000 -0.00000 -0.00000 2.49241 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49187 0.00000 0.00000 -0.00000 -0.00000 2.49187 R13 2.45953 -0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19096 -0.00000 0.00000 -0.00000 -0.00000 2.19096 R16 2.03606 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R35 2.60987 0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64087 0.00000 0.00000 0.00000 0.00000 2.64087 R40 2.61221 -0.00000 0.00000 -0.00000 -0.00000 2.61221 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62874 0.00000 0.00000 0.00000 0.00000 2.62874 R44 2.62672 0.00000 0.00000 0.00000 0.00000 2.62672 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 -0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 -0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85433 -0.00000 0.00000 0.00000 0.00000 1.85433 A3 1.91575 0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12737 0.00000 0.00000 0.00000 0.00000 2.12737 A5 2.23743 -0.00000 0.00000 -0.00000 -0.00000 2.23743 A6 1.78478 0.00000 0.00000 0.00000 0.00000 1.78478 A7 1.78531 -0.00000 0.00000 0.00000 0.00000 1.78531 A8 1.95806 -0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01154 0.00000 0.00000 -0.00000 -0.00000 2.01154 A10 2.12122 -0.00000 0.00000 0.00000 0.00000 2.12122 A11 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13895 0.00000 0.00000 -0.00000 -0.00000 2.13894 A14 2.21680 0.00000 0.00000 0.00000 0.00000 2.21680 A15 1.97138 0.00000 0.00000 0.00000 0.00000 1.97138 A16 1.87805 -0.00000 0.00000 0.00000 0.00000 1.87805 A17 1.88557 -0.00000 0.00000 -0.00000 -0.00000 1.88557 A18 1.93271 -0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.89600 -0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89845 0.00000 0.00000 0.00000 0.00000 1.89846 A21 1.91363 0.00000 0.00000 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3.13376 D102 -0.00917 -0.00000 0.00000 -0.00000 -0.00000 -0.00917 D103 -0.00150 0.00000 0.00000 -0.00000 -0.00000 -0.00150 D104 3.13875 -0.00000 0.00000 -0.00000 -0.00000 3.13875 D105 0.02865 -0.00000 0.00000 0.00000 0.00000 0.02865 D106 -3.13394 -0.00000 0.00000 0.00000 0.00000 -3.13394 D107 -3.11940 -0.00000 0.00000 0.00000 0.00000 -3.11940 D108 0.00120 0.00000 0.00000 0.00000 0.00000 0.00120 D109 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D110 -0.00129 -0.00000 0.00000 0.00000 0.00000 -0.00129 D111 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D112 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D113 -3.13827 0.00000 0.00000 0.00000 0.00000 -3.13827 D114 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D115 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14157 0.00000 0.00000 -0.00000 -0.00000 -3.14157 D117 -0.00453 0.00000 0.00000 -0.00000 -0.00000 -0.00453 D118 3.13423 0.00000 0.00000 -0.00000 -0.00000 3.13423 D119 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12265 -0.00000 0.00000 -0.00000 -0.00000 3.12265 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 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 0.000042 0.000004 NO Predicted change in Energy=-1.851630D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902557 8.103169 6.706899 2 9 0 -1.698143 11.030761 3.033308 3 9 0 2.321069 9.169927 -0.074326 4 8 0 1.177347 8.315350 4.492194 5 7 0 1.079658 11.286626 4.980820 6 7 0 2.365378 11.070330 5.325880 7 7 0 2.158741 13.024932 4.211952 8 7 0 -0.480471 7.326284 6.511768 9 7 0 3.576948 4.014930 12.028661 10 6 0 2.968327 12.140042 4.844486 11 6 0 0.977415 12.448244 4.315444 12 6 0 0.046903 10.313785 5.240812 13 6 0 0.063491 9.133610 4.239443 14 6 0 -1.258088 8.319199 4.395837 15 6 0 -1.262392 7.089512 3.487065 16 6 0 -1.427845 7.895334 5.824282 17 6 0 -2.170505 7.374881 8.072267 18 6 0 -0.877180 7.027860 7.795472 19 6 0 2.820674 4.525107 11.313123 20 6 0 0.069115 6.385340 8.712503 21 6 0 -0.209273 6.270949 10.078635 22 6 0 0.686442 5.660024 10.934122 23 6 0 1.889784 5.153192 10.432593 24 6 0 2.181263 5.264664 9.070391 25 6 0 1.275625 5.875331 8.223211 26 6 0 0.192691 9.629689 2.811838 27 6 0 1.221302 9.171737 1.994941 28 6 0 1.317620 9.628090 0.693562 29 6 0 0.423892 10.533470 0.153339 30 6 0 -0.604497 11.000350 0.960156 31 6 0 -0.698085 10.542381 2.259010 32 1 0 4.028992 12.289419 4.960873 33 1 0 0.037730 12.824084 3.946404 34 1 0 0.992103 7.854250 5.328249 35 1 0 -2.085124 8.974982 4.125258 36 1 0 -2.727337 7.232244 8.981992 37 1 0 -1.127396 6.672911 10.482568 38 1 0 0.464639 5.578263 11.988088 39 1 0 3.110502 4.871980 8.683981 40 1 0 1.494758 5.956410 7.169146 41 1 0 1.937722 8.464937 2.381636 42 1 0 0.534358 10.864930 -0.868190 43 1 0 -1.329100 11.713523 0.596336 44 1 0 -0.907571 10.831501 5.209356 45 1 0 0.199082 9.920997 6.243255 46 1 0 -0.411921 6.452172 3.721642 47 1 0 -2.177880 6.517977 3.627581 48 1 0 -1.197567 7.387334 2.442091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849400 0.000000 3 F 8.626080 5.410560 0.000000 4 O 4.647102 4.215477 4.784506 0.000000 5 N 5.382544 3.402124 5.619254 3.012769 0.000000 6 N 6.201806 4.665797 5.725008 3.113898 1.348677 7 N 7.487674 4.499053 5.767112 4.818903 2.185701 8 N 2.551103 5.225472 7.390824 2.793795 4.523507 9 N 9.328388 12.568407 13.214898 9.002780 10.430057 10 C 7.364252 5.127067 5.782321 4.237923 2.077012 11 C 6.297056 3.288121 5.641174 4.141500 1.342585 12 C 3.966806 2.903845 5.893296 2.414969 1.442428 13 C 3.993443 2.856099 4.868940 1.405029 2.493534 14 C 2.844636 3.066383 5.789340 2.437344 3.822680 15 C 3.752995 3.991143 5.463774 2.909517 5.033117 16 C 1.731180 4.206364 7.104402 2.955994 4.301146 17 C 1.711879 6.243372 9.474355 4.990944 5.951668 18 C 2.538391 6.274982 8.760763 4.097604 5.467044 19 C 8.171608 11.458559 12.308450 7.974430 9.425886 20 C 3.975452 7.546946 9.488603 4.771177 6.242537 21 C 4.688220 8.631870 10.857685 6.108242 7.266779 22 C 6.059644 9.846519 11.669506 6.984998 8.200919 23 C 6.749050 10.107841 11.256798 6.767212 8.246038 24 C 6.283982 9.205653 9.944671 5.592354 7.362211 25 C 4.971888 7.896635 8.988683 4.459130 6.311388 26 C 5.204068 2.363749 3.615427 2.349602 2.869953 27 C 6.352212 3.613494 2.343365 2.640379 3.661733 28 C 7.503033 4.066538 1.344051 4.021513 4.603037 29 C 7.740851 3.611725 2.347415 4.930862 4.929690 30 C 6.833725 2.344130 3.602712 4.781159 4.368532 31 C 5.531109 1.355791 4.055043 3.669335 3.335044 32 H 8.283699 6.172504 6.164533 4.913732 3.115215 33 H 6.209079 2.657631 5.893451 4.682445 2.125889 34 H 4.138963 4.753357 5.717077 0.972583 3.451025 35 H 2.844841 2.359733 6.090078 3.348653 4.011425 36 H 2.442388 7.132658 10.547887 6.047972 6.851321 37 H 4.410499 8.649166 11.383102 6.625257 7.511769 38 H 6.753081 10.704926 12.721958 8.011743 9.058999 39 H 7.106779 9.642809 9.787926 5.758903 7.680196 40 H 4.915142 7.283461 7.967268 3.582097 5.776875 41 H 6.501313 4.497515 2.583741 2.248332 3.931152 42 H 8.764798 4.498138 2.587583 5.970553 5.889490 43 H 7.269760 2.557575 4.499266 5.745220 5.020762 44 H 3.696810 2.323767 6.411102 3.345477 2.051449 45 H 3.624863 3.890347 6.706621 2.569303 2.057693 46 H 4.223839 4.805378 5.409695 2.567286 5.213663 47 H 3.538388 4.576956 6.401367 3.903288 5.931511 48 H 4.648440 3.724873 4.678759 3.271750 5.180287 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850058 6.687988 0.000000 9 N 9.806826 12.012177 7.606827 0.000000 10 C 1.318929 1.355934 6.151935 10.862792 0.000000 11 C 2.201380 1.318640 5.760533 11.720584 2.082932 12 C 2.440272 3.587302 3.289166 9.910181 3.467998 13 C 3.198424 4.419640 2.953943 9.960782 4.224072 14 C 4.643620 5.818286 2.463276 10.008212 5.715130 15 C 5.691122 6.889037 3.133095 10.287425 6.726770 16 C 4.971674 6.463434 1.301527 8.865653 6.189013 17 C 6.463221 8.097375 2.300812 7.744388 7.715758 18 C 5.740612 7.617303 1.376347 6.843749 7.044902 19 C 8.882247 11.095576 6.465072 1.159408 9.992613 20 C 6.220223 8.288889 2.455739 5.377791 7.515556 21 C 7.228524 9.254283 3.729587 4.819511 8.481728 22 C 7.971362 10.079539 4.867785 3.501339 9.180485 23 C 7.830531 10.036583 5.070829 2.586426 9.011452 24 C 6.910934 9.155692 4.228671 3.501590 8.108549 25 C 6.047321 8.245416 2.849241 4.820646 7.316258 26 C 3.621661 4.165735 4.410023 11.310550 4.258836 27 C 4.001090 4.543241 5.167538 11.524637 4.470217 28 C 4.963489 4.962367 6.510220 12.848992 5.124930 29 C 5.550925 5.068473 7.178685 13.908860 5.573336 30 C 5.280588 4.723198 6.658419 13.740174 5.399259 31 C 4.366833 4.258932 5.336346 12.503184 4.762330 32 H 2.094521 2.144691 6.882822 10.891517 1.077437 33 H 3.224369 2.146985 6.088959 12.467964 3.140519 34 H 3.497007 5.416928 1.961616 8.143545 4.744207 35 H 5.063492 5.866857 3.314897 10.914438 6.006019 36 H 7.350769 8.954456 3.340548 7.705667 8.581727 37 H 7.624184 9.511440 4.075863 5.620153 8.857338 38 H 8.840849 10.899135 5.825709 3.483120 10.017806 39 H 7.088835 9.347487 4.861811 3.484106 8.221111 40 H 5.505251 7.690896 2.492033 5.632029 6.768513 41 H 3.954685 4.918583 4.919570 10.749638 4.542485 42 H 6.462301 5.754309 8.247161 14.916723 6.339147 43 H 6.035847 5.192061 7.413526 14.629959 6.057769 44 H 3.283719 3.899772 3.763674 10.633884 4.107066 45 H 2.618279 4.195339 2.695631 8.930987 3.814372 46 H 5.622664 7.074594 2.924649 9.531936 6.711090 47 H 6.652017 7.841443 3.442832 10.486250 7.718285 48 H 5.880074 6.795566 4.132822 11.228153 6.761243 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439162 1.547847 0.000000 14 C 4.696057 2.528904 1.560223 0.000000 15 C 5.866767 3.896899 2.549975 1.529057 0.000000 16 C 5.365711 2.892096 2.503822 1.499645 2.477763 17 C 7.054228 4.644479 4.772254 3.903893 4.682967 18 C 6.703035 4.263510 4.238441 3.656523 4.326032 19 C 10.730387 8.836037 8.881289 8.881456 9.192104 20 C 7.544398 5.242691 5.249884 4.912727 5.438195 21 C 8.531211 6.309887 6.508870 6.131030 6.725169 22 C 9.485331 7.381076 7.567866 7.321310 7.829435 23 C 9.563979 7.548676 7.585128 7.508336 7.869301 24 C 8.698425 6.686912 6.541541 6.558260 6.808991 25 C 7.652630 5.486741 5.287348 5.200094 5.508796 26 C 3.289510 2.527678 1.516853 2.516187 3.004280 27 C 4.022401 3.635817 2.525820 3.555066 3.568029 28 C 4.602938 4.770994 3.793498 4.696202 4.572144 29 C 4.614744 5.106150 4.334252 5.072557 5.081154 30 C 3.982060 4.384029 3.832056 4.406774 4.702420 31 C 3.266273 3.081949 2.546910 3.134034 3.707946 32 H 3.123128 4.454047 5.119062 6.635897 7.563722 33 H 1.077244 2.824390 3.702180 4.709047 5.898019 34 H 4.704335 2.636353 1.919526 2.479703 3.009573 35 H 4.634530 2.753615 2.157487 1.089612 2.153875 36 H 7.918871 5.584687 5.822000 4.936900 5.688643 37 H 8.707360 6.489294 6.815413 6.306793 7.009197 38 H 10.311597 8.253811 8.534805 8.253653 8.805333 39 H 9.001886 7.131219 6.870202 7.025388 7.144759 40 H 7.110216 4.980107 4.552612 4.566418 4.737458 41 H 4.530843 3.894653 2.722372 3.780403 3.654380 42 H 5.438129 6.153152 5.413603 6.115847 6.037411 43 H 4.437520 5.042203 4.676269 5.095359 5.453645 44 H 2.639338 1.086296 2.183238 2.663895 4.134570 45 H 3.272497 1.087352 2.157227 2.846411 4.213051 46 H 6.183505 4.174980 2.772047 2.157853 1.088361 47 H 6.752563 4.686185 3.498522 2.163477 1.088354 48 H 5.818316 4.236231 2.805391 2.165446 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222910 1.367380 0.000000 19 C 7.715939 6.598199 5.684344 0.000000 20 C 3.586473 2.530809 1.466033 4.218384 0.000000 21 C 4.714134 3.015064 2.496367 3.708436 1.398893 22 C 5.964670 4.392391 3.763910 2.446757 2.417182 23 C 6.305753 5.195478 4.257332 1.427018 2.791367 24 C 5.521169 4.938335 3.753446 2.446556 2.417678 25 C 4.140534 3.761283 2.479083 3.709156 1.398278 26 C 3.835224 6.192008 5.722827 10.258406 6.734903 27 C 4.828150 7.187971 6.530390 10.534594 7.363232 28 C 6.071599 8.466951 7.874990 11.877486 8.739428 29 C 6.522905 8.911621 8.507895 12.899060 9.517990 30 C 5.829130 8.135019 7.910536 12.682448 9.047152 31 C 4.500064 6.781964 6.560209 11.426557 7.714736 32 H 7.059074 8.501013 7.732366 10.104239 8.038253 33 H 5.474204 7.182816 7.017734 11.440556 8.010874 34 H 2.470604 4.214442 3.203799 7.088412 3.802996 35 H 2.117626 4.259869 4.326763 9.774131 5.691204 36 H 3.478434 1.076107 2.207416 6.598726 2.934283 37 H 4.825372 2.718527 2.721963 4.570573 2.155798 38 H 6.851482 5.050294 4.634634 2.667511 3.396655 39 H 6.157527 5.876032 4.619402 2.667716 3.397220 40 H 3.756287 4.032597 2.677009 4.580309 2.144385 41 H 4.848020 7.102748 6.268850 9.801700 6.920715 42 H 7.580100 9.971384 9.579905 13.921385 10.586447 43 H 6.474545 8.684545 8.601583 13.555200 9.809011 44 H 3.044651 4.662562 4.599631 9.535533 5.744067 45 H 2.631680 3.929750 3.455135 7.854420 4.314504 46 H 2.745162 4.782463 4.140528 8.473124 5.014435 47 H 2.699104 4.526541 4.395807 9.382144 5.560846 48 H 3.427872 5.713637 5.374993 10.150557 6.475071 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782773 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015550 9.053924 8.999725 7.885262 6.674646 27 C 8.706734 9.619104 9.369607 8.139333 7.047026 28 C 10.083719 11.000591 10.733164 9.484547 8.413119 29 C 10.820419 11.834048 11.694412 10.505355 9.356630 30 C 10.279596 11.387081 11.407794 10.316709 9.085849 31 C 8.923598 10.050468 10.126592 9.085145 7.826147 32 H 8.965286 9.528968 9.243466 8.345623 7.704830 33 H 8.978242 10.028598 10.214858 9.380554 8.252795 34 H 5.149399 6.027759 5.844302 4.703582 3.518140 35 H 6.802448 8.064190 8.377854 7.511515 6.139681 36 H 2.909873 4.235160 5.267305 5.289002 4.294260 37 H 1.080595 2.125994 3.378671 3.863241 3.393426 38 H 2.140089 1.080150 2.152043 3.399720 3.862674 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383976 2.136478 1.079651 41 H 8.286553 9.087258 8.705622 7.418929 6.424050 42 H 11.894983 12.899951 12.734552 11.526086 10.397073 43 H 10.990433 12.148131 12.253615 11.212495 9.951798 44 H 6.707916 7.877690 8.206740 7.445681 6.197845 45 H 5.310342 6.355914 6.568179 5.796824 4.631045 46 H 6.362803 7.338513 7.212632 6.061675 4.841971 47 H 6.749262 7.894680 8.044670 7.084992 5.784419 48 H 7.780735 8.868353 8.852753 7.736704 6.467161 26 27 28 29 30 26 C 0.000000 27 C 1.391072 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425216 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390003 2.373277 2.711019 2.385951 1.380404 32 H 5.139039 5.138075 5.713506 6.260390 6.255930 33 H 3.393437 4.306819 4.736400 4.447851 3.557547 34 H 3.181755 3.591552 4.973207 5.854978 5.614919 35 H 2.709642 3.938200 4.876655 4.949767 4.038842 36 H 7.234992 8.256650 9.528895 9.938483 9.113448 37 H 8.326179 9.154251 10.513602 11.135680 10.472654 38 H 10.034519 10.646528 12.028923 12.830316 12.335208 39 H 8.101325 8.173141 9.470047 10.584998 10.536395 40 H 5.845895 6.097991 7.446193 8.444985 8.270415 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898796 4.197544 5.176106 5.236880 4.263339 45 H 3.443766 4.433339 5.668864 6.124764 5.451778 46 H 3.360047 3.611779 4.716676 5.485286 5.324361 47 H 3.995972 4.611116 5.522662 5.913016 5.448151 48 H 2.664148 3.038908 3.795327 4.214935 3.949904 31 32 33 34 35 31 C 0.000000 32 H 5.718170 0.000000 33 H 2.931705 4.152732 0.000000 34 H 4.416221 5.387799 5.245910 0.000000 35 H 2.804193 7.004725 4.399328 3.488919 0.000000 36 H 7.763592 9.348390 8.016945 5.250806 5.199753 37 H 9.098572 9.413958 9.050739 5.696915 6.828774 38 H 10.984050 10.350168 10.832951 7.057747 8.936614 39 H 9.377581 8.350063 9.753077 4.964120 8.038104 40 H 7.067469 7.169785 7.724891 2.691349 5.585032 41 H 3.358316 5.064833 5.006059 3.154308 4.414030 42 H 3.376734 6.944034 5.221613 6.904316 5.947110 43 H 2.129375 6.934694 3.784775 6.532455 4.530394 44 H 2.971871 5.153341 2.541461 3.533684 2.451237 45 H 4.131010 4.682108 3.705331 2.395320 3.255527 46 H 4.353274 7.438472 6.391711 2.553095 3.054028 47 H 4.500956 8.579771 6.691603 3.837537 2.508616 48 H 3.199581 7.595499 5.774700 3.652748 2.478192 36 37 38 39 40 36 H 0.000000 37 H 2.263712 0.000000 38 H 4.686254 2.449371 0.000000 39 H 6.303969 4.943486 4.291451 0.000000 40 H 4.768674 4.285771 4.942301 2.466038 0.000000 41 H 8.176002 8.844852 10.138381 7.348762 5.423023 42 H 10.993687 12.213687 13.900992 11.567019 9.466504 43 H 9.610211 11.098920 13.062577 11.485938 9.182611 44 H 5.522589 6.719298 8.685084 7.983346 5.777411 45 H 4.826386 5.502851 7.206452 6.318708 4.272470 46 H 5.800082 6.802261 8.358601 6.287232 3.970703 47 H 5.429714 6.936740 8.818392 7.499565 5.132865 48 H 6.718226 8.072459 9.857064 7.990473 5.625051 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517424 0.000000 44 H 4.657501 6.246346 4.715464 0.000000 45 H 4.478290 7.181648 6.118512 1.767102 0.000000 46 H 3.371596 6.436958 6.187937 4.651611 4.331813 47 H 4.720298 6.816464 6.074748 4.766779 4.906347 48 H 3.315858 5.104037 4.705318 4.427656 4.776916 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389122 0.0704130 0.0657429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6405789260 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6007270830 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= 0.000006 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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1264. Iteration 1 A*A^-1 deviation from orthogonality is 3.80D-15 for 3554 3306. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1264. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1362 9. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000177 0.000005604 0.000002176 2 9 0.000002993 0.000004236 0.000001922 3 9 -0.000002564 -0.000002468 -0.000001382 4 8 -0.000000961 -0.000001320 -0.000000713 5 7 0.000004572 -0.000001153 0.000000048 6 7 0.000004509 -0.000003784 -0.000000799 7 7 0.000007412 -0.000003066 -0.000000208 8 7 -0.000001464 0.000001255 0.000000263 9 7 -0.000003544 -0.000007477 -0.000003216 10 6 0.000006245 -0.000004469 -0.000001176 11 6 0.000006400 -0.000001169 0.000000485 12 6 0.000003122 0.000000576 0.000000616 13 6 0.000000075 0.000000876 0.000000163 14 6 -0.000001011 0.000003269 0.000001074 15 6 -0.000004064 0.000003355 0.000000768 16 6 -0.000001004 0.000003232 0.000001018 17 6 -0.000000209 0.000003952 0.000001453 18 6 -0.000001145 0.000001674 0.000000797 19 6 -0.000003413 -0.000005719 -0.000002885 20 6 -0.000001670 -0.000000227 -0.000000367 21 6 -0.000000809 -0.000000101 -0.000000075 22 6 -0.000001335 -0.000001940 -0.000000925 23 6 -0.000002668 -0.000003999 -0.000001776 24 6 -0.000003370 -0.000004214 -0.000001917 25 6 -0.000002925 -0.000002324 -0.000001248 26 6 0.000000080 0.000000952 0.000000265 27 6 -0.000001419 -0.000000801 -0.000000269 28 6 -0.000001451 -0.000000660 -0.000000374 29 6 -0.000000044 0.000001055 0.000000328 30 6 0.000001285 0.000002724 0.000001438 31 6 0.000001577 0.000002466 0.000001226 32 1 0.000006549 -0.000006686 -0.000001756 33 1 0.000006881 0.000000918 0.000001226 34 1 -0.000001336 -0.000001253 -0.000000549 35 1 -0.000000085 0.000004686 0.000001834 36 1 0.000000113 0.000004847 0.000001855 37 1 0.000000136 0.000001509 0.000000619 38 1 -0.000000805 -0.000001709 -0.000000812 39 1 -0.000004421 -0.000005793 -0.000002798 40 1 -0.000003463 -0.000002504 -0.000001430 41 1 -0.000002267 -0.000002265 -0.000001170 42 1 -0.000000173 0.000001071 0.000000360 43 1 0.000002420 0.000004159 0.000001864 44 1 0.000004139 0.000002323 0.000001412 45 1 0.000003113 0.000000101 0.000000401 46 1 -0.000005006 0.000001758 0.000000065 47 1 -0.000004956 0.000005020 0.000001321 48 1 -0.000004220 0.000003480 0.000000851 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007477 RMS 0.000002782 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 0.000000057 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= 2.82D-11 DEPred=-1.85D-11 R=-1.52D+00 Trust test=-1.52D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00172 0.00232 0.00312 0.00353 0.00691 Eigenvalues --- 0.00843 0.01143 0.01366 0.01687 0.01766 Eigenvalues --- 0.01827 0.01898 0.01961 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02292 Eigenvalues --- 0.02303 0.02312 0.02318 0.02330 0.02559 Eigenvalues --- 0.02597 0.02674 0.03182 0.03857 0.04738 Eigenvalues --- 0.04839 0.04980 0.05384 0.05455 0.05591 Eigenvalues --- 0.05697 0.05957 0.05983 0.06551 0.07002 Eigenvalues --- 0.07577 0.08320 0.08497 0.09608 0.12759 Eigenvalues --- 0.14811 0.15556 0.15858 0.15901 0.15991 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16011 Eigenvalues --- 0.16027 0.16083 0.16175 0.16492 0.17141 Eigenvalues --- 0.19217 0.19507 0.20953 0.22050 0.22258 Eigenvalues --- 0.22855 0.22885 0.23153 0.23649 0.24050 Eigenvalues --- 0.24312 0.24672 0.24952 0.25005 0.25074 Eigenvalues --- 0.25289 0.25649 0.25859 0.26538 0.26664 Eigenvalues --- 0.29540 0.30032 0.30560 0.31277 0.32570 Eigenvalues --- 0.33712 0.34150 0.34847 0.34948 0.34997 Eigenvalues --- 0.35058 0.35124 0.35366 0.35850 0.35950 Eigenvalues --- 0.35989 0.36005 0.36044 0.36067 0.36184 Eigenvalues --- 0.36412 0.36495 0.36637 0.37309 0.38503 Eigenvalues --- 0.39287 0.40381 0.41475 0.42403 0.42943 Eigenvalues --- 0.43249 0.43863 0.46122 0.46229 0.46928 Eigenvalues --- 0.47104 0.47341 0.47636 0.48029 0.48345 Eigenvalues --- 0.48844 0.49505 0.50702 0.52211 0.52812 Eigenvalues --- 0.53551 0.53814 0.54605 0.55817 0.60190 Eigenvalues --- 0.63634 0.67472 1.29073 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-5.26096987D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72424304D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005151 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 -0.00000 0.00000 0.00000 0.00000 3.27146 R2 3.23498 0.00000 0.00000 -0.00000 -0.00000 3.23498 R3 2.56207 -0.00000 0.00000 -0.00000 -0.00000 2.56207 R4 2.53989 0.00000 0.00000 0.00000 0.00000 2.53989 R5 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R6 1.83791 0.00000 0.00000 0.00000 0.00000 1.83791 R7 2.54863 0.00000 0.00000 -0.00000 -0.00000 2.54863 R8 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R9 2.72579 -0.00000 0.00000 0.00000 0.00000 2.72579 R10 2.49241 0.00000 0.00000 0.00000 0.00000 2.49241 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49187 0.00000 0.00000 0.00000 0.00000 2.49187 R13 2.45953 0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19096 0.00000 0.00000 0.00000 0.00000 2.19096 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05480 -0.00000 0.00000 -0.00000 -0.00000 2.05480 R21 2.94839 -0.00000 0.00000 -0.00000 -0.00000 2.94839 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05907 -0.00000 0.00000 -0.00000 -0.00000 2.05907 R26 2.05670 0.00000 0.00000 0.00000 0.00000 2.05670 R27 2.05669 -0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58397 -0.00000 0.00000 -0.00000 -0.00000 2.58397 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 -0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69667 -0.00000 0.00000 -0.00000 -0.00000 2.69667 R33 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R34 2.64236 0.00000 0.00000 -0.00000 -0.00000 2.64236 R35 2.60987 -0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64087 -0.00000 0.00000 -0.00000 -0.00000 2.64087 R40 2.61221 0.00000 0.00000 0.00000 0.00000 2.61221 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62874 -0.00000 0.00000 -0.00000 -0.00000 2.62874 R44 2.62672 -0.00000 0.00000 -0.00000 -0.00000 2.62672 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85433 0.00000 0.00000 -0.00000 -0.00000 1.85433 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12737 -0.00000 0.00000 0.00000 0.00000 2.12737 A5 2.23743 0.00000 0.00000 0.00000 0.00000 2.23743 A6 1.78478 0.00000 0.00000 0.00000 0.00000 1.78478 A7 1.78531 -0.00000 0.00000 -0.00000 -0.00000 1.78531 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01154 -0.00000 0.00000 -0.00000 -0.00000 2.01154 A10 2.12122 -0.00000 0.00000 -0.00000 -0.00000 2.12122 A11 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13894 -0.00000 0.00000 0.00000 0.00000 2.13894 A14 2.21680 -0.00000 0.00000 -0.00000 -0.00000 2.21680 A15 1.97138 -0.00000 0.00000 -0.00000 -0.00000 1.97138 A16 1.87805 -0.00000 0.00000 -0.00000 -0.00000 1.87805 A17 1.88557 -0.00000 0.00000 0.00000 0.00000 1.88557 A18 1.93271 0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.89600 0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89846 -0.00000 0.00000 -0.00000 -0.00000 1.89845 A21 1.91363 -0.00000 0.00000 0.00000 0.00000 1.91363 A22 1.92782 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A23 1.86737 0.00000 0.00000 -0.00000 -0.00000 1.86737 A24 1.90082 0.00000 0.00000 0.00000 0.00000 1.90082 A25 1.93953 0.00000 0.00000 -0.00000 -0.00000 1.93953 A26 1.91474 -0.00000 0.00000 -0.00000 -0.00000 1.91474 A27 1.94185 -0.00000 0.00000 0.00000 0.00000 1.94185 A28 1.91654 0.00000 0.00000 0.00000 0.00000 1.91655 A29 1.87955 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91611 -0.00000 0.00000 -0.00000 -0.00000 1.91611 A31 1.91165 0.00000 0.00000 -0.00000 -0.00000 1.91165 A32 1.89729 -0.00000 0.00000 -0.00000 -0.00000 1.89729 A33 1.91840 -0.00000 0.00000 -0.00000 -0.00000 1.91840 A34 1.92619 0.00000 0.00000 0.00000 0.00000 1.92619 A35 1.92875 0.00000 0.00000 -0.00000 -0.00000 1.92875 A36 1.89860 0.00000 0.00000 0.00000 0.00000 1.89860 A37 1.89715 0.00000 0.00000 0.00000 0.00000 1.89715 A38 1.89412 -0.00000 0.00000 -0.00000 -0.00000 1.89412 A39 1.98586 -0.00000 0.00000 -0.00000 -0.00000 1.98586 A40 2.15092 -0.00000 0.00000 -0.00000 -0.00000 2.15091 A41 2.14637 0.00000 0.00000 0.00000 0.00000 2.14637 A42 1.92942 0.00000 0.00000 0.00000 0.00000 1.92942 A43 2.10526 -0.00000 0.00000 -0.00000 -0.00000 2.10526 A44 2.24838 0.00000 0.00000 0.00000 0.00000 2.24839 A45 1.98931 -0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08563 -0.00000 0.00000 0.00000 0.00000 2.08563 A47 2.20822 0.00000 0.00000 0.00000 0.00000 2.20822 A48 2.11560 0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.09200 0.00000 0.00000 0.00000 0.00000 2.09200 A50 2.07558 -0.00000 0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09869 0.00000 0.00000 0.00000 0.00000 2.09869 A53 2.07607 -0.00000 0.00000 -0.00000 -0.00000 2.07607 A54 2.08995 0.00000 0.00000 0.00000 0.00000 2.08995 A55 2.09985 -0.00000 0.00000 -0.00000 -0.00000 2.09985 A56 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A57 2.09376 -0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09498 -0.00000 0.00000 0.00000 0.00000 2.09498 A59 2.09444 0.00000 0.00000 -0.00000 -0.00000 2.09444 A60 2.08976 -0.00000 0.00000 0.00000 0.00000 2.08976 A61 2.09333 0.00000 0.00000 0.00000 0.00000 2.09333 A62 2.10009 -0.00000 0.00000 -0.00000 -0.00000 2.10009 A63 2.10828 -0.00000 0.00000 0.00000 0.00000 2.10828 A64 2.08216 0.00000 0.00000 0.00000 0.00000 2.08217 A65 2.09272 -0.00000 0.00000 -0.00000 -0.00000 2.09272 A66 2.10367 -0.00000 0.00000 0.00000 0.00000 2.10367 A67 2.13468 -0.00000 0.00000 -0.00000 -0.00000 2.13468 A68 2.04482 0.00000 0.00000 0.00000 0.00000 2.04482 A69 2.08939 0.00000 0.00000 -0.00000 -0.00000 2.08939 A70 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A71 2.10338 -0.00000 0.00000 -0.00000 -0.00000 2.10338 A72 2.06839 0.00000 0.00000 -0.00000 -0.00000 2.06839 A73 2.07459 0.00000 0.00000 0.00000 0.00000 2.07459 A74 2.14020 -0.00000 0.00000 -0.00000 -0.00000 2.14020 A75 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 A76 2.09992 0.00000 0.00000 0.00000 0.00000 2.09992 A77 2.12063 0.00000 0.00000 -0.00000 -0.00000 2.12063 A78 2.07782 -0.00000 0.00000 -0.00000 -0.00000 2.07782 A79 2.12174 -0.00000 0.00000 -0.00000 -0.00000 2.12174 A80 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A81 2.07383 -0.00000 0.00000 -0.00000 -0.00000 2.07383 A82 2.05767 -0.00000 0.00000 0.00000 0.00000 2.05767 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 A85 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D1 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D2 3.13293 -0.00000 0.00000 -0.00001 -0.00001 3.13291 D3 0.00533 0.00000 0.00000 0.00000 0.00000 0.00533 D4 -3.12094 -0.00000 0.00000 -0.00001 -0.00001 -3.12095 D5 1.24345 0.00000 0.00000 -0.00001 -0.00001 1.24344 D6 -0.85139 -0.00000 0.00000 -0.00001 -0.00001 -0.85140 D7 -2.93463 0.00000 0.00000 -0.00001 -0.00001 -2.93464 D8 0.00645 -0.00000 0.00000 -0.00000 -0.00000 0.00645 D9 3.07608 -0.00000 0.00000 -0.00000 -0.00000 3.07608 D10 -0.00818 -0.00000 0.00000 0.00000 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-0.00000 -0.00298 D121 3.12265 -0.00000 0.00000 0.00000 0.00000 3.12265 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 0.00000 0.00000 -0.01617 D124 -3.13695 0.00000 0.00000 -0.00000 -0.00000 -3.13695 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000303 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-2.644217D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902576 8.103126 6.706884 2 9 0 -1.698124 11.030784 3.033333 3 9 0 2.321035 9.169914 -0.074347 4 8 0 1.177340 8.315324 4.492176 5 7 0 1.079688 11.286605 4.980814 6 7 0 2.365415 11.070288 5.325837 7 7 0 2.158772 13.024912 4.211948 8 7 0 -0.480472 7.326293 6.511772 9 7 0 3.576961 4.014996 12.028692 10 6 0 2.968364 12.140002 4.844444 11 6 0 0.977441 12.448236 4.315462 12 6 0 0.046929 10.313771 5.240817 13 6 0 0.063493 9.133601 4.239440 14 6 0 -1.258094 8.319206 4.395839 15 6 0 -1.262420 7.089525 3.487059 16 6 0 -1.427850 7.895332 5.824282 17 6 0 -2.170526 7.374838 8.072252 18 6 0 -0.877190 7.027847 7.795469 19 6 0 2.820683 4.525158 11.313147 20 6 0 0.069109 6.385340 8.712506 21 6 0 -0.209316 6.270883 10.078624 22 6 0 0.686403 5.659975 10.934118 23 6 0 1.889788 5.153225 10.432610 24 6 0 2.181304 5.264761 9.070422 25 6 0 1.275661 5.875411 8.223234 26 6 0 0.192688 9.629687 2.811838 27 6 0 1.221285 9.171726 1.994929 28 6 0 1.317600 9.628086 0.693552 29 6 0 0.423880 10.533482 0.153343 30 6 0 -0.604496 11.000372 0.960171 31 6 0 -0.698079 10.542395 2.259023 32 1 0 4.029034 12.289364 4.960805 33 1 0 0.037751 12.824095 3.946455 34 1 0 0.992100 7.854231 5.328236 35 1 0 -2.085125 8.975000 4.125270 36 1 0 -2.727366 7.232183 8.981969 37 1 0 -1.127474 6.672780 10.482544 38 1 0 0.464570 5.578163 11.988073 39 1 0 3.110577 4.872141 8.684026 40 1 0 1.494824 5.956538 7.169179 41 1 0 1.937699 8.464913 2.381613 42 1 0 0.534342 10.864947 -0.868185 43 1 0 -1.329091 11.713557 0.596362 44 1 0 -0.907540 10.831496 5.209375 45 1 0 0.199117 9.920977 6.243256 46 1 0 -0.411954 6.452174 3.721622 47 1 0 -2.177914 6.518000 3.627579 48 1 0 -1.197603 7.387354 2.442086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849419 0.000000 3 F 8.626080 5.410560 0.000000 4 O 4.647115 4.215476 4.784506 0.000000 5 N 5.382591 3.402112 5.619251 3.012775 0.000000 6 N 6.201861 4.665778 5.724978 3.113894 1.348676 7 N 7.487719 4.499036 5.767119 4.818916 2.185701 8 N 2.551103 5.225463 7.390829 2.793795 4.523494 9 N 9.328389 12.568384 13.214919 9.002781 10.430017 10 C 7.364305 5.127046 5.782298 4.237926 2.077012 11 C 6.297096 3.288111 5.641194 4.141515 1.342585 12 C 3.966848 2.903842 5.893296 2.414970 1.442428 13 C 3.993460 2.856098 4.868940 1.405029 2.493535 14 C 2.844634 3.066383 5.789338 2.437342 3.822680 15 C 3.752969 3.991144 5.463770 2.909515 5.033117 16 C 1.731180 4.206364 7.104402 2.955996 4.301153 17 C 1.711879 6.243381 9.474360 4.990958 5.951706 18 C 2.538391 6.274980 8.760771 4.097613 5.467054 19 C 8.171609 11.458538 12.308470 7.974432 9.425851 20 C 3.975452 7.546937 9.488615 4.771184 6.242531 21 C 4.688219 8.631879 10.857711 6.108270 7.266820 22 C 6.059643 9.846521 11.669534 6.985021 8.200944 23 C 6.749052 10.107824 11.256816 6.767215 8.246010 24 C 6.283985 9.205619 9.944674 5.592335 7.362136 25 C 4.971891 7.896603 8.988682 4.459107 6.311316 26 C 5.204079 2.363748 3.615427 2.349602 2.869949 27 C 6.352217 3.613493 2.343365 2.640378 3.661731 28 C 7.503036 4.066538 1.344051 4.021512 4.603032 29 C 7.740855 3.611724 2.347415 4.930862 4.929681 30 C 6.833733 2.344130 3.602713 4.781159 4.368521 31 C 5.531122 1.355791 4.055043 3.669334 3.335034 32 H 8.283755 6.172480 6.164494 4.913731 3.115215 33 H 6.209109 2.657634 5.893494 4.682466 2.125889 34 H 4.138976 4.753354 5.717079 0.972583 3.451024 35 H 2.844841 2.359733 6.090076 3.348652 4.011423 36 H 2.442387 7.132669 10.547892 6.047988 6.851367 37 H 4.410497 8.649195 11.383139 6.625302 7.511856 38 H 6.753079 10.704938 12.721994 8.011777 9.059049 39 H 7.106783 9.642760 9.787918 5.758865 7.680081 40 H 4.915149 7.283413 7.967251 3.582040 5.776755 41 H 6.501317 4.497515 2.583740 2.248332 3.931154 42 H 8.764801 4.498138 2.587584 5.970552 5.889481 43 H 7.269769 2.557575 4.499266 5.745220 5.020749 44 H 3.696851 2.323768 6.411105 3.345478 2.051448 45 H 3.624919 3.890347 6.706619 2.569304 2.057694 46 H 4.223817 4.805376 5.409689 2.567283 5.213664 47 H 3.538344 4.576958 6.401364 3.903285 5.931510 48 H 4.648415 3.724872 4.678757 3.271751 5.180285 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850053 6.687978 0.000000 9 N 9.806796 12.012132 7.606830 0.000000 10 C 1.318929 1.355934 6.151930 10.862758 0.000000 11 C 2.201379 1.318640 5.760519 11.720535 2.082932 12 C 2.440272 3.587302 3.289149 9.910143 3.467998 13 C 3.198415 4.419644 2.953938 9.960773 4.224068 14 C 4.643616 5.818286 2.463279 10.008218 5.715127 15 C 5.691114 6.889038 3.133113 10.287460 6.726764 16 C 4.971685 6.463441 1.301527 8.865655 6.189022 17 C 6.463274 8.097413 2.300812 7.744389 7.715809 18 C 5.740636 7.617314 1.376348 6.843749 7.044924 19 C 8.882222 11.095538 6.465074 1.159408 9.992586 20 C 6.220232 8.288886 2.455740 5.377792 7.515565 21 C 7.228590 9.254331 3.729591 4.819511 8.481795 22 C 7.971411 10.079571 4.867788 3.501338 9.180535 23 C 7.830516 10.036555 5.070831 2.586426 9.011435 24 C 6.910858 9.155611 4.228671 3.501590 8.108470 25 C 6.047249 8.245342 2.849240 4.820647 7.316185 26 C 3.621638 4.165735 4.410021 11.310546 4.258820 27 C 4.001064 4.543247 5.167540 11.524646 4.470199 28 C 4.963459 4.962369 6.510222 12.849003 5.124905 29 C 5.550893 5.068466 7.178686 13.908864 5.573305 30 C 5.280558 4.723184 6.658416 13.740167 5.399228 31 C 4.366809 4.258921 5.336341 12.503173 4.762306 32 H 2.094521 2.144691 6.882820 10.891490 1.077437 33 H 3.224369 2.146985 6.088943 12.467910 3.140519 34 H 3.497002 5.416933 1.961618 8.143546 4.744207 35 H 5.063487 5.866852 3.314896 10.914437 6.006013 36 H 7.350835 8.954504 3.340548 7.705670 8.581790 37 H 7.624302 9.511539 4.075871 5.620151 8.857459 38 H 8.840930 10.899198 5.825714 3.483119 10.017891 39 H 7.088704 9.347358 4.861809 3.484107 8.220974 40 H 5.505114 7.690771 2.492029 5.632028 6.768377 41 H 3.954664 4.918596 4.919575 10.749654 4.542476 42 H 6.462267 5.754300 8.247162 14.916729 6.339114 43 H 6.035818 5.192042 7.413522 14.629947 6.057737 44 H 3.283721 3.899769 3.763652 10.633838 4.107066 45 H 2.618286 4.195339 2.695612 8.930941 3.814377 46 H 5.622656 7.074598 2.924673 9.531982 6.711085 47 H 6.652011 7.841444 3.442850 10.486292 7.718280 48 H 5.880061 6.795566 4.132838 11.228191 6.761232 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439169 1.547847 0.000000 14 C 4.696059 2.528905 1.560222 0.000000 15 C 5.866773 3.896900 2.549975 1.529058 0.000000 16 C 5.365715 2.892101 2.503824 1.499645 2.477762 17 C 7.054256 4.644508 4.772267 3.903892 4.682954 18 C 6.703038 4.263513 4.238446 3.656526 4.326038 19 C 10.730344 8.836003 8.881281 8.881462 9.192136 20 C 7.544387 5.242680 5.249884 4.912730 5.438211 21 C 8.531244 6.309912 6.508890 6.131037 6.725172 22 C 9.485347 7.381086 7.567880 7.321317 7.829446 23 C 9.563946 7.548648 7.585123 7.508342 7.869330 24 C 8.698347 6.686848 6.541515 6.558263 6.809034 25 C 7.652558 5.486678 5.287321 5.200096 5.508837 26 C 3.289520 2.527678 1.516853 2.516186 3.004279 27 C 4.022419 3.635817 2.525820 3.555064 3.568026 28 C 4.602954 4.770994 3.793498 4.696200 4.572141 29 C 4.614753 5.106148 4.334252 5.072556 5.081153 30 C 3.982061 4.384028 3.832055 4.406773 4.702419 31 C 3.266273 3.081947 2.546909 3.134034 3.707946 32 H 3.123128 4.454047 5.119054 6.635892 7.563712 33 H 1.077244 2.824390 3.702195 4.709053 5.898032 34 H 4.704339 2.636348 1.919525 2.479706 3.009580 35 H 4.634528 2.753616 2.157486 1.089612 2.153875 36 H 7.918907 5.584722 5.822015 4.936899 5.688625 37 H 8.707437 6.489356 6.815452 6.306802 7.009187 38 H 10.311639 8.253840 8.534829 8.253660 8.805337 39 H 9.001769 7.131127 6.870160 7.025389 7.144814 40 H 7.110100 4.980006 4.552560 4.566418 4.737517 41 H 4.530864 3.894654 2.722372 3.780400 3.654376 42 H 5.438137 6.153151 5.413603 6.115846 6.037410 43 H 4.437516 5.042201 4.676268 5.095359 5.453645 44 H 2.639333 1.086296 2.183238 2.663894 4.134570 45 H 3.272494 1.087351 2.157228 2.846416 4.213056 46 H 6.183512 4.174980 2.772045 2.157853 1.088361 47 H 6.752566 4.686186 3.498521 2.163478 1.088354 48 H 5.818323 4.236233 2.805392 2.165446 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715940 6.598200 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714137 3.015061 2.496367 3.708436 1.398893 22 C 5.964672 4.392389 3.763910 2.446757 2.417182 23 C 6.305756 5.195479 4.257333 1.427018 2.791368 24 C 5.521170 4.938339 3.753447 2.446555 2.417679 25 C 4.140534 3.761287 2.479084 3.709156 1.398278 26 C 3.835225 6.192018 5.722831 10.258403 6.734905 27 C 4.828151 7.187979 6.530396 10.534602 7.363239 28 C 6.071599 8.466957 7.874996 11.877496 8.739436 29 C 6.522905 8.911627 8.507899 12.899063 9.517994 30 C 5.829130 8.135025 7.910538 12.682442 9.047151 31 C 4.500064 6.781972 6.560210 11.426547 7.714734 32 H 7.059085 8.501071 7.732393 10.104219 8.038268 33 H 5.474205 7.182833 7.017728 11.440507 8.010854 34 H 2.470609 4.214456 3.203809 7.088413 3.803003 35 H 2.117625 4.259868 4.326762 9.774130 5.691203 36 H 3.478433 1.076107 2.207416 6.598728 2.934284 37 H 4.825377 2.718520 2.721964 4.570572 2.155799 38 H 6.851485 5.050290 4.634634 2.667511 3.396655 39 H 6.157527 5.876036 4.619403 2.667716 3.397221 40 H 3.756287 4.032605 2.677012 4.580307 2.144386 41 H 4.848021 7.102756 6.268859 9.801715 6.920726 42 H 7.580100 9.971388 9.579909 13.921391 10.586452 43 H 6.474546 8.684551 8.601583 13.555190 9.809008 44 H 3.044650 4.662584 4.599626 9.535491 5.744047 45 H 2.631691 3.929791 3.455142 7.854378 4.314490 46 H 2.745164 4.782453 4.140540 8.473168 5.014459 47 H 2.699101 4.526515 4.395808 9.382182 5.560862 48 H 3.427872 5.713624 5.374999 10.150591 6.475087 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421629 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015570 9.053939 8.999724 7.885242 6.674626 27 C 8.706758 9.619127 9.369615 8.139324 7.047015 28 C 10.083743 11.000614 10.733174 9.484542 8.413111 29 C 10.820439 11.834066 11.694416 10.505344 9.356618 30 C 10.279612 11.387093 11.407790 10.316689 9.085829 31 C 8.923613 10.050478 10.126585 9.085121 7.826123 32 H 8.965366 9.529032 9.243457 8.345543 7.704758 33 H 8.978258 10.028599 10.214817 9.380479 8.252725 34 H 5.149425 6.027780 5.844305 4.703564 3.518117 35 H 6.802450 8.064191 8.377853 7.511512 6.139678 36 H 2.909867 4.235156 5.267308 5.289009 4.294268 37 H 1.080595 2.125993 3.378670 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399719 3.862673 39 H 3.863039 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286581 9.087286 8.705637 7.418927 6.424045 42 H 11.895003 12.899970 12.734558 11.526078 10.397063 43 H 10.990445 12.148139 12.253608 11.212472 9.951777 44 H 6.707928 7.877689 8.206704 7.445615 6.197782 45 H 5.310372 6.355925 6.568144 5.796747 4.630968 46 H 6.362814 7.338533 7.212672 6.061732 4.842025 47 H 6.749254 7.894684 8.044703 7.085049 5.784474 48 H 7.780741 8.868367 8.852784 7.736746 6.467200 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390002 2.373276 2.711019 2.385951 1.380404 32 H 5.139016 5.138048 5.713468 6.260347 6.255891 33 H 3.393464 4.306855 4.736439 4.447887 3.557574 34 H 3.181755 3.591553 4.973209 5.854979 5.614919 35 H 2.709641 3.938198 4.876653 4.949765 4.038841 36 H 7.235003 8.256658 9.528901 9.938489 9.113455 37 H 8.326215 9.154289 10.513638 11.135713 10.472685 38 H 10.034544 10.646560 12.028954 12.830342 12.335229 39 H 8.101291 8.173119 9.470029 10.584974 10.536361 40 H 5.845854 6.097960 7.446168 8.444957 8.270380 41 H 2.141694 1.078126 2.141738 3.396441 3.861580 42 H 3.896814 3.396515 2.140641 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898799 4.197546 5.176108 5.236883 4.263342 45 H 3.443766 4.433338 5.668862 6.124763 5.451777 46 H 3.360043 3.611773 4.716671 5.485282 5.324358 47 H 3.995972 4.611113 5.522660 5.913015 5.448153 48 H 2.664147 3.038906 3.795325 4.214934 3.949904 31 32 33 34 35 31 C 0.000000 32 H 5.718140 0.000000 33 H 2.931727 4.152732 0.000000 34 H 4.416220 5.387798 5.245917 0.000000 35 H 2.804193 7.004717 4.399330 3.488920 0.000000 36 H 7.763601 9.348463 8.016966 5.250822 5.199751 37 H 9.098604 9.414095 9.050795 5.696956 6.828780 38 H 10.984069 10.350271 10.832974 7.057776 8.936617 39 H 9.377543 8.349918 9.752969 4.964084 8.038098 40 H 7.067428 7.169645 7.724788 2.691290 5.585027 41 H 3.358316 5.064813 5.006096 3.154311 4.414027 42 H 3.376734 6.943987 5.221649 6.904317 5.947108 43 H 2.129375 6.934653 3.784795 6.532454 4.530394 44 H 2.971873 5.153341 2.541454 3.533677 2.451238 45 H 4.131009 4.682115 3.705324 2.395313 3.255533 46 H 4.353271 7.438463 6.391726 2.553104 3.054028 47 H 4.500957 8.579763 6.691613 3.837543 2.508617 48 H 3.199581 7.595483 5.774718 3.652757 2.478190 36 37 38 39 40 36 H 0.000000 37 H 2.263693 0.000000 38 H 4.686246 2.449369 0.000000 39 H 6.303978 4.943485 4.291451 0.000000 40 H 4.768686 4.285772 4.942300 2.466036 0.000000 41 H 8.176010 8.844891 10.138418 7.348746 5.422995 42 H 10.993691 12.213719 13.901019 11.566998 9.466479 43 H 9.610218 11.098949 13.062594 11.485902 9.182575 44 H 5.522616 6.719346 8.685099 7.983257 5.777318 45 H 4.826434 5.502926 7.206485 6.318600 4.272349 46 H 5.800068 6.802257 8.358612 6.287303 3.970782 47 H 5.429682 6.936708 8.818383 7.499643 5.132950 48 H 6.718209 8.072453 9.857072 7.990527 5.625105 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657503 6.246349 4.715466 0.000000 45 H 4.478289 7.181646 6.118511 1.767101 0.000000 46 H 3.371589 6.436954 6.187936 4.651610 4.331817 47 H 4.720294 6.816464 6.074751 4.766779 4.906353 48 H 3.315857 5.104036 4.705318 4.427656 4.776920 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389122 0.0704132 0.0657428 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6405470545 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6006952139 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= -0.000002 -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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1665. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3188 385. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1665. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3194 491. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000097 0.000005674 0.000002209 2 9 0.000002809 0.000004333 0.000002043 3 9 -0.000002795 -0.000002354 -0.000001204 4 8 -0.000001031 -0.000001346 -0.000000525 5 7 0.000004681 -0.000001261 0.000000152 6 7 0.000004711 -0.000003751 -0.000000849 7 7 0.000007281 -0.000003138 -0.000000296 8 7 -0.000001432 0.000001279 0.000000270 9 7 -0.000003680 -0.000007413 -0.000003374 10 6 0.000006137 -0.000004696 -0.000000963 11 6 0.000006409 -0.000000852 0.000000272 12 6 0.000003105 0.000000560 0.000000591 13 6 0.000000282 0.000000864 0.000000420 14 6 -0.000001071 0.000003176 0.000001117 15 6 -0.000004038 0.000003357 0.000000820 16 6 -0.000000948 0.000003044 0.000001177 17 6 -0.000000263 0.000004062 0.000001546 18 6 -0.000001142 0.000001649 0.000000413 19 6 -0.000003122 -0.000005926 -0.000002539 20 6 -0.000001610 -0.000000235 -0.000000286 21 6 -0.000000874 -0.000000050 -0.000000103 22 6 -0.000001417 -0.000001819 -0.000000913 23 6 -0.000002664 -0.000003971 -0.000001872 24 6 -0.000003524 -0.000004177 -0.000002133 25 6 -0.000002809 -0.000002399 -0.000001259 26 6 0.000000231 0.000000792 0.000000357 27 6 -0.000001174 -0.000000895 -0.000000531 28 6 -0.000001331 -0.000000728 -0.000000524 29 6 -0.000000014 0.000001008 0.000000394 30 6 0.000001369 0.000002747 0.000001179 31 6 0.000001403 0.000002661 0.000001100 32 1 0.000006556 -0.000006653 -0.000001735 33 1 0.000006825 0.000000902 0.000001177 34 1 -0.000001337 -0.000001103 -0.000000710 35 1 -0.000000132 0.000004747 0.000001804 36 1 0.000000127 0.000004805 0.000001895 37 1 0.000000149 0.000001582 0.000000616 38 1 -0.000000789 -0.000001707 -0.000000733 39 1 -0.000004416 -0.000005837 -0.000002784 40 1 -0.000003517 -0.000002535 -0.000001377 41 1 -0.000002289 -0.000002209 -0.000001127 42 1 -0.000000165 0.000001055 0.000000409 43 1 0.000002404 0.000004149 0.000001904 44 1 0.000004046 0.000002319 0.000001417 45 1 0.000003152 0.000000022 0.000000382 46 1 -0.000005034 0.000001774 0.000000054 47 1 -0.000004961 0.000005027 0.000001323 48 1 -0.000004193 0.000003468 0.000000797 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007413 RMS 0.000002782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000180 RMS 0.000000044 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= 3.05D-11 DEPred=-2.64D-11 R=-1.15D+00 Trust test=-1.15D+00 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00211 0.00232 0.00283 0.00351 0.00693 Eigenvalues --- 0.00843 0.01138 0.01358 0.01687 0.01766 Eigenvalues --- 0.01825 0.01893 0.01960 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02237 0.02241 Eigenvalues --- 0.02253 0.02257 0.02273 0.02282 0.02291 Eigenvalues --- 0.02303 0.02312 0.02318 0.02330 0.02543 Eigenvalues --- 0.02597 0.02668 0.03183 0.03837 0.04735 Eigenvalues --- 0.04838 0.04978 0.05388 0.05453 0.05590 Eigenvalues --- 0.05697 0.05944 0.05982 0.06540 0.06967 Eigenvalues --- 0.07561 0.08290 0.08472 0.09606 0.12748 Eigenvalues --- 0.14769 0.15543 0.15835 0.15901 0.15990 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16009 Eigenvalues --- 0.16027 0.16081 0.16176 0.16486 0.17147 Eigenvalues --- 0.19216 0.19495 0.20983 0.22050 0.22274 Eigenvalues --- 0.22834 0.22903 0.23135 0.23650 0.24059 Eigenvalues --- 0.24303 0.24684 0.24955 0.25005 0.25080 Eigenvalues --- 0.25296 0.25663 0.25840 0.26537 0.26625 Eigenvalues --- 0.29498 0.30025 0.30561 0.31271 0.32541 Eigenvalues --- 0.33702 0.34166 0.34846 0.34943 0.34993 Eigenvalues --- 0.35053 0.35121 0.35363 0.35848 0.35951 Eigenvalues --- 0.35989 0.36005 0.36045 0.36063 0.36181 Eigenvalues --- 0.36412 0.36495 0.36636 0.37310 0.38538 Eigenvalues --- 0.39242 0.40381 0.41477 0.42396 0.42930 Eigenvalues --- 0.43254 0.43866 0.46113 0.46223 0.46913 Eigenvalues --- 0.47046 0.47336 0.47637 0.48030 0.48337 Eigenvalues --- 0.48841 0.49489 0.50696 0.52192 0.52822 Eigenvalues --- 0.53516 0.53782 0.54588 0.55823 0.60208 Eigenvalues --- 0.63651 0.67533 1.29052 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-4.51877498D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.10556360D-03 Quartic linear search produced a step of -0.78415. Iteration 1 RMS(Cart)= 0.00004052 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 0.00000 -0.00000 -0.00000 -0.00000 3.27146 R2 3.23498 0.00000 0.00000 -0.00000 0.00000 3.23498 R3 2.56207 0.00000 0.00000 -0.00000 0.00000 2.56207 R4 2.53989 -0.00000 -0.00000 0.00000 -0.00000 2.53989 R5 2.65512 -0.00000 -0.00000 0.00000 -0.00000 2.65512 R6 1.83791 -0.00000 -0.00000 0.00000 0.00000 1.83792 R7 2.54863 0.00000 0.00000 0.00000 0.00000 2.54863 R8 2.53712 0.00000 0.00000 -0.00000 0.00000 2.53712 R9 2.72579 -0.00000 -0.00000 -0.00000 -0.00000 2.72579 R10 2.49241 -0.00000 -0.00000 0.00000 -0.00000 2.49241 R11 2.56234 0.00000 0.00000 -0.00000 0.00000 2.56234 R12 2.49187 -0.00000 -0.00000 0.00000 -0.00000 2.49187 R13 2.45953 -0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60092 -0.00000 -0.00000 0.00000 -0.00000 2.60092 R15 2.19096 -0.00000 -0.00000 0.00000 -0.00000 2.19096 R16 2.03606 0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03570 0.00000 0.00000 -0.00000 0.00000 2.03570 R18 2.92501 -0.00000 -0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05480 -0.00000 0.00000 -0.00000 0.00000 2.05480 R21 2.94839 0.00000 0.00000 -0.00000 0.00000 2.94839 R22 2.86644 0.00000 0.00000 -0.00000 0.00000 2.86644 R23 2.88950 0.00000 -0.00000 0.00000 -0.00000 2.88950 R24 2.83392 0.00000 -0.00000 -0.00000 -0.00000 2.83392 R25 2.05907 0.00000 0.00000 -0.00000 0.00000 2.05907 R26 2.05670 -0.00000 -0.00000 0.00000 0.00000 2.05670 R27 2.05669 -0.00000 -0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 0.00000 -0.00000 0.00000 2.05700 R29 2.58397 0.00000 0.00000 -0.00000 -0.00000 2.58397 R30 2.03355 0.00000 0.00000 -0.00000 0.00000 2.03355 R31 2.77040 0.00000 -0.00000 -0.00000 -0.00000 2.77040 R32 2.69667 0.00000 0.00000 -0.00000 0.00000 2.69667 R33 2.64352 0.00000 -0.00000 0.00000 -0.00000 2.64352 R34 2.64236 0.00000 0.00000 0.00000 0.00000 2.64236 R35 2.60987 -0.00000 0.00000 -0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 -0.00000 0.00000 2.04203 R37 2.64321 0.00000 0.00000 -0.00000 0.00000 2.64321 R38 2.04119 0.00000 0.00000 -0.00000 0.00000 2.04119 R39 2.64087 0.00000 0.00000 -0.00000 0.00000 2.64087 R40 2.61221 -0.00000 -0.00000 0.00000 -0.00000 2.61221 R41 2.04143 0.00000 0.00000 -0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62874 0.00000 0.00000 -0.00000 0.00000 2.62874 R44 2.62672 0.00000 0.00000 -0.00000 0.00000 2.62672 R45 2.61242 0.00000 -0.00000 0.00000 0.00000 2.61242 R46 2.03736 -0.00000 -0.00000 0.00000 -0.00000 2.03736 R47 2.61186 -0.00000 -0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 0.00000 -0.00000 0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 -0.00000 0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 -0.00000 0.00000 0.00000 2.04058 A1 1.56208 -0.00000 -0.00000 0.00000 0.00000 1.56208 A2 1.85433 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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 0.000041 0.000004 NO Predicted change in Energy=-2.479644D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902560 8.103164 6.706897 2 9 0 -1.698142 11.030768 3.033311 3 9 0 2.321055 9.169920 -0.074333 4 8 0 1.177346 8.315351 4.492191 5 7 0 1.079665 11.286622 4.980822 6 7 0 2.365383 11.070323 5.325893 7 7 0 2.158762 13.024919 4.211952 8 7 0 -0.480472 7.326286 6.511768 9 7 0 3.576953 4.014945 12.028665 10 6 0 2.968339 12.140030 4.844497 11 6 0 0.977432 12.448237 4.315439 12 6 0 0.046905 10.313786 5.240812 13 6 0 0.063489 9.133612 4.239442 14 6 0 -1.258089 8.319202 4.395838 15 6 0 -1.262394 7.089514 3.487066 16 6 0 -1.427846 7.895336 5.824283 17 6 0 -2.170509 7.374874 8.072264 18 6 0 -0.877182 7.027858 7.795471 19 6 0 2.820677 4.525119 11.313125 20 6 0 0.069114 6.385340 8.712503 21 6 0 -0.209284 6.270929 10.078631 22 6 0 0.686432 5.660007 10.934119 23 6 0 1.889786 5.153200 10.432595 24 6 0 2.181275 5.264691 9.070397 25 6 0 1.275636 5.875354 8.223215 26 6 0 0.192687 9.629690 2.811837 27 6 0 1.221294 9.171735 1.994937 28 6 0 1.317610 9.628086 0.693557 29 6 0 0.423883 10.533468 0.153337 30 6 0 -0.604503 11.000352 0.960156 31 6 0 -0.698088 10.542384 2.259010 32 1 0 4.029004 12.289403 4.960890 33 1 0 0.037751 12.824079 3.946392 34 1 0 0.992101 7.854250 5.328245 35 1 0 -2.085126 8.974985 4.125260 36 1 0 -2.727343 7.232234 8.981988 37 1 0 -1.127417 6.672872 10.482561 38 1 0 0.464621 5.578231 11.988082 39 1 0 3.110524 4.872026 8.683990 40 1 0 1.494776 5.956447 7.169153 41 1 0 1.937713 8.464933 2.381630 42 1 0 0.534347 10.864927 -0.868193 43 1 0 -1.329104 11.713527 0.596338 44 1 0 -0.907566 10.831508 5.209355 45 1 0 0.199082 9.920997 6.243255 46 1 0 -0.411923 6.452174 3.721642 47 1 0 -2.177883 6.517980 3.627583 48 1 0 -1.197570 7.387337 2.442092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849404 0.000000 3 F 8.626077 5.410560 0.000000 4 O 4.647104 4.215477 4.784506 0.000000 5 N 5.382552 3.402128 5.619259 3.012765 0.000000 6 N 6.201808 4.665804 5.725028 3.113898 1.348677 7 N 7.487684 4.499060 5.767114 4.818894 2.185701 8 N 2.551103 5.225473 7.390823 2.793797 4.523503 9 N 9.328389 12.568404 13.214901 9.002780 10.430044 10 C 7.364257 5.127076 5.782337 4.237918 2.077012 11 C 6.297068 3.288125 5.641169 4.141491 1.342585 12 C 3.966812 2.903844 5.893298 2.414968 1.442428 13 C 3.993446 2.856099 4.868940 1.405029 2.493534 14 C 2.844636 3.066385 5.789337 2.437343 3.822681 15 C 3.752991 3.991146 5.463768 2.909516 5.033117 16 C 1.731179 4.206366 7.104400 2.955995 4.301147 17 C 1.711879 6.243375 9.474354 4.990947 5.951674 18 C 2.538391 6.274984 8.760763 4.097607 5.467044 19 C 8.171609 11.458557 12.308453 7.974431 9.425875 20 C 3.975452 7.546947 9.488604 4.771180 6.242534 21 C 4.688220 8.631877 10.857691 6.108250 7.266789 22 C 6.059644 9.846524 11.669512 6.985005 8.200925 23 C 6.749051 10.107840 11.256801 6.767213 8.246029 24 C 6.283983 9.205646 9.944669 5.592350 7.362189 25 C 4.971889 7.896629 8.988681 4.459125 6.311366 26 C 5.204069 2.363748 3.615427 2.349602 2.869957 27 C 6.352211 3.613493 2.343365 2.640378 3.661737 28 C 7.503032 4.066538 1.344051 4.021512 4.603042 29 C 7.740850 3.611724 2.347415 4.930862 4.929696 30 C 6.833725 2.344130 3.602713 4.781159 4.368539 31 C 5.531111 1.355791 4.055043 3.669335 3.335050 32 H 8.283702 6.172514 6.164555 4.913728 3.115215 33 H 6.209095 2.657632 5.893436 4.682435 2.125889 34 H 4.138965 4.753357 5.717076 0.972583 3.451022 35 H 2.844841 2.359736 6.090075 3.348653 4.011429 36 H 2.442388 7.132662 10.547886 6.047976 6.851328 37 H 4.410499 8.649179 11.383111 6.625270 7.511793 38 H 6.753081 10.704934 12.721966 8.011753 9.059012 39 H 7.106780 9.642797 9.787920 5.758893 7.680162 40 H 4.915144 7.283450 7.967260 3.582083 5.776839 41 H 6.501312 4.497515 2.583741 2.248332 3.931154 42 H 8.764797 4.498138 2.587584 5.970553 5.889497 43 H 7.269761 2.557575 4.499266 5.745220 5.020769 44 H 3.696822 2.323765 6.411102 3.345478 2.051449 45 H 3.624867 3.890346 6.706624 2.569304 2.057692 46 H 4.223836 4.805380 5.409689 2.567285 5.213661 47 H 3.538381 4.576960 6.401360 3.903287 5.931511 48 H 4.648437 3.724876 4.678752 3.271749 5.180287 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850051 6.687984 0.000000 9 N 9.806804 12.012156 7.606828 0.000000 10 C 1.318929 1.355934 6.151928 10.862766 0.000000 11 C 2.201379 1.318640 5.760531 11.720570 2.082932 12 C 2.440272 3.587302 3.289166 9.910176 3.467998 13 C 3.198427 4.419638 2.953944 9.960781 4.224073 14 C 4.643621 5.818287 2.463277 10.008212 5.715131 15 C 5.691123 6.889035 3.133096 10.287428 6.726770 16 C 4.971672 6.463435 1.301527 8.865653 6.189011 17 C 6.463220 8.097383 2.300812 7.744389 7.715760 18 C 5.740607 7.617303 1.376347 6.843749 7.044898 19 C 8.882226 11.095558 6.465072 1.159408 9.992589 20 C 6.220212 8.288884 2.455740 5.377791 7.515547 21 C 7.228527 9.254294 3.729589 4.819511 8.481733 22 C 7.971360 10.079544 4.867786 3.501339 9.180485 23 C 7.830513 10.036569 5.070829 2.586426 9.011433 24 C 6.910902 9.155662 4.228670 3.501590 8.108514 25 C 6.047291 8.245389 2.849240 4.820646 7.316225 26 C 3.621672 4.165735 4.410023 11.310550 4.258844 27 C 4.001105 4.543240 5.167538 11.524639 4.470227 28 C 4.963508 4.962370 6.510220 12.848994 5.124945 29 C 5.550943 5.068480 7.178685 13.908861 5.573354 30 C 5.280604 4.723207 6.658419 13.740174 5.399275 31 C 4.366846 4.258938 5.336346 12.503183 4.762342 32 H 2.094521 2.144691 6.882813 10.891485 1.077437 33 H 3.224369 2.146985 6.088960 12.467956 3.140519 34 H 3.497003 5.416921 1.961618 8.143546 4.744201 35 H 5.063496 5.866862 3.314897 10.914438 6.006024 36 H 7.350769 8.954466 3.340548 7.705669 8.581730 37 H 7.624201 9.511467 4.075866 5.620152 8.857359 38 H 8.840855 10.899150 5.825711 3.483120 10.017815 39 H 7.088789 9.347441 4.861809 3.484106 8.221059 40 H 5.505205 7.690852 2.492031 5.632029 6.768464 41 H 3.954698 4.918579 4.919570 10.749640 4.542493 42 H 6.462320 5.754317 8.247161 14.916724 6.339167 43 H 6.035863 5.192073 7.413526 14.629958 6.057787 44 H 3.283718 3.899773 3.763677 10.633881 4.107066 45 H 2.618275 4.195340 2.695628 8.930981 3.814370 46 H 5.622664 7.074589 2.924650 9.531939 6.711086 47 H 6.652018 7.841443 3.442832 10.486253 7.718285 48 H 5.880079 6.795565 4.132823 11.228156 6.761246 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439158 1.547846 0.000000 14 C 4.696057 2.528905 1.560222 0.000000 15 C 5.866765 3.896899 2.549975 1.529057 0.000000 16 C 5.365713 2.892098 2.503823 1.499645 2.477762 17 C 7.054238 4.644486 4.772257 3.903893 4.682964 18 C 6.703038 4.263513 4.238444 3.656524 4.326031 19 C 10.730376 8.836033 8.881289 8.881457 9.192106 20 C 7.544397 5.242692 5.249886 4.912727 5.438195 21 C 8.531225 6.309899 6.508877 6.131032 6.725166 22 C 9.485339 7.381084 7.567872 7.321312 7.829433 23 C 9.563971 7.548674 7.585129 7.508337 7.869303 24 C 8.698402 6.686899 6.541536 6.558260 6.808996 25 C 7.652609 5.486729 5.287343 5.200094 5.508801 26 C 3.289506 2.527679 1.516853 2.516186 3.004279 27 C 4.022395 3.635818 2.525820 3.555063 3.568024 28 C 4.602934 4.770996 3.793498 4.696199 4.572140 29 C 4.614743 5.106151 4.334252 5.072556 5.081151 30 C 3.982062 4.384030 3.832056 4.406773 4.702419 31 C 3.266273 3.081949 2.546910 3.134034 3.707947 32 H 3.123128 4.454047 5.119063 6.635898 7.563722 33 H 1.077244 2.824390 3.702174 4.709047 5.898016 34 H 4.704328 2.636354 1.919526 2.479702 3.009570 35 H 4.634535 2.753616 2.157487 1.089612 2.153875 36 H 7.918883 5.584694 5.822003 4.936900 5.688639 37 H 8.707389 6.489316 6.815426 6.306796 7.009191 38 H 10.311614 8.253824 8.534814 8.253655 8.805329 39 H 9.001849 7.131199 6.870192 7.025386 7.144766 40 H 7.110180 4.980084 4.552599 4.566416 4.737467 41 H 4.530835 3.894655 2.722372 3.780400 3.654374 42 H 5.438128 6.153154 5.413603 6.115845 6.037408 43 H 4.437524 5.042203 4.676269 5.095359 5.453646 44 H 2.639340 1.086296 2.183238 2.663899 4.134573 45 H 3.272498 1.087351 2.157226 2.846409 4.213049 46 H 6.183500 4.174979 2.772046 2.157853 1.088361 47 H 6.752562 4.686185 3.498521 2.163477 1.088354 48 H 5.818313 4.236232 2.805390 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715939 6.598199 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714135 3.015063 2.496367 3.708436 1.398893 22 C 5.964671 4.392391 3.763910 2.446757 2.417182 23 C 6.305754 5.195478 4.257332 1.427018 2.791367 24 C 5.521169 4.938337 3.753446 2.446555 2.417678 25 C 4.140534 3.761285 2.479084 3.709155 1.398279 26 C 3.835224 6.192010 5.722828 10.258406 6.734905 27 C 4.828149 7.187972 6.530391 10.534595 7.363233 28 C 6.071598 8.466951 7.874991 11.877488 8.739430 29 C 6.522904 8.911622 8.507896 12.899061 9.517991 30 C 5.829129 8.135020 7.910537 12.682448 9.047153 31 C 4.500064 6.781966 6.560211 11.426556 7.714738 32 H 7.059071 8.501012 7.732358 10.104210 8.038239 33 H 5.474209 7.182832 7.017741 11.440550 8.010878 34 H 2.470605 4.214445 3.203802 7.088413 3.802999 35 H 2.117625 4.259870 4.326764 9.774130 5.691205 36 H 3.478433 1.076107 2.207416 6.598727 2.934284 37 H 4.825374 2.718525 2.721963 4.570572 2.155799 38 H 6.851483 5.050293 4.634634 2.667511 3.396655 39 H 6.157526 5.876033 4.619402 2.667716 3.397221 40 H 3.756286 4.032600 2.677010 4.580308 2.144386 41 H 4.848019 7.102748 6.268851 9.801702 6.920716 42 H 7.580099 9.971384 9.579906 13.921386 10.586448 43 H 6.474545 8.684546 8.601584 13.555199 9.809012 44 H 3.044656 4.662573 4.599638 9.535531 5.744071 45 H 2.631679 3.929755 3.455137 7.854416 4.314504 46 H 2.745162 4.782459 4.140527 8.473127 5.014435 47 H 2.699103 4.526535 4.395804 9.382146 5.560845 48 H 3.427872 5.713634 5.374993 10.150559 6.475071 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782773 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015557 9.053929 8.999726 7.885257 6.674641 27 C 8.706740 9.619110 9.369609 8.139329 7.047022 28 C 10.083725 11.000597 10.733166 9.484544 8.413115 29 C 10.820426 11.834054 11.694413 10.505351 9.356626 30 C 10.279603 11.387086 11.407794 10.316704 9.085844 31 C 8.923605 10.050473 10.126592 9.085140 7.826142 32 H 8.965288 9.528963 9.243441 8.345581 7.704793 33 H 8.978261 10.028611 10.214855 9.380537 8.252779 34 H 5.149407 6.027765 5.844304 4.703578 3.518135 35 H 6.802450 8.064191 8.377854 7.511514 6.139680 36 H 2.909872 4.235159 5.267307 5.289005 4.294263 37 H 1.080595 2.125994 3.378671 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399719 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286559 9.087264 8.705624 7.418926 6.424047 42 H 11.894989 12.899957 12.734553 11.526083 10.397070 43 H 10.990439 12.148136 12.253616 11.212490 9.951793 44 H 6.707930 7.877701 8.206740 7.445672 6.197837 45 H 5.310355 6.355922 6.568176 5.796810 4.631030 46 H 6.362800 7.338511 7.212634 6.061681 4.841977 47 H 6.749255 7.894675 8.044672 7.085000 5.784427 48 H 7.780733 8.868352 8.852755 7.736708 6.467165 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390002 2.373276 2.711019 2.385951 1.380404 32 H 5.139049 5.138090 5.713527 6.260413 6.255950 33 H 3.393426 4.306805 4.736385 4.447838 3.557538 34 H 3.181755 3.591551 4.973207 5.854977 5.614918 35 H 2.709641 3.938197 4.876653 4.949765 4.038842 36 H 7.234994 8.256650 9.528895 9.938484 9.113449 37 H 8.326191 9.154262 10.513612 11.135691 10.472665 38 H 10.034527 10.646537 12.028932 12.830324 12.335216 39 H 8.101316 8.173133 9.470040 10.584990 10.536385 40 H 5.845884 6.097981 7.446184 8.444976 8.270405 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140641 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898796 4.197543 5.176105 5.236879 4.263338 45 H 3.443767 4.433341 5.668867 6.124766 5.451779 46 H 3.360046 3.611775 4.716672 5.485283 5.324360 47 H 3.995971 4.611111 5.522657 5.913012 5.448150 48 H 2.664146 3.038902 3.795321 4.214932 3.949904 31 32 33 34 35 31 C 0.000000 32 H 5.718184 0.000000 33 H 2.931697 4.152732 0.000000 34 H 4.416221 5.387793 5.245904 0.000000 35 H 2.804194 7.004730 4.399333 3.488918 0.000000 36 H 7.763594 9.348390 8.016963 5.250810 5.199753 37 H 9.098584 9.413976 9.050772 5.696928 6.828778 38 H 10.984058 10.350172 10.832973 7.057756 8.936616 39 H 9.377571 8.350004 9.753047 4.964111 8.038101 40 H 7.067458 7.169732 7.724861 2.691334 5.585030 41 H 3.358316 5.064844 5.006045 3.154307 4.414027 42 H 3.376734 6.944060 5.221601 6.904315 5.947108 43 H 2.129375 6.934715 3.784770 6.532454 4.530394 44 H 2.971869 5.153340 2.541465 3.533686 2.451242 45 H 4.131010 4.682106 3.705333 2.395322 3.255526 46 H 4.353274 7.438468 6.391705 2.553092 3.054028 47 H 4.500956 8.579771 6.691603 3.837534 2.508616 48 H 3.199581 7.595503 5.774695 3.652746 2.478192 36 37 38 39 40 36 H 0.000000 37 H 2.263707 0.000000 38 H 4.686252 2.449370 0.000000 39 H 6.303973 4.943486 4.291451 0.000000 40 H 4.768678 4.285771 4.942301 2.466038 0.000000 41 H 8.176002 8.844862 10.138390 7.348755 5.423013 42 H 10.993687 12.213697 13.901001 11.567012 9.466495 43 H 9.610212 11.098932 13.062585 11.485928 9.182601 44 H 5.522600 6.719322 8.685099 7.983330 5.777393 45 H 4.826392 5.502874 7.206466 6.318686 4.272442 46 H 5.800078 6.802255 8.358596 6.287241 3.970716 47 H 5.429708 6.936729 8.818384 7.499578 5.132881 48 H 6.718222 8.072455 9.857062 7.990479 5.625059 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517424 0.000000 44 H 4.657501 6.246345 4.715462 0.000000 45 H 4.478293 7.181650 6.118512 1.767102 0.000000 46 H 3.371590 6.436956 6.187938 4.651614 4.331811 47 H 4.720292 6.816460 6.074749 4.766784 4.906345 48 H 3.315851 5.104033 4.705319 4.427659 4.776914 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389120 0.0704131 0.0657429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6404327787 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6005809417 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.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= -0.000011 0.000017 -0.000019 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1665. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2222 1319. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1665. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2349 1636. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000004 0.000005606 0.000002171 2 9 0.000002814 0.000004304 0.000002050 3 9 -0.000002802 -0.000002357 -0.000001178 4 8 -0.000001046 -0.000001357 -0.000000651 5 7 0.000004871 -0.000001299 0.000000119 6 7 0.000004752 -0.000003735 -0.000000922 7 7 0.000007352 -0.000003091 -0.000000266 8 7 -0.000001445 0.000001279 0.000000388 9 7 -0.000003640 -0.000007422 -0.000003310 10 6 0.000006065 -0.000004775 -0.000001002 11 6 0.000006342 -0.000000691 0.000000403 12 6 0.000003060 0.000000522 0.000000613 13 6 0.000000333 0.000000654 0.000000483 14 6 -0.000001142 0.000003147 0.000001061 15 6 -0.000004041 0.000003333 0.000000793 16 6 -0.000000807 0.000003106 0.000001216 17 6 -0.000000230 0.000004031 0.000001539 18 6 -0.000001066 0.000001700 0.000000326 19 6 -0.000003204 -0.000005870 -0.000002662 20 6 -0.000001609 -0.000000240 -0.000000322 21 6 -0.000000923 -0.000000082 -0.000000134 22 6 -0.000001363 -0.000001887 -0.000000883 23 6 -0.000002633 -0.000003991 -0.000001872 24 6 -0.000003448 -0.000004188 -0.000002029 25 6 -0.000002871 -0.000002300 -0.000001246 26 6 0.000000225 0.000000807 0.000000452 27 6 -0.000001094 -0.000000898 -0.000000661 28 6 -0.000001350 -0.000000702 -0.000000497 29 6 -0.000000028 0.000000984 0.000000448 30 6 0.000001454 0.000002742 0.000001056 31 6 0.000001297 0.000002773 0.000001127 32 1 0.000006537 -0.000006664 -0.000001757 33 1 0.000006768 0.000000895 0.000001173 34 1 -0.000001328 -0.000001131 -0.000000608 35 1 -0.000000125 0.000004813 0.000001799 36 1 0.000000102 0.000004827 0.000001877 37 1 0.000000133 0.000001527 0.000000609 38 1 -0.000000809 -0.000001727 -0.000000747 39 1 -0.000004423 -0.000005800 -0.000002781 40 1 -0.000003505 -0.000002510 -0.000001377 41 1 -0.000002288 -0.000002245 -0.000001128 42 1 -0.000000182 0.000001059 0.000000429 43 1 0.000002421 0.000004143 0.000001916 44 1 0.000003994 0.000002327 0.000001370 45 1 0.000003110 0.000000082 0.000000432 46 1 -0.000005031 0.000001775 0.000000056 47 1 -0.000004974 0.000005023 0.000001327 48 1 -0.000004220 0.000003503 0.000000798 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007422 RMS 0.000002781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000255 RMS 0.000000046 Search for a local minimum. Step number 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= 3.18D-12 DEPred=-2.48D-11 R=-1.28D-01 Trust test=-1.28D-01 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00149 0.00234 0.00315 0.00365 0.00692 Eigenvalues --- 0.00846 0.01145 0.01363 0.01687 0.01769 Eigenvalues --- 0.01828 0.01898 0.01962 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02229 0.02238 0.02241 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02292 Eigenvalues --- 0.02303 0.02312 0.02318 0.02331 0.02559 Eigenvalues --- 0.02599 0.02676 0.03183 0.03863 0.04739 Eigenvalues --- 0.04840 0.04979 0.05388 0.05461 0.05592 Eigenvalues --- 0.05697 0.05973 0.05995 0.06554 0.07032 Eigenvalues --- 0.07575 0.08320 0.08491 0.09618 0.12764 Eigenvalues --- 0.14830 0.15571 0.15858 0.15901 0.15992 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16011 Eigenvalues --- 0.16028 0.16083 0.16176 0.16512 0.17146 Eigenvalues --- 0.19227 0.19505 0.21011 0.22050 0.22267 Eigenvalues --- 0.22856 0.22900 0.23153 0.23649 0.24052 Eigenvalues --- 0.24328 0.24681 0.24949 0.25005 0.25072 Eigenvalues --- 0.25298 0.25651 0.25855 0.26553 0.26668 Eigenvalues --- 0.29558 0.30025 0.30595 0.31318 0.32580 Eigenvalues --- 0.33703 0.34138 0.34856 0.34949 0.34999 Eigenvalues --- 0.35057 0.35124 0.35368 0.35850 0.35951 Eigenvalues --- 0.35989 0.36004 0.36047 0.36065 0.36184 Eigenvalues --- 0.36412 0.36496 0.36639 0.37306 0.38523 Eigenvalues --- 0.39255 0.40402 0.41491 0.42393 0.42932 Eigenvalues --- 0.43275 0.43944 0.46114 0.46219 0.46945 Eigenvalues --- 0.47112 0.47340 0.47639 0.48035 0.48330 Eigenvalues --- 0.48842 0.49521 0.50750 0.52228 0.52897 Eigenvalues --- 0.53583 0.53776 0.54589 0.55815 0.60200 Eigenvalues --- 0.63658 0.67481 1.29073 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-4.11461933D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46283 0.53717 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001955 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 0.00000 0.00000 0.00000 0.00000 3.27146 R2 3.23498 -0.00000 -0.00000 0.00000 -0.00000 3.23498 R3 2.56207 0.00000 -0.00000 0.00000 0.00000 2.56207 R4 2.53989 -0.00000 0.00000 -0.00000 -0.00000 2.53989 R5 2.65512 0.00000 0.00000 -0.00000 -0.00000 2.65512 R6 1.83792 -0.00000 -0.00000 -0.00000 -0.00000 1.83791 R7 2.54863 0.00000 -0.00000 0.00000 0.00000 2.54863 R8 2.53712 0.00000 -0.00000 0.00000 0.00000 2.53712 R9 2.72579 0.00000 0.00000 0.00000 0.00000 2.72579 R10 2.49241 -0.00000 0.00000 -0.00000 -0.00000 2.49241 R11 2.56234 0.00000 -0.00000 0.00000 -0.00000 2.56234 R12 2.49187 -0.00000 0.00000 -0.00000 0.00000 2.49187 R13 2.45953 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-0.00000 -0.00000 0.00095 D98 -3.13370 -0.00000 -0.00000 0.00000 0.00000 -3.13370 D99 3.14001 0.00000 0.00000 -0.00000 -0.00000 3.14001 D100 0.00536 -0.00000 0.00000 0.00000 0.00000 0.00536 D101 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D102 -0.00917 0.00000 0.00000 -0.00000 0.00000 -0.00917 D103 -0.00150 -0.00000 -0.00000 -0.00000 -0.00000 -0.00150 D104 3.13876 0.00000 -0.00000 -0.00000 -0.00000 3.13875 D105 0.02865 0.00000 -0.00000 -0.00000 -0.00000 0.02865 D106 -3.13394 -0.00000 -0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11940 -0.00000 -0.00000 0.00000 -0.00000 -3.11940 D108 0.00120 -0.00000 0.00000 0.00000 0.00000 0.00120 D109 3.14133 0.00000 -0.00000 -0.00000 -0.00000 3.14133 D110 -0.00129 0.00000 -0.00000 0.00000 0.00000 -0.00129 D111 0.00109 -0.00000 -0.00000 0.00000 0.00000 0.00109 D112 -3.14153 -0.00000 -0.00000 0.00000 0.00000 -3.14153 D113 -3.13827 -0.00000 0.00000 0.00000 0.00000 -3.13827 D114 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D115 0.00435 -0.00000 0.00000 -0.00000 0.00000 0.00435 D116 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D117 -0.00453 -0.00000 0.00000 0.00000 0.00000 -0.00453 D118 3.13423 -0.00000 -0.00000 -0.00000 -0.00000 3.13423 D119 3.14144 -0.00000 0.00000 0.00000 0.00000 3.14144 D120 -0.00298 -0.00000 -0.00000 0.00000 0.00000 -0.00298 D121 3.12265 0.00000 0.00000 0.00000 0.00000 3.12265 D122 0.00187 0.00000 -0.00000 0.00000 -0.00000 0.00187 D123 -0.01617 0.00000 0.00000 0.00000 0.00000 -0.01617 D124 -3.13695 0.00000 -0.00000 0.00000 -0.00000 -3.13695 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.178334D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902568 8.103145 6.706891 2 9 0 -1.698132 11.030775 3.033322 3 9 0 2.321048 9.169918 -0.074339 4 8 0 1.177344 8.315337 4.492184 5 7 0 1.079675 11.286614 4.980817 6 7 0 2.365399 11.070306 5.325858 7 7 0 2.158760 13.024919 4.211949 8 7 0 -0.480471 7.326289 6.511770 9 7 0 3.576955 4.014967 12.028678 10 6 0 2.968348 12.140019 4.844464 11 6 0 0.977431 12.448238 4.315452 12 6 0 0.046917 10.313777 5.240815 13 6 0 0.063492 9.133605 4.239442 14 6 0 -1.258091 8.319203 4.395838 15 6 0 -1.262408 7.089519 3.487062 16 6 0 -1.427848 7.895333 5.824282 17 6 0 -2.170517 7.374857 8.072259 18 6 0 -0.877186 7.027853 7.795470 19 6 0 2.820679 4.525136 11.313136 20 6 0 0.069112 6.385340 8.712504 21 6 0 -0.209298 6.270909 10.078628 22 6 0 0.686419 5.659994 10.934120 23 6 0 1.889786 5.153211 10.432602 24 6 0 2.181288 5.264721 9.070409 25 6 0 1.275647 5.875379 8.223224 26 6 0 0.192689 9.629688 2.811838 27 6 0 1.221292 9.171730 1.994934 28 6 0 1.317607 9.628087 0.693556 29 6 0 0.423884 10.533476 0.153341 30 6 0 -0.604497 11.000362 0.960164 31 6 0 -0.698082 10.542389 2.259017 32 1 0 4.029016 12.289388 4.960838 33 1 0 0.037744 12.824088 3.946429 34 1 0 0.992102 7.854240 5.328241 35 1 0 -2.085125 8.974993 4.125265 36 1 0 -2.727353 7.232211 8.981980 37 1 0 -1.127443 6.672832 10.482553 38 1 0 0.464598 5.578203 11.988079 39 1 0 3.110547 4.872075 8.684007 40 1 0 1.494798 5.956486 7.169165 41 1 0 1.937708 8.464923 2.381623 42 1 0 0.534347 10.864939 -0.868188 43 1 0 -1.329095 11.713543 0.596351 44 1 0 -0.907553 10.831499 5.209367 45 1 0 0.199103 9.920985 6.243256 46 1 0 -0.411940 6.452173 3.721632 47 1 0 -2.177899 6.517990 3.627580 48 1 0 -1.197586 7.387345 2.442089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849411 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647110 4.215477 4.784506 0.000000 5 N 5.382570 3.402117 5.619254 3.012771 0.000000 6 N 6.201836 4.665787 5.724996 3.113896 1.348677 7 N 7.487699 4.499043 5.767117 4.818908 2.185701 8 N 2.551103 5.225468 7.390826 2.793796 4.523500 9 N 9.328389 12.568394 13.214910 9.002781 10.430034 10 C 7.364281 5.127055 5.782312 4.237923 2.077012 11 C 6.297079 3.288114 5.641184 4.141506 1.342585 12 C 3.966829 2.903843 5.893297 2.414969 1.442428 13 C 3.993453 2.856099 4.868940 1.405029 2.493534 14 C 2.844635 3.066384 5.789338 2.437343 3.822680 15 C 3.752980 3.991145 5.463771 2.909516 5.033117 16 C 1.731180 4.206365 7.104401 2.955996 4.301150 17 C 1.711879 6.243378 9.474357 4.990952 5.951689 18 C 2.538391 6.274982 8.760767 4.097610 5.467049 19 C 8.171609 11.458548 12.308462 7.974432 9.425866 20 C 3.975452 7.546942 9.488610 4.771181 6.242533 21 C 4.688219 8.631876 10.857700 6.108258 7.266803 22 C 6.059643 9.846521 11.669522 6.985012 8.200934 23 C 6.749051 10.107832 11.256809 6.767214 8.246022 24 C 6.283984 9.205634 9.944673 5.592343 7.362167 25 C 4.971890 7.896617 8.988682 4.459117 6.311345 26 C 5.204074 2.363748 3.615427 2.349602 2.869951 27 C 6.352214 3.613493 2.343365 2.640379 3.661733 28 C 7.503035 4.066538 1.344051 4.021513 4.603036 29 C 7.740853 3.611725 2.347415 4.930862 4.929686 30 C 6.833730 2.344130 3.602713 4.781159 4.368527 31 C 5.531117 1.355791 4.055043 3.669335 3.335039 32 H 8.283730 6.172491 6.164516 4.913731 3.115215 33 H 6.209097 2.657631 5.893472 4.682454 2.125890 34 H 4.138970 4.753356 5.717078 0.972583 3.451024 35 H 2.844841 2.359734 6.090076 3.348653 4.011424 36 H 2.442387 7.132665 10.547889 6.047982 6.851347 37 H 4.410498 8.649185 11.383124 6.625284 7.511821 38 H 6.753079 10.704934 12.721979 8.011763 9.059029 39 H 7.106781 9.642781 9.787921 5.758880 7.680128 40 H 4.915146 7.283434 7.967257 3.582064 5.776803 41 H 6.501315 4.497515 2.583741 2.248332 3.931154 42 H 8.764799 4.498138 2.587584 5.970553 5.889486 43 H 7.269765 2.557575 4.499266 5.745220 5.020756 44 H 3.696833 2.323768 6.411105 3.345478 2.051449 45 H 3.624894 3.890348 6.706620 2.569302 2.057693 46 H 4.223826 4.805378 5.409691 2.567285 5.213663 47 H 3.538363 4.576959 6.401363 3.903287 5.931510 48 H 4.648427 3.724874 4.678756 3.271751 5.180286 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850055 6.687982 0.000000 9 N 9.806808 12.012151 7.606829 0.000000 10 C 1.318929 1.355934 6.151932 10.862771 0.000000 11 C 2.201380 1.318640 5.760526 11.720556 2.082932 12 C 2.440272 3.587302 3.289157 9.910160 3.467998 13 C 3.198420 4.419641 2.953940 9.960777 4.224070 14 C 4.643618 5.818286 2.463278 10.008215 5.715128 15 C 5.691118 6.889036 3.133104 10.287444 6.726767 16 C 4.971680 6.463438 1.301527 8.865654 6.189018 17 C 6.463249 8.097396 2.300812 7.744388 7.715786 18 C 5.740625 7.617309 1.376347 6.843749 7.044914 19 C 8.882231 11.095554 6.465073 1.159408 9.992596 20 C 6.220227 8.288887 2.455740 5.377792 7.515560 21 C 7.228562 9.254312 3.729590 4.819511 8.481767 22 C 7.971390 10.079558 4.867787 3.501339 9.180514 23 C 7.830521 10.036567 5.070830 2.586426 9.011441 24 C 6.910888 9.155644 4.228671 3.501590 8.108501 25 C 6.047278 8.245372 2.849240 4.820646 7.316213 26 C 3.621650 4.165734 4.410022 11.310548 4.258828 27 C 4.001079 4.543244 5.167539 11.524642 4.470209 28 C 4.963476 4.962368 6.510221 12.848999 5.124919 29 C 5.550910 5.068469 7.178686 13.908862 5.573322 30 C 5.280574 4.723190 6.658417 13.740171 5.399243 31 C 4.366821 4.258925 5.336343 12.503178 4.762318 32 H 2.094521 2.144691 6.882820 10.891499 1.077437 33 H 3.224369 2.146985 6.088951 12.467934 3.140519 34 H 3.497004 5.416930 1.961618 8.143546 4.744207 35 H 5.063489 5.866854 3.314897 10.914437 6.006016 36 H 7.350804 8.954483 3.340548 7.705669 8.581761 37 H 7.624253 9.511499 4.075868 5.620152 8.857408 38 H 8.840896 10.899173 5.825712 3.483120 10.017856 39 H 7.088757 9.347410 4.861809 3.484106 8.221029 40 H 5.505169 7.690820 2.492031 5.632028 6.768431 41 H 3.954676 4.918589 4.919573 10.749648 4.542482 42 H 6.462285 5.754304 8.247162 14.916726 6.339131 43 H 6.035833 5.192050 7.413524 14.629953 6.057753 44 H 3.283720 3.899771 3.763661 10.633858 4.107066 45 H 2.618282 4.195339 2.695620 8.930960 3.814374 46 H 5.622660 7.074595 2.924662 9.531961 6.711087 47 H 6.652014 7.841443 3.442841 10.486273 7.718282 48 H 5.880068 6.795565 4.132831 11.228174 6.761237 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439165 1.547847 0.000000 14 C 4.696057 2.528904 1.560222 0.000000 15 C 5.866769 3.896899 2.549975 1.529057 0.000000 16 C 5.365713 2.892099 2.503824 1.499645 2.477762 17 C 7.054244 4.644496 4.772261 3.903892 4.682959 18 C 6.703037 4.263512 4.238444 3.656524 4.326035 19 C 10.730363 8.836018 8.881285 8.881459 9.192121 20 C 7.544392 5.242685 5.249884 4.912728 5.438204 21 C 8.531232 6.309902 6.508882 6.131034 6.725170 22 C 9.485342 7.381083 7.567875 7.321314 7.829440 23 C 9.563960 7.548660 7.585125 7.508339 7.869317 24 C 8.698379 6.686875 6.541526 6.558262 6.809015 25 C 7.652588 5.486704 5.287332 5.200095 5.508819 26 C 3.289514 2.527678 1.516853 2.516186 3.004279 27 C 4.022409 3.635818 2.525820 3.555064 3.568026 28 C 4.602946 4.770995 3.793498 4.696200 4.572142 29 C 4.614748 5.106150 4.334252 5.072557 5.081153 30 C 3.982060 4.384029 3.832056 4.406774 4.702420 31 C 3.266271 3.081948 2.546910 3.134034 3.707947 32 H 3.123128 4.454047 5.119058 6.635894 7.563717 33 H 1.077244 2.824390 3.702187 4.709049 5.898025 34 H 4.704336 2.636350 1.919525 2.479704 3.009576 35 H 4.634528 2.753616 2.157487 1.089612 2.153875 36 H 7.918891 5.584706 5.822009 4.936899 5.688633 37 H 8.707407 6.489332 6.815436 6.306798 7.009190 38 H 10.311624 8.253829 8.534820 8.253657 8.805334 39 H 9.001816 7.131165 6.870178 7.025388 7.144790 40 H 7.110147 4.980048 4.552582 4.566418 4.737492 41 H 4.530853 3.894654 2.722372 3.780401 3.654377 42 H 5.438132 6.153152 5.413603 6.115846 6.037410 43 H 4.437517 5.042202 4.676269 5.095360 5.453646 44 H 2.639336 1.086296 2.183238 2.663895 4.134570 45 H 3.272496 1.087351 2.157227 2.846413 4.213053 46 H 6.183508 4.174980 2.772046 2.157853 1.088361 47 H 6.752564 4.686185 3.498521 2.163478 1.088354 48 H 5.818318 4.236232 2.805391 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715939 6.598199 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714136 3.015062 2.496367 3.708436 1.398893 22 C 5.964671 4.392390 3.763910 2.446757 2.417182 23 C 6.305755 5.195478 4.257332 1.427018 2.791368 24 C 5.521170 4.938338 3.753446 2.446555 2.417678 25 C 4.140534 3.761286 2.479084 3.709155 1.398279 26 C 3.835225 6.192014 5.722829 10.258404 6.734904 27 C 4.828151 7.187975 6.530393 10.534599 7.363236 28 C 6.071599 8.466954 7.874994 11.877492 8.739433 29 C 6.522905 8.911624 8.507897 12.899062 9.517992 30 C 5.829130 8.135022 7.910537 12.682445 9.047152 31 C 4.500064 6.781969 6.560210 11.426552 7.714736 32 H 7.059080 8.501044 7.732380 10.104226 8.038260 33 H 5.474205 7.182827 7.017732 11.440529 8.010864 34 H 2.470607 4.214450 3.203805 7.088413 3.803001 35 H 2.117625 4.259869 4.326763 9.774130 5.691204 36 H 3.478433 1.076107 2.207416 6.598727 2.934284 37 H 4.825375 2.718522 2.721963 4.570572 2.155799 38 H 6.851484 5.050291 4.634634 2.667511 3.396655 39 H 6.157527 5.876035 4.619403 2.667716 3.397220 40 H 3.756287 4.032602 2.677011 4.580308 2.144386 41 H 4.848020 7.102752 6.268855 9.801709 6.920721 42 H 7.580100 9.971386 9.579907 13.921389 10.586449 43 H 6.474546 8.684548 8.601583 13.555195 9.809010 44 H 3.044650 4.662574 4.599628 9.535509 5.744056 45 H 2.631686 3.929773 3.455139 7.854396 4.314496 46 H 2.745163 4.782457 4.140534 8.473148 5.014448 47 H 2.699102 4.526526 4.395807 9.382165 5.560855 48 H 3.427872 5.713630 5.374996 10.150575 6.475079 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015562 9.053933 8.999725 7.885250 6.674634 27 C 8.706748 9.619118 9.369612 8.139328 7.047020 28 C 10.083733 11.000605 10.733170 9.484544 8.413114 29 C 10.820431 11.834059 11.694415 10.505348 9.356623 30 C 10.279606 11.387089 11.407792 10.316697 9.085837 31 C 8.923608 10.050474 10.126589 9.085131 7.826133 32 H 8.965332 9.529004 9.243459 8.345574 7.704785 33 H 8.978255 10.028602 10.214836 9.380511 8.252754 34 H 5.149415 6.027771 5.844305 4.703572 3.518127 35 H 6.802450 8.064190 8.377853 7.511513 6.139679 36 H 2.909869 4.235157 5.267306 5.289006 4.294265 37 H 1.080595 2.125993 3.378670 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399719 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286569 9.087275 8.705631 7.418928 6.424047 42 H 11.894995 12.899963 12.734556 11.526081 10.397067 43 H 10.990441 12.148136 12.253612 11.212482 9.951786 44 H 6.707924 7.877690 8.206720 7.445643 6.197808 45 H 5.310361 6.355921 6.568159 5.796779 4.631000 46 H 6.362808 7.338523 7.212653 6.061707 4.842001 47 H 6.749256 7.894681 8.044688 7.085025 5.784451 48 H 7.780738 8.868360 8.852770 7.736727 6.467183 26 27 28 29 30 26 C 0.000000 27 C 1.391072 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390003 2.373277 2.711019 2.385951 1.380404 32 H 5.139028 5.138063 5.713489 6.260370 6.255911 33 H 3.393449 4.306836 4.736419 4.447868 3.557559 34 H 3.181755 3.591552 4.973208 5.854978 5.614919 35 H 2.709641 3.938198 4.876653 4.949766 4.038842 36 H 7.234998 8.256654 9.528898 9.938486 9.113452 37 H 8.326201 9.154274 10.513623 11.135700 10.472673 38 H 10.034534 10.646547 12.028942 12.830332 12.335221 39 H 8.101305 8.173128 9.470037 10.584984 10.536375 40 H 5.845871 6.097973 7.446178 8.444968 8.270394 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898798 4.197546 5.176108 5.236883 4.263342 45 H 3.443766 4.433338 5.668863 6.124764 5.451778 46 H 3.360045 3.611775 4.716673 5.485284 5.324360 47 H 3.995972 4.611114 5.522660 5.913015 5.448152 48 H 2.664148 3.038906 3.795325 4.214934 3.949905 31 32 33 34 35 31 C 0.000000 32 H 5.718155 0.000000 33 H 2.931714 4.152732 0.000000 34 H 4.416221 5.387798 5.245913 0.000000 35 H 2.804194 7.004721 4.399329 3.488919 0.000000 36 H 7.763598 9.348429 8.016958 5.250816 5.199752 37 H 9.098592 9.414037 9.050775 5.696940 6.828778 38 H 10.984062 10.350227 10.832968 7.057765 8.936616 39 H 9.377559 8.349976 9.753014 4.964099 8.038100 40 H 7.067445 7.169701 7.724830 2.691314 5.585029 41 H 3.358316 5.064825 5.006077 3.154309 4.414028 42 H 3.376734 6.944012 5.221630 6.904316 5.947109 43 H 2.129375 6.934674 3.784783 6.532455 4.530395 44 H 2.971873 5.153341 2.541459 3.533680 2.451238 45 H 4.131009 4.682111 3.705328 2.395315 3.255530 46 H 4.353273 7.438467 6.391718 2.553099 3.054028 47 H 4.500957 8.579767 6.691608 3.837540 2.508617 48 H 3.199582 7.595491 5.774709 3.652752 2.478191 36 37 38 39 40 36 H 0.000000 37 H 2.263700 0.000000 38 H 4.686248 2.449370 0.000000 39 H 6.303975 4.943485 4.291451 0.000000 40 H 4.768681 4.285771 4.942301 2.466037 0.000000 41 H 8.176007 8.844875 10.138403 7.348752 5.423006 42 H 10.993689 12.213707 13.901008 11.567007 9.466489 43 H 9.610215 11.098938 13.062588 11.485917 9.182590 44 H 5.522603 6.719327 8.685094 7.983294 5.777356 45 H 4.826412 5.502896 7.206472 6.318644 4.272398 46 H 5.800074 6.802257 8.358606 6.287272 3.970748 47 H 5.429696 6.936720 8.818385 7.499610 5.132915 48 H 6.718216 8.072455 9.857068 7.990503 5.625082 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657503 6.246349 4.715466 0.000000 45 H 4.478289 7.181648 6.118512 1.767101 0.000000 46 H 3.371592 6.436956 6.187937 4.651611 4.331814 47 H 4.720294 6.816463 6.074750 4.766779 4.906350 48 H 3.315856 5.104036 4.705319 4.427657 4.776918 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389122 0.0704131 0.0657428 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6405458331 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6006939911 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 564. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1363 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2786. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 1362 9. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000143 0.000005650 0.000002182 2 9 0.000002909 0.000004255 0.000001985 3 9 -0.000002689 -0.000002406 -0.000001279 4 8 -0.000001080 -0.000001333 -0.000000666 5 7 0.000004601 -0.000001290 0.000000106 6 7 0.000004497 -0.000003640 -0.000000817 7 7 0.000007421 -0.000003052 -0.000000230 8 7 -0.000001459 0.000001224 0.000000296 9 7 -0.000003601 -0.000007445 -0.000003283 10 6 0.000006243 -0.000004613 -0.000001125 11 6 0.000006450 -0.000001007 0.000000441 12 6 0.000003155 0.000000599 0.000000617 13 6 0.000000224 0.000000805 0.000000287 14 6 -0.000001125 0.000003144 0.000001054 15 6 -0.000004025 0.000003384 0.000000794 16 6 -0.000000923 0.000003212 0.000001041 17 6 -0.000000246 0.000003990 0.000001518 18 6 -0.000001095 0.000001697 0.000000594 19 6 -0.000003239 -0.000005855 -0.000002685 20 6 -0.000001643 -0.000000246 -0.000000292 21 6 -0.000000857 -0.000000041 -0.000000135 22 6 -0.000001397 -0.000001883 -0.000000888 23 6 -0.000002670 -0.000003980 -0.000001839 24 6 -0.000003409 -0.000004211 -0.000002040 25 6 -0.000002937 -0.000002342 -0.000001261 26 6 0.000000120 0.000000878 0.000000310 27 6 -0.000001327 -0.000000817 -0.000000412 28 6 -0.000001329 -0.000000724 -0.000000443 29 6 -0.000000080 0.000001049 0.000000391 30 6 0.000001333 0.000002731 0.000001288 31 6 0.000001514 0.000002547 0.000001189 32 1 0.000006548 -0.000006664 -0.000001752 33 1 0.000006825 0.000000880 0.000001182 34 1 -0.000001316 -0.000001194 -0.000000600 35 1 -0.000000088 0.000004727 0.000001812 36 1 0.000000119 0.000004816 0.000001857 37 1 0.000000163 0.000001548 0.000000613 38 1 -0.000000787 -0.000001703 -0.000000764 39 1 -0.000004419 -0.000005825 -0.000002784 40 1 -0.000003498 -0.000002516 -0.000001410 41 1 -0.000002271 -0.000002249 -0.000001144 42 1 -0.000000169 0.000001065 0.000000371 43 1 0.000002417 0.000004148 0.000001886 44 1 0.000004086 0.000002338 0.000001402 45 1 0.000003106 0.000000079 0.000000411 46 1 -0.000005014 0.000001756 0.000000060 47 1 -0.000004967 0.000005021 0.000001322 48 1 -0.000004213 0.000003490 0.000000838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007445 RMS 0.000002782 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 0.000000023 Search for a local minimum. Step number 100 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 100 DE= -1.14D-11 DEPred=-2.18D-11 R= 5.22D-01 Trust test= 5.22D-01 RLast= 7.04D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00202 0.00230 0.00291 0.00351 0.00692 Eigenvalues --- 0.00845 0.01138 0.01361 0.01687 0.01764 Eigenvalues --- 0.01825 0.01894 0.01960 0.02110 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02241 Eigenvalues --- 0.02253 0.02257 0.02273 0.02282 0.02290 Eigenvalues --- 0.02303 0.02312 0.02318 0.02331 0.02546 Eigenvalues --- 0.02598 0.02668 0.03181 0.03830 0.04734 Eigenvalues --- 0.04835 0.04977 0.05387 0.05453 0.05590 Eigenvalues --- 0.05697 0.05953 0.05985 0.06540 0.06947 Eigenvalues --- 0.07556 0.08275 0.08471 0.09611 0.12750 Eigenvalues --- 0.14771 0.15535 0.15837 0.15902 0.15991 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16009 Eigenvalues --- 0.16028 0.16081 0.16176 0.16481 0.17139 Eigenvalues --- 0.19213 0.19498 0.21033 0.22050 0.22268 Eigenvalues --- 0.22830 0.22890 0.23142 0.23649 0.24060 Eigenvalues --- 0.24325 0.24680 0.24952 0.25005 0.25074 Eigenvalues --- 0.25307 0.25658 0.25835 0.26543 0.26637 Eigenvalues --- 0.29494 0.30034 0.30552 0.31266 0.32553 Eigenvalues --- 0.33683 0.34153 0.34839 0.34939 0.34994 Eigenvalues --- 0.35050 0.35121 0.35365 0.35848 0.35950 Eigenvalues --- 0.35989 0.36004 0.36044 0.36061 0.36180 Eigenvalues --- 0.36413 0.36495 0.36636 0.37314 0.38526 Eigenvalues --- 0.39288 0.40392 0.41469 0.42402 0.42935 Eigenvalues --- 0.43258 0.43875 0.46114 0.46220 0.46905 Eigenvalues --- 0.47071 0.47335 0.47637 0.48040 0.48335 Eigenvalues --- 0.48843 0.49482 0.50717 0.52218 0.52833 Eigenvalues --- 0.53530 0.53793 0.54604 0.55836 0.60198 Eigenvalues --- 0.63631 0.67566 1.29029 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-7.46986649D-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= 2.01579909D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001810 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 -0.00000 0.00000 -0.00000 -0.00000 3.27146 R2 3.23498 0.00000 0.00000 0.00000 0.00000 3.23498 R3 2.56207 -0.00000 0.00000 -0.00000 -0.00000 2.56207 R4 2.53989 0.00000 0.00000 -0.00000 -0.00000 2.53989 R5 2.65512 0.00000 0.00000 -0.00000 -0.00000 2.65512 R6 1.83791 0.00000 0.00000 0.00000 0.00000 1.83791 R7 2.54863 -0.00000 0.00000 0.00000 0.00000 2.54863 R8 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R9 2.72579 -0.00000 0.00000 -0.00000 -0.00000 2.72579 R10 2.49241 0.00000 0.00000 0.00000 0.00000 2.49241 R11 2.56234 -0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49187 0.00000 0.00000 -0.00000 -0.00000 2.49187 R13 2.45953 0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60092 0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19096 0.00000 0.00000 0.00000 0.00000 2.19096 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92501 0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05480 -0.00000 0.00000 -0.00000 -0.00000 2.05480 R21 2.94839 -0.00000 0.00000 0.00000 0.00000 2.94839 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 -0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05907 -0.00000 0.00000 -0.00000 -0.00000 2.05907 R26 2.05670 0.00000 0.00000 0.00000 0.00000 2.05670 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58397 -0.00000 0.00000 -0.00000 -0.00000 2.58397 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69667 -0.00000 0.00000 -0.00000 -0.00000 2.69667 R33 2.64352 -0.00000 0.00000 -0.00000 -0.00000 2.64352 R34 2.64236 -0.00000 0.00000 -0.00000 -0.00000 2.64236 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64087 0.00000 0.00000 0.00000 0.00000 2.64087 R40 2.61221 0.00000 0.00000 0.00000 0.00000 2.61221 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62874 -0.00000 0.00000 -0.00000 -0.00000 2.62874 R44 2.62672 -0.00000 0.00000 -0.00000 -0.00000 2.62672 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85433 0.00000 0.00000 0.00000 0.00000 1.85433 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12737 0.00000 0.00000 -0.00000 -0.00000 2.12737 A5 2.23743 0.00000 0.00000 0.00000 0.00000 2.23743 A6 1.78478 0.00000 0.00000 0.00000 0.00000 1.78478 A7 1.78531 -0.00000 0.00000 -0.00000 -0.00000 1.78531 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01154 -0.00000 0.00000 -0.00000 -0.00000 2.01154 A10 2.12122 0.00000 0.00000 0.00000 0.00000 2.12122 A11 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13894 -0.00000 0.00000 -0.00000 -0.00000 2.13894 A14 2.21680 -0.00000 0.00000 0.00000 0.00000 2.21680 A15 1.97138 0.00000 0.00000 0.00000 0.00000 1.97138 A16 1.87805 -0.00000 0.00000 0.00000 0.00000 1.87805 A17 1.88557 -0.00000 0.00000 -0.00000 -0.00000 1.88557 A18 1.93271 -0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89846 0.00000 0.00000 0.00000 0.00000 1.89846 A21 1.91363 0.00000 0.00000 -0.00000 -0.00000 1.91363 A22 1.92781 -0.00000 0.00000 0.00000 0.00000 1.92781 A23 1.86737 -0.00000 0.00000 -0.00000 -0.00000 1.86737 A24 1.90082 -0.00000 0.00000 -0.00000 -0.00000 1.90082 A25 1.93953 0.00000 0.00000 0.00000 0.00000 1.93953 A26 1.91474 -0.00000 0.00000 -0.00000 -0.00000 1.91474 A27 1.94185 0.00000 0.00000 -0.00000 -0.00000 1.94185 A28 1.91654 -0.00000 0.00000 -0.00000 -0.00000 1.91654 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.91611 0.00000 0.00000 0.00000 0.00000 1.91611 A31 1.91165 -0.00000 0.00000 0.00000 0.00000 1.91165 A32 1.89729 0.00000 0.00000 0.00000 0.00000 1.89729 A33 1.91840 0.00000 0.00000 0.00000 0.00000 1.91840 A34 1.92619 -0.00000 0.00000 -0.00000 -0.00000 1.92619 A35 1.92875 -0.00000 0.00000 0.00000 0.00000 1.92875 A36 1.89860 0.00000 0.00000 -0.00000 -0.00000 1.89860 A37 1.89715 0.00000 0.00000 -0.00000 -0.00000 1.89715 A38 1.89412 0.00000 0.00000 0.00000 0.00000 1.89412 A39 1.98586 -0.00000 0.00000 -0.00000 -0.00000 1.98586 A40 2.15092 0.00000 0.00000 0.00000 0.00000 2.15092 A41 2.14637 -0.00000 0.00000 -0.00000 -0.00000 2.14637 A42 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A43 2.10526 -0.00000 0.00000 0.00000 0.00000 2.10526 A44 2.24839 0.00000 0.00000 -0.00000 -0.00000 2.24838 A45 1.98930 -0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08563 -0.00000 0.00000 -0.00000 -0.00000 2.08563 A47 2.20822 0.00000 0.00000 0.00000 0.00000 2.20822 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.09200 -0.00000 0.00000 -0.00000 -0.00000 2.09200 A50 2.07558 -0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09869 -0.00000 0.00000 -0.00000 -0.00000 2.09869 A53 2.07607 -0.00000 0.00000 0.00000 0.00000 2.07607 A54 2.08995 0.00000 0.00000 -0.00000 -0.00000 2.08995 A55 2.09985 0.00000 0.00000 0.00000 0.00000 2.09985 A56 2.09336 -0.00000 0.00000 -0.00000 -0.00000 2.09336 A57 2.09376 0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09498 -0.00000 0.00000 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2.12063 0.00000 0.00000 0.00000 0.00000 2.12063 A78 2.07782 -0.00000 0.00000 -0.00000 -0.00000 2.07782 A79 2.12174 -0.00000 0.00000 0.00000 0.00000 2.12174 A80 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A81 2.07383 -0.00000 0.00000 0.00000 0.00000 2.07383 A82 2.05767 -0.00000 0.00000 -0.00000 -0.00000 2.05767 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 A85 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D1 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D2 3.13292 0.00000 0.00000 0.00000 0.00000 3.13292 D3 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D4 -3.12095 0.00000 0.00000 0.00000 0.00000 -3.12095 D5 1.24345 -0.00000 0.00000 0.00001 0.00001 1.24345 D6 -0.85139 0.00000 0.00000 0.00001 0.00001 -0.85139 D7 -2.93463 0.00000 0.00000 0.00001 0.00001 -2.93463 D8 0.00645 -0.00000 0.00000 -0.00000 -0.00000 0.00645 D9 3.07608 -0.00000 0.00000 -0.00000 -0.00000 3.07608 D10 -0.00818 -0.00000 0.00000 0.00000 0.00000 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D119 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D120 -0.00298 0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12265 0.00000 0.00000 -0.00000 -0.00000 3.12265 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13695 -0.00000 0.00000 0.00000 0.00000 -3.13695 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-4.025554D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902561 8.103161 6.706897 2 9 0 -1.698141 11.030767 3.033312 3 9 0 2.321057 9.169920 -0.074332 4 8 0 1.177345 8.315349 4.492191 5 7 0 1.079665 11.286622 4.980821 6 7 0 2.365384 11.070322 5.325888 7 7 0 2.158759 13.024921 4.211951 8 7 0 -0.480471 7.326287 6.511769 9 7 0 3.576954 4.014946 12.028665 10 6 0 2.968339 12.140030 4.844492 11 6 0 0.977430 12.448238 4.315441 12 6 0 0.046906 10.313785 5.240812 13 6 0 0.063490 9.133611 4.239442 14 6 0 -1.258090 8.319202 4.395838 15 6 0 -1.262398 7.089516 3.487065 16 6 0 -1.427846 7.895335 5.824283 17 6 0 -2.170510 7.374873 8.072264 18 6 0 -0.877182 7.027858 7.795471 19 6 0 2.820678 4.525119 11.313125 20 6 0 0.069114 6.385340 8.712503 21 6 0 -0.209284 6.270929 10.078631 22 6 0 0.686432 5.660008 10.934119 23 6 0 1.889786 5.153200 10.432595 24 6 0 2.181276 5.264692 9.070397 25 6 0 1.275636 5.875355 8.223216 26 6 0 0.192688 9.629689 2.811837 27 6 0 1.221295 9.171734 1.994938 28 6 0 1.317612 9.628086 0.693558 29 6 0 0.423886 10.533468 0.153338 30 6 0 -0.604501 11.000352 0.960156 31 6 0 -0.698086 10.542383 2.259011 32 1 0 4.029004 12.289403 4.960883 33 1 0 0.037748 12.824081 3.946397 34 1 0 0.992101 7.854249 5.328246 35 1 0 -2.085126 8.974987 4.125261 36 1 0 -2.727343 7.232232 8.981988 37 1 0 -1.127417 6.672872 10.482561 38 1 0 0.464621 5.578231 11.988082 39 1 0 3.110524 4.872027 8.683990 40 1 0 1.494777 5.956449 7.169154 41 1 0 1.937714 8.464932 2.381631 42 1 0 0.534350 10.864928 -0.868192 43 1 0 -1.329102 11.713527 0.596338 44 1 0 -0.907565 10.831506 5.209356 45 1 0 0.199084 9.920996 6.243255 46 1 0 -0.411927 6.452175 3.721639 47 1 0 -2.177887 6.517982 3.627583 48 1 0 -1.197575 7.387339 2.442091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849406 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647105 4.215477 4.784506 0.000000 5 N 5.382554 3.402126 5.619257 3.012767 0.000000 6 N 6.201812 4.665802 5.725021 3.113898 1.348677 7 N 7.487686 4.499057 5.767113 4.818898 2.185701 8 N 2.551103 5.225472 7.390823 2.793796 4.523503 9 N 9.328388 12.568403 13.214900 9.002779 10.430044 10 C 7.364261 5.127072 5.782331 4.237920 2.077012 11 C 6.297070 3.288124 5.641171 4.141494 1.342585 12 C 3.966815 2.903844 5.893297 2.414969 1.442428 13 C 3.993447 2.856099 4.868940 1.405029 2.493534 14 C 2.844636 3.066384 5.789338 2.437343 3.822680 15 C 3.752990 3.991144 5.463770 2.909517 5.033117 16 C 1.731180 4.206366 7.104400 2.955995 4.301147 17 C 1.711879 6.243376 9.474355 4.990947 5.951675 18 C 2.538391 6.274984 8.760763 4.097607 5.467045 19 C 8.171609 11.458556 12.308452 7.974430 9.425875 20 C 3.975452 7.546946 9.488604 4.771179 6.242534 21 C 4.688220 8.631876 10.857690 6.108249 7.266790 22 C 6.059644 9.846523 11.669511 6.985004 8.200926 23 C 6.749051 10.107839 11.256800 6.767212 8.246029 24 C 6.283983 9.205645 9.944668 5.592348 7.362188 25 C 4.971888 7.896628 8.988680 4.459123 6.311365 26 C 5.204070 2.363748 3.615427 2.349602 2.869955 27 C 6.352212 3.613493 2.343365 2.640378 3.661735 28 C 7.503033 4.066538 1.344051 4.021512 4.603041 29 C 7.740852 3.611724 2.347415 4.930862 4.929694 30 C 6.833727 2.344130 3.602713 4.781159 4.368536 31 C 5.531113 1.355791 4.055043 3.669335 3.335048 32 H 8.283706 6.172510 6.164547 4.913730 3.115215 33 H 6.209095 2.657632 5.893441 4.682439 2.125889 34 H 4.138965 4.753356 5.717077 0.972583 3.451022 35 H 2.844842 2.359734 6.090077 3.348653 4.011427 36 H 2.442388 7.132663 10.547887 6.047976 6.851330 37 H 4.410499 8.649179 11.383111 6.625270 7.511794 38 H 6.753081 10.704933 12.721966 8.011752 9.059012 39 H 7.106780 9.642796 9.787919 5.758891 7.680161 40 H 4.915143 7.283448 7.967259 3.582081 5.776838 41 H 6.501313 4.497515 2.583741 2.248332 3.931153 42 H 8.764798 4.498138 2.587584 5.970553 5.889495 43 H 7.269762 2.557575 4.499266 5.745220 5.020766 44 H 3.696823 2.323765 6.411102 3.345478 2.051449 45 H 3.624871 3.890346 6.706623 2.569304 2.057693 46 H 4.223835 4.805378 5.409689 2.567285 5.213662 47 H 3.538378 4.576958 6.401363 3.903287 5.931511 48 H 4.648435 3.724873 4.678755 3.271751 5.180288 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850052 6.687984 0.000000 9 N 9.806807 12.012158 7.606828 0.000000 10 C 1.318929 1.355934 6.151929 10.862770 0.000000 11 C 2.201379 1.318640 5.760530 11.720570 2.082932 12 C 2.440272 3.587302 3.289164 9.910174 3.467998 13 C 3.198426 4.419639 2.953943 9.960780 4.224073 14 C 4.643621 5.818287 2.463277 10.008212 5.715131 15 C 5.691124 6.889035 3.133098 10.287431 6.726770 16 C 4.971673 6.463435 1.301527 8.865653 6.189012 17 C 6.463224 8.097384 2.300812 7.744388 7.715764 18 C 5.740609 7.617304 1.376347 6.843749 7.044900 19 C 8.882229 11.095559 6.465072 1.159408 9.992592 20 C 6.220215 8.288885 2.455740 5.377791 7.515549 21 C 7.228531 9.254295 3.729589 4.819511 8.481737 22 C 7.971364 10.079545 4.867786 3.501339 9.180488 23 C 7.830516 10.036570 5.070829 2.586426 9.011436 24 C 6.910903 9.155662 4.228670 3.501590 8.108516 25 C 6.047292 8.245389 2.849240 4.820646 7.316227 26 C 3.621668 4.165735 4.410023 11.310549 4.258842 27 C 4.001100 4.543240 5.167537 11.524637 4.470224 28 C 4.963501 4.962369 6.510219 12.848993 5.124940 29 C 5.550937 5.068478 7.178685 13.908860 5.573348 30 C 5.280598 4.723204 6.658418 13.740173 5.399269 31 C 4.366841 4.258936 5.336345 12.503182 4.762338 32 H 2.094521 2.144691 6.882815 10.891490 1.077437 33 H 3.224369 2.146985 6.088959 12.467955 3.140519 34 H 3.497003 5.416922 1.961617 8.143545 4.744202 35 H 5.063494 5.866860 3.314897 10.914437 6.006022 36 H 7.350774 8.954468 3.340548 7.705669 8.581734 37 H 7.624206 9.511468 4.075866 5.620153 8.857362 38 H 8.840859 10.899151 5.825711 3.483120 10.017819 39 H 7.088790 9.347442 4.861809 3.484106 8.221061 40 H 5.505205 7.690852 2.492031 5.632029 6.768465 41 H 3.954694 4.918580 4.919570 10.749639 4.542490 42 H 6.462314 5.754314 8.247161 14.916723 6.339160 43 H 6.035857 5.192069 7.413526 14.629956 6.057780 44 H 3.283719 3.899773 3.763674 10.633879 4.107066 45 H 2.618276 4.195340 2.695627 8.930980 3.814371 46 H 5.622664 7.074590 2.924653 9.531943 6.711088 47 H 6.652018 7.841443 3.442834 10.486256 7.718285 48 H 5.880078 6.795566 4.132825 11.228159 6.761245 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439159 1.547847 0.000000 14 C 4.696057 2.528904 1.560222 0.000000 15 C 5.866765 3.896899 2.549975 1.529057 0.000000 16 C 5.365713 2.892098 2.503823 1.499645 2.477762 17 C 7.054238 4.644487 4.772257 3.903893 4.682964 18 C 6.703038 4.263513 4.238443 3.656524 4.326033 19 C 10.730376 8.836031 8.881288 8.881457 9.192108 20 C 7.544397 5.242691 5.249885 4.912727 5.438197 21 C 8.531225 6.309898 6.508877 6.131032 6.725167 22 C 9.485339 7.381083 7.567871 7.321312 7.829435 23 C 9.563971 7.548672 7.585128 7.508337 7.869305 24 C 8.698401 6.686897 6.541534 6.558260 6.808999 25 C 7.652608 5.486727 5.287341 5.200094 5.508804 26 C 3.289507 2.527679 1.516853 2.516186 3.004279 27 C 4.022397 3.635818 2.525820 3.555064 3.568026 28 C 4.602935 4.770996 3.793498 4.696200 4.572141 29 C 4.614743 5.106151 4.334252 5.072556 5.081151 30 C 3.982061 4.384030 3.832056 4.406773 4.702418 31 C 3.266273 3.081949 2.546910 3.134034 3.707946 32 H 3.123128 4.454047 5.119063 6.635897 7.563723 33 H 1.077244 2.824390 3.702176 4.709047 5.898017 34 H 4.704330 2.636353 1.919526 2.479703 3.009574 35 H 4.634532 2.753615 2.157487 1.089612 2.153875 36 H 7.918884 5.584695 5.822004 4.936900 5.688639 37 H 8.707388 6.489315 6.815426 6.306796 7.009193 38 H 10.311614 8.253823 8.534813 8.253655 8.805331 39 H 9.001849 7.131196 6.870191 7.025387 7.144770 40 H 7.110179 4.980081 4.552598 4.566416 4.737471 41 H 4.530837 3.894654 2.722372 3.780401 3.654377 42 H 5.438128 6.153153 5.413603 6.115846 6.037408 43 H 4.437523 5.042203 4.676269 5.095359 5.453644 44 H 2.639340 1.086296 2.183238 2.663897 4.134572 45 H 3.272498 1.087351 2.157227 2.846410 4.213050 46 H 6.183501 4.174979 2.772046 2.157853 1.088361 47 H 6.752562 4.686185 3.498521 2.163477 1.088354 48 H 5.818314 4.236232 2.805391 2.165446 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715939 6.598199 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714135 3.015063 2.496367 3.708436 1.398893 22 C 5.964671 4.392391 3.763910 2.446757 2.417182 23 C 6.305754 5.195478 4.257332 1.427018 2.791367 24 C 5.521169 4.938337 3.753446 2.446555 2.417678 25 C 4.140534 3.761285 2.479084 3.709155 1.398279 26 C 3.835224 6.192011 5.722828 10.258405 6.734904 27 C 4.828149 7.187972 6.530391 10.534594 7.363232 28 C 6.071598 8.466952 7.874991 11.877487 8.739429 29 C 6.522904 8.911622 8.507896 12.899060 9.517991 30 C 5.829130 8.135021 7.910537 12.682447 9.047152 31 C 4.500064 6.781966 6.560210 11.426555 7.714737 32 H 7.059073 8.501016 7.732362 10.104214 8.038243 33 H 5.474208 7.182830 7.017740 11.440548 8.010876 34 H 2.470605 4.214445 3.203802 7.088411 3.802998 35 H 2.117625 4.259869 4.326763 9.774130 5.691204 36 H 3.478433 1.076107 2.207416 6.598727 2.934284 37 H 4.825374 2.718525 2.721963 4.570572 2.155799 38 H 6.851483 5.050293 4.634634 2.667511 3.396655 39 H 6.157526 5.876033 4.619402 2.667716 3.397220 40 H 3.756286 4.032600 2.677010 4.580308 2.144386 41 H 4.848019 7.102749 6.268851 9.801701 6.920716 42 H 7.580100 9.971384 9.579906 13.921385 10.586447 43 H 6.474546 8.684547 8.601584 13.555198 9.809012 44 H 3.044655 4.662573 4.599636 9.535529 5.744069 45 H 2.631680 3.929757 3.455137 7.854414 4.314503 46 H 2.745163 4.782460 4.140530 8.473131 5.014439 47 H 2.699102 4.526534 4.395805 9.382149 5.560847 48 H 3.427872 5.713634 5.374994 10.150562 6.475073 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782773 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015557 9.053929 8.999725 7.885256 6.674640 27 C 8.706740 9.619109 9.369608 8.139328 7.047021 28 C 10.083725 11.000597 10.733165 9.484543 8.413114 29 C 10.820425 11.834053 11.694412 10.505350 9.356625 30 C 10.279602 11.387086 11.407793 10.316703 9.085843 31 C 8.923604 10.050472 10.126591 9.085138 7.826140 32 H 8.965292 9.528968 9.243445 8.345584 7.704795 33 H 8.978258 10.028609 10.214853 9.380535 8.252777 34 H 5.149406 6.027764 5.844303 4.703577 3.518133 35 H 6.802450 8.064191 8.377854 7.511514 6.139680 36 H 2.909872 4.235159 5.267306 5.289004 4.294263 37 H 1.080595 2.125994 3.378671 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399719 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286559 9.087264 8.705623 7.418925 6.424046 42 H 11.894989 12.899957 12.734552 11.526082 10.397069 43 H 10.990439 12.148135 12.253615 11.212488 9.951792 44 H 6.707928 7.877699 8.206738 7.445669 6.197834 45 H 5.310354 6.355921 6.568174 5.796808 4.631028 46 H 6.362803 7.338515 7.212638 6.061686 4.841981 47 H 6.749256 7.894677 8.044674 7.085003 5.784430 48 H 7.780735 8.868354 8.852758 7.736712 6.467169 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390002 2.373276 2.711019 2.385951 1.380404 32 H 5.139046 5.138085 5.713520 6.260405 6.255943 33 H 3.393430 4.306810 4.736390 4.447843 3.557541 34 H 3.181755 3.591551 4.973207 5.854978 5.614919 35 H 2.709641 3.938199 4.876654 4.949766 4.038842 36 H 7.234995 8.256651 9.528896 9.938484 9.113450 37 H 8.326191 9.154262 10.513612 11.135691 10.472665 38 H 10.034527 10.646537 12.028931 12.830324 12.335216 39 H 8.101315 8.173132 9.470039 10.584988 10.536384 40 H 5.845882 6.097980 7.446183 8.444974 8.270403 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898796 4.197544 5.176105 5.236880 4.263338 45 H 3.443767 4.433341 5.668866 6.124766 5.451779 46 H 3.360045 3.611774 4.716672 5.485282 5.324358 47 H 3.995971 4.611113 5.522659 5.913013 5.448150 48 H 2.664147 3.038905 3.795324 4.214932 3.949902 31 32 33 34 35 31 C 0.000000 32 H 5.718179 0.000000 33 H 2.931700 4.152732 0.000000 34 H 4.416221 5.387794 5.245905 0.000000 35 H 2.804194 7.004727 4.399331 3.488919 0.000000 36 H 7.763595 9.348395 8.016962 5.250810 5.199753 37 H 9.098584 9.413981 9.050769 5.696927 6.828777 38 H 10.984057 10.350178 10.832971 7.057755 8.936616 39 H 9.377570 8.350006 9.753046 4.964109 8.038101 40 H 7.067457 7.169733 7.724860 2.691332 5.585029 41 H 3.358316 5.064840 5.006050 3.154308 4.414028 42 H 3.376734 6.944051 5.221605 6.904315 5.947109 43 H 2.129375 6.934708 3.784772 6.532455 4.530394 44 H 2.971870 5.153340 2.541464 3.533684 2.451239 45 H 4.131010 4.682107 3.705333 2.395320 3.255525 46 H 4.353272 7.438470 6.391706 2.553096 3.054028 47 H 4.500955 8.579771 6.691603 3.837537 2.508617 48 H 3.199580 7.595503 5.774696 3.652750 2.478192 36 37 38 39 40 36 H 0.000000 37 H 2.263706 0.000000 38 H 4.686252 2.449371 0.000000 39 H 6.303972 4.943486 4.291451 0.000000 40 H 4.768678 4.285771 4.942301 2.466038 0.000000 41 H 8.176003 8.844862 10.138389 7.348754 5.423011 42 H 10.993687 12.213697 13.901000 11.567010 9.466494 43 H 9.610214 11.098932 13.062585 11.485927 9.182600 44 H 5.522601 6.719320 8.685097 7.983327 5.777390 45 H 4.826394 5.502875 7.206466 6.318683 4.272439 46 H 5.800079 6.802257 8.358600 6.287246 3.970721 47 H 5.429706 6.936729 8.818386 7.499581 5.132884 48 H 6.718222 8.072456 9.857064 7.990483 5.625062 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517424 0.000000 44 H 4.657501 6.246345 4.715462 0.000000 45 H 4.478292 7.181650 6.118512 1.767101 0.000000 46 H 3.371591 6.436954 6.187935 4.651613 4.331813 47 H 4.720295 6.816462 6.074748 4.766782 4.906346 48 H 3.315856 5.104034 4.705317 4.427657 4.776915 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389120 0.0704131 0.0657429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6404701515 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6006183132 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= -0.000004 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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1117. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2403 1380. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1117. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3007 1519. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000109 0.000005627 0.000002178 2 9 0.000002880 0.000004281 0.000002002 3 9 -0.000002724 -0.000002394 -0.000001251 4 8 -0.000001019 -0.000001310 -0.000000673 5 7 0.000004921 -0.000001204 0.000000091 6 7 0.000004610 -0.000003750 -0.000000947 7 7 0.000007373 -0.000003012 -0.000000314 8 7 -0.000001447 0.000001304 0.000000265 9 7 -0.000003596 -0.000007444 -0.000003265 10 6 0.000006134 -0.000004778 -0.000000945 11 6 0.000006248 -0.000000915 0.000000478 12 6 0.000003086 0.000000574 0.000000608 13 6 0.000000249 0.000000716 0.000000364 14 6 -0.000001115 0.000003182 0.000001106 15 6 -0.000004029 0.000003365 0.000000807 16 6 -0.000000897 0.000003130 0.000001153 17 6 -0.000000315 0.000004005 0.000001481 18 6 -0.000001104 0.000001705 0.000000496 19 6 -0.000003417 -0.000005732 -0.000002871 20 6 -0.000001603 -0.000000253 -0.000000321 21 6 -0.000000882 -0.000000077 -0.000000030 22 6 -0.000001237 -0.000001963 -0.000000941 23 6 -0.000002593 -0.000004019 -0.000001809 24 6 -0.000003438 -0.000004205 -0.000001856 25 6 -0.000002813 -0.000002375 -0.000001262 26 6 0.000000195 0.000000843 0.000000391 27 6 -0.000001203 -0.000000867 -0.000000532 28 6 -0.000001375 -0.000000706 -0.000000426 29 6 -0.000000024 0.000001009 0.000000387 30 6 0.000001393 0.000002750 0.000001168 31 6 0.000001366 0.000002685 0.000001192 32 1 0.000006563 -0.000006661 -0.000001775 33 1 0.000006805 0.000000913 0.000001188 34 1 -0.000001331 -0.000001188 -0.000000589 35 1 -0.000000126 0.000004748 0.000001805 36 1 0.000000105 0.000004826 0.000001879 37 1 0.000000119 0.000001527 0.000000609 38 1 -0.000000823 -0.000001715 -0.000000786 39 1 -0.000004445 -0.000005778 -0.000002792 40 1 -0.000003495 -0.000002495 -0.000001405 41 1 -0.000002294 -0.000002245 -0.000001150 42 1 -0.000000180 0.000001064 0.000000401 43 1 0.000002420 0.000004150 0.000001900 44 1 0.000004042 0.000002325 0.000001388 45 1 0.000003113 0.000000083 0.000000413 46 1 -0.000005022 0.000001764 0.000000060 47 1 -0.000004966 0.000005017 0.000001317 48 1 -0.000004218 0.000003493 0.000000815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007444 RMS 0.000002781 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 0.000000047 Search for a local minimum. Step number 101 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 101 DE= -1.09D-11 DEPred=-4.03D-12 R= 2.71D+00 Trust test= 2.71D+00 RLast= 5.85D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 Eigenvalues --- 0.00146 0.00234 0.00316 0.00372 0.00693 Eigenvalues --- 0.00858 0.01147 0.01368 0.01687 0.01767 Eigenvalues --- 0.01828 0.01900 0.01962 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02229 0.02238 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02291 Eigenvalues --- 0.02304 0.02312 0.02318 0.02331 0.02562 Eigenvalues --- 0.02599 0.02678 0.03183 0.03858 0.04738 Eigenvalues --- 0.04834 0.04984 0.05400 0.05460 0.05593 Eigenvalues --- 0.05697 0.05975 0.05996 0.06551 0.07030 Eigenvalues --- 0.07575 0.08321 0.08489 0.09612 0.12768 Eigenvalues --- 0.14816 0.15564 0.15863 0.15901 0.15992 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16014 Eigenvalues --- 0.16029 0.16085 0.16176 0.16507 0.17145 Eigenvalues --- 0.19225 0.19507 0.21054 0.22050 0.22270 Eigenvalues --- 0.22853 0.22917 0.23144 0.23652 0.24083 Eigenvalues --- 0.24327 0.24732 0.24953 0.25008 0.25085 Eigenvalues --- 0.25318 0.25652 0.25853 0.26568 0.26681 Eigenvalues --- 0.29546 0.30024 0.30581 0.31348 0.32565 Eigenvalues --- 0.33696 0.34126 0.34848 0.34950 0.34996 Eigenvalues --- 0.35055 0.35127 0.35375 0.35850 0.35951 Eigenvalues --- 0.35988 0.36003 0.36044 0.36063 0.36186 Eigenvalues --- 0.36412 0.36496 0.36638 0.37335 0.38548 Eigenvalues --- 0.39348 0.40411 0.41510 0.42398 0.42941 Eigenvalues --- 0.43265 0.43953 0.46126 0.46216 0.46933 Eigenvalues --- 0.47082 0.47340 0.47645 0.48024 0.48350 Eigenvalues --- 0.48843 0.49497 0.50768 0.52172 0.52851 Eigenvalues --- 0.53596 0.53798 0.54612 0.55788 0.60187 Eigenvalues --- 0.63664 0.67191 1.29086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-5.01869755D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.25902 0.74098 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001432 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 -0.00000 0.00000 -0.00000 0.00000 3.27146 R2 3.23498 -0.00000 -0.00000 0.00000 -0.00000 3.23498 R3 2.56207 0.00000 0.00000 -0.00000 -0.00000 2.56207 R4 2.53989 -0.00000 0.00000 0.00000 0.00000 2.53989 R5 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R6 1.83791 0.00000 -0.00000 0.00000 0.00000 1.83791 R7 2.54863 -0.00000 -0.00000 -0.00000 -0.00000 2.54863 R8 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R9 2.72579 0.00000 0.00000 -0.00000 0.00000 2.72579 R10 2.49241 -0.00000 -0.00000 0.00000 0.00000 2.49241 R11 2.56234 0.00000 -0.00000 -0.00000 -0.00000 2.56234 R12 2.49187 0.00000 0.00000 0.00000 0.00000 2.49187 R13 2.45953 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2.77040 R32 2.69667 -0.00000 0.00000 -0.00000 -0.00000 2.69667 R33 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R34 2.64236 0.00000 0.00000 0.00000 0.00000 2.64236 R35 2.60987 -0.00000 -0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 0.00000 -0.00000 -0.00000 -0.00000 2.04203 R37 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64087 -0.00000 -0.00000 -0.00000 -0.00000 2.64087 R40 2.61221 -0.00000 -0.00000 0.00000 0.00000 2.61221 R41 2.04143 -0.00000 -0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 -0.00000 0.00000 -0.00000 2.04024 R43 2.62874 0.00000 0.00000 -0.00000 -0.00000 2.62874 R44 2.62672 0.00000 0.00000 -0.00000 0.00000 2.62672 R45 2.61242 -0.00000 -0.00000 0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 -0.00000 0.00000 -0.00000 2.03736 R47 2.61186 -0.00000 -0.00000 0.00000 -0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 -0.00000 -0.00000 0.00000 -0.00000 2.04020 R50 2.60859 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.597098D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902566 8.103149 6.706893 2 9 0 -1.698135 11.030774 3.033319 3 9 0 2.321049 9.169917 -0.074338 4 8 0 1.177344 8.315340 4.492186 5 7 0 1.079673 11.286616 4.980818 6 7 0 2.365395 11.070310 5.325868 7 7 0 2.158762 13.024919 4.211949 8 7 0 -0.480472 7.326289 6.511770 9 7 0 3.576956 4.014963 12.028674 10 6 0 2.968347 12.140021 4.844473 11 6 0 0.977433 12.448238 4.315448 12 6 0 0.046914 10.313780 5.240814 13 6 0 0.063491 9.133607 4.239442 14 6 0 -1.258091 8.319204 4.395839 15 6 0 -1.262406 7.089519 3.487063 16 6 0 -1.427848 7.895334 5.824283 17 6 0 -2.170515 7.374861 8.072260 18 6 0 -0.877185 7.027854 7.795471 19 6 0 2.820679 4.525133 11.313133 20 6 0 0.069112 6.385340 8.712504 21 6 0 -0.209296 6.270912 10.078629 22 6 0 0.686422 5.659995 10.934119 23 6 0 1.889787 5.153209 10.432600 24 6 0 2.181286 5.264717 9.070406 25 6 0 1.275645 5.875375 8.223222 26 6 0 0.192689 9.629689 2.811837 27 6 0 1.221292 9.171731 1.994935 28 6 0 1.317608 9.628086 0.693556 29 6 0 0.423884 10.533473 0.153340 30 6 0 -0.604499 11.000359 0.960162 31 6 0 -0.698084 10.542388 2.259015 32 1 0 4.029014 12.289390 4.960852 33 1 0 0.037748 12.824086 3.946419 34 1 0 0.992101 7.854243 5.328243 35 1 0 -2.085125 8.974992 4.125265 36 1 0 -2.727351 7.232215 8.981981 37 1 0 -1.127438 6.672838 10.482555 38 1 0 0.464602 5.578206 11.988079 39 1 0 3.110543 4.872068 8.684003 40 1 0 1.494794 5.956481 7.169163 41 1 0 1.937709 8.464925 2.381625 42 1 0 0.534347 10.864935 -0.868189 43 1 0 -1.329097 11.713538 0.596347 44 1 0 -0.907556 10.831502 5.209363 45 1 0 0.199097 9.920989 6.243255 46 1 0 -0.411937 6.452174 3.721633 47 1 0 -2.177896 6.517989 3.627582 48 1 0 -1.197585 7.387344 2.442089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849411 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647109 4.215477 4.784506 0.000000 5 N 5.382567 3.402121 5.619255 3.012770 0.000000 6 N 6.201830 4.665792 5.725005 3.113897 1.348677 7 N 7.487697 4.499048 5.767116 4.818905 2.185701 8 N 2.551103 5.225469 7.390825 2.793796 4.523500 9 N 9.328389 12.568397 13.214907 9.002780 10.430035 10 C 7.364277 5.127061 5.782319 4.237922 2.077012 11 C 6.297078 3.288118 5.641180 4.141502 1.342585 12 C 3.966827 2.903844 5.893297 2.414969 1.442428 13 C 3.993452 2.856098 4.868940 1.405029 2.493534 14 C 2.844635 3.066384 5.789338 2.437343 3.822680 15 C 3.752982 3.991144 5.463770 2.909517 5.033117 16 C 1.731180 4.206365 7.104401 2.955995 4.301149 17 C 1.711879 6.243378 9.474357 4.990951 5.951686 18 C 2.538391 6.274983 8.760766 4.097609 5.467048 19 C 8.171609 11.458550 12.308458 7.974431 9.425867 20 C 3.975452 7.546943 9.488608 4.771181 6.242533 21 C 4.688220 8.631878 10.857698 6.108257 7.266802 22 C 6.059643 9.846523 11.669519 6.985010 8.200933 23 C 6.749051 10.107834 11.256806 6.767213 8.246023 24 C 6.283983 9.205636 9.944670 5.592343 7.362170 25 C 4.971889 7.896619 8.988680 4.459117 6.311348 26 C 5.204074 2.363748 3.615427 2.349602 2.869953 27 C 6.352214 3.613493 2.343365 2.640378 3.661734 28 C 7.503034 4.066538 1.344051 4.021512 4.603038 29 C 7.740853 3.611724 2.347415 4.930862 4.929689 30 C 6.833729 2.344130 3.602713 4.781159 4.368530 31 C 5.531116 1.355791 4.055043 3.669335 3.335042 32 H 8.283724 6.172498 6.164527 4.913730 3.115215 33 H 6.209099 2.657632 5.893462 4.682449 2.125889 34 H 4.138969 4.753356 5.717078 0.972583 3.451023 35 H 2.844842 2.359734 6.090076 3.348653 4.011425 36 H 2.442387 7.132665 10.547888 6.047980 6.851344 37 H 4.410498 8.649185 11.383121 6.625282 7.511817 38 H 6.753080 10.704935 12.721976 8.011761 9.059027 39 H 7.106781 9.642783 9.787918 5.758882 7.680133 40 H 4.915146 7.283436 7.967256 3.582066 5.776808 41 H 6.501314 4.497515 2.583741 2.248332 3.931154 42 H 8.764799 4.498138 2.587584 5.970553 5.889490 43 H 7.269765 2.557575 4.499266 5.745220 5.020760 44 H 3.696833 2.323767 6.411104 3.345478 2.051449 45 H 3.624888 3.890347 6.706622 2.569303 2.057693 46 H 4.223828 4.805377 5.409689 2.567284 5.213662 47 H 3.538366 4.576958 6.401363 3.903287 5.931511 48 H 4.648428 3.724873 4.678756 3.271751 5.180287 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850053 6.687982 0.000000 9 N 9.806805 12.012151 7.606828 0.000000 10 C 1.318929 1.355934 6.151930 10.862768 0.000000 11 C 2.201379 1.318640 5.760527 11.720559 2.082932 12 C 2.440272 3.587302 3.289159 9.910163 3.467998 13 C 3.198422 4.419640 2.953941 9.960778 4.224071 14 C 4.643619 5.818286 2.463278 10.008214 5.715129 15 C 5.691120 6.889036 3.133103 10.287441 6.726768 16 C 4.971678 6.463437 1.301527 8.865654 6.189016 17 C 6.463243 8.097395 2.300812 7.744389 7.715781 18 C 5.740620 7.617308 1.376348 6.843749 7.044910 19 C 8.882228 11.095553 6.465073 1.159408 9.992592 20 C 6.220223 8.288886 2.455740 5.377791 7.515556 21 C 7.228554 9.254309 3.729590 4.819511 8.481760 22 C 7.971383 10.079556 4.867787 3.501338 9.180507 23 C 7.830518 10.036566 5.070830 2.586426 9.011438 24 C 6.910888 9.155645 4.228671 3.501590 8.108501 25 C 6.047278 8.245373 2.849240 4.820646 7.316213 26 C 3.621656 4.165735 4.410022 11.310548 4.258833 27 C 4.001086 4.543243 5.167538 11.524640 4.470214 28 C 4.963485 4.962369 6.510220 12.848996 5.124927 29 C 5.550920 5.068473 7.178685 13.908861 5.573331 30 C 5.280583 4.723195 6.658418 13.740171 5.399253 31 C 4.366828 4.258929 5.336344 12.503179 4.762325 32 H 2.094521 2.144691 6.882818 10.891493 1.077437 33 H 3.224369 2.146985 6.088953 12.467939 3.140519 34 H 3.497004 5.416927 1.961617 8.143545 4.744205 35 H 5.063491 5.866856 3.314897 10.914437 6.006018 36 H 7.350796 8.954481 3.340548 7.705669 8.581755 37 H 7.624242 9.511495 4.075868 5.620152 8.857399 38 H 8.840887 10.899170 5.825712 3.483120 10.017847 39 H 7.088760 9.347413 4.861809 3.484106 8.221031 40 H 5.505173 7.690824 2.492030 5.632028 6.768434 41 H 3.954683 4.918587 4.919572 10.749645 4.542485 42 H 6.462295 5.754308 8.247161 14.916725 6.339142 43 H 6.035842 5.192058 7.413525 14.629953 6.057763 44 H 3.283720 3.899772 3.763666 10.633864 4.107066 45 H 2.618280 4.195339 2.695622 8.930966 3.814373 46 H 5.622661 7.074593 2.924660 9.531957 6.711087 47 H 6.652015 7.841443 3.442839 10.486268 7.718283 48 H 5.880072 6.795566 4.132829 11.228170 6.761240 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439163 1.547847 0.000000 14 C 4.696057 2.528905 1.560222 0.000000 15 C 5.866768 3.896899 2.549975 1.529057 0.000000 16 C 5.365714 2.892099 2.503823 1.499645 2.477762 17 C 7.054244 4.644494 4.772260 3.903892 4.682960 18 C 6.703038 4.263513 4.238444 3.656524 4.326034 19 C 10.730365 8.836021 8.881285 8.881459 9.192118 20 C 7.544393 5.242687 5.249885 4.912728 5.438202 21 C 8.531232 6.309903 6.508882 6.131034 6.725169 22 C 9.485343 7.381084 7.567874 7.321313 7.829439 23 C 9.563963 7.548663 7.585126 7.508339 7.869314 24 C 8.698382 6.686880 6.541528 6.558261 6.809012 25 C 7.652591 5.486709 5.287334 5.200095 5.508816 26 C 3.289512 2.527679 1.516853 2.516186 3.004279 27 C 4.022406 3.635818 2.525820 3.555064 3.568026 28 C 4.602943 4.770995 3.793498 4.696200 4.572141 29 C 4.614747 5.106150 4.334252 5.072556 5.081152 30 C 3.982061 4.384029 3.832056 4.406773 4.702419 31 C 3.266273 3.081949 2.546910 3.134034 3.707946 32 H 3.123128 4.454047 5.119060 6.635895 7.563719 33 H 1.077244 2.824390 3.702183 4.709049 5.898022 34 H 4.704334 2.636351 1.919525 2.479704 3.009576 35 H 4.634530 2.753615 2.157486 1.089612 2.153875 36 H 7.918892 5.584705 5.822008 4.936899 5.688634 37 H 8.707406 6.489331 6.815435 6.306798 7.009190 38 H 10.311624 8.253830 8.534819 8.253657 8.805333 39 H 9.001821 7.131171 6.870180 7.025387 7.144786 40 H 7.110151 4.980054 4.552584 4.566417 4.737487 41 H 4.530848 3.894654 2.722372 3.780401 3.654376 42 H 5.438132 6.153153 5.413603 6.115846 6.037409 43 H 4.437520 5.042202 4.676269 5.095359 5.453645 44 H 2.639337 1.086296 2.183238 2.663896 4.134571 45 H 3.272496 1.087351 2.157227 2.846412 4.213052 46 H 6.183505 4.174979 2.772046 2.157853 1.088361 47 H 6.752564 4.686185 3.498521 2.163478 1.088354 48 H 5.818317 4.236232 2.805392 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715939 6.598199 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714136 3.015062 2.496367 3.708436 1.398893 22 C 5.964671 4.392390 3.763910 2.446757 2.417182 23 C 6.305754 5.195478 4.257332 1.427017 2.791368 24 C 5.521169 4.938338 3.753446 2.446555 2.417678 25 C 4.140534 3.761286 2.479084 3.709155 1.398279 26 C 3.835225 6.192013 5.722829 10.258404 6.734904 27 C 4.828150 7.187975 6.530393 10.534597 7.363235 28 C 6.071599 8.466953 7.874993 11.877490 8.739432 29 C 6.522904 8.911624 8.507897 12.899061 9.517992 30 C 5.829130 8.135022 7.910537 12.682445 9.047152 31 C 4.500064 6.781969 6.560211 11.426552 7.714736 32 H 7.059078 8.501037 7.732374 10.104219 8.038254 33 H 5.474206 7.182830 7.017735 11.440534 8.010868 34 H 2.470606 4.214449 3.203804 7.088412 3.803000 35 H 2.117625 4.259869 4.326763 9.774130 5.691204 36 H 3.478433 1.076107 2.207416 6.598727 2.934284 37 H 4.825375 2.718523 2.721963 4.570572 2.155799 38 H 6.851484 5.050292 4.634634 2.667511 3.396655 39 H 6.157527 5.876034 4.619403 2.667716 3.397220 40 H 3.756287 4.032602 2.677011 4.580308 2.144386 41 H 4.848020 7.102751 6.268854 9.801706 6.920719 42 H 7.580100 9.971386 9.579907 13.921387 10.586449 43 H 6.474546 8.684548 8.601584 13.555195 9.809011 44 H 3.044653 4.662576 4.599632 9.535515 5.744061 45 H 2.631684 3.929769 3.455139 7.854401 4.314499 46 H 2.745163 4.782458 4.140533 8.473144 5.014446 47 H 2.699102 4.526527 4.395806 9.382160 5.560852 48 H 3.427872 5.713630 5.374996 10.150572 6.475078 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015562 9.053933 8.999724 7.885251 6.674635 27 C 8.706747 9.619116 9.369610 8.139327 7.047019 28 C 10.083732 11.000603 10.733168 9.484542 8.413113 29 C 10.820430 11.834058 11.694414 10.505348 9.356622 30 C 10.279606 11.387089 11.407792 10.316698 9.085838 31 C 8.923608 10.050474 10.126589 9.085132 7.826134 32 H 8.965321 9.528994 9.243452 8.345572 7.704783 33 H 8.978259 10.028606 10.214840 9.380515 8.252759 34 H 5.149413 6.027770 5.844304 4.703572 3.518127 35 H 6.802450 8.064191 8.377854 7.511513 6.139679 36 H 2.909870 4.235158 5.267307 5.289006 4.294265 37 H 1.080595 2.125993 3.378670 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399719 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286567 9.087272 8.705628 7.418926 6.424045 42 H 11.894994 12.899962 12.734554 11.526080 10.397067 43 H 10.990441 12.148137 12.253612 11.212483 9.951787 44 H 6.707928 7.877695 8.206726 7.445649 6.197815 45 H 5.310361 6.355923 6.568163 5.796786 4.631006 46 H 6.362807 7.338521 7.212650 6.061702 4.841997 47 H 6.749255 7.894679 8.044684 7.085019 5.784446 48 H 7.780737 8.868359 8.852767 7.736724 6.467180 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390002 2.373276 2.711019 2.385951 1.380404 32 H 5.139034 5.138071 5.713500 6.260382 6.255923 33 H 3.393443 4.306828 4.736410 4.447860 3.557554 34 H 3.181755 3.591552 4.973208 5.854978 5.614919 35 H 2.709641 3.938198 4.876653 4.949766 4.038842 36 H 7.234997 8.256653 9.528897 9.938486 9.113452 37 H 8.326200 9.154272 10.513622 11.135699 10.472673 38 H 10.034533 10.646545 12.028940 12.830331 12.335221 39 H 8.101306 8.173127 9.470035 10.584983 10.536376 40 H 5.845872 6.097972 7.446177 8.444968 8.270395 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898797 4.197545 5.176107 5.236882 4.263340 45 H 3.443766 4.433339 5.668864 6.124765 5.451778 46 H 3.360044 3.611774 4.716671 5.485282 5.324358 47 H 3.995971 4.611113 5.522659 5.913014 5.448151 48 H 2.664147 3.038905 3.795324 4.214933 3.949903 31 32 33 34 35 31 C 0.000000 32 H 5.718163 0.000000 33 H 2.931710 4.152732 0.000000 34 H 4.416221 5.387797 5.245910 0.000000 35 H 2.804193 7.004723 4.399330 3.488919 0.000000 36 H 7.763597 9.348421 8.016962 5.250814 5.199752 37 H 9.098591 9.414025 9.050779 5.696938 6.828779 38 H 10.984062 10.350215 10.832972 7.057763 8.936616 39 H 9.377560 8.349977 9.753019 4.964100 8.038100 40 H 7.067446 7.169703 7.724834 2.691317 5.585029 41 H 3.358316 5.064830 5.006068 3.154309 4.414028 42 H 3.376734 6.944026 5.221622 6.904316 5.947109 43 H 2.129375 6.934686 3.784780 6.532454 4.530394 44 H 2.971872 5.153341 2.541460 3.533681 2.451238 45 H 4.131009 4.682110 3.705330 2.395317 3.255528 46 H 4.353272 7.438467 6.391714 2.553098 3.054028 47 H 4.500956 8.579768 6.691607 3.837539 2.508617 48 H 3.199581 7.595496 5.774705 3.652752 2.478191 36 37 38 39 40 36 H 0.000000 37 H 2.263701 0.000000 38 H 4.686249 2.449370 0.000000 39 H 6.303975 4.943485 4.291451 0.000000 40 H 4.768681 4.285771 4.942301 2.466037 0.000000 41 H 8.176005 8.844872 10.138400 7.348751 5.423005 42 H 10.993689 12.213706 13.901007 11.567006 9.466489 43 H 9.610215 11.098938 13.062588 11.485918 9.182591 44 H 5.522605 6.719329 8.685098 7.983301 5.777363 45 H 4.826409 5.502894 7.206473 6.318653 4.272406 46 H 5.800075 6.802257 8.358604 6.287266 3.970743 47 H 5.429698 6.936721 8.818384 7.499603 5.132908 48 H 6.718217 8.072455 9.857066 7.990499 5.625078 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657502 6.246347 4.715464 0.000000 45 H 4.478290 7.181649 6.118512 1.767101 0.000000 46 H 3.371590 6.436954 6.187936 4.651612 4.331814 47 H 4.720294 6.816463 6.074749 4.766780 4.906348 48 H 3.315856 5.104034 4.705318 4.427657 4.776917 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389121 0.0704131 0.0657429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6404956190 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6006437793 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= 0.000002 -0.000006 0.000007 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 203. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 2938 2486. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 203. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1211 313. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000126 0.000005651 0.000002186 2 9 0.000002894 0.000004272 0.000001985 3 9 -0.000002695 -0.000002399 -0.000001277 4 8 -0.000001069 -0.000001321 -0.000000624 5 7 0.000004728 -0.000001211 0.000000069 6 7 0.000004553 -0.000003734 -0.000000855 7 7 0.000007353 -0.000003089 -0.000000297 8 7 -0.000001442 0.000001269 0.000000276 9 7 -0.000003633 -0.000007428 -0.000003306 10 6 0.000006209 -0.000004649 -0.000001020 11 6 0.000006374 -0.000000954 0.000000463 12 6 0.000003148 0.000000577 0.000000600 13 6 0.000000261 0.000000799 0.000000289 14 6 -0.000001125 0.000003169 0.000001094 15 6 -0.000004027 0.000003378 0.000000806 16 6 -0.000000925 0.000003139 0.000001094 17 6 -0.000000271 0.000004013 0.000001501 18 6 -0.000001108 0.000001677 0.000000549 19 6 -0.000003211 -0.000005869 -0.000002671 20 6 -0.000001623 -0.000000244 -0.000000293 21 6 -0.000000869 -0.000000046 -0.000000118 22 6 -0.000001378 -0.000001876 -0.000000909 23 6 -0.000002666 -0.000003981 -0.000001838 24 6 -0.000003433 -0.000004205 -0.000002031 25 6 -0.000002893 -0.000002355 -0.000001269 26 6 0.000000152 0.000000881 0.000000326 27 6 -0.000001291 -0.000000833 -0.000000432 28 6 -0.000001335 -0.000000740 -0.000000420 29 6 -0.000000066 0.000001052 0.000000361 30 6 0.000001337 0.000002741 0.000001264 31 6 0.000001480 0.000002579 0.000001206 32 1 0.000006555 -0.000006659 -0.000001751 33 1 0.000006827 0.000000885 0.000001179 34 1 -0.000001311 -0.000001173 -0.000000619 35 1 -0.000000113 0.000004726 0.000001817 36 1 0.000000119 0.000004820 0.000001873 37 1 0.000000150 0.000001553 0.000000613 38 1 -0.000000795 -0.000001707 -0.000000757 39 1 -0.000004422 -0.000005821 -0.000002788 40 1 -0.000003502 -0.000002517 -0.000001400 41 1 -0.000002276 -0.000002239 -0.000001153 42 1 -0.000000170 0.000001064 0.000000378 43 1 0.000002415 0.000004149 0.000001887 44 1 0.000004054 0.000002325 0.000001399 45 1 0.000003117 0.000000074 0.000000407 46 1 -0.000005025 0.000001760 0.000000057 47 1 -0.000004968 0.000005016 0.000001317 48 1 -0.000004212 0.000003484 0.000000829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007428 RMS 0.000002781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000051 RMS 0.000000012 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= -1.00D-11 DEPred=-1.60D-11 R= 6.26D-01 Trust test= 6.26D-01 RLast= 4.39D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 Eigenvalues --- 0.00200 0.00227 0.00291 0.00356 0.00690 Eigenvalues --- 0.00870 0.01138 0.01364 0.01688 0.01758 Eigenvalues --- 0.01824 0.01893 0.01961 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02241 Eigenvalues --- 0.02253 0.02257 0.02273 0.02282 0.02290 Eigenvalues --- 0.02303 0.02312 0.02318 0.02331 0.02560 Eigenvalues --- 0.02599 0.02668 0.03184 0.03829 0.04738 Eigenvalues --- 0.04822 0.04976 0.05381 0.05453 0.05594 Eigenvalues --- 0.05697 0.05957 0.05986 0.06547 0.06927 Eigenvalues --- 0.07550 0.08275 0.08517 0.09611 0.12770 Eigenvalues --- 0.14805 0.15517 0.15879 0.15902 0.15992 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16021 Eigenvalues --- 0.16029 0.16088 0.16176 0.16506 0.17145 Eigenvalues --- 0.19226 0.19537 0.21168 0.22051 0.22241 Eigenvalues --- 0.22867 0.22886 0.23123 0.23651 0.24118 Eigenvalues --- 0.24341 0.24729 0.24951 0.25005 0.25069 Eigenvalues --- 0.25335 0.25649 0.25838 0.26519 0.26655 Eigenvalues --- 0.29458 0.30060 0.30548 0.31285 0.32519 Eigenvalues --- 0.33777 0.34313 0.34816 0.34952 0.34994 Eigenvalues --- 0.35053 0.35149 0.35370 0.35853 0.35950 Eigenvalues --- 0.35986 0.36005 0.36048 0.36062 0.36183 Eigenvalues --- 0.36411 0.36497 0.36669 0.37336 0.38490 Eigenvalues --- 0.39368 0.40749 0.41570 0.42407 0.42944 Eigenvalues --- 0.43251 0.43943 0.46130 0.46212 0.46999 Eigenvalues --- 0.47060 0.47347 0.47644 0.48031 0.48342 Eigenvalues --- 0.48842 0.49539 0.50765 0.52193 0.52953 Eigenvalues --- 0.53554 0.53850 0.54609 0.55769 0.60203 Eigenvalues --- 0.63690 0.67284 1.29148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-2.72263974D-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= 2.00226550D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001155 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 -0.00000 0.00000 -0.00000 -0.00000 3.27146 R2 3.23498 -0.00000 0.00000 0.00000 0.00000 3.23498 R3 2.56207 -0.00000 0.00000 0.00000 0.00000 2.56207 R4 2.53989 0.00000 0.00000 0.00000 0.00000 2.53989 R5 2.65512 0.00000 0.00000 -0.00000 -0.00000 2.65512 R6 1.83791 -0.00000 0.00000 0.00000 0.00000 1.83791 R7 2.54863 -0.00000 0.00000 0.00000 0.00000 2.54863 R8 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R9 2.72579 -0.00000 0.00000 -0.00000 -0.00000 2.72579 R10 2.49241 0.00000 0.00000 0.00000 0.00000 2.49241 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49187 -0.00000 0.00000 -0.00000 -0.00000 2.49187 R13 2.45953 -0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60092 0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19096 -0.00000 0.00000 -0.00000 -0.00000 2.19096 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92501 -0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05480 -0.00000 0.00000 -0.00000 -0.00000 2.05480 R21 2.94839 0.00000 0.00000 0.00000 0.00000 2.94839 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 -0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05907 -0.00000 0.00000 -0.00000 -0.00000 2.05907 R26 2.05670 -0.00000 0.00000 -0.00000 -0.00000 2.05670 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58397 0.00000 0.00000 -0.00000 -0.00000 2.58397 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69667 -0.00000 0.00000 -0.00000 -0.00000 2.69667 R33 2.64352 -0.00000 0.00000 -0.00000 -0.00000 2.64352 R34 2.64236 0.00000 0.00000 0.00000 0.00000 2.64236 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R38 2.04119 -0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64087 -0.00000 0.00000 0.00000 0.00000 2.64087 R40 2.61221 -0.00000 0.00000 -0.00000 -0.00000 2.61221 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62874 -0.00000 0.00000 -0.00000 -0.00000 2.62874 R44 2.62672 -0.00000 0.00000 -0.00000 -0.00000 2.62672 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85433 0.00000 0.00000 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-0.00917 -0.00000 0.00000 -0.00000 -0.00000 -0.00917 D103 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D104 3.13876 -0.00000 0.00000 -0.00000 -0.00000 3.13875 D105 0.02865 -0.00000 0.00000 0.00000 0.00000 0.02865 D106 -3.13394 0.00000 0.00000 0.00000 0.00000 -3.13394 D107 -3.11940 0.00000 0.00000 0.00000 0.00000 -3.11940 D108 0.00120 0.00000 0.00000 0.00000 0.00000 0.00120 D109 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D110 -0.00129 -0.00000 0.00000 0.00000 0.00000 -0.00129 D111 0.00109 0.00000 0.00000 -0.00000 -0.00000 0.00109 D112 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D113 -3.13827 0.00000 0.00000 0.00000 0.00000 -3.13827 D114 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D115 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14157 0.00000 0.00000 -0.00000 -0.00000 -3.14157 D117 -0.00453 0.00000 0.00000 -0.00000 -0.00000 -0.00453 D118 3.13423 0.00000 0.00000 -0.00000 -0.00000 3.13423 D119 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12265 -0.00000 0.00000 -0.00000 -0.00000 3.12265 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.447311D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902562 8.103158 6.706896 2 9 0 -1.698139 11.030768 3.033314 3 9 0 2.321056 9.169921 -0.074334 4 8 0 1.177345 8.315346 4.492189 5 7 0 1.079667 11.286620 4.980820 6 7 0 2.365387 11.070319 5.325880 7 7 0 2.158757 13.024922 4.211951 8 7 0 -0.480471 7.326287 6.511769 9 7 0 3.576953 4.014950 12.028668 10 6 0 2.968340 12.140029 4.844485 11 6 0 0.977429 12.448238 4.315444 12 6 0 0.046908 10.313783 5.240813 13 6 0 0.063491 9.133609 4.239442 14 6 0 -1.258090 8.319202 4.395838 15 6 0 -1.262399 7.089516 3.487064 16 6 0 -1.427847 7.895335 5.824282 17 6 0 -2.170511 7.374870 8.072263 18 6 0 -0.877183 7.027857 7.795471 19 6 0 2.820677 4.525122 11.313128 20 6 0 0.069114 6.385340 8.712503 21 6 0 -0.209286 6.270927 10.078631 22 6 0 0.686430 5.660007 10.934120 23 6 0 1.889786 5.153202 10.432596 24 6 0 2.181277 5.264696 9.070399 25 6 0 1.275637 5.875358 8.223217 26 6 0 0.192689 9.629689 2.811837 27 6 0 1.221295 9.171734 1.994937 28 6 0 1.317612 9.628087 0.693558 29 6 0 0.423886 10.533471 0.153338 30 6 0 -0.604500 11.000354 0.960158 31 6 0 -0.698085 10.542384 2.259012 32 1 0 4.029005 12.289401 4.960872 33 1 0 0.037745 12.824083 3.946406 34 1 0 0.992102 7.854247 5.328245 35 1 0 -2.085125 8.974987 4.125262 36 1 0 -2.727345 7.232229 8.981986 37 1 0 -1.127421 6.672867 10.482560 38 1 0 0.464618 5.578229 11.988082 39 1 0 3.110527 4.872033 8.683993 40 1 0 1.494780 5.956453 7.169155 41 1 0 1.937714 8.464931 2.381629 42 1 0 0.534350 10.864931 -0.868191 43 1 0 -1.329100 11.713530 0.596341 44 1 0 -0.907563 10.831503 5.209359 45 1 0 0.199088 9.920993 6.243255 46 1 0 -0.411929 6.452174 3.721637 47 1 0 -2.177889 6.517983 3.627582 48 1 0 -1.197577 7.387340 2.442090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849406 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647106 4.215477 4.784506 0.000000 5 N 5.382557 3.402124 5.619256 3.012768 0.000000 6 N 6.201817 4.665798 5.725014 3.113898 1.348677 7 N 7.487687 4.499054 5.767114 4.818901 2.185701 8 N 2.551103 5.225471 7.390824 2.793796 4.523502 9 N 9.328388 12.568401 13.214902 9.002780 10.430043 10 C 7.364264 5.127068 5.782326 4.237921 2.077012 11 C 6.297070 3.288121 5.641174 4.141498 1.342585 12 C 3.966817 2.903844 5.893297 2.414969 1.442428 13 C 3.993448 2.856098 4.868940 1.405029 2.493534 14 C 2.844636 3.066384 5.789338 2.437343 3.822680 15 C 3.752988 3.991144 5.463771 2.909517 5.033117 16 C 1.731180 4.206365 7.104401 2.955995 4.301148 17 C 1.711879 6.243375 9.474356 4.990948 5.951677 18 C 2.538391 6.274983 8.760764 4.097607 5.467046 19 C 8.171609 11.458554 12.308454 7.974430 9.425874 20 C 3.975452 7.546945 9.488606 4.771179 6.242534 21 C 4.688220 8.631875 10.857692 6.108251 7.266791 22 C 6.059644 9.846522 11.669513 6.985005 8.200926 23 C 6.749051 10.107837 11.256802 6.767213 8.246028 24 C 6.283983 9.205643 9.944670 5.592348 7.362186 25 C 4.971889 7.896626 8.988681 4.459123 6.311363 26 C 5.204071 2.363748 3.615427 2.349602 2.869954 27 C 6.352213 3.613493 2.343365 2.640378 3.661735 28 C 7.503033 4.066538 1.344051 4.021513 4.603039 29 C 7.740852 3.611724 2.347415 4.930862 4.929692 30 C 6.833727 2.344130 3.602713 4.781159 4.368534 31 C 5.531113 1.355791 4.055043 3.669335 3.335045 32 H 8.283710 6.172505 6.164539 4.913730 3.115215 33 H 6.209093 2.657632 5.893450 4.682443 2.125889 34 H 4.138966 4.753356 5.717077 0.972583 3.451023 35 H 2.844841 2.359734 6.090077 3.348653 4.011426 36 H 2.442388 7.132662 10.547887 6.047977 6.851333 37 H 4.410499 8.649178 11.383113 6.625272 7.511797 38 H 6.753080 10.704932 12.721968 8.011754 9.059014 39 H 7.106780 9.642794 9.787921 5.758890 7.680157 40 H 4.915144 7.283446 7.967260 3.582079 5.776834 41 H 6.501313 4.497515 2.583741 2.248332 3.931154 42 H 8.764798 4.498138 2.587584 5.970553 5.889493 43 H 7.269762 2.557575 4.499266 5.745220 5.020763 44 H 3.696824 2.323766 6.411103 3.345478 2.051449 45 H 3.624875 3.890347 6.706622 2.569304 2.057693 46 H 4.223834 4.805378 5.409690 2.567285 5.213662 47 H 3.538376 4.576958 6.401363 3.903288 5.931511 48 H 4.648434 3.724873 4.678756 3.271751 5.180287 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850053 6.687984 0.000000 9 N 9.806808 12.012158 7.606828 0.000000 10 C 1.318929 1.355934 6.151930 10.862772 0.000000 11 C 2.201379 1.318640 5.760529 11.720568 2.082932 12 C 2.440272 3.587302 3.289162 9.910171 3.467998 13 C 3.198424 4.419639 2.953942 9.960780 4.224072 14 C 4.643620 5.818286 2.463277 10.008213 5.715130 15 C 5.691122 6.889036 3.133099 10.287433 6.726770 16 C 4.971675 6.463436 1.301527 8.865653 6.189013 17 C 6.463229 8.097385 2.300812 7.744388 7.715768 18 C 5.740613 7.617305 1.376347 6.843749 7.044904 19 C 8.882231 11.095559 6.465072 1.159408 9.992595 20 C 6.220218 8.288886 2.455740 5.377791 7.515552 21 C 7.228537 9.254297 3.729589 4.819511 8.481742 22 C 7.971369 10.079547 4.867786 3.501338 9.180493 23 C 7.830518 10.036570 5.070829 2.586425 9.011438 24 C 6.910903 9.155661 4.228671 3.501590 8.108516 25 C 6.047292 8.245388 2.849240 4.820646 7.316227 26 C 3.621663 4.165735 4.410023 11.310549 4.258838 27 C 4.001094 4.543242 5.167538 11.524639 4.470220 28 C 4.963494 4.962369 6.510220 12.848994 5.124935 29 C 5.550930 5.068476 7.178685 13.908860 5.573341 30 C 5.280592 4.723200 6.658418 13.740172 5.399263 31 C 4.366836 4.258933 5.336345 12.503181 4.762332 32 H 2.094521 2.144691 6.882817 10.891494 1.077437 33 H 3.224369 2.146985 6.088957 12.467950 3.140519 34 H 3.497004 5.416925 1.961617 8.143545 4.744204 35 H 5.063493 5.866858 3.314897 10.914437 6.006020 36 H 7.350780 8.954469 3.340548 7.705669 8.581739 37 H 7.624214 9.511472 4.075866 5.620152 8.857370 38 H 8.840866 10.899154 5.825711 3.483120 10.017825 39 H 7.088787 9.347439 4.861810 3.484106 8.221059 40 H 5.505202 7.690850 2.492031 5.632028 6.768463 41 H 3.954689 4.918583 4.919571 10.749641 4.542488 42 H 6.462306 5.754312 8.247161 14.916724 6.339152 43 H 6.035851 5.192064 7.413525 14.629956 6.057773 44 H 3.283719 3.899772 3.763671 10.633873 4.107066 45 H 2.618278 4.195339 2.695626 8.930975 3.814372 46 H 5.622663 7.074592 2.924655 9.531946 6.711088 47 H 6.652017 7.841443 3.442835 10.486259 7.718285 48 H 5.880076 6.795566 4.132826 11.228162 6.761244 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439161 1.547847 0.000000 14 C 4.696057 2.528904 1.560222 0.000000 15 C 5.866767 3.896899 2.549975 1.529057 0.000000 16 C 5.365713 2.892098 2.503823 1.499645 2.477762 17 C 7.054238 4.644488 4.772257 3.903893 4.682963 18 C 6.703037 4.263512 4.238443 3.656524 4.326033 19 C 10.730373 8.836028 8.881287 8.881457 9.192111 20 C 7.544395 5.242689 5.249885 4.912727 5.438199 21 C 8.531224 6.309897 6.508877 6.131032 6.725168 22 C 9.485338 7.381082 7.567871 7.321312 7.829436 23 C 9.563969 7.548669 7.585127 7.508337 7.869308 24 C 8.698398 6.686893 6.541533 6.558260 6.809002 25 C 7.652606 5.486723 5.287340 5.200094 5.508807 26 C 3.289509 2.527679 1.516853 2.516186 3.004279 27 C 4.022401 3.635818 2.525820 3.555065 3.568026 28 C 4.602938 4.770995 3.793498 4.696200 4.572142 29 C 4.614745 5.106150 4.334252 5.072556 5.081152 30 C 3.982061 4.384030 3.832056 4.406773 4.702419 31 C 3.266273 3.081949 2.546910 3.134034 3.707946 32 H 3.123128 4.454047 5.119062 6.635897 7.563722 33 H 1.077244 2.824390 3.702179 4.709047 5.898019 34 H 4.704332 2.636352 1.919526 2.479703 3.009574 35 H 4.634531 2.753615 2.157487 1.089612 2.153875 36 H 7.918883 5.584697 5.822004 4.936900 5.688638 37 H 8.707389 6.489316 6.815427 6.306796 7.009192 38 H 10.311613 8.253823 8.534814 8.253655 8.805332 39 H 9.001845 7.131192 6.870189 7.025387 7.144773 40 H 7.110176 4.980076 4.552596 4.566417 4.737474 41 H 4.530842 3.894654 2.722372 3.780401 3.654378 42 H 5.438130 6.153153 5.413603 6.115846 6.037409 43 H 4.437522 5.042203 4.676269 5.095359 5.453645 44 H 2.639339 1.086296 2.183238 2.663896 4.134571 45 H 3.272497 1.087351 2.157227 2.846411 4.213051 46 H 6.183503 4.174979 2.772046 2.157853 1.088361 47 H 6.752563 4.686185 3.498521 2.163478 1.088354 48 H 5.818316 4.236232 2.805392 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715939 6.598199 5.684343 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714135 3.015063 2.496367 3.708436 1.398893 22 C 5.964671 4.392390 3.763910 2.446757 2.417182 23 C 6.305754 5.195478 4.257332 1.427017 2.791367 24 C 5.521169 4.938337 3.753446 2.446555 2.417678 25 C 4.140534 3.761285 2.479084 3.709155 1.398279 26 C 3.835224 6.192011 5.722828 10.258405 6.734904 27 C 4.828150 7.187973 6.530391 10.534595 7.363233 28 C 6.071598 8.466952 7.874992 11.877488 8.739430 29 C 6.522904 8.911623 8.507896 12.899060 9.517991 30 C 5.829129 8.135021 7.910537 12.682446 9.047152 31 C 4.500064 6.781966 6.560210 11.426554 7.714736 32 H 7.059075 8.501022 7.732366 10.104219 8.038247 33 H 5.474207 7.182827 7.017737 11.440544 8.010872 34 H 2.470606 4.214446 3.203803 7.088412 3.802999 35 H 2.117625 4.259869 4.326763 9.774130 5.691204 36 H 3.478433 1.076107 2.207416 6.598727 2.934284 37 H 4.825374 2.718525 2.721963 4.570572 2.155799 38 H 6.851483 5.050293 4.634634 2.667511 3.396655 39 H 6.157527 5.876033 4.619402 2.667716 3.397220 40 H 3.756287 4.032600 2.677010 4.580308 2.144386 41 H 4.848020 7.102750 6.268852 9.801703 6.920717 42 H 7.580100 9.971385 9.579906 13.921386 10.586448 43 H 6.474545 8.684547 8.601583 13.555197 9.809011 44 H 3.044653 4.662571 4.599633 9.535524 5.744065 45 H 2.631681 3.929760 3.455137 7.854410 4.314501 46 H 2.745163 4.782460 4.140531 8.473134 5.014440 47 H 2.699102 4.526533 4.395806 9.382152 5.560849 48 H 3.427872 5.713633 5.374995 10.150565 6.475074 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015557 9.053929 8.999725 7.885255 6.674640 27 C 8.706741 9.619111 9.369609 8.139329 7.047022 28 C 10.083726 11.000598 10.733166 9.484544 8.413115 29 C 10.820426 11.834054 11.694413 10.505351 9.356625 30 C 10.279602 11.387086 11.407793 10.316702 9.085842 31 C 8.923604 10.050472 10.126591 9.085137 7.826139 32 H 8.965300 9.528975 9.243450 8.345586 7.704796 33 H 8.978255 10.028605 10.214849 9.380532 8.252774 34 H 5.149408 6.027765 5.844303 4.703577 3.518133 35 H 6.802450 8.064190 8.377854 7.511514 6.139680 36 H 2.909871 4.235159 5.267306 5.289005 4.294263 37 H 1.080595 2.125994 3.378671 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399719 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286561 9.087266 8.705625 7.418927 6.424047 42 H 11.894989 12.899957 12.734553 11.526083 10.397069 43 H 10.990438 12.148135 12.253614 11.212488 9.951791 44 H 6.707925 7.877695 8.206733 7.445664 6.197829 45 H 5.310354 6.355920 6.568171 5.796803 4.631023 46 H 6.362805 7.338517 7.212641 6.061690 4.841985 47 H 6.749257 7.894678 8.044677 7.085007 5.784434 48 H 7.780736 8.868355 8.852761 7.736715 6.467171 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390002 2.373276 2.711019 2.385951 1.380404 32 H 5.139041 5.138079 5.713512 6.260396 6.255935 33 H 3.393435 4.306817 4.736398 4.447850 3.557547 34 H 3.181755 3.591551 4.973207 5.854978 5.614919 35 H 2.709641 3.938199 4.876654 4.949766 4.038842 36 H 7.234995 8.256651 9.528896 9.938485 9.113450 37 H 8.326192 9.154263 10.513614 11.135692 10.472666 38 H 10.034527 10.646538 12.028933 12.830325 12.335216 39 H 8.101314 8.173132 9.470040 10.584989 10.536383 40 H 5.845881 6.097980 7.446184 8.444974 8.270403 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140641 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898796 4.197544 5.176106 5.236881 4.263339 45 H 3.443767 4.433340 5.668865 6.124765 5.451778 46 H 3.360045 3.611775 4.716673 5.485283 5.324359 47 H 3.995972 4.611114 5.522659 5.913014 5.448151 48 H 2.664148 3.038906 3.795324 4.214934 3.949903 31 32 33 34 35 31 C 0.000000 32 H 5.718173 0.000000 33 H 2.931704 4.152732 0.000000 34 H 4.416221 5.387796 5.245907 0.000000 35 H 2.804193 7.004725 4.399330 3.488919 0.000000 36 H 7.763595 9.348402 8.016959 5.250811 5.199753 37 H 9.098584 9.413991 9.050766 5.696929 6.828777 38 H 10.984057 10.350187 10.832967 7.057756 8.936615 39 H 9.377569 8.350005 9.753042 4.964108 8.038101 40 H 7.067456 7.169732 7.724856 2.691330 5.585030 41 H 3.358316 5.064837 5.006058 3.154308 4.414028 42 H 3.376734 6.944041 5.221612 6.904316 5.947109 43 H 2.129375 6.934699 3.784775 6.532455 4.530394 44 H 2.971871 5.153340 2.541462 3.533683 2.451239 45 H 4.131009 4.682107 3.705331 2.395319 3.255527 46 H 4.353272 7.438470 6.391710 2.553096 3.054028 47 H 4.500956 8.579771 6.691604 3.837538 2.508617 48 H 3.199581 7.595501 5.774700 3.652750 2.478191 36 37 38 39 40 36 H 0.000000 37 H 2.263706 0.000000 38 H 4.686251 2.449370 0.000000 39 H 6.303973 4.943485 4.291451 0.000000 40 H 4.768678 4.285771 4.942301 2.466037 0.000000 41 H 8.176004 8.844864 10.138392 7.348755 5.423012 42 H 10.993688 12.213698 13.901001 11.567011 9.466494 43 H 9.610213 11.098931 13.062584 11.485926 9.182599 44 H 5.522599 6.719318 8.685094 7.983321 5.777384 45 H 4.826397 5.502877 7.206465 6.318677 4.272433 46 H 5.800078 6.802258 8.358602 6.287251 3.970725 47 H 5.429705 6.936728 8.818386 7.499586 5.132889 48 H 6.718221 8.072456 9.857065 7.990487 5.625066 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517424 0.000000 44 H 4.657501 6.246346 4.715463 0.000000 45 H 4.478291 7.181649 6.118512 1.767101 0.000000 46 H 3.371592 6.436955 6.187936 4.651612 4.331813 47 H 4.720295 6.816463 6.074749 4.766781 4.906347 48 H 3.315856 5.104035 4.705318 4.427657 4.776916 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389121 0.0704131 0.0657429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6405136729 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6006618334 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= 0.000001 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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 3328. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 3445 3297. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 3328. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 2396 2155. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 A.U. after 3 cycles NFock= 3 Conv=0.48D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000065 0.000005649 0.000002188 2 9 0.000002856 0.000004289 0.000002025 3 9 -0.000002757 -0.000002382 -0.000001221 4 8 -0.000001040 -0.000001332 -0.000000678 5 7 0.000004820 -0.000001298 0.000000121 6 7 0.000004616 -0.000003654 -0.000000870 7 7 0.000007387 -0.000002996 -0.000000235 8 7 -0.000001465 0.000001255 0.000000347 9 7 -0.000003645 -0.000007411 -0.000003318 10 6 0.000006153 -0.000004794 -0.000001051 11 6 0.000006339 -0.000000889 0.000000395 12 6 0.000003095 0.000000571 0.000000622 13 6 0.000000246 0.000000702 0.000000407 14 6 -0.000001118 0.000003165 0.000001067 15 6 -0.000004021 0.000003366 0.000000799 16 6 -0.000000835 0.000003141 0.000001159 17 6 -0.000000256 0.000003983 0.000001500 18 6 -0.000001067 0.000001722 0.000000459 19 6 -0.000003141 -0.000005921 -0.000002599 20 6 -0.000001623 -0.000000253 -0.000000319 21 6 -0.000000889 -0.000000046 -0.000000130 22 6 -0.000001424 -0.000001883 -0.000000877 23 6 -0.000002672 -0.000003965 -0.000001892 24 6 -0.000003418 -0.000004180 -0.000002065 25 6 -0.000002916 -0.000002334 -0.000001262 26 6 0.000000190 0.000000814 0.000000414 27 6 -0.000001171 -0.000000874 -0.000000575 28 6 -0.000001365 -0.000000691 -0.000000470 29 6 -0.000000030 0.000000996 0.000000426 30 6 0.000001417 0.000002740 0.000001134 31 6 0.000001350 0.000002711 0.000001148 32 1 0.000006550 -0.000006659 -0.000001767 33 1 0.000006794 0.000000904 0.000001178 34 1 -0.000001342 -0.000001177 -0.000000603 35 1 -0.000000127 0.000004759 0.000001793 36 1 0.000000108 0.000004822 0.000001864 37 1 0.000000145 0.000001522 0.000000613 38 1 -0.000000801 -0.000001727 -0.000000748 39 1 -0.000004411 -0.000005802 -0.000002778 40 1 -0.000003493 -0.000002502 -0.000001385 41 1 -0.000002288 -0.000002249 -0.000001136 42 1 -0.000000180 0.000001059 0.000000411 43 1 0.000002420 0.000004145 0.000001906 44 1 0.000004030 0.000002344 0.000001388 45 1 0.000003108 0.000000072 0.000000417 46 1 -0.000005015 0.000001763 0.000000065 47 1 -0.000004969 0.000005023 0.000001322 48 1 -0.000004215 0.000003499 0.000000810 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007411 RMS 0.000002781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000146 RMS 0.000000032 Search for a local minimum. Step number 103 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 103 DE= -3.18D-12 DEPred=-1.45D-12 R= 2.20D+00 Trust test= 2.20D+00 RLast= 3.31D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 Eigenvalues --- 0.00165 0.00233 0.00310 0.00364 0.00690 Eigenvalues --- 0.00881 0.01141 0.01365 0.01688 0.01765 Eigenvalues --- 0.01817 0.01892 0.01961 0.02112 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02241 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02292 Eigenvalues --- 0.02304 0.02312 0.02318 0.02330 0.02565 Eigenvalues --- 0.02599 0.02666 0.03183 0.03865 0.04739 Eigenvalues --- 0.04825 0.04972 0.05389 0.05456 0.05592 Eigenvalues --- 0.05697 0.05965 0.05991 0.06557 0.06988 Eigenvalues --- 0.07576 0.08282 0.08543 0.09616 0.12773 Eigenvalues --- 0.14791 0.15561 0.15893 0.15901 0.15993 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16086 0.16174 0.16522 0.17112 Eigenvalues --- 0.19202 0.19562 0.21060 0.22051 0.22257 Eigenvalues --- 0.22881 0.22895 0.23137 0.23652 0.24091 Eigenvalues --- 0.24322 0.24710 0.24951 0.25006 0.25058 Eigenvalues --- 0.25334 0.25631 0.25860 0.26567 0.26677 Eigenvalues --- 0.29535 0.30072 0.30559 0.31264 0.32559 Eigenvalues --- 0.33793 0.34646 0.34849 0.34962 0.34995 Eigenvalues --- 0.35055 0.35183 0.35403 0.35855 0.35951 Eigenvalues --- 0.35988 0.36007 0.36051 0.36065 0.36182 Eigenvalues --- 0.36411 0.36496 0.36777 0.37363 0.38495 Eigenvalues --- 0.39333 0.40705 0.41538 0.42427 0.42948 Eigenvalues --- 0.43273 0.43968 0.46116 0.46202 0.47024 Eigenvalues --- 0.47083 0.47337 0.47642 0.48034 0.48340 Eigenvalues --- 0.48841 0.49519 0.50780 0.52191 0.53017 Eigenvalues --- 0.53582 0.53823 0.54616 0.55782 0.60238 Eigenvalues --- 0.63691 0.67455 1.29168 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-2.34053907D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.64563795D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004240 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 0.00000 0.00000 0.00000 0.00000 3.27146 R2 3.23498 -0.00000 0.00000 -0.00000 -0.00000 3.23498 R3 2.56207 0.00000 0.00000 -0.00000 -0.00000 2.56207 R4 2.53989 -0.00000 0.00000 0.00000 0.00000 2.53989 R5 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R6 1.83791 0.00000 0.00000 -0.00000 -0.00000 1.83791 R7 2.54863 -0.00000 0.00000 -0.00000 -0.00000 2.54863 R8 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R9 2.72579 0.00000 0.00000 0.00000 0.00000 2.72579 R10 2.49241 -0.00000 0.00000 -0.00000 -0.00000 2.49241 R11 2.56234 0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49187 0.00000 0.00000 0.00000 0.00000 2.49187 R13 2.45953 -0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60092 -0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19096 -0.00000 0.00000 0.00000 0.00000 2.19096 R16 2.03606 -0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92501 -0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05480 0.00000 0.00000 -0.00000 -0.00000 2.05480 R21 2.94839 -0.00000 0.00000 -0.00000 -0.00000 2.94839 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05907 0.00000 0.00000 0.00000 0.00000 2.05907 R26 2.05670 0.00000 0.00000 -0.00000 -0.00000 2.05670 R27 2.05669 -0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58397 0.00000 0.00000 0.00000 0.00000 2.58397 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 -0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69667 0.00000 0.00000 0.00000 0.00000 2.69667 R33 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R34 2.64236 -0.00000 0.00000 -0.00000 -0.00000 2.64236 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64087 0.00000 0.00000 -0.00000 -0.00000 2.64087 R40 2.61221 0.00000 0.00000 0.00000 0.00000 2.61221 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62874 0.00000 0.00000 0.00000 0.00000 2.62874 R44 2.62672 0.00000 0.00000 0.00000 0.00000 2.62672 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 -0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85433 -0.00000 0.00000 -0.00000 -0.00000 1.85433 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12737 0.00000 0.00000 0.00000 0.00000 2.12737 A5 2.23743 -0.00000 0.00000 -0.00000 -0.00000 2.23743 A6 1.78478 -0.00000 0.00000 -0.00000 -0.00000 1.78478 A7 1.78531 -0.00000 0.00000 -0.00000 -0.00000 1.78531 A8 1.95806 -0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01154 0.00000 0.00000 0.00000 0.00000 2.01154 A10 2.12122 -0.00000 0.00000 -0.00000 -0.00000 2.12122 A11 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13894 0.00000 0.00000 0.00000 0.00000 2.13895 A14 2.21680 0.00000 0.00000 -0.00000 -0.00000 2.21680 A15 1.97138 -0.00000 0.00000 -0.00000 -0.00000 1.97138 A16 1.87805 0.00000 0.00000 -0.00000 -0.00000 1.87805 A17 1.88557 0.00000 0.00000 0.00000 0.00000 1.88557 A18 1.93271 0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89846 -0.00000 0.00000 -0.00000 -0.00000 1.89845 A21 1.91363 -0.00000 0.00000 0.00000 0.00000 1.91363 A22 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A23 1.86737 0.00000 0.00000 -0.00000 -0.00000 1.86737 A24 1.90082 0.00000 0.00000 0.00000 0.00000 1.90082 A25 1.93953 -0.00000 0.00000 -0.00000 -0.00000 1.93953 A26 1.91474 -0.00000 0.00000 0.00000 0.00000 1.91474 A27 1.94185 -0.00000 0.00000 -0.00000 -0.00000 1.94185 A28 1.91654 0.00000 0.00000 0.00000 0.00000 1.91655 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91611 0.00000 0.00000 -0.00000 -0.00000 1.91611 A31 1.91165 0.00000 0.00000 -0.00000 -0.00000 1.91165 A32 1.89729 -0.00000 0.00000 -0.00000 -0.00000 1.89729 A33 1.91840 -0.00000 0.00000 -0.00000 -0.00000 1.91840 A34 1.92619 -0.00000 0.00000 0.00000 0.00000 1.92619 A35 1.92875 -0.00000 0.00000 -0.00000 -0.00000 1.92875 A36 1.89860 0.00000 0.00000 0.00000 0.00000 1.89860 A37 1.89715 0.00000 0.00000 0.00000 0.00000 1.89715 A38 1.89412 0.00000 0.00000 -0.00000 -0.00000 1.89412 A39 1.98586 0.00000 0.00000 -0.00000 -0.00000 1.98586 A40 2.15092 -0.00000 0.00000 -0.00000 -0.00000 2.15091 A41 2.14637 0.00000 0.00000 0.00000 0.00000 2.14637 A42 1.92942 0.00000 0.00000 0.00000 0.00000 1.92942 A43 2.10526 -0.00000 0.00000 -0.00000 -0.00000 2.10526 A44 2.24838 0.00000 0.00000 0.00000 0.00000 2.24839 A45 1.98930 0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08563 0.00000 0.00000 0.00000 0.00000 2.08563 A47 2.20822 -0.00000 0.00000 -0.00000 -0.00000 2.20822 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.09200 0.00000 0.00000 0.00000 0.00000 2.09200 A50 2.07558 0.00000 0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09869 0.00000 0.00000 0.00000 0.00000 2.09869 A53 2.07607 -0.00000 0.00000 -0.00000 -0.00000 2.07607 A54 2.08995 -0.00000 0.00000 0.00000 0.00000 2.08995 A55 2.09985 0.00000 0.00000 -0.00000 -0.00000 2.09985 A56 2.09336 0.00000 0.00000 -0.00000 -0.00000 2.09336 A57 2.09376 -0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09498 0.00000 0.00000 0.00000 0.00000 2.09498 A59 2.09444 -0.00000 0.00000 -0.00000 -0.00000 2.09444 A60 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A61 2.09333 -0.00000 0.00000 0.00000 0.00000 2.09333 A62 2.10009 0.00000 0.00000 -0.00000 -0.00000 2.10009 A63 2.10828 0.00000 0.00000 0.00000 0.00000 2.10828 A64 2.08217 -0.00000 0.00000 0.00000 0.00000 2.08217 A65 2.09272 -0.00000 0.00000 -0.00000 -0.00000 2.09272 A66 2.10367 -0.00000 0.00000 0.00000 0.00000 2.10367 A67 2.13468 0.00000 0.00000 -0.00000 -0.00000 2.13468 A68 2.04482 -0.00000 0.00000 0.00000 0.00000 2.04482 A69 2.08939 -0.00000 0.00000 -0.00000 -0.00000 2.08939 A70 2.09042 -0.00000 0.00000 0.00000 0.00000 2.09042 A71 2.10338 0.00000 0.00000 -0.00000 -0.00000 2.10338 A72 2.06839 -0.00000 0.00000 -0.00000 -0.00000 2.06839 A73 2.07459 -0.00000 0.00000 0.00000 0.00000 2.07459 A74 2.14020 0.00000 0.00000 0.00000 0.00000 2.14020 A75 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 A76 2.09992 -0.00000 0.00000 0.00000 0.00000 2.09992 A77 2.12063 -0.00000 0.00000 -0.00000 -0.00000 2.12063 A78 2.07782 0.00000 0.00000 0.00000 0.00000 2.07782 A79 2.12174 0.00000 0.00000 -0.00000 -0.00000 2.12174 A80 2.08362 -0.00000 0.00000 0.00000 0.00000 2.08362 A81 2.07383 0.00000 0.00000 -0.00000 -0.00000 2.07383 A82 2.05767 0.00000 0.00000 0.00000 0.00000 2.05767 A83 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 A85 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D1 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D2 3.13292 -0.00000 0.00000 -0.00001 -0.00001 3.13291 D3 0.00533 0.00000 0.00000 0.00000 0.00000 0.00533 D4 -3.12095 0.00000 0.00000 -0.00000 -0.00000 -3.12095 D5 1.24345 0.00000 0.00000 -0.00001 -0.00001 1.24344 D6 -0.85139 -0.00000 0.00000 -0.00001 -0.00001 -0.85140 D7 -2.93463 0.00000 0.00000 -0.00001 -0.00001 -2.93464 D8 0.00645 -0.00000 0.00000 -0.00000 -0.00000 0.00645 D9 3.07608 -0.00000 0.00000 -0.00000 -0.00000 3.07608 D10 -0.00818 -0.00000 0.00000 0.00000 0.00000 -0.00818 D11 -3.13728 0.00000 0.00000 -0.00000 -0.00000 -3.13728 D12 -3.07202 0.00000 0.00000 0.00000 0.00000 -3.07202 D13 0.08207 0.00000 0.00000 0.00000 0.00000 0.08207 D14 -1.34770 0.00000 0.00000 0.00002 0.00002 -1.34768 D15 2.79690 0.00000 0.00000 0.00003 0.00003 2.79692 D16 0.74991 0.00000 0.00000 0.00003 0.00003 0.74993 D17 1.70769 0.00000 0.00000 0.00002 0.00002 1.70771 D18 -0.43090 0.00000 0.00000 0.00003 0.00003 -0.43087 D19 -2.47789 0.00000 0.00000 0.00003 0.00003 -2.47786 D20 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00287 D21 3.13049 0.00000 0.00000 0.00000 0.00000 3.13049 D22 -0.00180 -0.00000 0.00000 -0.00000 -0.00000 -0.00180 D23 -3.13501 -0.00000 0.00000 -0.00000 -0.00000 -3.13501 D24 0.00589 0.00000 0.00000 0.00000 0.00000 0.00589 D25 3.13429 0.00000 0.00000 0.00000 0.00000 3.13429 D26 -0.00628 0.00000 0.00000 -0.00000 -0.00000 -0.00628 D27 -3.13869 0.00000 0.00000 0.00001 0.00001 -3.13868 D28 0.01062 0.00000 0.00000 0.00000 0.00000 0.01062 D29 -3.13840 0.00000 0.00000 0.00000 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3.12265 0.00000 0.00000 0.00000 0.00000 3.12265 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 0.00000 0.00000 -0.01617 D124 -3.13695 0.00000 0.00000 -0.00000 -0.00000 -3.13695 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 0.000042 0.000004 NO Predicted change in Energy=-1.711425D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902578 8.103120 6.706883 2 9 0 -1.698121 11.030787 3.033336 3 9 0 2.321032 9.169911 -0.074349 4 8 0 1.177340 8.315322 4.492175 5 7 0 1.079691 11.286604 4.980812 6 7 0 2.365420 11.070284 5.325826 7 7 0 2.158771 13.024913 4.211946 8 7 0 -0.480472 7.326295 6.511773 9 7 0 3.576962 4.015001 12.028695 10 6 0 2.968366 12.139999 4.844434 11 6 0 0.977441 12.448237 4.315465 12 6 0 0.046932 10.313770 5.240817 13 6 0 0.063494 9.133600 4.239441 14 6 0 -1.258094 8.319207 4.395840 15 6 0 -1.262424 7.089527 3.487058 16 6 0 -1.427850 7.895332 5.824283 17 6 0 -2.170528 7.374832 8.072250 18 6 0 -0.877191 7.027845 7.795469 19 6 0 2.820683 4.525162 11.313150 20 6 0 0.069108 6.385339 8.712506 21 6 0 -0.209321 6.270875 10.078624 22 6 0 0.686399 5.659968 10.934118 23 6 0 1.889788 5.153227 10.432612 24 6 0 2.181309 5.264771 9.070425 25 6 0 1.275665 5.875419 8.223237 26 6 0 0.192689 9.629687 2.811838 27 6 0 1.221284 9.171724 1.994929 28 6 0 1.317599 9.628085 0.693552 29 6 0 0.423880 10.533483 0.153344 30 6 0 -0.604494 11.000374 0.960173 31 6 0 -0.698078 10.542397 2.259025 32 1 0 4.029037 12.289360 4.960789 33 1 0 0.037749 12.824098 3.946464 34 1 0 0.992100 7.854230 5.328236 35 1 0 -2.085124 8.975003 4.125272 36 1 0 -2.727369 7.232175 8.981967 37 1 0 -1.127483 6.672765 10.482541 38 1 0 0.464562 5.578151 11.988072 39 1 0 3.110584 4.872157 8.684031 40 1 0 1.494832 5.956551 7.169183 41 1 0 1.937696 8.464910 2.381612 42 1 0 0.534342 10.864948 -0.868184 43 1 0 -1.329088 11.713562 0.596365 44 1 0 -0.907537 10.831496 5.209378 45 1 0 0.199122 9.920975 6.243256 46 1 0 -0.411958 6.452175 3.721621 47 1 0 -2.177918 6.518003 3.627579 48 1 0 -1.197606 7.387357 2.442086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849423 0.000000 3 F 8.626080 5.410560 0.000000 4 O 4.647117 4.215477 4.784506 0.000000 5 N 5.382597 3.402109 5.619250 3.012776 0.000000 6 N 6.201869 4.665773 5.724970 3.113893 1.348676 7 N 7.487724 4.499031 5.767121 4.818919 2.185701 8 N 2.551103 5.225463 7.390829 2.793795 4.523494 9 N 9.328389 12.568383 13.214921 9.002782 10.430016 10 C 7.364313 5.127039 5.782291 4.237926 2.077012 11 C 6.297100 3.288107 5.641199 4.141519 1.342585 12 C 3.966854 2.903842 5.893296 2.414971 1.442428 13 C 3.993462 2.856098 4.868940 1.405029 2.493535 14 C 2.844634 3.066384 5.789338 2.437342 3.822679 15 C 3.752965 3.991144 5.463769 2.909515 5.033116 16 C 1.731180 4.206366 7.104402 2.955997 4.301154 17 C 1.711879 6.243383 9.474360 4.990960 5.951712 18 C 2.538392 6.274981 8.760771 4.097614 5.467056 19 C 8.171610 11.458537 12.308471 7.974433 9.425850 20 C 3.975452 7.546937 9.488615 4.771185 6.242533 21 C 4.688218 8.631881 10.857713 6.108272 7.266826 22 C 6.059643 9.846522 11.669536 6.985024 8.200949 23 C 6.749052 10.107823 11.256817 6.767216 8.246010 24 C 6.283985 9.205616 9.944674 5.592333 7.362131 25 C 4.971891 7.896601 8.988682 4.459105 6.311311 26 C 5.204081 2.363748 3.615427 2.349602 2.869947 27 C 6.352218 3.613493 2.343365 2.640378 3.661730 28 C 7.503037 4.066538 1.344051 4.021512 4.603031 29 C 7.740857 3.611725 2.347415 4.930862 4.929679 30 C 6.833736 2.344130 3.602713 4.781159 4.368518 31 C 5.531124 1.355791 4.055043 3.669335 3.335031 32 H 8.283763 6.172473 6.164483 4.913731 3.115215 33 H 6.209112 2.657633 5.893505 4.682471 2.125890 34 H 4.138978 4.753354 5.717080 0.972583 3.451024 35 H 2.844841 2.359734 6.090076 3.348652 4.011421 36 H 2.442386 7.132673 10.547892 6.047990 6.851375 37 H 4.410496 8.649199 11.383142 6.625306 7.511867 38 H 6.753078 10.704940 12.721997 8.011780 9.059057 39 H 7.106783 9.642756 9.787916 5.758861 7.680071 40 H 4.915150 7.283409 7.967248 3.582034 5.776744 41 H 6.501317 4.497515 2.583740 2.248332 3.931155 42 H 8.764802 4.498138 2.587584 5.970552 5.889479 43 H 7.269772 2.557575 4.499266 5.745220 5.020746 44 H 3.696856 2.323768 6.411107 3.345478 2.051448 45 H 3.624927 3.890348 6.706618 2.569303 2.057694 46 H 4.223814 4.805377 5.409687 2.567283 5.213664 47 H 3.538339 4.576959 6.401362 3.903285 5.931510 48 H 4.648413 3.724873 4.678756 3.271751 5.180284 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850055 6.687979 0.000000 9 N 9.806799 12.012133 7.606830 0.000000 10 C 1.318929 1.355934 6.151931 10.862762 0.000000 11 C 2.201379 1.318640 5.760519 11.720534 2.082932 12 C 2.440272 3.587302 3.289148 9.910141 3.467998 13 C 3.198413 4.419645 2.953937 9.960773 4.224066 14 C 4.643615 5.818286 2.463279 10.008219 5.715125 15 C 5.691111 6.889038 3.133114 10.287464 6.726762 16 C 4.971688 6.463442 1.301527 8.865655 6.189024 17 C 6.463284 8.097419 2.300812 7.744389 7.715818 18 C 5.740642 7.617317 1.376348 6.843750 7.044930 19 C 8.882226 11.095539 6.465074 1.159408 9.992589 20 C 6.220238 8.288888 2.455741 5.377792 7.515570 21 C 7.228603 9.254339 3.729592 4.819511 8.481807 22 C 7.971422 10.079578 4.867789 3.501338 9.180546 23 C 7.830520 10.036557 5.070831 2.586426 9.011440 24 C 6.910854 9.155607 4.228671 3.501590 8.108467 25 C 6.047246 8.245338 2.849240 4.820647 7.316182 26 C 3.621632 4.165734 4.410020 11.310546 4.258815 27 C 4.001057 4.543249 5.167540 11.524647 4.470194 28 C 4.963450 4.962369 6.510222 12.849004 5.124897 29 C 5.550883 5.068463 7.178686 13.908864 5.573296 30 C 5.280550 4.723179 6.658416 13.740167 5.399219 31 C 4.366801 4.258916 5.336341 12.503172 4.762298 32 H 2.094521 2.144691 6.882822 10.891496 1.077437 33 H 3.224369 2.146985 6.088941 12.467906 3.140519 34 H 3.497002 5.416935 1.961618 8.143546 4.744208 35 H 5.063485 5.866850 3.314896 10.914437 6.006010 36 H 7.350846 8.954511 3.340548 7.705670 8.581801 37 H 7.624320 9.511552 4.075871 5.620151 8.857476 38 H 8.840945 10.899208 5.825714 3.483119 10.017907 39 H 7.088695 9.347348 4.861809 3.484107 8.220965 40 H 5.505102 7.690761 2.492029 5.632028 6.768367 41 H 3.954659 4.918600 4.919575 10.749656 4.542473 42 H 6.462258 5.754297 8.247162 14.916729 6.339104 43 H 6.035810 5.192035 7.413522 14.629947 6.057727 44 H 3.283722 3.899769 3.763649 10.633834 4.107066 45 H 2.618288 4.195339 2.695611 8.930937 3.814378 46 H 5.622654 7.074599 2.924676 9.531987 6.711084 47 H 6.652009 7.841443 3.442852 10.486296 7.718278 48 H 5.880057 6.795565 4.132840 11.228195 6.761229 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439171 1.547847 0.000000 14 C 4.696059 2.528905 1.560222 0.000000 15 C 5.866773 3.896900 2.549975 1.529058 0.000000 16 C 5.365715 2.892102 2.503825 1.499645 2.477762 17 C 7.054260 4.644513 4.772268 3.903892 4.682952 18 C 6.703040 4.263514 4.238446 3.656526 4.326038 19 C 10.730343 8.836000 8.881281 8.881463 9.192140 20 C 7.544387 5.242679 5.249884 4.912730 5.438213 21 C 8.531249 6.309915 6.508892 6.131037 6.725173 22 C 9.485351 7.381088 7.567882 7.321317 7.829447 23 C 9.563945 7.548646 7.585122 7.508342 7.869333 24 C 8.698341 6.686842 6.541513 6.558264 6.809039 25 C 7.652553 5.486672 5.287318 5.200097 5.508842 26 C 3.289522 2.527678 1.516853 2.516186 3.004278 27 C 4.022423 3.635817 2.525820 3.555064 3.568025 28 C 4.602958 4.770994 3.793498 4.696200 4.572141 29 C 4.614755 5.106148 4.334252 5.072556 5.081152 30 C 3.982061 4.384027 3.832056 4.406774 4.702419 31 C 3.266272 3.081947 2.546910 3.134034 3.707946 32 H 3.123128 4.454047 5.119052 6.635890 7.563710 33 H 1.077244 2.824391 3.702199 4.709054 5.898035 34 H 4.704341 2.636347 1.919524 2.479706 3.009582 35 H 4.634526 2.753616 2.157486 1.089612 2.153875 36 H 7.918912 5.584727 5.822017 4.936898 5.688623 37 H 8.707446 6.489364 6.815456 6.306803 7.009185 38 H 10.311645 8.253844 8.534832 8.253661 8.805338 39 H 9.001759 7.131118 6.870156 7.025389 7.144820 40 H 7.110091 4.979996 4.552555 4.566418 4.737524 41 H 4.530870 3.894654 2.722373 3.780400 3.654375 42 H 5.438139 6.153151 5.413603 6.115846 6.037409 43 H 4.437513 5.042200 4.676269 5.095360 5.453646 44 H 2.639332 1.086296 2.183238 2.663893 4.134569 45 H 3.272493 1.087351 2.157228 2.846417 4.213057 46 H 6.183514 4.174980 2.772045 2.157853 1.088361 47 H 6.752567 4.686186 3.498521 2.163478 1.088355 48 H 5.818323 4.236232 2.805392 2.165446 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715941 6.598199 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218385 0.000000 21 C 4.714137 3.015060 2.496367 3.708436 1.398893 22 C 5.964673 4.392388 3.763910 2.446757 2.417182 23 C 6.305756 5.195479 4.257333 1.427018 2.791368 24 C 5.521170 4.938339 3.753447 2.446555 2.417679 25 C 4.140534 3.761288 2.479085 3.709156 1.398278 26 C 3.835226 6.192019 5.722831 10.258403 6.734905 27 C 4.828151 7.187980 6.530397 10.534603 7.363240 28 C 6.071599 8.466957 7.874997 11.877497 8.739437 29 C 6.522905 8.911628 8.507900 12.899064 9.517994 30 C 5.829130 8.135027 7.910538 12.682442 9.047152 31 C 4.500065 6.781974 6.560211 11.426547 7.714734 32 H 7.059088 8.501081 7.732401 10.104225 8.038276 33 H 5.474205 7.182834 7.017728 11.440504 8.010853 34 H 2.470609 4.214458 3.203810 7.088413 3.803004 35 H 2.117625 4.259868 4.326762 9.774130 5.691203 36 H 3.478433 1.076107 2.207416 6.598728 2.934284 37 H 4.825377 2.718519 2.721964 4.570572 2.155799 38 H 6.851485 5.050289 4.634634 2.667511 3.396656 39 H 6.157527 5.876037 4.619403 2.667716 3.397221 40 H 3.756288 4.032606 2.677012 4.580307 2.144386 41 H 4.848021 7.102756 6.268859 9.801717 6.920727 42 H 7.580101 9.971389 9.579909 13.921391 10.586452 43 H 6.474547 8.684553 8.601584 13.555190 9.809009 44 H 3.044649 4.662586 4.599625 9.535487 5.744045 45 H 2.631693 3.929798 3.455144 7.854375 4.314490 46 H 2.745164 4.782451 4.140540 8.473173 5.014462 47 H 2.699100 4.526512 4.395808 9.382186 5.560864 48 H 3.427872 5.713623 5.375000 10.150595 6.475089 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421629 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015572 9.053941 8.999724 7.885241 6.674624 27 C 8.706760 9.619129 9.369616 8.139323 7.047014 28 C 10.083745 11.000617 10.733175 9.484541 8.413110 29 C 10.820441 11.834068 11.694417 10.505343 9.356616 30 C 10.279614 11.387095 11.407790 10.316687 9.085828 31 C 8.923615 10.050479 10.126585 9.085119 7.826121 32 H 8.965381 9.529046 9.243463 8.345541 7.704756 33 H 8.978260 10.028600 10.214814 9.380472 8.252719 34 H 5.149428 6.027782 5.844306 4.703562 3.518115 35 H 6.802451 8.064191 8.377853 7.511512 6.139678 36 H 2.909866 4.235155 5.267308 5.289009 4.294268 37 H 1.080595 2.125993 3.378670 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399719 3.862673 39 H 3.863039 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286583 9.087288 8.705638 7.418926 6.424043 42 H 11.895005 12.899972 12.734558 11.526077 10.397062 43 H 10.990448 12.148141 12.253608 11.212470 9.951775 44 H 6.707930 7.877689 8.206700 7.445608 6.197775 45 H 5.310377 6.355927 6.568141 5.796740 4.630961 46 H 6.362815 7.338535 7.212676 6.061738 4.842031 47 H 6.749253 7.894685 8.044707 7.085056 5.784481 48 H 7.780742 8.868368 8.852787 7.736751 6.467205 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425216 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390003 2.373277 2.711019 2.385951 1.380404 32 H 5.139009 5.138040 5.713458 6.260334 6.255879 33 H 3.393471 4.306865 4.736450 4.447896 3.557580 34 H 3.181755 3.591553 4.973209 5.854979 5.614919 35 H 2.709641 3.938198 4.876653 4.949766 4.038842 36 H 7.235004 8.256659 9.528902 9.938490 9.113457 37 H 8.326219 9.154293 10.513641 11.135717 10.472689 38 H 10.034547 10.646563 12.028958 12.830345 12.335232 39 H 8.101288 8.173116 9.470027 10.584971 10.536358 40 H 5.845850 6.097956 7.446165 8.444953 8.270376 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898799 4.197547 5.176110 5.236885 4.263343 45 H 3.443765 4.433337 5.668862 6.124762 5.451777 46 H 3.360043 3.611772 4.716670 5.485281 5.324358 47 H 3.995971 4.611113 5.522659 5.913015 5.448153 48 H 2.664147 3.038905 3.795324 4.214934 3.949904 31 32 33 34 35 31 C 0.000000 32 H 5.718131 0.000000 33 H 2.931732 4.152732 0.000000 34 H 4.416220 5.387799 5.245920 0.000000 35 H 2.804194 7.004714 4.399329 3.488920 0.000000 36 H 7.763604 9.348476 8.016967 5.250824 5.199751 37 H 9.098608 9.414116 9.050799 5.696960 6.828781 38 H 10.984072 10.350290 10.832976 7.057779 8.936617 39 H 9.377539 8.349909 9.752960 4.964081 8.038098 40 H 7.067424 7.169635 7.724779 2.691284 5.585027 41 H 3.358316 5.064808 5.006105 3.154311 4.414027 42 H 3.376734 6.943974 5.221657 6.904317 5.947109 43 H 2.129375 6.934641 3.784798 6.532454 4.530395 44 H 2.971874 5.153341 2.541453 3.533675 2.451236 45 H 4.131009 4.682116 3.705323 2.395311 3.255534 46 H 4.353271 7.438461 6.391729 2.553106 3.054028 47 H 4.500957 8.579761 6.691614 3.837545 2.508617 48 H 3.199581 7.595479 5.774722 3.652759 2.478190 36 37 38 39 40 36 H 0.000000 37 H 2.263691 0.000000 38 H 4.686244 2.449369 0.000000 39 H 6.303979 4.943485 4.291451 0.000000 40 H 4.768687 4.285772 4.942300 2.466036 0.000000 41 H 8.176011 8.844895 10.138421 7.348744 5.422991 42 H 10.993692 12.213723 13.901022 11.566996 9.466476 43 H 9.610220 11.098953 13.062597 11.485898 9.182572 44 H 5.522619 6.719351 8.685101 7.983247 5.777309 45 H 4.826441 5.502935 7.206490 6.318589 4.272337 46 H 5.800066 6.802256 8.358614 6.287311 3.970790 47 H 5.429678 6.936704 8.818382 7.499652 5.132960 48 H 6.718206 8.072452 9.857073 7.990533 5.625111 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657504 6.246350 4.715467 0.000000 45 H 4.478288 7.181646 6.118511 1.767101 0.000000 46 H 3.371588 6.436953 6.187936 4.651610 4.331818 47 H 4.720293 6.816464 6.074751 4.766778 4.906354 48 H 3.315856 5.104035 4.705318 4.427656 4.776920 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389122 0.0704132 0.0657427 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6405039518 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6006521104 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= 0.000005 -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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1665. Iteration 1 A*A^-1 deviation from orthogonality is 3.32D-15 for 1270 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1665. Iteration 1 A^-1*A deviation from orthogonality is 3.86D-15 for 1301 829. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000136 0.000005665 0.000002212 2 9 0.000002890 0.000004281 0.000001993 3 9 -0.000002714 -0.000002387 -0.000001272 4 8 -0.000001063 -0.000001341 -0.000000521 5 7 0.000004511 -0.000001272 0.000000170 6 7 0.000004597 -0.000003724 -0.000000875 7 7 0.000007334 -0.000003178 -0.000000313 8 7 -0.000001438 0.000001272 0.000000270 9 7 -0.000003642 -0.000007428 -0.000003336 10 6 0.000006222 -0.000004540 -0.000000985 11 6 0.000006504 -0.000000937 0.000000337 12 6 0.000003135 0.000000572 0.000000596 13 6 0.000000238 0.000000917 0.000000284 14 6 -0.000001077 0.000003188 0.000001089 15 6 -0.000004047 0.000003371 0.000000815 16 6 -0.000000973 0.000003100 0.000001061 17 6 -0.000000251 0.000004048 0.000001555 18 6 -0.000001140 0.000001634 0.000000521 19 6 -0.000003169 -0.000005905 -0.000002592 20 6 -0.000001646 -0.000000227 -0.000000264 21 6 -0.000000852 -0.000000054 -0.000000127 22 6 -0.000001436 -0.000001825 -0.000000903 23 6 -0.000002690 -0.000003961 -0.000001852 24 6 -0.000003477 -0.000004197 -0.000002127 25 6 -0.000002864 -0.000002374 -0.000001261 26 6 0.000000147 0.000000882 0.000000268 27 6 -0.000001311 -0.000000841 -0.000000397 28 6 -0.000001323 -0.000000742 -0.000000489 29 6 -0.000000067 0.000001062 0.000000381 30 6 0.000001319 0.000002729 0.000001315 31 6 0.000001522 0.000002523 0.000001132 32 1 0.000006550 -0.000006657 -0.000001737 33 1 0.000006847 0.000000880 0.000001200 34 1 -0.000001311 -0.000001155 -0.000000683 35 1 -0.000000099 0.000004721 0.000001821 36 1 0.000000137 0.000004805 0.000001881 37 1 0.000000165 0.000001579 0.000000621 38 1 -0.000000782 -0.000001701 -0.000000747 39 1 -0.000004404 -0.000005844 -0.000002787 40 1 -0.000003506 -0.000002534 -0.000001398 41 1 -0.000002281 -0.000002222 -0.000001133 42 1 -0.000000158 0.000001062 0.000000371 43 1 0.000002405 0.000004154 0.000001889 44 1 0.000004096 0.000002316 0.000001431 45 1 0.000003146 0.000000034 0.000000390 46 1 -0.000005025 0.000001761 0.000000053 47 1 -0.000004959 0.000005025 0.000001322 48 1 -0.000004197 0.000003465 0.000000822 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007428 RMS 0.000002782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000197 RMS 0.000000042 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= 1.73D-11 DEPred=-1.71D-11 R=-1.01D+00 Trust test=-1.01D+00 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 Eigenvalues --- 0.00213 0.00228 0.00283 0.00352 0.00699 Eigenvalues --- 0.00882 0.01140 0.01362 0.01689 0.01761 Eigenvalues --- 0.01820 0.01895 0.01960 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02237 0.02241 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02291 Eigenvalues --- 0.02304 0.02312 0.02318 0.02331 0.02556 Eigenvalues --- 0.02599 0.02666 0.03186 0.03879 0.04738 Eigenvalues --- 0.04818 0.04975 0.05375 0.05452 0.05590 Eigenvalues --- 0.05697 0.05942 0.05990 0.06548 0.06959 Eigenvalues --- 0.07566 0.08255 0.08514 0.09611 0.12773 Eigenvalues --- 0.14748 0.15515 0.15896 0.15901 0.15992 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16019 Eigenvalues --- 0.16029 0.16083 0.16175 0.16516 0.17117 Eigenvalues --- 0.19198 0.19542 0.21146 0.22052 0.22260 Eigenvalues --- 0.22872 0.22918 0.23145 0.23654 0.24072 Eigenvalues --- 0.24322 0.24697 0.24947 0.25004 0.25068 Eigenvalues --- 0.25334 0.25653 0.25839 0.26528 0.26664 Eigenvalues --- 0.29473 0.30062 0.30540 0.31225 0.32530 Eigenvalues --- 0.33792 0.34718 0.34885 0.34989 0.35000 Eigenvalues --- 0.35054 0.35207 0.35463 0.35856 0.35951 Eigenvalues --- 0.35988 0.36007 0.36052 0.36064 0.36179 Eigenvalues --- 0.36411 0.36497 0.36804 0.37379 0.38601 Eigenvalues --- 0.39316 0.40661 0.41513 0.42421 0.42942 Eigenvalues --- 0.43247 0.43936 0.46104 0.46195 0.46991 Eigenvalues --- 0.47059 0.47331 0.47637 0.48037 0.48331 Eigenvalues --- 0.48841 0.49502 0.50783 0.52205 0.52958 Eigenvalues --- 0.53516 0.53760 0.54614 0.55750 0.60282 Eigenvalues --- 0.63653 0.67926 1.29141 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-4.88736813D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.13485432D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005327 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 0.00000 0.00000 -0.00000 -0.00000 3.27146 R2 3.23498 0.00000 0.00000 0.00000 0.00000 3.23498 R3 2.56207 -0.00000 0.00000 0.00000 0.00000 2.56207 R4 2.53989 0.00000 0.00000 -0.00000 -0.00000 2.53989 R5 2.65512 0.00000 0.00000 -0.00000 -0.00000 2.65512 R6 1.83791 -0.00000 0.00000 0.00000 0.00000 1.83791 R7 2.54863 0.00000 0.00000 0.00000 0.00000 2.54863 R8 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R9 2.72579 -0.00000 0.00000 -0.00000 -0.00000 2.72579 R10 2.49241 0.00000 0.00000 -0.00000 -0.00000 2.49241 R11 2.56234 -0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49187 -0.00000 0.00000 -0.00000 -0.00000 2.49187 R13 2.45953 -0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60092 0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19096 -0.00000 0.00000 -0.00000 -0.00000 2.19096 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92501 -0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05480 -0.00000 0.00000 -0.00000 -0.00000 2.05480 R21 2.94839 0.00000 0.00000 0.00000 0.00000 2.94839 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05907 -0.00000 0.00000 -0.00000 -0.00000 2.05907 R26 2.05670 -0.00000 0.00000 -0.00000 -0.00000 2.05670 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58397 -0.00000 0.00000 -0.00000 -0.00000 2.58397 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69667 0.00000 0.00000 0.00000 0.00000 2.69667 R33 2.64352 -0.00000 0.00000 -0.00000 -0.00000 2.64352 R34 2.64236 0.00000 0.00000 0.00000 0.00000 2.64236 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64087 0.00000 0.00000 0.00000 0.00000 2.64087 R40 2.61221 -0.00000 0.00000 -0.00000 -0.00000 2.61221 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62874 -0.00000 0.00000 0.00000 0.00000 2.62874 R44 2.62672 -0.00000 0.00000 -0.00000 -0.00000 2.62672 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85433 0.00000 0.00000 0.00000 0.00000 1.85433 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12737 0.00000 0.00000 -0.00000 -0.00000 2.12737 A5 2.23743 0.00000 0.00000 0.00000 0.00000 2.23743 A6 1.78478 0.00000 0.00000 0.00000 0.00000 1.78478 A7 1.78531 0.00000 0.00000 0.00000 0.00000 1.78531 A8 1.95806 0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01154 -0.00000 0.00000 -0.00000 -0.00000 2.01154 A10 2.12122 0.00000 0.00000 0.00000 0.00000 2.12122 A11 2.15040 0.00000 0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13895 -0.00000 0.00000 -0.00000 -0.00000 2.13894 A14 2.21680 -0.00000 0.00000 0.00000 0.00000 2.21680 A15 1.97138 0.00000 0.00000 0.00000 0.00000 1.97138 A16 1.87805 -0.00000 0.00000 0.00000 0.00000 1.87805 A17 1.88557 -0.00000 0.00000 -0.00000 -0.00000 1.88557 A18 1.93271 -0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89845 0.00000 0.00000 0.00000 0.00000 1.89846 A21 1.91363 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000299 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-3.297254D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902558 8.103166 6.706898 2 9 0 -1.698144 11.030763 3.033309 3 9 0 2.321062 9.169925 -0.074330 4 8 0 1.177347 8.315352 4.492192 5 7 0 1.079661 11.286624 4.980822 6 7 0 2.365379 11.070327 5.325892 7 7 0 2.158754 13.024924 4.211952 8 7 0 -0.480471 7.326285 6.511768 9 7 0 3.576950 4.014937 12.028663 10 6 0 2.968333 12.140036 4.844496 11 6 0 0.977425 12.448239 4.315440 12 6 0 0.046903 10.313786 5.240812 13 6 0 0.063490 9.133611 4.239443 14 6 0 -1.258088 8.319200 4.395837 15 6 0 -1.262393 7.089513 3.487065 16 6 0 -1.427845 7.895335 5.824282 17 6 0 -2.170507 7.374878 8.072266 18 6 0 -0.877181 7.027859 7.795471 19 6 0 2.820675 4.525112 11.313124 20 6 0 0.069115 6.385340 8.712503 21 6 0 -0.209277 6.270941 10.078633 22 6 0 0.686439 5.660018 10.934121 23 6 0 1.889785 5.153196 10.432593 24 6 0 2.181268 5.264675 9.070394 25 6 0 1.275630 5.875341 8.223212 26 6 0 0.192689 9.629690 2.811837 27 6 0 1.221298 9.171737 1.994939 28 6 0 1.317615 9.628089 0.693559 29 6 0 0.423886 10.533469 0.153337 30 6 0 -0.604502 11.000350 0.960155 31 6 0 -0.698087 10.542381 2.259010 32 1 0 4.028998 12.289412 4.960890 33 1 0 0.037743 12.824079 3.946393 34 1 0 0.992103 7.854251 5.328247 35 1 0 -2.085125 8.974983 4.125259 36 1 0 -2.727339 7.232239 8.981990 37 1 0 -1.127404 6.672896 10.482565 38 1 0 0.464632 5.578251 11.988085 39 1 0 3.110511 4.871999 8.683984 40 1 0 1.494765 5.956425 7.169148 41 1 0 1.937719 8.464937 2.381633 42 1 0 0.534350 10.864928 -0.868192 43 1 0 -1.329104 11.713523 0.596336 44 1 0 -0.907569 10.831505 5.209355 45 1 0 0.199080 9.920997 6.243255 46 1 0 -0.411922 6.452173 3.721641 47 1 0 -2.177882 6.517979 3.627581 48 1 0 -1.197568 7.387336 2.442091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849401 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647103 4.215477 4.784507 0.000000 5 N 5.382548 3.402128 5.619257 3.012766 0.000000 6 N 6.201805 4.665804 5.725023 3.113899 1.348677 7 N 7.487679 4.499059 5.767112 4.818896 2.185701 8 N 2.551103 5.225472 7.390824 2.793796 4.523505 9 N 9.328388 12.568406 13.214900 9.002780 10.430050 10 C 7.364254 5.127075 5.782333 4.237919 2.077012 11 C 6.297063 3.288125 5.641169 4.141493 1.342585 12 C 3.966809 2.903845 5.893297 2.414969 1.442428 13 C 3.993444 2.856098 4.868941 1.405029 2.493534 14 C 2.844636 3.066383 5.789339 2.437344 3.822680 15 C 3.752993 3.991143 5.463771 2.909518 5.033117 16 C 1.731180 4.206365 7.104401 2.955995 4.301146 17 C 1.711879 6.243373 9.474355 4.990946 5.951670 18 C 2.538391 6.274983 8.760763 4.097606 5.467043 19 C 8.171608 11.458558 12.308452 7.974431 9.425880 20 C 3.975452 7.546946 9.488604 4.771178 6.242534 21 C 4.688220 8.631872 10.857688 6.108245 7.266782 22 C 6.059644 9.846520 11.669509 6.985001 8.200920 23 C 6.749050 10.107840 11.256800 6.767212 8.246033 24 C 6.283982 9.205650 9.944671 5.592353 7.362201 25 C 4.971888 7.896633 8.988683 4.459128 6.311378 26 C 5.204069 2.363748 3.615427 2.349602 2.869956 27 C 6.352212 3.613493 2.343365 2.640379 3.661736 28 C 7.503032 4.066538 1.344051 4.021513 4.603041 29 C 7.740850 3.611724 2.347415 4.930863 4.929695 30 C 6.833725 2.344130 3.602713 4.781159 4.368537 31 C 5.531110 1.355791 4.055043 3.669335 3.335049 32 H 8.283699 6.172513 6.164550 4.913730 3.115215 33 H 6.209089 2.657632 5.893437 4.682437 2.125889 34 H 4.138964 4.753356 5.717077 0.972583 3.451023 35 H 2.844841 2.359733 6.090077 3.348653 4.011427 36 H 2.442388 7.132659 10.547887 6.047974 6.851324 37 H 4.410499 8.649171 11.383106 6.625262 7.511777 38 H 6.753081 10.704928 12.721962 8.011747 9.059002 39 H 7.106779 9.642804 9.787925 5.758900 7.680181 40 H 4.915142 7.283457 7.967266 3.582092 5.776860 41 H 6.501313 4.497515 2.583741 2.248333 3.931153 42 H 8.764797 4.498138 2.587584 5.970553 5.889496 43 H 7.269759 2.557575 4.499266 5.745220 5.020768 44 H 3.696817 2.323766 6.411102 3.345478 2.051449 45 H 3.624864 3.890346 6.706623 2.569304 2.057692 46 H 4.223838 4.805378 5.409693 2.567287 5.213663 47 H 3.538385 4.576956 6.401363 3.903289 5.931511 48 H 4.648439 3.724873 4.678755 3.271750 5.180287 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850053 6.687985 0.000000 9 N 9.806813 12.012165 7.606827 0.000000 10 C 1.318929 1.355934 6.151930 10.862776 0.000000 11 C 2.201379 1.318640 5.760532 11.720577 2.082932 12 C 2.440272 3.587302 3.289166 9.910179 3.467998 13 C 3.198427 4.419638 2.953944 9.960782 4.224073 14 C 4.643621 5.818287 2.463277 10.008212 5.715131 15 C 5.691124 6.889035 3.133096 10.287427 6.726771 16 C 4.971672 6.463435 1.301527 8.865653 6.189011 17 C 6.463217 8.097378 2.300812 7.744388 7.715757 18 C 5.740607 7.617303 1.376347 6.843748 7.044898 19 C 8.882234 11.095566 6.465072 1.159408 9.992598 20 C 6.220214 8.288886 2.455740 5.377791 7.515549 21 C 7.228520 9.254285 3.729588 4.819511 8.481726 22 C 7.971356 10.079539 4.867785 3.501338 9.180480 23 C 7.830519 10.036575 5.070829 2.586426 9.011439 24 C 6.910918 9.155677 4.228671 3.501590 8.108531 25 C 6.047306 8.245402 2.849241 4.820646 7.316241 26 C 3.621669 4.165735 4.410023 11.310550 4.258843 27 C 4.001102 4.543239 5.167538 11.524638 4.470225 28 C 4.963504 4.962368 6.510220 12.848994 5.124942 29 C 5.550940 5.068478 7.178685 13.908861 5.573351 30 C 5.280601 4.723205 6.658418 13.740174 5.399272 31 C 4.366844 4.258937 5.336345 12.503183 4.762340 32 H 2.094521 2.144691 6.882816 10.891496 1.077437 33 H 3.224369 2.146985 6.088960 12.467961 3.140519 34 H 3.497004 5.416922 1.961617 8.143546 4.744202 35 H 5.063495 5.866860 3.314897 10.914437 6.006023 36 H 7.350766 8.954461 3.340548 7.705667 8.581726 37 H 7.624186 9.511450 4.075864 5.620153 8.857342 38 H 8.840846 10.899139 5.825710 3.483120 10.017804 39 H 7.088814 9.347465 4.861810 3.484106 8.221086 40 H 5.505230 7.690876 2.492032 5.632029 6.768490 41 H 3.954695 4.918578 4.919571 10.749640 4.542490 42 H 6.462317 5.754314 8.247161 14.916724 6.339163 43 H 6.035860 5.192071 7.413526 14.629958 6.057784 44 H 3.283719 3.899774 3.763676 10.633883 4.107066 45 H 2.618275 4.195340 2.695630 8.930985 3.814371 46 H 5.622666 7.074591 2.924650 9.531937 6.711090 47 H 6.652019 7.841443 3.442833 10.486253 7.718286 48 H 5.880079 6.795565 4.132823 11.228155 6.761246 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439158 1.547846 0.000000 14 C 4.696056 2.528904 1.560223 0.000000 15 C 5.866765 3.896899 2.549976 1.529057 0.000000 16 C 5.365712 2.892097 2.503823 1.499645 2.477763 17 C 7.054233 4.644482 4.772255 3.903893 4.682966 18 C 6.703037 4.263511 4.238442 3.656524 4.326032 19 C 10.730381 8.836035 8.881289 8.881456 9.192105 20 C 7.544398 5.242692 5.249885 4.912727 5.438196 21 C 8.531217 6.309892 6.508873 6.131031 6.725168 22 C 9.485334 7.381079 7.567868 7.321311 7.829434 23 C 9.563975 7.548675 7.585128 7.508336 7.869302 24 C 8.698414 6.686907 6.541539 6.558260 6.808994 25 C 7.652621 5.486737 5.287346 5.200094 5.508799 26 C 3.289506 2.527679 1.516853 2.516186 3.004279 27 C 4.022395 3.635818 2.525820 3.555065 3.568027 28 C 4.602934 4.770996 3.793498 4.696200 4.572142 29 C 4.614742 5.106151 4.334252 5.072556 5.081152 30 C 3.982061 4.384030 3.832056 4.406773 4.702418 31 C 3.266273 3.081949 2.546910 3.134034 3.707945 32 H 3.123128 4.454047 5.119063 6.635898 7.563724 33 H 1.077244 2.824390 3.702174 4.709046 5.898015 34 H 4.704330 2.636354 1.919526 2.479703 3.009573 35 H 4.634532 2.753615 2.157487 1.089612 2.153875 36 H 7.918878 5.584690 5.822002 4.936900 5.688642 37 H 8.707372 6.489302 6.815418 6.306794 7.009195 38 H 10.311604 8.253816 8.534809 8.253653 8.805332 39 H 9.001869 7.131212 6.870199 7.025387 7.144763 40 H 7.110200 4.980099 4.552608 4.566417 4.737462 41 H 4.530835 3.894654 2.722373 3.780402 3.654378 42 H 5.438128 6.153153 5.413603 6.115846 6.037409 43 H 4.437524 5.042203 4.676269 5.095358 5.453644 44 H 2.639340 1.086296 2.183238 2.663897 4.134572 45 H 3.272498 1.087351 2.157226 2.846410 4.213050 46 H 6.183502 4.174980 2.772048 2.157853 1.088361 47 H 6.752562 4.686185 3.498522 2.163477 1.088354 48 H 5.818313 4.236231 2.805391 2.165446 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715938 6.598198 5.684343 0.000000 20 C 3.586473 2.530809 1.466033 4.218384 0.000000 21 C 4.714134 3.015064 2.496367 3.708436 1.398893 22 C 5.964670 4.392391 3.763910 2.446757 2.417182 23 C 6.305753 5.195477 4.257332 1.427018 2.791367 24 C 5.521169 4.938336 3.753446 2.446555 2.417678 25 C 4.140534 3.761284 2.479084 3.709155 1.398279 26 C 3.835224 6.192009 5.722827 10.258406 6.734904 27 C 4.828150 7.187972 6.530390 10.534595 7.363233 28 C 6.071598 8.466951 7.874991 11.877487 8.739429 29 C 6.522904 8.911621 8.507895 12.899061 9.517990 30 C 5.829129 8.135019 7.910536 12.682448 9.047152 31 C 4.500063 6.781964 6.560209 11.426556 7.714737 32 H 7.059072 8.501009 7.732359 10.104220 8.038242 33 H 5.474207 7.182826 7.017739 11.440554 8.010877 34 H 2.470605 4.214444 3.203801 7.088412 3.802998 35 H 2.117625 4.259869 4.326763 9.774130 5.691204 36 H 3.478434 1.076107 2.207416 6.598726 2.934283 37 H 4.825372 2.718526 2.721963 4.570573 2.155798 38 H 6.851482 5.050294 4.634634 2.667511 3.396655 39 H 6.157527 5.876032 4.619402 2.667716 3.397220 40 H 3.756287 4.032598 2.677010 4.580308 2.144386 41 H 4.848020 7.102749 6.268851 9.801701 6.920716 42 H 7.580100 9.971383 9.579905 13.921386 10.586447 43 H 6.474545 8.684545 8.601583 13.555200 9.809011 44 H 3.044654 4.662568 4.599635 9.535533 5.744070 45 H 2.631679 3.929751 3.455135 7.854419 4.314504 46 H 2.745162 4.782461 4.140528 8.473125 5.014435 47 H 2.699103 4.526539 4.395806 9.382146 5.560847 48 H 3.427872 5.713636 5.374993 10.150558 6.475071 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782773 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015553 9.053926 8.999725 7.885260 6.674645 27 C 8.706737 9.619107 9.369608 8.139332 7.047025 28 C 10.083722 11.000594 10.733165 9.484547 8.413118 29 C 10.820422 11.834050 11.694413 10.505354 9.356629 30 C 10.279598 11.387083 11.407794 10.316707 9.085847 31 C 8.923600 10.050469 10.126592 9.085143 7.826145 32 H 8.965280 9.528959 9.243449 8.345600 7.704810 33 H 8.978252 10.028605 10.214857 9.380547 8.252788 34 H 5.149403 6.027762 5.844303 4.703581 3.518138 35 H 6.802449 8.064190 8.377854 7.511515 6.139681 36 H 2.909872 4.235159 5.267305 5.289003 4.294261 37 H 1.080596 2.125994 3.378671 3.863241 3.393426 38 H 2.140089 1.080150 2.152043 3.399720 3.862674 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383976 2.136478 1.079651 41 H 8.286556 9.087261 8.705624 7.418929 6.424050 42 H 11.894985 12.899954 12.734553 11.526086 10.397072 43 H 10.990435 12.148132 12.253615 11.212493 9.951796 44 H 6.707922 7.877695 8.206741 7.445678 6.197843 45 H 5.310347 6.355917 6.568178 5.796819 4.631039 46 H 6.362803 7.338513 7.212633 6.061678 4.841974 47 H 6.749260 7.894679 8.044672 7.084996 5.784424 48 H 7.780735 8.868353 8.852754 7.736706 6.467163 26 27 28 29 30 26 C 0.000000 27 C 1.391072 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390002 2.373276 2.711019 2.385951 1.380404 32 H 5.139048 5.138087 5.713523 6.260409 6.255947 33 H 3.393427 4.306806 4.736386 4.447839 3.557539 34 H 3.181755 3.591551 4.973207 5.854978 5.614919 35 H 2.709641 3.938199 4.876654 4.949765 4.038841 36 H 7.234993 8.256650 9.528895 9.938483 9.113448 37 H 8.326184 9.154256 10.513606 11.135684 10.472658 38 H 10.034522 10.646532 12.028927 12.830319 12.335211 39 H 8.101322 8.173139 9.470045 10.584995 10.536391 40 H 5.845891 6.097988 7.446190 8.444982 8.270411 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140641 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898796 4.197544 5.176105 5.236880 4.263338 45 H 3.443767 4.433341 5.668866 6.124766 5.451779 46 H 3.360047 3.611778 4.716675 5.485284 5.324360 47 H 3.995971 4.611114 5.522659 5.913012 5.448149 48 H 2.664147 3.038905 3.795323 4.214932 3.949902 31 32 33 34 35 31 C 0.000000 32 H 5.718182 0.000000 33 H 2.931698 4.152732 0.000000 34 H 4.416221 5.387795 5.245905 0.000000 35 H 2.804193 7.004728 4.399330 3.488919 0.000000 36 H 7.763593 9.348387 8.016957 5.250808 5.199753 37 H 9.098576 9.413959 9.050755 5.696920 6.828775 38 H 10.984053 10.350162 10.832962 7.057750 8.936615 39 H 9.377578 8.350034 9.753064 4.964117 8.038103 40 H 7.067465 7.169760 7.724878 2.691344 5.585031 41 H 3.358316 5.064842 5.006046 3.154308 4.414029 42 H 3.376734 6.944056 5.221601 6.904316 5.947109 43 H 2.129375 6.934712 3.784770 6.532455 4.530393 44 H 2.971870 5.153340 2.541464 3.533685 2.451240 45 H 4.131010 4.682106 3.705333 2.395321 3.255525 46 H 4.353273 7.438472 6.391706 2.553095 3.054028 47 H 4.500954 8.579772 6.691601 3.837537 2.508616 48 H 3.199580 7.595504 5.774694 3.652748 2.478192 36 37 38 39 40 36 H 0.000000 37 H 2.263710 0.000000 38 H 4.686252 2.449371 0.000000 39 H 6.303970 4.943486 4.291451 0.000000 40 H 4.768675 4.285771 4.942301 2.466038 0.000000 41 H 8.176003 8.844856 10.138385 7.348760 5.423020 42 H 10.993686 12.213691 13.900995 11.567017 9.466501 43 H 9.610211 11.098924 13.062580 11.485934 9.182607 44 H 5.522595 6.719308 8.685090 7.983341 5.777405 45 H 4.826388 5.502860 7.206457 6.318700 4.272459 46 H 5.800080 6.802259 8.358599 6.287236 3.970709 47 H 5.429712 6.936736 8.818390 7.499571 5.132873 48 H 6.718224 8.072457 9.857064 7.990476 5.625054 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517424 0.000000 44 H 4.657501 6.246345 4.715462 0.000000 45 H 4.478292 7.181650 6.118512 1.767101 0.000000 46 H 3.371595 6.436957 6.187937 4.651613 4.331813 47 H 4.720296 6.816461 6.074746 4.766781 4.906346 48 H 3.315855 5.104033 4.705317 4.427657 4.776915 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389121 0.0704131 0.0657429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6404689443 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6006171055 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= -0.000003 0.000022 -0.000025 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1665. Iteration 1 A*A^-1 deviation from orthogonality is 4.09D-15 for 1709 1591. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1665. Iteration 1 A^-1*A deviation from orthogonality is 3.37D-15 for 2977 2429. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 A.U. after 5 cycles NFock= 5 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 0.000000115 0.000005625 0.000002161 2 9 0.000002895 0.000004296 0.000001983 3 9 -0.000002718 -0.000002397 -0.000001258 4 8 -0.000001053 -0.000001314 -0.000000716 5 7 0.000004786 -0.000001275 0.000000095 6 7 0.000004541 -0.000003724 -0.000000817 7 7 0.000007321 -0.000003008 -0.000000171 8 7 -0.000001476 0.000001267 0.000000275 9 7 -0.000003609 -0.000007441 -0.000003291 10 6 0.000006163 -0.000004682 -0.000001144 11 6 0.000006385 -0.000001019 0.000000407 12 6 0.000003192 0.000000618 0.000000620 13 6 0.000000158 0.000000681 0.000000313 14 6 -0.000001043 0.000003255 0.000001093 15 6 -0.000004068 0.000003350 0.000000779 16 6 -0.000000898 0.000003178 0.000001108 17 6 -0.000000273 0.000003983 0.000001480 18 6 -0.000001072 0.000001712 0.000000602 19 6 -0.000003298 -0.000005798 -0.000002731 20 6 -0.000001617 -0.000000256 -0.000000343 21 6 -0.000000848 -0.000000071 -0.000000099 22 6 -0.000001350 -0.000001914 -0.000000931 23 6 -0.000002611 -0.000004019 -0.000001840 24 6 -0.000003426 -0.000004200 -0.000001931 25 6 -0.000002922 -0.000002326 -0.000001257 26 6 0.000000165 0.000000862 0.000000335 27 6 -0.000001288 -0.000000843 -0.000000418 28 6 -0.000001326 -0.000000711 -0.000000453 29 6 -0.000000030 0.000001012 0.000000370 30 6 0.000001332 0.000002745 0.000001277 31 6 0.000001448 0.000002625 0.000001185 32 1 0.000006551 -0.000006673 -0.000001759 33 1 0.000006826 0.000000935 0.000001184 34 1 -0.000001328 -0.000001203 -0.000000568 35 1 -0.000000104 0.000004728 0.000001810 36 1 0.000000105 0.000004846 0.000001859 37 1 0.000000143 0.000001515 0.000000613 38 1 -0.000000793 -0.000001713 -0.000000770 39 1 -0.000004432 -0.000005802 -0.000002781 40 1 -0.000003489 -0.000002507 -0.000001412 41 1 -0.000002280 -0.000002245 -0.000001147 42 1 -0.000000170 0.000001065 0.000000382 43 1 0.000002421 0.000004148 0.000001888 44 1 0.000004039 0.000002340 0.000001374 45 1 0.000003103 0.000000086 0.000000421 46 1 -0.000004994 0.000001766 0.000000068 47 1 -0.000004957 0.000005014 0.000001321 48 1 -0.000004217 0.000003488 0.000000832 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007441 RMS 0.000002781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000116 RMS 0.000000029 Search for a local minimum. Step number 105 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 19 105 DE= -1.23D-11 DEPred=-3.30D-11 R= 3.72D-01 Trust test= 3.72D-01 RLast= 1.60D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 Eigenvalues --- 0.00184 0.00231 0.00298 0.00356 0.00694 Eigenvalues --- 0.00888 0.01141 0.01372 0.01690 0.01762 Eigenvalues --- 0.01822 0.01899 0.01961 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02292 Eigenvalues --- 0.02304 0.02312 0.02318 0.02331 0.02562 Eigenvalues --- 0.02598 0.02665 0.03184 0.03876 0.04741 Eigenvalues --- 0.04828 0.04977 0.05388 0.05462 0.05592 Eigenvalues --- 0.05697 0.05958 0.05987 0.06574 0.07006 Eigenvalues --- 0.07577 0.08329 0.08536 0.09623 0.12794 Eigenvalues --- 0.14833 0.15577 0.15899 0.15904 0.15994 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16025 Eigenvalues --- 0.16030 0.16088 0.16199 0.16523 0.17173 Eigenvalues --- 0.19187 0.19554 0.21197 0.22056 0.22259 Eigenvalues --- 0.22883 0.22958 0.23195 0.23658 0.24089 Eigenvalues --- 0.24317 0.24680 0.24971 0.25005 0.25065 Eigenvalues --- 0.25353 0.25662 0.25854 0.26556 0.26688 Eigenvalues --- 0.29530 0.30069 0.30542 0.31247 0.32540 Eigenvalues --- 0.33818 0.34744 0.34958 0.34989 0.35050 Eigenvalues --- 0.35126 0.35231 0.35465 0.35856 0.35951 Eigenvalues --- 0.35988 0.36008 0.36049 0.36071 0.36183 Eigenvalues --- 0.36411 0.36496 0.36822 0.37433 0.38881 Eigenvalues --- 0.39284 0.40667 0.41610 0.42417 0.42964 Eigenvalues --- 0.43287 0.43939 0.46104 0.46193 0.47048 Eigenvalues --- 0.47166 0.47388 0.47637 0.48045 0.48354 Eigenvalues --- 0.48841 0.49595 0.50779 0.52318 0.53068 Eigenvalues --- 0.53565 0.53758 0.54651 0.55803 0.60350 Eigenvalues --- 0.63673 0.68411 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-1.78005791D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84475411D-03 Quartic linear search produced a step of -0.39256. Iteration 1 RMS(Cart)= 0.00002066 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 -0.00000 0.00000 -0.00000 0.00000 3.27146 R2 3.23498 0.00000 -0.00000 0.00000 -0.00000 3.23498 R3 2.56207 -0.00000 -0.00000 0.00000 -0.00000 2.56207 R4 2.53989 0.00000 0.00000 -0.00000 0.00000 2.53989 R5 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R6 1.83791 0.00000 -0.00000 0.00000 -0.00000 1.83791 R7 2.54863 -0.00000 -0.00000 0.00000 -0.00000 2.54863 R8 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R9 2.72579 -0.00000 0.00000 -0.00000 -0.00000 2.72579 R10 2.49241 0.00000 0.00000 0.00000 0.00000 2.49241 R11 2.56234 -0.00000 -0.00000 -0.00000 -0.00000 2.56234 R12 2.49187 -0.00000 0.00000 -0.00000 0.00000 2.49187 R13 2.45953 -0.00000 -0.00000 -0.00000 -0.00000 2.45953 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19096 0.00000 0.00000 0.00000 0.00000 2.19096 R16 2.03606 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A2 1.85433 0.00000 -0.00000 0.00000 -0.00000 1.85433 A3 1.91575 0.00000 0.00000 -0.00000 0.00000 1.91575 A4 2.12737 0.00000 0.00000 0.00000 0.00000 2.12737 A5 2.23743 -0.00000 -0.00000 -0.00000 -0.00000 2.23743 A6 1.78478 -0.00000 -0.00000 -0.00000 -0.00000 1.78478 A7 1.78531 -0.00000 -0.00000 0.00000 0.00000 1.78531 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01154 0.00000 0.00000 -0.00000 0.00000 2.01154 A10 2.12122 -0.00000 -0.00000 -0.00000 -0.00000 2.12122 A11 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A12 1.92736 0.00000 -0.00000 0.00000 -0.00000 1.92736 A13 2.13894 0.00000 0.00000 0.00000 0.00000 2.13894 A14 2.21680 -0.00000 -0.00000 -0.00000 -0.00000 2.21680 A15 1.97138 -0.00000 -0.00000 0.00000 0.00000 1.97138 A16 1.87805 -0.00000 -0.00000 0.00000 -0.00000 1.87805 A17 1.88557 0.00000 0.00000 -0.00000 0.00000 1.88557 A18 1.93271 0.00000 -0.00000 -0.00000 -0.00000 1.93271 A19 1.89600 -0.00000 0.00000 -0.00000 0.00000 1.89600 A20 1.89846 -0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00536 D101 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D102 -0.00917 0.00000 0.00000 -0.00000 0.00000 -0.00917 D103 -0.00150 -0.00000 -0.00000 -0.00000 -0.00000 -0.00150 D104 3.13876 -0.00000 -0.00000 -0.00000 -0.00000 3.13875 D105 0.02865 0.00000 -0.00000 0.00000 -0.00000 0.02865 D106 -3.13394 0.00000 -0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11940 0.00000 -0.00000 0.00000 -0.00000 -3.11940 D108 0.00120 0.00000 0.00000 0.00000 0.00000 0.00120 D109 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D110 -0.00129 0.00000 -0.00000 0.00000 -0.00000 -0.00129 D111 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D112 -3.14153 -0.00000 -0.00000 0.00000 0.00000 -3.14153 D113 -3.13827 -0.00000 0.00000 0.00000 0.00000 -3.13827 D114 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D115 0.00435 0.00000 0.00000 -0.00000 0.00000 0.00435 D116 -3.14157 0.00000 0.00000 -0.00000 0.00000 -3.14157 D117 -0.00453 -0.00000 -0.00000 -0.00000 -0.00000 -0.00453 D118 3.13423 -0.00000 -0.00000 -0.00000 -0.00000 3.13423 D119 3.14144 -0.00000 -0.00000 0.00000 0.00000 3.14144 D120 -0.00298 -0.00000 -0.00000 0.00000 0.00000 -0.00298 D121 3.12265 -0.00000 0.00000 -0.00000 0.00000 3.12265 D122 0.00187 0.00000 -0.00000 0.00000 -0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 -0.00000 0.00000 -0.01617 D124 -3.13695 0.00000 -0.00000 0.00000 -0.00000 -3.13695 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 0.000021 0.000004 NO Predicted change in Energy=-1.001814D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902566 8.103150 6.706893 2 9 0 -1.698135 11.030773 3.033319 3 9 0 2.321051 9.169918 -0.074337 4 8 0 1.177344 8.315340 4.492186 5 7 0 1.079672 11.286617 4.980818 6 7 0 2.365394 11.070311 5.325868 7 7 0 2.158760 13.024920 4.211950 8 7 0 -0.480472 7.326289 6.511770 9 7 0 3.576955 4.014961 12.028674 10 6 0 2.968345 12.140023 4.844474 11 6 0 0.977431 12.448238 4.315449 12 6 0 0.046914 10.313780 5.240814 13 6 0 0.063491 9.133607 4.239442 14 6 0 -1.258091 8.319203 4.395838 15 6 0 -1.262405 7.089518 3.487063 16 6 0 -1.427847 7.895334 5.824283 17 6 0 -2.170515 7.374862 8.072261 18 6 0 -0.877185 7.027854 7.795471 19 6 0 2.820679 4.525131 11.313132 20 6 0 0.069112 6.385340 8.712504 21 6 0 -0.209294 6.270914 10.078629 22 6 0 0.686423 5.659997 10.934119 23 6 0 1.889786 5.153208 10.432600 24 6 0 2.181284 5.264713 9.070405 25 6 0 1.275644 5.875372 8.223221 26 6 0 0.192689 9.629688 2.811837 27 6 0 1.221293 9.171731 1.994935 28 6 0 1.317609 9.628086 0.693556 29 6 0 0.423885 10.533473 0.153340 30 6 0 -0.604498 11.000359 0.960162 31 6 0 -0.698083 10.542387 2.259015 32 1 0 4.029012 12.289393 4.960853 33 1 0 0.037746 12.824086 3.946419 34 1 0 0.992101 7.854243 5.328243 35 1 0 -2.085125 8.974991 4.125264 36 1 0 -2.727350 7.232218 8.981982 37 1 0 -1.127435 6.672843 10.482556 38 1 0 0.464605 5.578210 11.988079 39 1 0 3.110540 4.872062 8.684002 40 1 0 1.494792 5.956476 7.169162 41 1 0 1.937710 8.464926 2.381625 42 1 0 0.534348 10.864934 -0.868189 43 1 0 -1.329097 11.713537 0.596347 44 1 0 -0.907557 10.831501 5.209363 45 1 0 0.199096 9.920989 6.243255 46 1 0 -0.411936 6.452174 3.721634 47 1 0 -2.177896 6.517988 3.627582 48 1 0 -1.197584 7.387344 2.442089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849410 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647108 4.215477 4.784506 0.000000 5 N 5.382566 3.402120 5.619255 3.012770 0.000000 6 N 6.201829 4.665792 5.725004 3.113897 1.348677 7 N 7.487695 4.499048 5.767117 4.818905 2.185701 8 N 2.551103 5.225469 7.390825 2.793796 4.523501 9 N 9.328389 12.568397 13.214906 9.002780 10.430037 10 C 7.364275 5.127061 5.782319 4.237923 2.077012 11 C 6.297076 3.288118 5.641180 4.141503 1.342585 12 C 3.966825 2.903844 5.893297 2.414969 1.442428 13 C 3.993451 2.856098 4.868940 1.405029 2.493534 14 C 2.844635 3.066384 5.789338 2.437343 3.822680 15 C 3.752983 3.991144 5.463770 2.909517 5.033117 16 C 1.731180 4.206365 7.104401 2.955995 4.301149 17 C 1.711879 6.243377 9.474357 4.990951 5.951685 18 C 2.538391 6.274982 8.760766 4.097609 5.467048 19 C 8.171609 11.458550 12.308458 7.974431 9.425868 20 C 3.975452 7.546943 9.488607 4.771180 6.242533 21 C 4.688220 8.631877 10.857697 6.108256 7.266800 22 C 6.059643 9.846522 11.669518 6.985009 8.200932 23 C 6.749051 10.107834 11.256805 6.767213 8.246024 24 C 6.283983 9.205637 9.944670 5.592344 7.362173 25 C 4.971889 7.896620 8.988681 4.459118 6.311351 26 C 5.204073 2.363748 3.615427 2.349602 2.869953 27 C 6.352214 3.613493 2.343365 2.640378 3.661734 28 C 7.503034 4.066538 1.344051 4.021513 4.603037 29 C 7.740853 3.611724 2.347415 4.930862 4.929689 30 C 6.833729 2.344130 3.602713 4.781159 4.368530 31 C 5.531115 1.355791 4.055043 3.669335 3.335042 32 H 8.283722 6.172498 6.164527 4.913731 3.115215 33 H 6.209097 2.657632 5.893463 4.682450 2.125889 34 H 4.138969 4.753356 5.717078 0.972583 3.451024 35 H 2.844842 2.359734 6.090076 3.348653 4.011425 36 H 2.442387 7.132665 10.547888 6.047980 6.851342 37 H 4.410498 8.649184 11.383120 6.625280 7.511814 38 H 6.753080 10.704934 12.721975 8.011760 9.059024 39 H 7.106781 9.642785 9.787919 5.758883 7.680137 40 H 4.915145 7.283437 7.967257 3.582068 5.776813 41 H 6.501314 4.497515 2.583741 2.248332 3.931154 42 H 8.764799 4.498138 2.587584 5.970553 5.889489 43 H 7.269764 2.557575 4.499266 5.745220 5.020759 44 H 3.696831 2.323767 6.411104 3.345478 2.051449 45 H 3.624887 3.890347 6.706621 2.569303 2.057693 46 H 4.223829 4.805377 5.409689 2.567285 5.213663 47 H 3.538367 4.576958 6.401363 3.903287 5.931511 48 H 4.648429 3.724873 4.678756 3.271751 5.180287 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850054 6.687983 0.000000 9 N 9.806807 12.012153 7.606828 0.000000 10 C 1.318929 1.355934 6.151931 10.862770 0.000000 11 C 2.201379 1.318640 5.760527 11.720560 2.082932 12 C 2.440272 3.587302 3.289159 9.910164 3.467998 13 C 3.198422 4.419641 2.953941 9.960778 4.224071 14 C 4.643619 5.818286 2.463278 10.008214 5.715129 15 C 5.691120 6.889037 3.133102 10.287440 6.726768 16 C 4.971678 6.463437 1.301527 8.865654 6.189016 17 C 6.463241 8.097393 2.300812 7.744388 7.715779 18 C 5.740620 7.617308 1.376348 6.843749 7.044910 19 C 8.882230 11.095555 6.465073 1.159408 9.992594 20 C 6.220223 8.288886 2.455740 5.377791 7.515556 21 C 7.228553 9.254307 3.729590 4.819511 8.481758 22 C 7.971382 10.079555 4.867787 3.501338 9.180506 23 C 7.830519 10.036567 5.070830 2.586426 9.011439 24 C 6.910892 9.155649 4.228671 3.501590 8.108505 25 C 6.047281 8.245376 2.849240 4.820646 7.316217 26 C 3.621656 4.165735 4.410022 11.310548 4.258833 27 C 4.001086 4.543244 5.167538 11.524640 4.470214 28 C 4.963485 4.962369 6.510220 12.848996 5.124926 29 C 5.550919 5.068473 7.178685 13.908861 5.573331 30 C 5.280582 4.723195 6.658418 13.740171 5.399253 31 C 4.366828 4.258929 5.336344 12.503179 4.762325 32 H 2.094521 2.144691 6.882818 10.891495 1.077437 33 H 3.224369 2.146985 6.088953 12.467940 3.140519 34 H 3.497004 5.416928 1.961617 8.143545 4.744205 35 H 5.063491 5.866856 3.314897 10.914437 6.006018 36 H 7.350795 8.954478 3.340548 7.705669 8.581753 37 H 7.624239 9.511491 4.075867 5.620152 8.857395 38 H 8.840885 10.899167 5.825712 3.483120 10.017845 39 H 7.088766 9.347418 4.861809 3.484106 8.221037 40 H 5.505178 7.690829 2.492030 5.632028 6.768440 41 H 3.954682 4.918587 4.919572 10.749644 4.542485 42 H 6.462295 5.754309 8.247161 14.916725 6.339141 43 H 6.035841 5.192058 7.413525 14.629953 6.057763 44 H 3.283720 3.899772 3.763666 10.633864 4.107066 45 H 2.618280 4.195339 2.695623 8.930967 3.814373 46 H 5.622662 7.074594 2.924660 9.531955 6.711088 47 H 6.652015 7.841443 3.442839 10.486267 7.718283 48 H 5.880072 6.795566 4.132829 11.228169 6.761241 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439163 1.547847 0.000000 14 C 4.696057 2.528904 1.560222 0.000000 15 C 5.866768 3.896899 2.549975 1.529057 0.000000 16 C 5.365713 2.892099 2.503823 1.499645 2.477762 17 C 7.054243 4.644493 4.772260 3.903892 4.682961 18 C 6.703037 4.263512 4.238444 3.656524 4.326034 19 C 10.730367 8.836022 8.881285 8.881458 9.192117 20 C 7.544393 5.242687 5.249884 4.912728 5.438202 21 C 8.531230 6.309902 6.508881 6.131033 6.725169 22 C 9.485341 7.381083 7.567874 7.321313 7.829439 23 C 9.563963 7.548664 7.585126 7.508338 7.869313 24 C 8.698385 6.686881 6.541528 6.558261 6.809010 25 C 7.652593 5.486711 5.287335 5.200095 5.508815 26 C 3.289512 2.527679 1.516853 2.516186 3.004279 27 C 4.022406 3.635818 2.525820 3.555064 3.568026 28 C 4.602943 4.770995 3.793498 4.696200 4.572141 29 C 4.614747 5.106150 4.334252 5.072556 5.081152 30 C 3.982061 4.384029 3.832056 4.406773 4.702419 31 C 3.266273 3.081949 2.546910 3.134034 3.707946 32 H 3.123128 4.454047 5.119060 6.635895 7.563719 33 H 1.077244 2.824390 3.702183 4.709049 5.898022 34 H 4.704334 2.636351 1.919525 2.479704 3.009576 35 H 4.634530 2.753615 2.157487 1.089612 2.153875 36 H 7.918889 5.584703 5.822007 4.936899 5.688635 37 H 8.707403 6.489328 6.815434 6.306798 7.009191 38 H 10.311622 8.253828 8.534818 8.253657 8.805333 39 H 9.001825 7.131174 6.870181 7.025387 7.144784 40 H 7.110155 4.980057 4.552586 4.566417 4.737485 41 H 4.530848 3.894654 2.722372 3.780401 3.654377 42 H 5.438132 6.153152 5.413603 6.115846 6.037409 43 H 4.437519 5.042202 4.676269 5.095359 5.453645 44 H 2.639337 1.086296 2.183238 2.663895 4.134571 45 H 3.272496 1.087351 2.157227 2.846412 4.213052 46 H 6.183506 4.174979 2.772046 2.157853 1.088361 47 H 6.752564 4.686185 3.498521 2.163478 1.088354 48 H 5.818318 4.236232 2.805392 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715939 6.598199 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714136 3.015062 2.496367 3.708436 1.398893 22 C 5.964671 4.392390 3.763910 2.446757 2.417182 23 C 6.305754 5.195478 4.257332 1.427017 2.791368 24 C 5.521169 4.938337 3.753446 2.446555 2.417678 25 C 4.140534 3.761285 2.479084 3.709155 1.398279 26 C 3.835225 6.192013 5.722829 10.258404 6.734904 27 C 4.828150 7.187974 6.530392 10.534597 7.363235 28 C 6.071599 8.466953 7.874993 11.877490 8.739432 29 C 6.522904 8.911624 8.507897 12.899061 9.517992 30 C 5.829130 8.135022 7.910537 12.682445 9.047152 31 C 4.500064 6.781968 6.560210 11.426552 7.714736 32 H 7.059078 8.501035 7.732374 10.104221 8.038254 33 H 5.474206 7.182828 7.017735 11.440535 8.010868 34 H 2.470606 4.214449 3.203804 7.088412 3.803000 35 H 2.117625 4.259869 4.326763 9.774130 5.691204 36 H 3.478433 1.076107 2.207416 6.598727 2.934284 37 H 4.825375 2.718523 2.721963 4.570572 2.155799 38 H 6.851484 5.050292 4.634634 2.667511 3.396655 39 H 6.157527 5.876034 4.619403 2.667716 3.397220 40 H 3.756287 4.032602 2.677011 4.580308 2.144386 41 H 4.848020 7.102751 6.268854 9.801706 6.920719 42 H 7.580100 9.971386 9.579907 13.921387 10.586449 43 H 6.474546 8.684548 8.601583 13.555196 9.809011 44 H 3.044652 4.662574 4.599631 9.535515 5.744060 45 H 2.631684 3.929768 3.455138 7.854402 4.314499 46 H 2.745163 4.782458 4.140533 8.473143 5.014445 47 H 2.699102 4.526528 4.395806 9.382159 5.560852 48 H 3.427872 5.713631 5.374996 10.150571 6.475078 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015561 9.053932 8.999724 7.885251 6.674636 27 C 8.706746 9.619115 9.369610 8.139327 7.047020 28 C 10.083731 11.000602 10.733168 9.484543 8.413113 29 C 10.820429 11.834057 11.694414 10.505348 9.356623 30 C 10.279605 11.387088 11.407792 10.316698 9.085838 31 C 8.923607 10.050474 10.126589 9.085133 7.826135 32 H 8.965319 9.528992 9.243454 8.345576 7.704787 33 H 8.978257 10.028605 10.214841 9.380518 8.252761 34 H 5.149412 6.027769 5.844304 4.703573 3.518128 35 H 6.802450 8.064191 8.377854 7.511513 6.139679 36 H 2.909870 4.235158 5.267307 5.289006 4.294265 37 H 1.080595 2.125994 3.378670 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399719 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286566 9.087271 8.705628 7.418926 6.424046 42 H 11.894993 12.899961 12.734554 11.526081 10.397067 43 H 10.990441 12.148136 12.253612 11.212483 9.951787 44 H 6.707926 7.877694 8.206726 7.445651 6.197816 45 H 5.310360 6.355922 6.568164 5.796788 4.631008 46 H 6.362807 7.338521 7.212649 6.061700 4.841995 47 H 6.749255 7.894679 8.044683 7.085018 5.784444 48 H 7.780737 8.868358 8.852766 7.736723 6.467179 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390002 2.373276 2.711019 2.385951 1.380404 32 H 5.139034 5.138071 5.713500 6.260382 6.255922 33 H 3.393444 4.306828 4.736410 4.447860 3.557554 34 H 3.181755 3.591552 4.973208 5.854978 5.614919 35 H 2.709641 3.938198 4.876654 4.949766 4.038842 36 H 7.234997 8.256653 9.528897 9.938486 9.113451 37 H 8.326199 9.154270 10.513620 11.135698 10.472671 38 H 10.034532 10.646544 12.028938 12.830329 12.335220 39 H 8.101307 8.173128 9.470036 10.584984 10.536377 40 H 5.845873 6.097974 7.446179 8.444969 8.270396 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140641 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898797 4.197545 5.176107 5.236882 4.263340 45 H 3.443766 4.433339 5.668864 6.124765 5.451778 46 H 3.360044 3.611774 4.716672 5.485282 5.324358 47 H 3.995972 4.611114 5.522659 5.913014 5.448152 48 H 2.664148 3.038906 3.795325 4.214934 3.949904 31 32 33 34 35 31 C 0.000000 32 H 5.718163 0.000000 33 H 2.931710 4.152732 0.000000 34 H 4.416221 5.387797 5.245910 0.000000 35 H 2.804193 7.004723 4.399329 3.488919 0.000000 36 H 7.763597 9.348419 8.016960 5.250814 5.199752 37 H 9.098590 9.414020 9.050775 5.696936 6.828778 38 H 10.984061 10.350212 10.832970 7.057761 8.936616 39 H 9.377561 8.349983 9.753023 4.964101 8.038100 40 H 7.067448 7.169709 7.724838 2.691319 5.585029 41 H 3.358316 5.064831 5.006069 3.154309 4.414028 42 H 3.376734 6.944026 5.221623 6.904316 5.947109 43 H 2.129375 6.934686 3.784780 6.532454 4.530394 44 H 2.971872 5.153341 2.541460 3.533681 2.451238 45 H 4.131009 4.682109 3.705329 2.395317 3.255528 46 H 4.353272 7.438468 6.391714 2.553098 3.054028 47 H 4.500956 8.579769 6.691607 3.837539 2.508617 48 H 3.199581 7.595496 5.774705 3.652752 2.478191 36 37 38 39 40 36 H 0.000000 37 H 2.263702 0.000000 38 H 4.686249 2.449370 0.000000 39 H 6.303974 4.943485 4.291451 0.000000 40 H 4.768681 4.285771 4.942301 2.466037 0.000000 41 H 8.176005 8.844871 10.138398 7.348751 5.423006 42 H 10.993689 12.213704 13.901006 11.567007 9.466490 43 H 9.610215 11.098937 13.062587 11.485919 9.182592 44 H 5.522603 6.719326 8.685096 7.983304 5.777366 45 H 4.826407 5.502891 7.206471 6.318656 4.272410 46 H 5.800076 6.802257 8.358604 6.287264 3.970740 47 H 5.429699 6.936722 8.818385 7.499601 5.132905 48 H 6.718218 8.072455 9.857066 7.990497 5.625076 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517424 0.000000 44 H 4.657502 6.246347 4.715465 0.000000 45 H 4.478290 7.181648 6.118512 1.767101 0.000000 46 H 3.371591 6.436955 6.187936 4.651611 4.331814 47 H 4.720295 6.816463 6.074749 4.766780 4.906348 48 H 3.315857 5.104035 4.705318 4.427657 4.776917 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389121 0.0704131 0.0657429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6405136106 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6006617707 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= -0.000001 -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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3298. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2380 611. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3298. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2906 2692. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 A.U. after 3 cycles NFock= 3 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 0.000000090 0.000005673 0.000002199 2 9 0.000002853 0.000004282 0.000002018 3 9 -0.000002749 -0.000002377 -0.000001225 4 8 -0.000001044 -0.000001327 -0.000000648 5 7 0.000004823 -0.000001289 0.000000122 6 7 0.000004578 -0.000003650 -0.000000874 7 7 0.000007402 -0.000003014 -0.000000342 8 7 -0.000001464 0.000001236 0.000000317 9 7 -0.000003683 -0.000007397 -0.000003355 10 6 0.000006159 -0.000004783 -0.000000944 11 6 0.000006315 -0.000000926 0.000000418 12 6 0.000003127 0.000000591 0.000000612 13 6 0.000000252 0.000000747 0.000000387 14 6 -0.000001129 0.000003145 0.000001074 15 6 -0.000004020 0.000003369 0.000000803 16 6 -0.000000865 0.000003127 0.000001147 17 6 -0.000000254 0.000004000 0.000001499 18 6 -0.000001083 0.000001711 0.000000485 19 6 -0.000002991 -0.000006017 -0.000002455 20 6 -0.000001615 -0.000000252 -0.000000300 21 6 -0.000000884 -0.000000015 -0.000000161 22 6 -0.000001502 -0.000001820 -0.000000852 23 6 -0.000002728 -0.000003934 -0.000001937 24 6 -0.000003423 -0.000004190 -0.000002177 25 6 -0.000002935 -0.000002348 -0.000001266 26 6 0.000000194 0.000000817 0.000000392 27 6 -0.000001186 -0.000000863 -0.000000554 28 6 -0.000001356 -0.000000706 -0.000000458 29 6 -0.000000033 0.000001006 0.000000412 30 6 0.000001399 0.000002738 0.000001148 31 6 0.000001371 0.000002683 0.000001166 32 1 0.000006554 -0.000006648 -0.000001758 33 1 0.000006801 0.000000899 0.000001160 34 1 -0.000001333 -0.000001172 -0.000000620 35 1 -0.000000128 0.000004749 0.000001798 36 1 0.000000116 0.000004823 0.000001867 37 1 0.000000165 0.000001554 0.000000619 38 1 -0.000000780 -0.000001708 -0.000000726 39 1 -0.000004410 -0.000005842 -0.000002776 40 1 -0.000003505 -0.000002528 -0.000001382 41 1 -0.000002285 -0.000002238 -0.000001137 42 1 -0.000000179 0.000001059 0.000000405 43 1 0.000002412 0.000004142 0.000001901 44 1 0.000004034 0.000002342 0.000001396 45 1 0.000003113 0.000000065 0.000000403 46 1 -0.000005018 0.000001763 0.000000063 47 1 -0.000004966 0.000005025 0.000001321 48 1 -0.000004211 0.000003495 0.000000814 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007402 RMS 0.000002782 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 0.000000034 Search for a local minimum. Step number 106 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 106 DE= -1.27D-11 DEPred=-1.00D-11 R= 1.27D+00 Trust test= 1.27D+00 RLast= 6.25D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 Eigenvalues --- 0.00226 0.00230 0.00278 0.00355 0.00695 Eigenvalues --- 0.00888 0.01136 0.01369 0.01689 0.01760 Eigenvalues --- 0.01820 0.01896 0.01960 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02243 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02292 Eigenvalues --- 0.02304 0.02312 0.02318 0.02330 0.02556 Eigenvalues --- 0.02596 0.02663 0.03186 0.03875 0.04740 Eigenvalues --- 0.04831 0.04971 0.05391 0.05460 0.05590 Eigenvalues --- 0.05697 0.05942 0.05991 0.06553 0.06958 Eigenvalues --- 0.07571 0.08325 0.08489 0.09622 0.12790 Eigenvalues --- 0.14809 0.15563 0.15897 0.15904 0.15993 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16025 Eigenvalues --- 0.16030 0.16085 0.16202 0.16529 0.17167 Eigenvalues --- 0.19186 0.19529 0.21204 0.22057 0.22252 Eigenvalues --- 0.22880 0.22961 0.23178 0.23656 0.24097 Eigenvalues --- 0.24306 0.24671 0.24972 0.25004 0.25066 Eigenvalues --- 0.25349 0.25652 0.25855 0.26547 0.26655 Eigenvalues --- 0.29488 0.30050 0.30519 0.31213 0.32509 Eigenvalues --- 0.33792 0.34734 0.34952 0.34989 0.35052 Eigenvalues --- 0.35134 0.35228 0.35461 0.35855 0.35950 Eigenvalues --- 0.35988 0.36008 0.36051 0.36068 0.36180 Eigenvalues --- 0.36411 0.36496 0.36800 0.37426 0.38972 Eigenvalues --- 0.39290 0.40600 0.41633 0.42417 0.42956 Eigenvalues --- 0.43265 0.43961 0.46079 0.46188 0.47045 Eigenvalues --- 0.47172 0.47412 0.47635 0.48048 0.48346 Eigenvalues --- 0.48839 0.49606 0.50797 0.52308 0.53032 Eigenvalues --- 0.53516 0.53733 0.54639 0.55808 0.60383 Eigenvalues --- 0.63679 0.68695 1.29260 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-2.07622531D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.26349977D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003166 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 0.00000 0.00000 -0.00000 -0.00000 3.27146 R2 3.23498 0.00000 0.00000 0.00000 0.00000 3.23498 R3 2.56207 0.00000 0.00000 0.00000 0.00000 2.56207 R4 2.53989 -0.00000 0.00000 -0.00000 -0.00000 2.53989 R5 2.65512 0.00000 0.00000 -0.00000 -0.00000 2.65512 R6 1.83791 -0.00000 0.00000 0.00000 0.00000 1.83792 R7 2.54863 -0.00000 0.00000 -0.00000 -0.00000 2.54863 R8 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R9 2.72579 -0.00000 0.00000 -0.00000 -0.00000 2.72579 R10 2.49241 -0.00000 0.00000 -0.00000 -0.00000 2.49241 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49187 0.00000 0.00000 -0.00000 -0.00000 2.49187 R13 2.45953 -0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19096 -0.00000 0.00000 -0.00000 -0.00000 2.19096 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92501 0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05480 -0.00000 0.00000 0.00000 0.00000 2.05480 R21 2.94839 -0.00000 0.00000 0.00000 0.00000 2.94839 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05907 0.00000 0.00000 -0.00000 -0.00000 2.05907 R26 2.05670 0.00000 0.00000 -0.00000 -0.00000 2.05670 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58397 0.00000 0.00000 -0.00000 -0.00000 2.58397 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69667 0.00000 0.00000 0.00000 0.00000 2.69667 R33 2.64352 -0.00000 0.00000 -0.00000 -0.00000 2.64352 R34 2.64236 -0.00000 0.00000 0.00000 0.00000 2.64236 R35 2.60987 0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64087 0.00000 0.00000 0.00000 0.00000 2.64087 R40 2.61221 -0.00000 0.00000 -0.00000 -0.00000 2.61221 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62874 0.00000 0.00000 0.00000 0.00000 2.62874 R44 2.62672 0.00000 0.00000 0.00000 0.00000 2.62672 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 -0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85433 -0.00000 0.00000 0.00000 0.00000 1.85433 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12737 0.00000 0.00000 0.00000 0.00000 2.12737 A5 2.23743 -0.00000 0.00000 -0.00000 -0.00000 2.23743 A6 1.78478 -0.00000 0.00000 -0.00000 -0.00000 1.78478 A7 1.78531 -0.00000 0.00000 -0.00000 -0.00000 1.78531 A8 1.95806 -0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01154 0.00000 0.00000 0.00000 0.00000 2.01154 A10 2.12122 -0.00000 0.00000 0.00000 0.00000 2.12122 A11 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13894 0.00000 0.00000 -0.00000 -0.00000 2.13894 A14 2.21680 0.00000 0.00000 0.00000 0.00000 2.21680 A15 1.97138 0.00000 0.00000 0.00000 0.00000 1.97138 A16 1.87805 0.00000 0.00000 0.00000 0.00000 1.87805 A17 1.88557 -0.00000 0.00000 -0.00000 -0.00000 1.88557 A18 1.93271 -0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89845 0.00000 0.00000 0.00000 0.00000 1.89846 A21 1.91363 0.00000 0.00000 -0.00000 -0.00000 1.91363 A22 1.92781 0.00000 0.00000 0.00000 0.00000 1.92782 A23 1.86737 -0.00000 0.00000 0.00000 0.00000 1.86737 A24 1.90082 -0.00000 0.00000 -0.00000 -0.00000 1.90082 A25 1.93953 -0.00000 0.00000 0.00000 0.00000 1.93953 A26 1.91474 0.00000 0.00000 -0.00000 -0.00000 1.91474 A27 1.94185 0.00000 0.00000 -0.00000 -0.00000 1.94185 A28 1.91654 -0.00000 0.00000 -0.00000 -0.00000 1.91654 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87955 A30 1.91611 0.00000 0.00000 0.00000 0.00000 1.91611 A31 1.91165 -0.00000 0.00000 0.00000 0.00000 1.91165 A32 1.89729 0.00000 0.00000 0.00000 0.00000 1.89729 A33 1.91840 -0.00000 0.00000 0.00000 0.00000 1.91840 A34 1.92619 -0.00000 0.00000 -0.00000 -0.00000 1.92619 A35 1.92875 -0.00000 0.00000 -0.00000 -0.00000 1.92875 A36 1.89860 0.00000 0.00000 -0.00000 -0.00000 1.89860 A37 1.89715 0.00000 0.00000 -0.00000 -0.00000 1.89715 A38 1.89412 0.00000 0.00000 0.00000 0.00000 1.89412 A39 1.98586 0.00000 0.00000 0.00000 0.00000 1.98586 A40 2.15092 0.00000 0.00000 0.00000 0.00000 2.15092 A41 2.14637 -0.00000 0.00000 -0.00000 -0.00000 2.14637 A42 1.92942 0.00000 0.00000 -0.00000 -0.00000 1.92942 A43 2.10526 -0.00000 0.00000 0.00000 0.00000 2.10526 A44 2.24839 -0.00000 0.00000 -0.00000 -0.00000 2.24838 A45 1.98930 0.00000 0.00000 0.00000 0.00000 1.98931 A46 2.08563 -0.00000 0.00000 -0.00000 -0.00000 2.08563 A47 2.20822 0.00000 0.00000 -0.00000 -0.00000 2.20822 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.09200 -0.00000 0.00000 -0.00000 -0.00000 2.09200 A50 2.07558 0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09869 0.00000 0.00000 -0.00000 -0.00000 2.09869 A53 2.07607 -0.00000 0.00000 0.00000 0.00000 2.07607 A54 2.08995 -0.00000 0.00000 -0.00000 -0.00000 2.08995 A55 2.09985 0.00000 0.00000 0.00000 0.00000 2.09985 A56 2.09336 -0.00000 0.00000 0.00000 0.00000 2.09336 A57 2.09376 0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09498 0.00000 0.00000 -0.00000 -0.00000 2.09498 A59 2.09444 -0.00000 0.00000 0.00000 0.00000 2.09444 A60 2.08976 -0.00000 0.00000 -0.00000 -0.00000 2.08976 A61 2.09333 -0.00000 0.00000 -0.00000 -0.00000 2.09333 A62 2.10009 0.00000 0.00000 0.00000 0.00000 2.10009 A63 2.10828 0.00000 0.00000 -0.00000 -0.00000 2.10828 A64 2.08217 -0.00000 0.00000 -0.00000 -0.00000 2.08216 A65 2.09272 -0.00000 0.00000 0.00000 0.00000 2.09272 A66 2.10367 0.00000 0.00000 -0.00000 -0.00000 2.10367 A67 2.13468 0.00000 0.00000 0.00000 0.00000 2.13468 A68 2.04482 -0.00000 0.00000 -0.00000 -0.00000 2.04482 A69 2.08939 -0.00000 0.00000 0.00000 0.00000 2.08939 A70 2.09042 -0.00000 0.00000 -0.00000 -0.00000 2.09042 A71 2.10338 0.00000 0.00000 0.00000 0.00000 2.10338 A72 2.06839 -0.00000 0.00000 0.00000 0.00000 2.06839 A73 2.07459 -0.00000 0.00000 0.00000 0.00000 2.07459 A74 2.14020 0.00000 0.00000 -0.00000 -0.00000 2.14020 A75 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 A76 2.09992 -0.00000 0.00000 -0.00000 -0.00000 2.09992 A77 2.12063 -0.00000 0.00000 -0.00000 -0.00000 2.12063 A78 2.07782 0.00000 0.00000 0.00000 0.00000 2.07782 A79 2.12174 0.00000 0.00000 0.00000 0.00000 2.12174 A80 2.08362 -0.00000 0.00000 -0.00000 -0.00000 2.08362 A81 2.07383 0.00000 0.00000 0.00000 0.00000 2.07383 A82 2.05767 0.00000 0.00000 -0.00000 -0.00000 2.05767 A83 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 A85 3.14147 0.00000 0.00000 -0.00000 -0.00000 3.14147 D1 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D2 3.13292 0.00000 0.00000 0.00001 0.00001 3.13293 D3 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D4 -3.12095 -0.00000 0.00000 0.00000 0.00000 -3.12094 D5 1.24345 -0.00000 0.00000 0.00001 0.00001 1.24346 D6 -0.85139 0.00000 0.00000 0.00001 0.00001 -0.85138 D7 -2.93463 -0.00000 0.00000 0.00001 0.00001 -2.93462 D8 0.00645 0.00000 0.00000 0.00000 0.00000 0.00645 D9 3.07608 0.00000 0.00000 0.00000 0.00000 3.07608 D10 -0.00818 0.00000 0.00000 0.00000 0.00000 -0.00818 D11 -3.13728 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D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12265 0.00000 0.00000 -0.00000 -0.00000 3.12265 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 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=-1.145948D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902555 8.103174 6.706901 2 9 0 -1.698147 11.030758 3.033304 3 9 0 2.321071 9.169927 -0.074324 4 8 0 1.177348 8.315356 4.492196 5 7 0 1.079655 11.286629 4.980823 6 7 0 2.365372 11.070335 5.325897 7 7 0 2.158744 13.024930 4.211954 8 7 0 -0.480471 7.326283 6.511767 9 7 0 3.576949 4.014924 12.028656 10 6 0 2.968324 12.140045 4.844502 11 6 0 0.977417 12.448242 4.315439 12 6 0 0.046898 10.313788 5.240811 13 6 0 0.063490 9.133612 4.239444 14 6 0 -1.258087 8.319199 4.395837 15 6 0 -1.262388 7.089511 3.487066 16 6 0 -1.427845 7.895335 5.824282 17 6 0 -2.170503 7.374886 8.072269 18 6 0 -0.877179 7.027862 7.795472 19 6 0 2.820674 4.525102 11.313118 20 6 0 0.069116 6.385340 8.712502 21 6 0 -0.209267 6.270956 10.078635 22 6 0 0.686448 5.660030 10.934122 23 6 0 1.889785 5.153189 10.432589 24 6 0 2.181259 5.264654 9.070386 25 6 0 1.275621 5.875322 8.223207 26 6 0 0.192690 9.629690 2.811838 27 6 0 1.221302 9.171738 1.994943 28 6 0 1.317621 9.628089 0.693562 29 6 0 0.423892 10.533466 0.153337 30 6 0 -0.604500 11.000345 0.960152 31 6 0 -0.698087 10.542378 2.259007 32 1 0 4.028988 12.289424 4.960899 33 1 0 0.037736 12.824079 3.946388 34 1 0 0.992103 7.854254 5.328250 35 1 0 -2.085125 8.974980 4.125257 36 1 0 -2.727334 7.232251 8.981995 37 1 0 -1.127386 6.672926 10.482570 38 1 0 0.464649 5.578275 11.988088 39 1 0 3.110495 4.871963 8.683974 40 1 0 1.494750 5.956396 7.169141 41 1 0 1.937724 8.464941 2.381639 42 1 0 0.534357 10.864924 -0.868192 43 1 0 -1.329103 11.713516 0.596331 44 1 0 -0.907575 10.831505 5.209350 45 1 0 0.199073 9.921001 6.243255 46 1 0 -0.411916 6.452173 3.721643 47 1 0 -2.177875 6.517975 3.627582 48 1 0 -1.197563 7.387333 2.442092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849398 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647100 4.215477 4.784506 0.000000 5 N 5.382538 3.402129 5.619257 3.012766 0.000000 6 N 6.201796 4.665805 5.725024 3.113899 1.348677 7 N 7.487670 4.499061 5.767112 4.818897 2.185701 8 N 2.551103 5.225474 7.390822 2.793795 4.523507 9 N 9.328388 12.568410 13.214893 9.002778 10.430058 10 C 7.364244 5.127077 5.782334 4.237920 2.077012 11 C 6.297054 3.288127 5.641167 4.141493 1.342585 12 C 3.966800 2.903845 5.893297 2.414969 1.442428 13 C 3.993441 2.856099 4.868940 1.405029 2.493534 14 C 2.844636 3.066383 5.789339 2.437344 3.822680 15 C 3.752998 3.991143 5.463772 2.909518 5.033117 16 C 1.731179 4.206365 7.104401 2.955994 4.301145 17 C 1.711879 6.243372 9.474354 4.990942 5.951663 18 C 2.538391 6.274983 8.760761 4.097603 5.467042 19 C 8.171608 11.458562 12.308446 7.974429 9.425887 20 C 3.975452 7.546948 9.488600 4.771176 6.242536 21 C 4.688221 8.631870 10.857680 6.108238 7.266773 22 C 6.059644 9.846520 11.669501 6.984994 8.200914 23 C 6.749050 10.107844 11.256794 6.767210 8.246038 24 C 6.283981 9.205657 9.944669 5.592356 7.362217 25 C 4.971887 7.896639 8.988682 4.459132 6.311394 26 C 5.204067 2.363749 3.615427 2.349602 2.869956 27 C 6.352211 3.613494 2.343365 2.640379 3.661735 28 C 7.503032 4.066538 1.344051 4.021513 4.603041 29 C 7.740850 3.611724 2.347415 4.930862 4.929695 30 C 6.833724 2.344130 3.602712 4.781159 4.368538 31 C 5.531108 1.355791 4.055043 3.669335 3.335049 32 H 8.283689 6.172515 6.164552 4.913731 3.115215 33 H 6.209081 2.657633 5.893434 4.682436 2.125889 34 H 4.138961 4.753357 5.717076 0.972583 3.451024 35 H 2.844842 2.359733 6.090078 3.348653 4.011427 36 H 2.442388 7.132658 10.547886 6.047970 6.851315 37 H 4.410500 8.649165 11.383097 6.625252 7.511758 38 H 6.753082 10.704926 12.721952 8.011738 9.058991 39 H 7.106779 9.642814 9.787924 5.758907 7.680206 40 H 4.915141 7.283467 7.967269 3.582104 5.776887 41 H 6.501312 4.497515 2.583741 2.248332 3.931152 42 H 8.764797 4.498138 2.587584 5.970553 5.889496 43 H 7.269759 2.557575 4.499266 5.745221 5.020769 44 H 3.696808 2.323765 6.411101 3.345478 2.051449 45 H 3.624853 3.890347 6.706623 2.569305 2.057692 46 H 4.223843 4.805377 5.409692 2.567287 5.213662 47 H 3.538393 4.576956 6.401365 3.903288 5.931511 48 H 4.648443 3.724871 4.678758 3.271752 5.180288 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850055 6.687988 0.000000 9 N 9.806820 12.012174 7.606827 0.000000 10 C 1.318929 1.355934 6.151932 10.862784 0.000000 11 C 2.201379 1.318640 5.760535 11.720586 2.082932 12 C 2.440272 3.587302 3.289169 9.910186 3.467998 13 C 3.198428 4.419638 2.953944 9.960782 4.224074 14 C 4.643622 5.818287 2.463276 10.008211 5.715131 15 C 5.691125 6.889036 3.133093 10.287420 6.726772 16 C 4.971670 6.463433 1.301527 8.865653 6.189010 17 C 6.463208 8.097371 2.300812 7.744388 7.715748 18 C 5.740604 7.617300 1.376347 6.843748 7.044895 19 C 8.882240 11.095574 6.465071 1.159408 9.992605 20 C 6.220214 8.288887 2.455739 5.377791 7.515549 21 C 7.228508 9.254275 3.729587 4.819511 8.481713 22 C 7.971347 10.079532 4.867784 3.501339 9.180470 23 C 7.830524 10.036581 5.070828 2.586426 9.011444 24 C 6.910936 9.155696 4.228671 3.501590 8.108550 25 C 6.047323 8.245420 2.849241 4.820646 7.316259 26 C 3.621671 4.165736 4.410023 11.310549 4.258844 27 C 4.001103 4.543240 5.167537 11.524634 4.470226 28 C 4.963505 4.962368 6.510219 12.848989 5.124944 29 C 5.550941 5.068479 7.178685 13.908858 5.573353 30 C 5.280603 4.723206 6.658419 13.740174 5.399274 31 C 4.366845 4.258938 5.336346 12.503185 4.762342 32 H 2.094521 2.144691 6.882818 10.891504 1.077437 33 H 3.224369 2.146985 6.088963 12.467971 3.140519 34 H 3.497006 5.416924 1.961616 8.143544 4.744204 35 H 5.063494 5.866860 3.314898 10.914437 6.006023 36 H 7.350755 8.954451 3.340548 7.705668 8.581714 37 H 7.624162 9.511427 4.075863 5.620153 8.857317 38 H 8.840830 10.899124 5.825709 3.483120 10.017787 39 H 7.088844 9.347495 4.861810 3.484106 8.221118 40 H 5.505262 7.690905 2.492033 5.632029 6.768522 41 H 3.954696 4.918578 4.919569 10.749634 4.542491 42 H 6.462318 5.754315 8.247160 14.916720 6.339165 43 H 6.035862 5.192073 7.413527 14.629960 6.057786 44 H 3.283718 3.899773 3.763680 10.633892 4.107066 45 H 2.618275 4.195339 2.695634 8.930994 3.814370 46 H 5.622667 7.074591 2.924646 9.531929 6.711090 47 H 6.652019 7.841443 3.442828 10.486243 7.718287 48 H 5.880081 6.795566 4.132820 11.228148 6.761248 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439158 1.547846 0.000000 14 C 4.696056 2.528904 1.560223 0.000000 15 C 5.866765 3.896899 2.549976 1.529057 0.000000 16 C 5.365711 2.892096 2.503822 1.499645 2.477763 17 C 7.054227 4.644476 4.772252 3.903893 4.682969 18 C 6.703036 4.263511 4.238441 3.656523 4.326032 19 C 10.730389 8.836042 8.881289 8.881455 9.192099 20 C 7.544399 5.242694 5.249884 4.912726 5.438193 21 C 8.531209 6.309886 6.508868 6.131029 6.725168 22 C 9.485329 7.381076 7.567864 7.321309 7.829433 23 C 9.563982 7.548680 7.585129 7.508335 7.869296 24 C 8.698431 6.686920 6.541544 6.558259 6.808985 25 C 7.652637 5.486750 5.287351 5.200094 5.508791 26 C 3.289506 2.527679 1.516853 2.516187 3.004279 27 C 4.022395 3.635818 2.525820 3.555066 3.568028 28 C 4.602933 4.770995 3.793498 4.696201 4.572143 29 C 4.614742 5.106151 4.334252 5.072557 5.081153 30 C 3.982062 4.384030 3.832056 4.406773 4.702418 31 C 3.266274 3.081950 2.546910 3.134034 3.707945 32 H 3.123128 4.454047 5.119064 6.635898 7.563725 33 H 1.077244 2.824389 3.702174 4.709045 5.898014 34 H 4.704331 2.636355 1.919526 2.479702 3.009571 35 H 4.634532 2.753614 2.157487 1.089612 2.153875 36 H 7.918869 5.584683 5.821998 4.936900 5.688645 37 H 8.707353 6.489288 6.815409 6.306792 7.009198 38 H 10.311592 8.253808 8.534802 8.253652 8.805332 39 H 9.001895 7.131231 6.870207 7.025387 7.144751 40 H 7.110226 4.980121 4.552618 4.566417 4.737450 41 H 4.530834 3.894654 2.722372 3.780402 3.654380 42 H 5.438127 6.153153 5.413603 6.115846 6.037410 43 H 4.437525 5.042204 4.676269 5.095359 5.453643 44 H 2.639340 1.086296 2.183238 2.663897 4.134571 45 H 3.272498 1.087351 2.157227 2.846409 4.213050 46 H 6.183501 4.174979 2.772047 2.157853 1.088361 47 H 6.752562 4.686185 3.498522 2.163477 1.088354 48 H 5.818314 4.236232 2.805391 2.165446 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715938 6.598199 5.684343 0.000000 20 C 3.586473 2.530809 1.466033 4.218384 0.000000 21 C 4.714134 3.015065 2.496367 3.708436 1.398893 22 C 5.964669 4.392392 3.763910 2.446757 2.417182 23 C 6.305753 5.195478 4.257332 1.427018 2.791367 24 C 5.521169 4.938335 3.753446 2.446555 2.417678 25 C 4.140534 3.761283 2.479083 3.709156 1.398279 26 C 3.835224 6.192007 5.722826 10.258405 6.734903 27 C 4.828150 7.187970 6.530389 10.534591 7.363230 28 C 6.071598 8.466950 7.874989 11.877483 8.739427 29 C 6.522904 8.911620 8.507894 12.899058 9.517989 30 C 5.829129 8.135018 7.910536 12.682448 9.047152 31 C 4.500063 6.781963 6.560209 11.426558 7.714737 32 H 7.059070 8.500999 7.732355 10.104227 8.038241 33 H 5.474206 7.182821 7.017739 11.440563 8.010880 34 H 2.470603 4.214440 3.203798 7.088411 3.802995 35 H 2.117626 4.259870 4.326763 9.774130 5.691204 36 H 3.478434 1.076107 2.207416 6.598726 2.934283 37 H 4.825371 2.718528 2.721963 4.570573 2.155798 38 H 6.851482 5.050295 4.634634 2.667511 3.396655 39 H 6.157527 5.876031 4.619402 2.667716 3.397220 40 H 3.756286 4.032596 2.677009 4.580309 2.144385 41 H 4.848020 7.102747 6.268849 9.801696 6.920712 42 H 7.580100 9.971383 9.579904 13.921383 10.586446 43 H 6.474545 8.684544 8.601583 13.555201 9.809012 44 H 3.044654 4.662564 4.599636 9.535541 5.744074 45 H 2.631677 3.929743 3.455134 7.854427 4.314507 46 H 2.745163 4.782465 4.140527 8.473118 5.014432 47 H 2.699103 4.526543 4.395805 9.382137 5.560843 48 H 3.427872 5.713638 5.374993 10.150552 6.475068 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782773 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015548 9.053921 8.999724 7.885263 6.674648 27 C 8.706731 9.619100 9.369605 8.139332 7.047027 28 C 10.083716 11.000588 10.733161 9.484546 8.413119 29 C 10.820417 11.834045 11.694411 10.505355 9.356630 30 C 10.279595 11.387080 11.407794 10.316710 9.085850 31 C 8.923597 10.050467 10.126593 9.085147 7.826149 32 H 8.965266 9.528947 9.243454 8.345621 7.704828 33 H 8.978246 10.028602 10.214864 9.380563 8.252803 34 H 5.149396 6.027756 5.844301 4.703584 3.518142 35 H 6.802448 8.064189 8.377854 7.511515 6.139681 36 H 2.909875 4.235161 5.267305 5.289002 4.294260 37 H 1.080596 2.125994 3.378671 3.863241 3.393426 38 H 2.140089 1.080150 2.152043 3.399720 3.862674 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862159 3.383976 2.136478 1.079651 41 H 8.286549 9.087254 8.705619 7.418927 6.424050 42 H 11.894980 12.899949 12.734550 11.526086 10.397073 43 H 10.990432 12.148130 12.253616 11.212497 9.951801 44 H 6.707919 7.877695 8.206748 7.445692 6.197857 45 H 5.310340 6.355914 6.568185 5.796836 4.631056 46 H 6.362802 7.338511 7.212626 6.061667 4.841964 47 H 6.749261 7.894678 8.044664 7.084983 5.784411 48 H 7.780734 8.868351 8.852749 7.736698 6.467156 26 27 28 29 30 26 C 0.000000 27 C 1.391072 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390003 2.373276 2.711019 2.385951 1.380404 32 H 5.139049 5.138089 5.713525 6.260412 6.255950 33 H 3.393426 4.306804 4.736384 4.447837 3.557538 34 H 3.181755 3.591551 4.973207 5.854978 5.614919 35 H 2.709642 3.938200 4.876655 4.949766 4.038842 36 H 7.234991 8.256648 9.528894 9.938482 9.113447 37 H 8.326175 9.154247 10.513597 11.135676 10.472651 38 H 10.034515 10.646524 12.028918 12.830312 12.335206 39 H 8.101328 8.173142 9.470047 10.584999 10.536397 40 H 5.845899 6.097994 7.446195 8.444987 8.270418 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898795 4.197543 5.176104 5.236879 4.263337 45 H 3.443767 4.433341 5.668866 6.124766 5.451779 46 H 3.360045 3.611777 4.716674 5.485283 5.324358 47 H 3.995972 4.611115 5.522661 5.913014 5.448150 48 H 2.664147 3.038907 3.795326 4.214934 3.949902 31 32 33 34 35 31 C 0.000000 32 H 5.718184 0.000000 33 H 2.931697 4.152732 0.000000 34 H 4.416221 5.387797 5.245905 0.000000 35 H 2.804193 7.004728 4.399329 3.488918 0.000000 36 H 7.763591 9.348374 8.016950 5.250804 5.199754 37 H 9.098569 9.413932 9.050739 5.696910 6.828774 38 H 10.984048 10.350142 10.832954 7.057743 8.936614 39 H 9.377585 8.350068 9.753088 4.964123 8.038104 40 H 7.067473 7.169794 7.724901 2.691356 5.585032 41 H 3.358316 5.064843 5.006044 3.154308 4.414029 42 H 3.376734 6.944058 5.221600 6.904315 5.947110 43 H 2.129375 6.934715 3.784770 6.532455 4.530394 44 H 2.971869 5.153340 2.541464 3.533686 2.451238 45 H 4.131010 4.682106 3.705333 2.395324 3.255524 46 H 4.353272 7.438473 6.391704 2.553093 3.054028 47 H 4.500955 8.579773 6.691601 3.837535 2.508617 48 H 3.199579 7.595507 5.774693 3.652748 2.478192 36 37 38 39 40 36 H 0.000000 37 H 2.263715 0.000000 38 H 4.686255 2.449371 0.000000 39 H 6.303969 4.943486 4.291451 0.000000 40 H 4.768673 4.285771 4.942301 2.466038 0.000000 41 H 8.176000 8.844846 10.138376 7.348762 5.423024 42 H 10.993686 12.213683 13.900988 11.567019 9.466505 43 H 9.610210 11.098918 13.062575 11.485941 9.182615 44 H 5.522590 6.719297 8.685086 7.983360 5.777425 45 H 4.826378 5.502843 7.206449 6.318724 4.272486 46 H 5.800084 6.802262 8.358599 6.287222 3.970693 47 H 5.429717 6.936743 8.818392 7.499554 5.132853 48 H 6.718227 8.072459 9.857063 7.990465 5.625044 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657500 6.246344 4.715462 0.000000 45 H 4.478292 7.181650 6.118512 1.767101 0.000000 46 H 3.371595 6.436955 6.187935 4.651613 4.331813 47 H 4.720297 6.816463 6.074747 4.766781 4.906345 48 H 3.315859 5.104035 4.705316 4.427656 4.776915 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389121 0.0704130 0.0657430 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6405160380 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6006641984 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= 0.000005 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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1665. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 1301 829. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1665. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2403 1380. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000090 0.000005635 0.000002191 2 9 0.000002948 0.000004276 0.000001959 3 9 -0.000002662 -0.000002421 -0.000001310 4 8 -0.000001014 -0.000001314 -0.000000679 5 7 0.000004667 -0.000001181 0.000000073 6 7 0.000004562 -0.000003766 -0.000000825 7 7 0.000007343 -0.000003107 -0.000000176 8 7 -0.000001512 0.000001298 0.000000256 9 7 -0.000003628 -0.000007431 -0.000003297 10 6 0.000006184 -0.000004547 -0.000001167 11 6 0.000006466 -0.000001017 0.000000438 12 6 0.000003155 0.000000554 0.000000597 13 6 0.000000098 0.000000746 0.000000219 14 6 -0.000001049 0.000003246 0.000001070 15 6 -0.000004045 0.000003390 0.000000817 16 6 -0.000000830 0.000003115 0.000001114 17 6 -0.000000311 0.000003991 0.000001488 18 6 -0.000001054 0.000001697 0.000000566 19 6 -0.000003340 -0.000005764 -0.000002799 20 6 -0.000001621 -0.000000259 -0.000000298 21 6 -0.000000856 -0.000000072 -0.000000111 22 6 -0.000001298 -0.000001943 -0.000000962 23 6 -0.000002601 -0.000004027 -0.000001803 24 6 -0.000003424 -0.000004203 -0.000001864 25 6 -0.000002917 -0.000002324 -0.000001267 26 6 0.000000169 0.000000886 0.000000311 27 6 -0.000001314 -0.000000840 -0.000000365 28 6 -0.000001353 -0.000000729 -0.000000389 29 6 -0.000000049 0.000001052 0.000000334 30 6 0.000001315 0.000002742 0.000001331 31 6 0.000001436 0.000002602 0.000001209 32 1 0.000006549 -0.000006673 -0.000001759 33 1 0.000006844 0.000000912 0.000001211 34 1 -0.000001322 -0.000001219 -0.000000567 35 1 -0.000000111 0.000004716 0.000001822 36 1 0.000000110 0.000004837 0.000001872 37 1 0.000000137 0.000001510 0.000000616 38 1 -0.000000808 -0.000001721 -0.000000770 39 1 -0.000004423 -0.000005791 -0.000002790 40 1 -0.000003481 -0.000002496 -0.000001412 41 1 -0.000002282 -0.000002243 -0.000001159 42 1 -0.000000169 0.000001070 0.000000364 43 1 0.000002423 0.000004149 0.000001887 44 1 0.000004043 0.000002341 0.000001385 45 1 0.000003127 0.000000073 0.000000435 46 1 -0.000005009 0.000001760 0.000000061 47 1 -0.000004970 0.000005006 0.000001318 48 1 -0.000004213 0.000003484 0.000000827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007431 RMS 0.000002781 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 0.000000043 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= 3.46D-11 DEPred=-1.15D-11 R=-3.02D+00 Trust test=-3.02D+00 RLast= 8.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 Eigenvalues --- 0.00179 0.00231 0.00307 0.00356 0.00691 Eigenvalues --- 0.00888 0.01143 0.01375 0.01689 0.01762 Eigenvalues --- 0.01818 0.01897 0.01961 0.02112 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02293 Eigenvalues --- 0.02304 0.02312 0.02319 0.02331 0.02562 Eigenvalues --- 0.02596 0.02663 0.03186 0.03894 0.04729 Eigenvalues --- 0.04842 0.04978 0.05422 0.05461 0.05591 Eigenvalues --- 0.05698 0.05959 0.05991 0.06551 0.06997 Eigenvalues --- 0.07577 0.08394 0.08493 0.09623 0.12791 Eigenvalues --- 0.14813 0.15580 0.15899 0.15904 0.15994 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16025 Eigenvalues --- 0.16032 0.16086 0.16197 0.16529 0.17169 Eigenvalues --- 0.19178 0.19563 0.21174 0.22058 0.22253 Eigenvalues --- 0.22878 0.22961 0.23185 0.23655 0.24106 Eigenvalues --- 0.24319 0.24672 0.24964 0.25004 0.25061 Eigenvalues --- 0.25342 0.25657 0.25870 0.26601 0.26735 Eigenvalues --- 0.29547 0.30054 0.30516 0.31190 0.32501 Eigenvalues --- 0.33769 0.34738 0.34958 0.34990 0.35053 Eigenvalues --- 0.35124 0.35229 0.35452 0.35857 0.35951 Eigenvalues --- 0.35989 0.36008 0.36051 0.36071 0.36184 Eigenvalues --- 0.36417 0.36496 0.36780 0.37450 0.38943 Eigenvalues --- 0.39327 0.40633 0.41620 0.42430 0.42970 Eigenvalues --- 0.43279 0.43937 0.46103 0.46189 0.47046 Eigenvalues --- 0.47203 0.47449 0.47637 0.48043 0.48355 Eigenvalues --- 0.48841 0.49679 0.50789 0.52258 0.52997 Eigenvalues --- 0.53580 0.53729 0.54641 0.55823 0.60390 Eigenvalues --- 0.63682 0.68820 1.29282 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-4.33449534D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.79250051D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005329 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 0.00000 0.00000 0.00000 0.00000 3.27146 R2 3.23498 -0.00000 0.00000 -0.00000 -0.00000 3.23498 R3 2.56207 -0.00000 0.00000 -0.00000 -0.00000 2.56207 R4 2.53989 0.00000 0.00000 0.00000 0.00000 2.53989 R5 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R6 1.83792 0.00000 0.00000 -0.00000 -0.00000 1.83791 R7 2.54863 0.00000 0.00000 -0.00000 -0.00000 2.54863 R8 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R9 2.72579 0.00000 0.00000 0.00000 0.00000 2.72579 R10 2.49241 0.00000 0.00000 0.00000 0.00000 2.49241 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49187 -0.00000 0.00000 0.00000 0.00000 2.49187 R13 2.45953 -0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19096 0.00000 0.00000 0.00000 0.00000 2.19096 R16 2.03606 -0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92501 -0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05480 0.00000 0.00000 0.00000 0.00000 2.05480 R21 2.94839 -0.00000 0.00000 -0.00000 -0.00000 2.94839 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05907 -0.00000 0.00000 0.00000 0.00000 2.05907 R26 2.05670 0.00000 0.00000 -0.00000 -0.00000 2.05670 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58397 0.00000 0.00000 0.00000 0.00000 2.58397 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69667 -0.00000 0.00000 -0.00000 -0.00000 2.69667 R33 2.64352 -0.00000 0.00000 0.00000 0.00000 2.64352 R34 2.64236 -0.00000 0.00000 -0.00000 -0.00000 2.64236 R35 2.60987 -0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64087 -0.00000 0.00000 -0.00000 -0.00000 2.64087 R40 2.61221 0.00000 0.00000 0.00000 0.00000 2.61221 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62874 -0.00000 0.00000 -0.00000 -0.00000 2.62874 R44 2.62672 -0.00000 0.00000 -0.00000 -0.00000 2.62672 R45 2.61242 0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85433 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000306 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-2.834237D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902574 8.103131 6.706886 2 9 0 -1.698126 11.030781 3.033330 3 9 0 2.321040 9.169916 -0.074344 4 8 0 1.177341 8.315326 4.492178 5 7 0 1.079685 11.286607 4.980815 6 7 0 2.365412 11.070292 5.325840 7 7 0 2.158768 13.024915 4.211949 8 7 0 -0.480472 7.326292 6.511772 9 7 0 3.576960 4.014989 12.028688 10 6 0 2.968360 12.140006 4.844448 11 6 0 0.977438 12.448237 4.315461 12 6 0 0.046926 10.313772 5.240816 13 6 0 0.063493 9.133601 4.239441 14 6 0 -1.258094 8.319205 4.395839 15 6 0 -1.262418 7.089523 3.487059 16 6 0 -1.427849 7.895332 5.824282 17 6 0 -2.170523 7.374843 8.072254 18 6 0 -0.877189 7.027849 7.795469 19 6 0 2.820682 4.525153 11.313144 20 6 0 0.069110 6.385340 8.712505 21 6 0 -0.209312 6.270889 10.078625 22 6 0 0.686407 5.659979 10.934119 23 6 0 1.889787 5.153221 10.432608 24 6 0 2.181300 5.264752 9.070419 25 6 0 1.275658 5.875403 8.223232 26 6 0 0.192689 9.629687 2.811838 27 6 0 1.221287 9.171727 1.994931 28 6 0 1.317603 9.628087 0.693554 29 6 0 0.423882 10.533481 0.153343 30 6 0 -0.604496 11.000369 0.960170 31 6 0 -0.698080 10.542393 2.259022 32 1 0 4.029029 12.289369 4.960810 33 1 0 0.037748 12.824094 3.946451 34 1 0 0.992100 7.854233 5.328238 35 1 0 -2.085125 8.974998 4.125269 36 1 0 -2.727362 7.232191 8.981972 37 1 0 -1.127467 6.672792 10.482546 38 1 0 0.464577 5.578172 11.988075 39 1 0 3.110570 4.872125 8.684021 40 1 0 1.494818 5.956526 7.169176 41 1 0 1.937701 8.464916 2.381616 42 1 0 0.534344 10.864946 -0.868185 43 1 0 -1.329092 11.713554 0.596359 44 1 0 -0.907544 10.831496 5.209372 45 1 0 0.199113 9.920979 6.243256 46 1 0 -0.411952 6.452173 3.721625 47 1 0 -2.177911 6.517997 3.627579 48 1 0 -1.197599 7.387352 2.442087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849417 0.000000 3 F 8.626080 5.410560 0.000000 4 O 4.647113 4.215477 4.784506 0.000000 5 N 5.382586 3.402113 5.619251 3.012775 0.000000 6 N 6.201855 4.665780 5.724979 3.113894 1.348677 7 N 7.487713 4.499038 5.767119 4.818916 2.185701 8 N 2.551103 5.225464 7.390828 2.793795 4.523496 9 N 9.328389 12.568387 13.214916 9.002781 10.430021 10 C 7.364299 5.127048 5.782298 4.237926 2.077012 11 C 6.297091 3.288112 5.641192 4.141514 1.342585 12 C 3.966843 2.903843 5.893295 2.414970 1.442428 13 C 3.993458 2.856098 4.868940 1.405029 2.493535 14 C 2.844634 3.066383 5.789339 2.437342 3.822680 15 C 3.752972 3.991144 5.463772 2.909516 5.033117 16 C 1.731180 4.206365 7.104402 2.955996 4.301152 17 C 1.711879 6.243380 9.474359 4.990956 5.951701 18 C 2.538391 6.274980 8.760770 4.097612 5.467052 19 C 8.171609 11.458540 12.308467 7.974432 9.425855 20 C 3.975452 7.546938 9.488613 4.771183 6.242532 21 C 4.688219 8.631878 10.857708 6.108267 7.266816 22 C 6.059643 9.846521 11.669530 6.985019 8.200942 23 C 6.749052 10.107826 11.256814 6.767215 8.246013 24 C 6.283985 9.205623 9.944673 5.592337 7.362144 25 C 4.971891 7.896606 8.988682 4.459109 6.311323 26 C 5.204078 2.363748 3.615427 2.349602 2.869949 27 C 6.352216 3.613493 2.343365 2.640378 3.661731 28 C 7.503036 4.066538 1.344051 4.021512 4.603032 29 C 7.740855 3.611725 2.347415 4.930862 4.929681 30 C 6.833733 2.344130 3.602713 4.781159 4.368522 31 C 5.531120 1.355791 4.055043 3.669335 3.335035 32 H 8.283749 6.172482 6.164495 4.913732 3.115215 33 H 6.209105 2.657634 5.893491 4.682465 2.125890 34 H 4.138975 4.753355 5.717079 0.972583 3.451024 35 H 2.844841 2.359734 6.090077 3.348652 4.011423 36 H 2.442387 7.132668 10.547891 6.047986 6.851362 37 H 4.410497 8.649193 11.383135 6.625298 7.511848 38 H 6.753079 10.704937 12.721990 8.011773 9.059044 39 H 7.106783 9.642765 9.787918 5.758868 7.680092 40 H 4.915148 7.283418 7.967252 3.582045 5.776766 41 H 6.501316 4.497515 2.583740 2.248332 3.931154 42 H 8.764801 4.498138 2.587584 5.970552 5.889481 43 H 7.269769 2.557575 4.499266 5.745220 5.020750 44 H 3.696846 2.323767 6.411105 3.345478 2.051448 45 H 3.624912 3.890347 6.706619 2.569304 2.057694 46 H 4.223819 4.805377 5.409690 2.567283 5.213664 47 H 3.538349 4.576958 6.401365 3.903286 5.931510 48 H 4.648418 3.724872 4.678758 3.271751 5.180285 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850054 6.687979 0.000000 9 N 9.806800 12.012137 7.606829 0.000000 10 C 1.318929 1.355934 6.151930 10.862762 0.000000 11 C 2.201379 1.318640 5.760521 11.720540 2.082932 12 C 2.440272 3.587302 3.289151 9.910147 3.467998 13 C 3.198416 4.419644 2.953938 9.960774 4.224068 14 C 4.643616 5.818287 2.463279 10.008217 5.715127 15 C 5.691114 6.889038 3.133111 10.287457 6.726764 16 C 4.971684 6.463440 1.301527 8.865655 6.189021 17 C 6.463268 8.097408 2.300812 7.744389 7.715804 18 C 5.740634 7.617313 1.376348 6.843749 7.044922 19 C 8.882225 11.095542 6.465074 1.159408 9.992589 20 C 6.220232 8.288886 2.455740 5.377792 7.515564 21 C 7.228585 9.254326 3.729591 4.819511 8.481789 22 C 7.971407 10.079568 4.867788 3.501338 9.180531 23 C 7.830518 10.036558 5.070831 2.586426 9.011438 24 C 6.910866 9.155619 4.228671 3.501590 8.108478 25 C 6.047256 8.245349 2.849240 4.820647 7.316192 26 C 3.621640 4.165735 4.410021 11.310547 4.258821 27 C 4.001065 4.543247 5.167540 11.524644 4.470200 28 C 4.963460 4.962369 6.510222 12.849001 5.124906 29 C 5.550894 5.068466 7.178686 13.908863 5.573307 30 C 5.280560 4.723185 6.658416 13.740168 5.399230 31 C 4.366810 4.258922 5.336342 12.503174 4.762307 32 H 2.094521 2.144691 6.882820 10.891493 1.077437 33 H 3.224369 2.146985 6.088945 12.467915 3.140519 34 H 3.497002 5.416933 1.961618 8.143545 4.744207 35 H 5.063487 5.866853 3.314896 10.914437 6.006013 36 H 7.350827 8.954498 3.340548 7.705670 8.581783 37 H 7.624292 9.511529 4.075870 5.620152 8.857448 38 H 8.840923 10.899192 5.825713 3.483119 10.017884 39 H 7.088717 9.347371 4.861809 3.484107 8.220988 40 H 5.505127 7.690783 2.492029 5.632028 6.768390 41 H 3.954665 4.918595 4.919574 10.749652 4.542476 42 H 6.462269 5.754301 8.247162 14.916728 6.339115 43 H 6.035820 5.192043 7.413523 14.629948 6.057739 44 H 3.283721 3.899769 3.763654 10.633843 4.107066 45 H 2.618286 4.195339 2.695614 8.930946 3.814377 46 H 5.622657 7.074598 2.924671 9.531977 6.711086 47 H 6.652011 7.841444 3.442848 10.486288 7.718280 48 H 5.880062 6.795567 4.132836 11.228187 6.761233 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439169 1.547847 0.000000 14 C 4.696059 2.528905 1.560222 0.000000 15 C 5.866772 3.896899 2.549975 1.529057 0.000000 16 C 5.365714 2.892101 2.503824 1.499645 2.477762 17 C 7.054252 4.644505 4.772265 3.903892 4.682955 18 C 6.703037 4.263512 4.238445 3.656525 4.326038 19 C 10.730349 8.836006 8.881282 8.881461 9.192133 20 C 7.544388 5.242681 5.249884 4.912730 5.438210 21 C 8.531241 6.309910 6.508888 6.131036 6.725172 22 C 9.485345 7.381086 7.567879 7.321316 7.829445 23 C 9.563949 7.548651 7.585123 7.508341 7.869327 24 C 8.698355 6.686854 6.541518 6.558263 6.809030 25 C 7.652565 5.486684 5.287324 5.200096 5.508833 26 C 3.289520 2.527678 1.516853 2.516186 3.004279 27 C 4.022417 3.635817 2.525820 3.555065 3.568027 28 C 4.602953 4.770994 3.793497 4.696201 4.572143 29 C 4.614753 5.106148 4.334252 5.072557 5.081153 30 C 3.982061 4.384028 3.832056 4.406774 4.702420 31 C 3.266273 3.081947 2.546909 3.134034 3.707947 32 H 3.123128 4.454047 5.119055 6.635892 7.563713 33 H 1.077244 2.824390 3.702194 4.709053 5.898032 34 H 4.704339 2.636348 1.919525 2.479706 3.009580 35 H 4.634528 2.753616 2.157486 1.089612 2.153875 36 H 7.918902 5.584717 5.822013 4.936899 5.688628 37 H 8.707430 6.489351 6.815448 6.306802 7.009188 38 H 10.311635 8.253838 8.534827 8.253660 8.805337 39 H 9.001780 7.131136 6.870164 7.025389 7.144809 40 H 7.110111 4.980016 4.552565 4.566418 4.737512 41 H 4.530862 3.894654 2.722372 3.780401 3.654378 42 H 5.438137 6.153151 5.413603 6.115847 6.037411 43 H 4.437516 5.042201 4.676268 5.095359 5.453646 44 H 2.639334 1.086296 2.183238 2.663894 4.134569 45 H 3.272494 1.087351 2.157228 2.846415 4.213055 46 H 6.183512 4.174980 2.772046 2.157853 1.088361 47 H 6.752566 4.686186 3.498521 2.163478 1.088355 48 H 5.818322 4.236232 2.805392 2.165446 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715940 6.598200 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714137 3.015061 2.496367 3.708436 1.398893 22 C 5.964672 4.392389 3.763910 2.446757 2.417182 23 C 6.305755 5.195479 4.257333 1.427018 2.791368 24 C 5.521170 4.938339 3.753447 2.446555 2.417679 25 C 4.140534 3.761287 2.479084 3.709155 1.398278 26 C 3.835225 6.192017 5.722830 10.258403 6.734905 27 C 4.828151 7.187978 6.530395 10.534601 7.363238 28 C 6.071599 8.466956 7.874996 11.877495 8.739435 29 C 6.522905 8.911626 8.507899 12.899063 9.517994 30 C 5.829130 8.135024 7.910538 12.682443 9.047152 31 C 4.500064 6.781971 6.560210 11.426548 7.714734 32 H 7.059084 8.501065 7.732391 10.104222 8.038267 33 H 5.474205 7.182830 7.017728 11.440512 8.010856 34 H 2.470608 4.214455 3.203808 7.088412 3.803002 35 H 2.117625 4.259868 4.326762 9.774130 5.691203 36 H 3.478433 1.076107 2.207416 6.598728 2.934284 37 H 4.825377 2.718520 2.721964 4.570572 2.155799 38 H 6.851485 5.050290 4.634634 2.667511 3.396655 39 H 6.157527 5.876036 4.619403 2.667716 3.397221 40 H 3.756287 4.032605 2.677012 4.580307 2.144386 41 H 4.848021 7.102755 6.268858 9.801713 6.920725 42 H 7.580101 9.971388 9.579909 13.921390 10.586451 43 H 6.474546 8.684550 8.601583 13.555191 9.809009 44 H 3.044650 4.662581 4.599626 9.535495 5.744049 45 H 2.631689 3.929786 3.455140 7.854383 4.314492 46 H 2.745164 4.782454 4.140538 8.473163 5.014457 47 H 2.699101 4.526518 4.395809 9.382178 5.560861 48 H 3.427872 5.713626 5.374999 10.150588 6.475085 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421629 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015568 9.053938 8.999724 7.885244 6.674628 27 C 8.706756 9.619124 9.369614 8.139325 7.047016 28 C 10.083740 11.000612 10.733172 9.484542 8.413111 29 C 10.820437 11.834064 11.694416 10.505345 9.356619 30 C 10.279610 11.387092 11.407790 10.316691 9.085831 31 C 8.923612 10.050477 10.126586 9.085123 7.826125 32 H 8.965359 9.529027 9.243458 8.345552 7.704765 33 H 8.978257 10.028599 10.214821 9.380486 8.252732 34 H 5.149423 6.027777 5.844305 4.703565 3.518119 35 H 6.802450 8.064191 8.377853 7.511512 6.139678 36 H 2.909867 4.235156 5.267308 5.289008 4.294267 37 H 1.080595 2.125993 3.378670 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399719 3.862673 39 H 3.863039 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286578 9.087283 8.705635 7.418927 6.424045 42 H 11.895001 12.899968 12.734557 11.526078 10.397064 43 H 10.990445 12.148138 12.253609 11.212474 9.951779 44 H 6.707927 7.877689 8.206708 7.445622 6.197788 45 H 5.310370 6.355924 6.568147 5.796755 4.630975 46 H 6.362813 7.338531 7.212668 6.061726 4.842020 47 H 6.749255 7.894684 8.044700 7.085044 5.784470 48 H 7.780741 8.868366 8.852781 7.736742 6.467196 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390002 2.373276 2.711019 2.385951 1.380404 32 H 5.139018 5.138049 5.713470 6.260349 6.255893 33 H 3.393463 4.306853 4.736437 4.447885 3.557573 34 H 3.181755 3.591553 4.973209 5.854979 5.614919 35 H 2.709641 3.938199 4.876654 4.949766 4.038842 36 H 7.235001 8.256657 9.528900 9.938488 9.113454 37 H 8.326212 9.154285 10.513634 11.135710 10.472683 38 H 10.034541 10.646557 12.028951 12.830340 12.335227 39 H 8.101294 8.173120 9.470030 10.584976 10.536364 40 H 5.845857 6.097963 7.446170 8.444959 8.270383 41 H 2.141694 1.078126 2.141738 3.396441 3.861580 42 H 3.896814 3.396515 2.140641 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898798 4.197546 5.176108 5.236883 4.263341 45 H 3.443766 4.433338 5.668862 6.124763 5.451777 46 H 3.360044 3.611774 4.716672 5.485283 5.324359 47 H 3.995972 4.611114 5.522661 5.913016 5.448153 48 H 2.664148 3.038907 3.795326 4.214935 3.949904 31 32 33 34 35 31 C 0.000000 32 H 5.718142 0.000000 33 H 2.931726 4.152732 0.000000 34 H 4.416221 5.387798 5.245917 0.000000 35 H 2.804194 7.004717 4.399330 3.488920 0.000000 36 H 7.763600 9.348455 8.016962 5.250820 5.199751 37 H 9.098601 9.414083 9.050789 5.696952 6.828780 38 H 10.984067 10.350262 10.832972 7.057773 8.936617 39 H 9.377546 8.349933 9.752980 4.964087 8.038099 40 H 7.067432 7.169659 7.724798 2.691295 5.585028 41 H 3.358316 5.064814 5.006093 3.154310 4.414028 42 H 3.376734 6.943990 5.221647 6.904317 5.947109 43 H 2.129375 6.934656 3.784794 6.532455 4.530395 44 H 2.971872 5.153341 2.541455 3.533677 2.451237 45 H 4.131009 4.682114 3.705324 2.395313 3.255532 46 H 4.353272 7.438464 6.391725 2.553104 3.054028 47 H 4.500957 8.579764 6.691613 3.837543 2.508617 48 H 3.199581 7.595485 5.774717 3.652757 2.478190 36 37 38 39 40 36 H 0.000000 37 H 2.263695 0.000000 38 H 4.686246 2.449369 0.000000 39 H 6.303978 4.943485 4.291451 0.000000 40 H 4.768685 4.285772 4.942300 2.466036 0.000000 41 H 8.176010 8.844888 10.138414 7.348747 5.422997 42 H 10.993691 12.213717 13.901017 11.567000 9.466481 43 H 9.610217 11.098947 13.062593 11.485905 9.182579 44 H 5.522612 6.719342 8.685098 7.983265 5.777327 45 H 4.826428 5.502919 7.206482 6.318610 4.272360 46 H 5.800070 6.802257 8.358611 6.287296 3.970774 47 H 5.429686 6.936711 8.818384 7.499635 5.132942 48 H 6.718211 8.072454 9.857071 7.990522 5.625100 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657503 6.246348 4.715466 0.000000 45 H 4.478289 7.181646 6.118511 1.767101 0.000000 46 H 3.371591 6.436955 6.187936 4.651610 4.331817 47 H 4.720295 6.816465 6.074751 4.766778 4.906352 48 H 3.315858 5.104036 4.705318 4.427656 4.776919 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389122 0.0704132 0.0657428 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6405690699 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6007172284 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= -0.000000 -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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1656. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2237 256. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2403 1380. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000071 0.000005668 0.000002199 2 9 0.000002836 0.000004314 0.000002034 3 9 -0.000002785 -0.000002361 -0.000001209 4 8 -0.000001024 -0.000001334 -0.000000560 5 7 0.000004597 -0.000001323 0.000000190 6 7 0.000004739 -0.000003776 -0.000000851 7 7 0.000007330 -0.000003165 -0.000000301 8 7 -0.000001448 0.000001230 0.000000384 9 7 -0.000003619 -0.000007452 -0.000003306 10 6 0.000006087 -0.000004597 -0.000000981 11 6 0.000006480 -0.000000800 0.000000255 12 6 0.000003085 0.000000574 0.000000620 13 6 0.000000292 0.000000866 0.000000419 14 6 -0.000001066 0.000003178 0.000001082 15 6 -0.000004036 0.000003348 0.000000800 16 6 -0.000000954 0.000003096 0.000001154 17 6 -0.000000183 0.000004033 0.000001564 18 6 -0.000001124 0.000001659 0.000000388 19 6 -0.000003206 -0.000005866 -0.000002643 20 6 -0.000001653 -0.000000221 -0.000000303 21 6 -0.000000861 -0.000000052 -0.000000101 22 6 -0.000001423 -0.000001832 -0.000000886 23 6 -0.000002666 -0.000003976 -0.000001838 24 6 -0.000003499 -0.000004183 -0.000002144 25 6 -0.000002836 -0.000002392 -0.000001256 26 6 0.000000185 0.000000816 0.000000348 27 6 -0.000001197 -0.000000878 -0.000000531 28 6 -0.000001353 -0.000000694 -0.000000561 29 6 -0.000000027 0.000001005 0.000000436 30 6 0.000001392 0.000002724 0.000001193 31 6 0.000001427 0.000002632 0.000001082 32 1 0.000006533 -0.000006673 -0.000001737 33 1 0.000006812 0.000000890 0.000001181 34 1 -0.000001351 -0.000001136 -0.000000691 35 1 -0.000000119 0.000004744 0.000001801 36 1 0.000000128 0.000004802 0.000001884 37 1 0.000000151 0.000001582 0.000000618 38 1 -0.000000792 -0.000001703 -0.000000756 39 1 -0.000004414 -0.000005832 -0.000002787 40 1 -0.000003512 -0.000002531 -0.000001380 41 1 -0.000002284 -0.000002229 -0.000001116 42 1 -0.000000167 0.000001053 0.000000413 43 1 0.000002405 0.000004152 0.000001899 44 1 0.000004088 0.000002328 0.000001427 45 1 0.000003144 0.000000032 0.000000381 46 1 -0.000005027 0.000001770 0.000000057 47 1 -0.000004958 0.000005034 0.000001326 48 1 -0.000004197 0.000003475 0.000000803 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007452 RMS 0.000002782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000150 RMS 0.000000040 Search for a local minimum. Step number 108 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 108 DE= -1.50D-11 DEPred=-2.83D-11 R= 5.29D-01 Trust test= 5.29D-01 RLast= 1.53D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 Eigenvalues --- 0.00217 0.00227 0.00282 0.00359 0.00698 Eigenvalues --- 0.00891 0.01142 0.01373 0.01689 0.01760 Eigenvalues --- 0.01813 0.01892 0.01960 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02292 Eigenvalues --- 0.02304 0.02312 0.02319 0.02332 0.02550 Eigenvalues --- 0.02594 0.02657 0.03189 0.03891 0.04729 Eigenvalues --- 0.04844 0.04974 0.05442 0.05460 0.05594 Eigenvalues --- 0.05698 0.05949 0.05991 0.06535 0.06946 Eigenvalues --- 0.07571 0.08442 0.08469 0.09623 0.12789 Eigenvalues --- 0.14791 0.15565 0.15899 0.15903 0.15994 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16026 Eigenvalues --- 0.16030 0.16085 0.16196 0.16532 0.17184 Eigenvalues --- 0.19185 0.19568 0.21192 0.22057 0.22266 Eigenvalues --- 0.22903 0.22968 0.23147 0.23654 0.24110 Eigenvalues --- 0.24317 0.24679 0.24962 0.25003 0.25063 Eigenvalues --- 0.25344 0.25676 0.25873 0.26617 0.26745 Eigenvalues --- 0.29496 0.30051 0.30504 0.31165 0.32482 Eigenvalues --- 0.33754 0.34741 0.34952 0.34987 0.35054 Eigenvalues --- 0.35115 0.35275 0.35456 0.35855 0.35950 Eigenvalues --- 0.35988 0.36009 0.36051 0.36069 0.36180 Eigenvalues --- 0.36420 0.36496 0.36782 0.37478 0.38882 Eigenvalues --- 0.39353 0.40602 0.41642 0.42430 0.42964 Eigenvalues --- 0.43266 0.43946 0.46107 0.46190 0.47058 Eigenvalues --- 0.47163 0.47412 0.47634 0.48043 0.48351 Eigenvalues --- 0.48839 0.49646 0.50775 0.52186 0.52986 Eigenvalues --- 0.53542 0.53725 0.54627 0.55825 0.60392 Eigenvalues --- 0.63690 0.68773 1.29265 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-3.68844490D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16908857D-03 Quartic linear search produced a step of -0.32525. Iteration 1 RMS(Cart)= 0.00001689 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 0.00000 -0.00000 0.00000 -0.00000 3.27146 R2 3.23498 0.00000 0.00000 0.00000 0.00000 3.23498 R3 2.56207 0.00000 0.00000 0.00000 0.00000 2.56207 R4 2.53989 -0.00000 -0.00000 -0.00000 -0.00000 2.53989 R5 2.65512 -0.00000 -0.00000 0.00000 -0.00000 2.65512 R6 1.83791 -0.00000 0.00000 -0.00000 -0.00000 1.83791 R7 2.54863 0.00000 0.00000 0.00000 0.00000 2.54863 R8 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R9 2.72579 -0.00000 -0.00000 -0.00000 -0.00000 2.72579 R10 2.49241 -0.00000 -0.00000 0.00000 -0.00000 2.49241 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49187 -0.00000 -0.00000 -0.00000 -0.00000 2.49187 R13 2.45953 -0.00000 0.00000 -0.00000 0.00000 2.45953 R14 2.60092 -0.00000 -0.00000 -0.00000 -0.00000 2.60092 R15 2.19096 0.00000 -0.00000 0.00000 -0.00000 2.19096 R16 2.03606 -0.00000 -0.00000 -0.00000 -0.00000 2.03606 R17 2.03570 0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92501 -0.00000 -0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 -0.00000 -0.00000 -0.00000 2.05280 R20 2.05480 -0.00000 -0.00000 -0.00000 -0.00000 2.05480 R21 2.94839 0.00000 0.00000 -0.00000 0.00000 2.94839 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 -0.00000 0.00000 -0.00000 2.88950 R24 2.83392 0.00000 -0.00000 0.00000 0.00000 2.83392 R25 2.05907 0.00000 -0.00000 0.00000 -0.00000 2.05907 R26 2.05670 -0.00000 0.00000 0.00000 0.00000 2.05670 R27 2.05669 -0.00000 -0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58397 -0.00000 -0.00000 -0.00000 -0.00000 2.58397 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 -0.00000 -0.00000 -0.00000 -0.00000 2.77040 R32 2.69667 0.00000 0.00000 -0.00000 0.00000 2.69667 R33 2.64352 0.00000 -0.00000 0.00000 -0.00000 2.64352 R34 2.64236 0.00000 0.00000 0.00000 0.00000 2.64236 R35 2.60987 -0.00000 0.00000 -0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64321 0.00000 0.00000 -0.00000 0.00000 2.64321 R38 2.04119 -0.00000 0.00000 -0.00000 0.00000 2.04119 R39 2.64087 0.00000 0.00000 -0.00000 0.00000 2.64087 R40 2.61221 -0.00000 -0.00000 -0.00000 -0.00000 2.61221 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 0.00000 2.04024 R43 2.62874 0.00000 0.00000 0.00000 0.00000 2.62874 R44 2.62672 0.00000 0.00000 0.00000 0.00000 2.62672 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 -0.00000 -0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 -0.00000 -0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 -0.00000 0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 -0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 -0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 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-0.00000 3.14001 D100 0.00536 0.00000 -0.00000 0.00000 0.00000 0.00536 D101 3.13376 0.00000 -0.00000 -0.00000 -0.00000 3.13376 D102 -0.00917 -0.00000 -0.00000 -0.00000 -0.00000 -0.00917 D103 -0.00150 0.00000 0.00000 -0.00000 0.00000 -0.00150 D104 3.13875 -0.00000 0.00000 -0.00000 -0.00000 3.13875 D105 0.02865 0.00000 0.00000 0.00000 0.00000 0.02865 D106 -3.13394 -0.00000 0.00000 -0.00000 0.00000 -3.13394 D107 -3.11940 0.00000 0.00000 0.00000 0.00000 -3.11940 D108 0.00120 -0.00000 -0.00000 -0.00000 -0.00000 0.00120 D109 3.14133 -0.00000 -0.00000 0.00000 -0.00000 3.14133 D110 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D111 0.00109 0.00000 -0.00000 0.00000 0.00000 0.00109 D112 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D113 -3.13827 0.00000 -0.00000 0.00000 -0.00000 -3.13827 D114 -0.00100 0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D115 0.00435 -0.00000 -0.00000 -0.00000 -0.00000 0.00435 D116 -3.14157 -0.00000 -0.00000 -0.00000 -0.00000 -3.14157 D117 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D118 3.13423 0.00000 0.00000 -0.00000 -0.00000 3.13423 D119 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12265 -0.00000 -0.00000 -0.00000 -0.00000 3.12265 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 -0.00000 -0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.401423D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902568 8.103146 6.706892 2 9 0 -1.698132 11.030774 3.033321 3 9 0 2.321050 9.169918 -0.074338 4 8 0 1.177343 8.315336 4.492184 5 7 0 1.079675 11.286615 4.980817 6 7 0 2.365399 11.070308 5.325858 7 7 0 2.158759 13.024920 4.211948 8 7 0 -0.480472 7.326289 6.511770 9 7 0 3.576956 4.014965 12.028677 10 6 0 2.968347 12.140021 4.844464 11 6 0 0.977430 12.448239 4.315452 12 6 0 0.046917 10.313778 5.240815 13 6 0 0.063492 9.133605 4.239442 14 6 0 -1.258091 8.319204 4.395839 15 6 0 -1.262409 7.089520 3.487062 16 6 0 -1.427848 7.895334 5.824283 17 6 0 -2.170516 7.374858 8.072259 18 6 0 -0.877185 7.027853 7.795471 19 6 0 2.820679 4.525135 11.313135 20 6 0 0.069112 6.385340 8.712504 21 6 0 -0.209298 6.270909 10.078629 22 6 0 0.686419 5.659993 10.934119 23 6 0 1.889786 5.153210 10.432602 24 6 0 2.181288 5.264721 9.070408 25 6 0 1.275647 5.875379 8.223224 26 6 0 0.192690 9.629688 2.811838 27 6 0 1.221293 9.171730 1.994935 28 6 0 1.317609 9.628086 0.693556 29 6 0 0.423886 10.533475 0.153341 30 6 0 -0.604497 11.000361 0.960164 31 6 0 -0.698082 10.542388 2.259017 32 1 0 4.029015 12.289390 4.960838 33 1 0 0.037743 12.824088 3.946428 34 1 0 0.992101 7.854240 5.328242 35 1 0 -2.085125 8.974993 4.125266 36 1 0 -2.727352 7.232212 8.981981 37 1 0 -1.127442 6.672832 10.482554 38 1 0 0.464598 5.578201 11.988079 39 1 0 3.110546 4.872075 8.684006 40 1 0 1.494798 5.956487 7.169165 41 1 0 1.937709 8.464923 2.381624 42 1 0 0.534349 10.864938 -0.868188 43 1 0 -1.329095 11.713541 0.596350 44 1 0 -0.907554 10.831499 5.209366 45 1 0 0.199102 9.920986 6.243256 46 1 0 -0.411941 6.452174 3.721631 47 1 0 -2.177900 6.517991 3.627582 48 1 0 -1.197589 7.387346 2.442089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849411 0.000000 3 F 8.626080 5.410560 0.000000 4 O 4.647109 4.215477 4.784506 0.000000 5 N 5.382570 3.402117 5.619253 3.012772 0.000000 6 N 6.201836 4.665787 5.724995 3.113897 1.348677 7 N 7.487699 4.499043 5.767116 4.818910 2.185701 8 N 2.551103 5.225468 7.390826 2.793795 4.523500 9 N 9.328389 12.568395 13.214908 9.002780 10.430035 10 C 7.364281 5.127056 5.782311 4.237925 2.077012 11 C 6.297079 3.288115 5.641183 4.141507 1.342585 12 C 3.966829 2.903844 5.893296 2.414970 1.442428 13 C 3.993453 2.856098 4.868940 1.405029 2.493534 14 C 2.844635 3.066383 5.789339 2.437343 3.822679 15 C 3.752980 3.991143 5.463772 2.909517 5.033117 16 C 1.731180 4.206365 7.104402 2.955995 4.301150 17 C 1.711879 6.243378 9.474358 4.990952 5.951689 18 C 2.538391 6.274982 8.760767 4.097609 5.467049 19 C 8.171609 11.458548 12.308460 7.974431 9.425867 20 C 3.975452 7.546942 9.488609 4.771181 6.242534 21 C 4.688219 8.631877 10.857700 6.108258 7.266804 22 C 6.059643 9.846522 11.669521 6.985011 8.200935 23 C 6.749051 10.107832 11.256807 6.767213 8.246023 24 C 6.283984 9.205633 9.944671 5.592342 7.362168 25 C 4.971890 7.896617 8.988681 4.459116 6.311346 26 C 5.204075 2.363748 3.615427 2.349602 2.869951 27 C 6.352215 3.613493 2.343365 2.640378 3.661732 28 C 7.503035 4.066538 1.344051 4.021513 4.603035 29 C 7.740854 3.611725 2.347415 4.930862 4.929685 30 C 6.833730 2.344130 3.602713 4.781159 4.368526 31 C 5.531117 1.355791 4.055043 3.669335 3.335039 32 H 8.283729 6.172491 6.164515 4.913732 3.115215 33 H 6.209097 2.657631 5.893472 4.682455 2.125890 34 H 4.138970 4.753355 5.717078 0.972583 3.451024 35 H 2.844841 2.359733 6.090077 3.348653 4.011423 36 H 2.442387 7.132665 10.547890 6.047981 6.851346 37 H 4.410498 8.649186 11.383123 6.625284 7.511822 38 H 6.753080 10.704935 12.721978 8.011763 9.059030 39 H 7.106781 9.642780 9.787919 5.758879 7.680129 40 H 4.915146 7.283433 7.967256 3.582063 5.776803 41 H 6.501315 4.497515 2.583741 2.248332 3.931153 42 H 8.764800 4.498138 2.587584 5.970553 5.889486 43 H 7.269766 2.557575 4.499266 5.745220 5.020755 44 H 3.696833 2.323768 6.411104 3.345478 2.051449 45 H 3.624894 3.890348 6.706620 2.569303 2.057693 46 H 4.223827 4.805376 5.409690 2.567285 5.213663 47 H 3.538363 4.576957 6.401366 3.903287 5.931510 48 H 4.648426 3.724872 4.678759 3.271752 5.180286 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850055 6.687983 0.000000 9 N 9.806809 12.012153 7.606828 0.000000 10 C 1.318929 1.355934 6.151932 10.862773 0.000000 11 C 2.201379 1.318640 5.760526 11.720558 2.082932 12 C 2.440272 3.587302 3.289157 9.910161 3.467998 13 C 3.198420 4.419642 2.953940 9.960777 4.224070 14 C 4.643618 5.818286 2.463278 10.008215 5.715128 15 C 5.691119 6.889037 3.133105 10.287445 6.726768 16 C 4.971680 6.463438 1.301527 8.865654 6.189018 17 C 6.463249 8.097396 2.300812 7.744388 7.715786 18 C 5.740625 7.617309 1.376347 6.843749 7.044914 19 C 8.882233 11.095555 6.465073 1.159408 9.992597 20 C 6.220227 8.288888 2.455740 5.377792 7.515561 21 C 7.228563 9.254313 3.729590 4.819511 8.481767 22 C 7.971391 10.079560 4.867787 3.501339 9.180515 23 C 7.830522 10.036568 5.070830 2.586426 9.011442 24 C 6.910889 9.155645 4.228671 3.501590 8.108502 25 C 6.047278 8.245372 2.849240 4.820646 7.316214 26 C 3.621650 4.165734 4.410022 11.310548 4.258828 27 C 4.001078 4.543244 5.167539 11.524641 4.470209 28 C 4.963475 4.962368 6.510221 12.848997 5.124918 29 C 5.550909 5.068469 7.178686 13.908861 5.573321 30 C 5.280574 4.723190 6.658417 13.740170 5.399243 31 C 4.366821 4.258925 5.336343 12.503178 4.762318 32 H 2.094521 2.144691 6.882821 10.891501 1.077437 33 H 3.224369 2.146985 6.088951 12.467936 3.140519 34 H 3.497005 5.416930 1.961617 8.143545 4.744208 35 H 5.063489 5.866853 3.314897 10.914437 6.006015 36 H 7.350804 8.954482 3.340548 7.705669 8.581761 37 H 7.624253 9.511500 4.075868 5.620152 8.857409 38 H 8.840897 10.899174 5.825712 3.483120 10.017857 39 H 7.088758 9.347411 4.861809 3.484106 8.221030 40 H 5.505169 7.690821 2.492030 5.632028 6.768432 41 H 3.954676 4.918589 4.919573 10.749646 4.542482 42 H 6.462285 5.754304 8.247162 14.916725 6.339131 43 H 6.035833 5.192050 7.413524 14.629952 6.057753 44 H 3.283720 3.899771 3.763662 10.633859 4.107066 45 H 2.618282 4.195339 2.695621 8.930962 3.814374 46 H 5.622661 7.074595 2.924663 9.531962 6.711088 47 H 6.652015 7.841443 3.442841 10.486272 7.718283 48 H 5.880069 6.795566 4.132831 11.228174 6.761239 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439165 1.547847 0.000000 14 C 4.696057 2.528904 1.560222 0.000000 15 C 5.866769 3.896899 2.549975 1.529057 0.000000 16 C 5.365713 2.892099 2.503823 1.499645 2.477762 17 C 7.054244 4.644495 4.772261 3.903892 4.682960 18 C 6.703037 4.263512 4.238444 3.656525 4.326036 19 C 10.730364 8.836018 8.881285 8.881459 9.192121 20 C 7.544392 5.242685 5.249884 4.912728 5.438204 21 C 8.531233 6.309903 6.508882 6.131034 6.725170 22 C 9.485343 7.381084 7.567875 7.321314 7.829441 23 C 9.563962 7.548661 7.585125 7.508339 7.869317 24 C 8.698380 6.686875 6.541526 6.558261 6.809016 25 C 7.652588 5.486705 5.287332 5.200095 5.508820 26 C 3.289514 2.527678 1.516853 2.516186 3.004279 27 C 4.022409 3.635817 2.525820 3.555065 3.568027 28 C 4.602945 4.770994 3.793498 4.696201 4.572143 29 C 4.614748 5.106149 4.334252 5.072557 5.081153 30 C 3.982060 4.384029 3.832056 4.406774 4.702419 31 C 3.266272 3.081948 2.546910 3.134034 3.707946 32 H 3.123128 4.454047 5.119058 6.635894 7.563718 33 H 1.077244 2.824390 3.702187 4.709049 5.898024 34 H 4.704337 2.636350 1.919525 2.479705 3.009578 35 H 4.634527 2.753615 2.157486 1.089612 2.153875 36 H 7.918891 5.584706 5.822008 4.936899 5.688633 37 H 8.707408 6.489333 6.815437 6.306799 7.009190 38 H 10.311625 8.253830 8.534820 8.253657 8.805335 39 H 9.001817 7.131166 6.870177 7.025388 7.144790 40 H 7.110147 4.980048 4.552581 4.566417 4.737492 41 H 4.530853 3.894654 2.722372 3.780402 3.654379 42 H 5.438132 6.153152 5.413603 6.115847 6.037410 43 H 4.437517 5.042202 4.676269 5.095359 5.453645 44 H 2.639336 1.086296 2.183238 2.663894 4.134569 45 H 3.272496 1.087351 2.157227 2.846413 4.213054 46 H 6.183508 4.174980 2.772046 2.157853 1.088361 47 H 6.752564 4.686185 3.498521 2.163478 1.088354 48 H 5.818319 4.236232 2.805392 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715939 6.598199 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714136 3.015062 2.496367 3.708436 1.398893 22 C 5.964671 4.392390 3.763910 2.446757 2.417182 23 C 6.305755 5.195478 4.257332 1.427018 2.791368 24 C 5.521169 4.938338 3.753446 2.446555 2.417678 25 C 4.140534 3.761286 2.479084 3.709155 1.398279 26 C 3.835225 6.192014 5.722829 10.258404 6.734904 27 C 4.828151 7.187975 6.530393 10.534598 7.363235 28 C 6.071599 8.466954 7.874993 11.877491 8.739432 29 C 6.522905 8.911625 8.507897 12.899061 9.517992 30 C 5.829130 8.135023 7.910537 12.682445 9.047152 31 C 4.500064 6.781969 6.560210 11.426551 7.714735 32 H 7.059080 8.501044 7.732380 10.104227 8.038260 33 H 5.474205 7.182827 7.017732 11.440531 8.010864 34 H 2.470607 4.214450 3.203805 7.088412 3.803000 35 H 2.117625 4.259869 4.326762 9.774130 5.691203 36 H 3.478433 1.076107 2.207416 6.598727 2.934284 37 H 4.825375 2.718522 2.721963 4.570572 2.155799 38 H 6.851484 5.050291 4.634634 2.667511 3.396655 39 H 6.157527 5.876035 4.619403 2.667716 3.397220 40 H 3.756287 4.032602 2.677011 4.580308 2.144386 41 H 4.848021 7.102752 6.268855 9.801707 6.920720 42 H 7.580101 9.971386 9.579907 13.921388 10.586449 43 H 6.474546 8.684549 8.601583 13.555195 9.809010 44 H 3.044650 4.662574 4.599628 9.535510 5.744056 45 H 2.631686 3.929773 3.455139 7.854397 4.314497 46 H 2.745164 4.782458 4.140535 8.473149 5.014449 47 H 2.699101 4.526526 4.395807 9.382164 5.560854 48 H 3.427872 5.713630 5.374997 10.150576 6.475080 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015562 9.053933 8.999724 7.885250 6.674634 27 C 8.706748 9.619117 9.369611 8.139327 7.047019 28 C 10.083733 11.000604 10.733169 9.484543 8.413113 29 C 10.820431 11.834058 11.694414 10.505347 9.356622 30 C 10.279606 11.387089 11.407791 10.316697 9.085837 31 C 8.923608 10.050474 10.126588 9.085130 7.826133 32 H 8.965332 9.529005 9.243460 8.345575 7.704786 33 H 8.978256 10.028603 10.214837 9.380511 8.252754 34 H 5.149414 6.027771 5.844304 4.703571 3.518126 35 H 6.802450 8.064190 8.377853 7.511513 6.139679 36 H 2.909869 4.235157 5.267307 5.289006 4.294265 37 H 1.080595 2.125993 3.378670 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399719 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286569 9.087273 8.705630 7.418926 6.424045 42 H 11.894995 12.899962 12.734555 11.526080 10.397066 43 H 10.990441 12.148137 12.253611 11.212481 9.951785 44 H 6.707925 7.877691 8.206721 7.445643 6.197809 45 H 5.310362 6.355922 6.568160 5.796780 4.631000 46 H 6.362809 7.338524 7.212654 6.061708 4.842002 47 H 6.749256 7.894681 8.044688 7.085024 5.784451 48 H 7.780739 8.868361 8.852771 7.736728 6.467184 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390003 2.373276 2.711019 2.385951 1.380404 32 H 5.139028 5.138063 5.713489 6.260369 6.255911 33 H 3.393449 4.306836 4.736418 4.447867 3.557559 34 H 3.181755 3.591552 4.973208 5.854979 5.614919 35 H 2.709641 3.938199 4.876654 4.949766 4.038842 36 H 7.234998 8.256654 9.528898 9.938487 9.113452 37 H 8.326201 9.154274 10.513623 11.135700 10.472674 38 H 10.034534 10.646547 12.028941 12.830332 12.335221 39 H 8.101304 8.173126 9.470035 10.584982 10.536374 40 H 5.845870 6.097971 7.446177 8.444967 8.270393 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898798 4.197546 5.176108 5.236883 4.263341 45 H 3.443766 4.433338 5.668863 6.124764 5.451778 46 H 3.360044 3.611775 4.716672 5.485282 5.324358 47 H 3.995972 4.611115 5.522661 5.913016 5.448152 48 H 2.664148 3.038908 3.795327 4.214935 3.949904 31 32 33 34 35 31 C 0.000000 32 H 5.718155 0.000000 33 H 2.931715 4.152732 0.000000 34 H 4.416221 5.387799 5.245913 0.000000 35 H 2.804193 7.004720 4.399327 3.488919 0.000000 36 H 7.763598 9.348429 8.016958 5.250815 5.199752 37 H 9.098592 9.414038 9.050776 5.696939 6.828778 38 H 10.984062 10.350228 10.832969 7.057764 8.936616 39 H 9.377558 8.349977 9.753014 4.964098 8.038100 40 H 7.067444 7.169701 7.724829 2.691313 5.585029 41 H 3.358316 5.064825 5.006077 3.154310 4.414029 42 H 3.376734 6.944012 5.221629 6.904316 5.947110 43 H 2.129375 6.934674 3.784783 6.532455 4.530395 44 H 2.971872 5.153341 2.541459 3.533680 2.451236 45 H 4.131009 4.682111 3.705328 2.395316 3.255529 46 H 4.353271 7.438468 6.391717 2.553101 3.054028 47 H 4.500957 8.579768 6.691607 3.837541 2.508617 48 H 3.199580 7.595493 5.774708 3.652755 2.478191 36 37 38 39 40 36 H 0.000000 37 H 2.263700 0.000000 38 H 4.686248 2.449370 0.000000 39 H 6.303975 4.943485 4.291451 0.000000 40 H 4.768682 4.285771 4.942301 2.466037 0.000000 41 H 8.176007 8.844875 10.138402 7.348750 5.423004 42 H 10.993689 12.213707 13.901008 11.567005 9.466488 43 H 9.610215 11.098939 13.062588 11.485916 9.182589 44 H 5.522603 6.719328 8.685095 7.983294 5.777356 45 H 4.826412 5.502897 7.206473 6.318645 4.272399 46 H 5.800075 6.802258 8.358607 6.287273 3.970749 47 H 5.429696 6.936720 8.818385 7.499609 5.132914 48 H 6.718216 8.072455 9.857068 7.990504 5.625083 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657502 6.246348 4.715466 0.000000 45 H 4.478289 7.181647 6.118511 1.767101 0.000000 46 H 3.371592 6.436954 6.187935 4.651610 4.331815 47 H 4.720296 6.816465 6.074750 4.766778 4.906350 48 H 3.315859 5.104036 4.705317 4.427656 4.776918 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389122 0.0704131 0.0657428 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6405510472 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6006992051 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= -0.000002 0.000007 -0.000008 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1665. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2599 39. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1665. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2680 2540. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000233 0.000005632 0.000002188 2 9 0.000002899 0.000004274 0.000001997 3 9 -0.000002716 -0.000002399 -0.000001265 4 8 -0.000001073 -0.000001308 -0.000000637 5 7 0.000004826 -0.000001228 0.000000117 6 7 0.000004429 -0.000003629 -0.000000905 7 7 0.000007385 -0.000002900 -0.000000276 8 7 -0.000001405 0.000001299 0.000000158 9 7 -0.000003602 -0.000007435 -0.000003276 10 6 0.000006266 -0.000004848 -0.000001012 11 6 0.000006280 -0.000001094 0.000000469 12 6 0.000003156 0.000000650 0.000000602 13 6 0.000000229 0.000000808 0.000000307 14 6 -0.000001126 0.000003145 0.000001129 15 6 -0.000003999 0.000003386 0.000000813 16 6 -0.000001004 0.000003210 0.000001031 17 6 -0.000000358 0.000004008 0.000001483 18 6 -0.000001165 0.000001686 0.000000665 19 6 -0.000003354 -0.000005785 -0.000002805 20 6 -0.000001606 -0.000000268 -0.000000283 21 6 -0.000000865 -0.000000056 -0.000000030 22 6 -0.000001285 -0.000001950 -0.000000941 23 6 -0.000002625 -0.000003997 -0.000001813 24 6 -0.000003425 -0.000004201 -0.000001900 25 6 -0.000002831 -0.000002402 -0.000001270 26 6 0.000000165 0.000000837 0.000000327 27 6 -0.000001300 -0.000000833 -0.000000449 28 6 -0.000001329 -0.000000738 -0.000000432 29 6 -0.000000056 0.000001036 0.000000382 30 6 0.000001345 0.000002752 0.000001238 31 6 0.000001461 0.000002585 0.000001206 32 1 0.000006584 -0.000006647 -0.000001773 33 1 0.000006825 0.000000907 0.000001189 34 1 -0.000001314 -0.000001187 -0.000000631 35 1 -0.000000106 0.000004703 0.000001806 36 1 0.000000123 0.000004797 0.000001867 37 1 0.000000134 0.000001540 0.000000600 38 1 -0.000000812 -0.000001718 -0.000000786 39 1 -0.000004434 -0.000005781 -0.000002785 40 1 -0.000003499 -0.000002483 -0.000001427 41 1 -0.000002287 -0.000002245 -0.000001151 42 1 -0.000000169 0.000001065 0.000000378 43 1 0.000002419 0.000004155 0.000001891 44 1 0.000004083 0.000002334 0.000001414 45 1 0.000003108 0.000000059 0.000000388 46 1 -0.000005024 0.000001756 0.000000056 47 1 -0.000004968 0.000005019 0.000001317 48 1 -0.000004209 0.000003488 0.000000829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007435 RMS 0.000002781 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 0.000000043 Search for a local minimum. Step number 109 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 109 DE= -1.46D-11 DEPred=-1.40D-11 R= 1.04D+00 Trust test= 1.04D+00 RLast= 4.83D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 Eigenvalues --- 0.00153 0.00235 0.00316 0.00374 0.00698 Eigenvalues --- 0.00893 0.01150 0.01378 0.01689 0.01762 Eigenvalues --- 0.01811 0.01894 0.01961 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02312 0.02319 0.02333 0.02562 Eigenvalues --- 0.02597 0.02663 0.03188 0.03911 0.04731 Eigenvalues --- 0.04854 0.04975 0.05455 0.05461 0.05597 Eigenvalues --- 0.05698 0.05975 0.05999 0.06548 0.06991 Eigenvalues --- 0.07585 0.08450 0.08472 0.09628 0.12789 Eigenvalues --- 0.14815 0.15578 0.15900 0.15905 0.15995 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16026 Eigenvalues --- 0.16032 0.16088 0.16194 0.16537 0.17178 Eigenvalues --- 0.19190 0.19575 0.21229 0.22056 0.22251 Eigenvalues --- 0.22889 0.22964 0.23182 0.23656 0.24106 Eigenvalues --- 0.24323 0.24670 0.24958 0.25003 0.25064 Eigenvalues --- 0.25342 0.25673 0.25877 0.26628 0.26857 Eigenvalues --- 0.29533 0.30053 0.30488 0.31161 0.32502 Eigenvalues --- 0.33749 0.34747 0.34952 0.34988 0.35055 Eigenvalues --- 0.35103 0.35248 0.35454 0.35855 0.35951 Eigenvalues --- 0.35988 0.36009 0.36050 0.36071 0.36187 Eigenvalues --- 0.36424 0.36496 0.36754 0.37500 0.38935 Eigenvalues --- 0.39358 0.40661 0.41659 0.42433 0.42973 Eigenvalues --- 0.43274 0.43936 0.46110 0.46188 0.47054 Eigenvalues --- 0.47170 0.47407 0.47634 0.48048 0.48371 Eigenvalues --- 0.48840 0.49725 0.50782 0.52232 0.52985 Eigenvalues --- 0.53597 0.53718 0.54633 0.55830 0.60401 Eigenvalues --- 0.63688 0.68850 1.29271 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-3.25407352D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60313 0.39687 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000971 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 -0.00000 0.00000 -0.00000 -0.00000 3.27146 R2 3.23498 -0.00000 -0.00000 -0.00000 -0.00000 3.23498 R3 2.56207 -0.00000 -0.00000 0.00000 -0.00000 2.56207 R4 2.53989 0.00000 0.00000 -0.00000 0.00000 2.53989 R5 2.65512 -0.00000 0.00000 0.00000 0.00000 2.65512 R6 1.83791 -0.00000 0.00000 -0.00000 -0.00000 1.83791 R7 2.54863 -0.00000 -0.00000 -0.00000 -0.00000 2.54863 R8 2.53712 -0.00000 -0.00000 -0.00000 -0.00000 2.53712 R9 2.72579 -0.00000 0.00000 -0.00000 -0.00000 2.72579 R10 2.49241 -0.00000 0.00000 -0.00000 -0.00000 2.49241 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49187 0.00000 0.00000 0.00000 0.00000 2.49187 R13 2.45953 0.00000 -0.00000 -0.00000 -0.00000 2.45953 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19096 0.00000 0.00000 0.00000 0.00000 2.19096 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03570 -0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92501 0.00000 0.00000 -0.00000 0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05480 -0.00000 0.00000 -0.00000 -0.00000 2.05480 R21 2.94839 -0.00000 -0.00000 -0.00000 -0.00000 2.94839 R22 2.86644 -0.00000 -0.00000 0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 -0.00000 -0.00000 -0.00000 -0.00000 2.83392 R25 2.05907 -0.00000 0.00000 0.00000 0.00000 2.05907 R26 2.05670 0.00000 -0.00000 -0.00000 -0.00000 2.05670 R27 2.05669 -0.00000 0.00000 -0.00000 0.00000 2.05669 R28 2.05700 -0.00000 -0.00000 0.00000 -0.00000 2.05700 R29 2.58397 0.00000 0.00000 0.00000 0.00000 2.58397 R30 2.03355 -0.00000 -0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69667 -0.00000 -0.00000 -0.00000 -0.00000 2.69667 R33 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R34 2.64236 0.00000 -0.00000 0.00000 0.00000 2.64236 R35 2.60987 -0.00000 -0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 0.00000 -0.00000 0.00000 -0.00000 2.04203 R37 2.64321 -0.00000 -0.00000 -0.00000 -0.00000 2.64321 R38 2.04119 -0.00000 -0.00000 -0.00000 -0.00000 2.04119 R39 2.64087 -0.00000 -0.00000 -0.00000 -0.00000 2.64087 R40 2.61221 0.00000 0.00000 -0.00000 0.00000 2.61221 R41 2.04143 -0.00000 -0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 -0.00000 0.00000 -0.00000 2.04024 R43 2.62874 -0.00000 -0.00000 -0.00000 -0.00000 2.62874 R44 2.62672 -0.00000 -0.00000 0.00000 -0.00000 2.62672 R45 2.61242 -0.00000 -0.00000 0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 -0.00000 0.00000 2.04020 R50 2.60859 0.00000 0.00000 -0.00000 0.00000 2.60859 R51 2.04058 0.00000 -0.00000 0.00000 0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85433 0.00000 -0.00000 -0.00000 -0.00000 1.85433 A3 1.91575 0.00000 -0.00000 0.00000 0.00000 1.91575 A4 2.12737 -0.00000 0.00000 -0.00000 -0.00000 2.12737 A5 2.23743 0.00000 -0.00000 0.00000 0.00000 2.23743 A6 1.78478 0.00000 0.00000 0.00000 0.00000 1.78478 A7 1.78531 -0.00000 -0.00000 -0.00000 -0.00000 1.78531 A8 1.95806 -0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01154 -0.00000 -0.00000 0.00000 -0.00000 2.01154 A10 2.12122 0.00000 0.00000 0.00000 0.00000 2.12122 A11 2.15040 0.00000 -0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13894 0.00000 0.00000 0.00000 0.00000 2.13894 A14 2.21680 -0.00000 -0.00000 -0.00000 -0.00000 2.21680 A15 1.97138 -0.00000 0.00000 -0.00000 -0.00000 1.97138 A16 1.87805 0.00000 -0.00000 0.00000 -0.00000 1.87805 A17 1.88557 0.00000 0.00000 -0.00000 0.00000 1.88557 A18 1.93271 0.00000 -0.00000 0.00000 0.00000 1.93271 A19 1.89600 -0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89845 -0.00000 -0.00000 0.00000 0.00000 1.89845 A21 1.91363 -0.00000 0.00000 -0.00000 -0.00000 1.91363 A22 1.92781 -0.00000 -0.00000 -0.00000 -0.00000 1.92781 A23 1.86737 0.00000 -0.00000 -0.00000 -0.00000 1.86737 A24 1.90082 0.00000 0.00000 0.00000 0.00000 1.90082 A25 1.93953 0.00000 -0.00000 0.00000 0.00000 1.93953 A26 1.91474 -0.00000 0.00000 -0.00000 -0.00000 1.91474 A27 1.94185 -0.00000 -0.00000 -0.00000 -0.00000 1.94185 A28 1.91654 0.00000 0.00000 0.00000 0.00000 1.91654 A29 1.87955 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91611 -0.00000 -0.00000 -0.00000 -0.00000 1.91611 A31 1.91165 0.00000 -0.00000 -0.00000 -0.00000 1.91165 A32 1.89729 -0.00000 -0.00000 0.00000 -0.00000 1.89729 A33 1.91840 0.00000 0.00000 -0.00000 -0.00000 1.91840 A34 1.92619 0.00000 0.00000 -0.00000 0.00000 1.92619 A35 1.92875 -0.00000 -0.00000 0.00000 -0.00000 1.92875 A36 1.89860 -0.00000 0.00000 -0.00000 0.00000 1.89860 A37 1.89715 -0.00000 0.00000 -0.00000 0.00000 1.89715 A38 1.89412 -0.00000 -0.00000 0.00000 -0.00000 1.89412 A39 1.98586 -0.00000 -0.00000 -0.00000 -0.00000 1.98586 A40 2.15092 -0.00000 -0.00000 0.00000 -0.00000 2.15092 A41 2.14637 0.00000 0.00000 -0.00000 0.00000 2.14637 A42 1.92942 -0.00000 0.00000 0.00000 0.00000 1.92942 A43 2.10526 0.00000 -0.00000 0.00000 -0.00000 2.10526 A44 2.24839 -0.00000 0.00000 -0.00000 0.00000 2.24839 A45 1.98930 -0.00000 -0.00000 -0.00000 -0.00000 1.98930 A46 2.08563 0.00000 0.00000 0.00000 0.00000 2.08563 A47 2.20822 0.00000 0.00000 -0.00000 0.00000 2.20822 A48 2.11560 -0.00000 -0.00000 -0.00000 -0.00000 2.11560 A49 2.09200 0.00000 0.00000 0.00000 0.00000 2.09200 A50 2.07558 -0.00000 -0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 -0.00000 0.00000 -0.00000 0.00000 2.10834 A52 2.09869 -0.00000 0.00000 0.00000 0.00000 2.09869 A53 2.07607 0.00000 -0.00000 0.00000 -0.00000 2.07607 A54 2.08995 0.00000 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2.06839 A73 2.07459 0.00000 0.00000 -0.00000 0.00000 2.07459 A74 2.14020 -0.00000 -0.00000 0.00000 0.00000 2.14020 A75 2.06263 -0.00000 -0.00000 0.00000 -0.00000 2.06263 A76 2.09992 0.00000 0.00000 -0.00000 0.00000 2.09992 A77 2.12063 0.00000 -0.00000 0.00000 -0.00000 2.12063 A78 2.07782 -0.00000 0.00000 -0.00000 -0.00000 2.07782 A79 2.12174 -0.00000 -0.00000 0.00000 -0.00000 2.12174 A80 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A81 2.07383 -0.00000 -0.00000 -0.00000 -0.00000 2.07383 A82 2.05767 0.00000 0.00000 0.00000 0.00000 2.05767 A83 2.15150 0.00000 -0.00000 0.00000 0.00000 2.15150 A84 3.14146 -0.00000 -0.00000 0.00000 -0.00000 3.14146 A85 3.14147 -0.00000 -0.00000 -0.00000 -0.00000 3.14147 D1 0.00054 -0.00000 -0.00000 -0.00000 -0.00000 0.00054 D2 3.13292 -0.00000 -0.00000 -0.00000 -0.00000 3.13292 D3 0.00533 0.00000 0.00000 0.00000 0.00000 0.00533 D4 -3.12095 0.00000 -0.00000 -0.00000 -0.00000 -3.12095 D5 1.24345 0.00000 -0.00000 0.00000 -0.00000 1.24345 D6 -0.85139 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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=-6.332775D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902571 8.103137 6.706888 2 9 0 -1.698130 11.030779 3.033326 3 9 0 2.321041 9.169915 -0.074343 4 8 0 1.177342 8.315333 4.492181 5 7 0 1.079681 11.286611 4.980817 6 7 0 2.365405 11.070299 5.325854 7 7 0 2.158768 13.024914 4.211948 8 7 0 -0.480472 7.326291 6.511771 9 7 0 3.576958 4.014979 12.028683 10 6 0 2.968356 12.140011 4.844461 11 6 0 0.977438 12.448236 4.315454 12 6 0 0.046921 10.313776 5.240815 13 6 0 0.063492 9.133604 4.239441 14 6 0 -1.258093 8.319205 4.395839 15 6 0 -1.262413 7.089522 3.487061 16 6 0 -1.427849 7.895333 5.824282 17 6 0 -2.170520 7.374849 8.072256 18 6 0 -0.877187 7.027850 7.795470 19 6 0 2.820681 4.525145 11.313140 20 6 0 0.069111 6.385340 8.712505 21 6 0 -0.209306 6.270897 10.078626 22 6 0 0.686412 5.659984 10.934119 23 6 0 1.889787 5.153217 10.432605 24 6 0 2.181296 5.264739 9.070414 25 6 0 1.275654 5.875393 8.223228 26 6 0 0.192688 9.629688 2.811837 27 6 0 1.221288 9.171728 1.994932 28 6 0 1.317603 9.628086 0.693554 29 6 0 0.423881 10.533477 0.153341 30 6 0 -0.604498 11.000365 0.960166 31 6 0 -0.698082 10.542392 2.259019 32 1 0 4.029024 12.289377 4.960832 33 1 0 0.037751 12.824089 3.946434 34 1 0 0.992101 7.854238 5.328239 35 1 0 -2.085125 8.974996 4.125267 36 1 0 -2.727358 7.232199 8.981976 37 1 0 -1.127457 6.672808 10.482549 38 1 0 0.464585 5.578184 11.988076 39 1 0 3.110561 4.872105 8.684015 40 1 0 1.494810 5.956511 7.169171 41 1 0 1.937703 8.464919 2.381619 42 1 0 0.534344 10.864941 -0.868188 43 1 0 -1.329095 11.713548 0.596354 44 1 0 -0.907548 10.831500 5.209369 45 1 0 0.199107 9.920983 6.243256 46 1 0 -0.411945 6.452175 3.721628 47 1 0 -2.177905 6.517994 3.627581 48 1 0 -1.197593 7.387349 2.442088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849415 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647112 4.215477 4.784506 0.000000 5 N 5.382579 3.402117 5.619254 3.012772 0.000000 6 N 6.201845 4.665786 5.724994 3.113895 1.348677 7 N 7.487708 4.499043 5.767117 4.818909 2.185701 8 N 2.551103 5.225466 7.390827 2.793795 4.523497 9 N 9.328389 12.568391 13.214913 9.002781 10.430026 10 C 7.364290 5.127055 5.782310 4.237923 2.077012 11 C 6.297088 3.288114 5.641185 4.141507 1.342585 12 C 3.966837 2.903843 5.893297 2.414970 1.442428 13 C 3.993456 2.856098 4.868940 1.405029 2.493534 14 C 2.844635 3.066384 5.789338 2.437343 3.822680 15 C 3.752976 3.991145 5.463769 2.909516 5.033117 16 C 1.731180 4.206365 7.104401 2.955996 4.301151 17 C 1.711879 6.243380 9.474358 4.990955 5.951696 18 C 2.538391 6.274982 8.760768 4.097611 5.467051 19 C 8.171609 11.458544 12.308464 7.974432 9.425859 20 C 3.975452 7.546941 9.488611 4.771182 6.242532 21 C 4.688219 8.631879 10.857705 6.108264 7.266811 22 C 6.059643 9.846522 11.669527 6.985016 8.200938 23 C 6.749051 10.107829 11.256811 6.767215 8.246017 24 C 6.283984 9.205628 9.944672 5.592340 7.362153 25 C 4.971890 7.896612 8.988681 4.459112 6.311332 26 C 5.204076 2.363748 3.615427 2.349602 2.869951 27 C 6.352215 3.613493 2.343365 2.640378 3.661733 28 C 7.503035 4.066538 1.344051 4.021512 4.603035 29 C 7.740854 3.611725 2.347415 4.930862 4.929686 30 C 6.833732 2.344130 3.602713 4.781159 4.368526 31 C 5.531119 1.355791 4.055043 3.669335 3.335039 32 H 8.283739 6.172490 6.164514 4.913730 3.115215 33 H 6.209106 2.657632 5.893475 4.682456 2.125890 34 H 4.138973 4.753355 5.717079 0.972583 3.451023 35 H 2.844841 2.359734 6.090076 3.348652 4.011424 36 H 2.442387 7.132668 10.547890 6.047984 6.851355 37 H 4.410497 8.649191 11.383130 6.625292 7.511837 38 H 6.753079 10.704937 12.721985 8.011769 9.059038 39 H 7.106782 9.642772 9.787918 5.758873 7.680106 40 H 4.915147 7.283425 7.967253 3.582053 5.776781 41 H 6.501315 4.497515 2.583741 2.248332 3.931154 42 H 8.764800 4.498138 2.587584 5.970553 5.889486 43 H 7.269767 2.557575 4.499266 5.745220 5.020755 44 H 3.696842 2.323767 6.411105 3.345478 2.051449 45 H 3.624903 3.890347 6.706621 2.569303 2.057693 46 H 4.223823 4.805377 5.409688 2.567284 5.213662 47 H 3.538355 4.576959 6.401362 3.903286 5.931510 48 H 4.648422 3.724873 4.678756 3.271751 5.180286 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850052 6.687980 0.000000 9 N 9.806799 12.012141 7.606829 0.000000 10 C 1.318929 1.355934 6.151929 10.862762 0.000000 11 C 2.201379 1.318640 5.760523 11.720547 2.082932 12 C 2.440272 3.587302 3.289154 9.910154 3.467998 13 C 3.198419 4.419641 2.953940 9.960776 4.224069 14 C 4.643617 5.818286 2.463278 10.008216 5.715128 15 C 5.691117 6.889036 3.133107 10.287450 6.726766 16 C 4.971681 6.463439 1.301527 8.865654 6.189019 17 C 6.463257 8.097404 2.300812 7.744389 7.715794 18 C 5.740627 7.617311 1.376348 6.843749 7.044916 19 C 8.882224 11.095545 6.465073 1.159408 9.992587 20 C 6.220226 8.288886 2.455740 5.377792 7.515559 21 C 7.228571 9.254320 3.729591 4.819511 8.481776 22 C 7.971396 10.079563 4.867788 3.501338 9.180520 23 C 7.830516 10.036560 5.070830 2.586425 9.011435 24 C 6.910872 9.155627 4.228671 3.501590 8.108484 25 C 6.047262 8.245357 2.849240 4.820646 7.316197 26 C 3.621649 4.165734 4.410021 11.310548 4.258827 27 C 4.001077 4.543245 5.167539 11.524643 4.470208 28 C 4.963474 4.962369 6.510221 12.849000 5.124918 29 C 5.550909 5.068469 7.178686 13.908863 5.573321 30 C 5.280573 4.723190 6.658417 13.740170 5.399242 31 C 4.366820 4.258925 5.336343 12.503176 4.762317 32 H 2.094521 2.144691 6.882818 10.891489 1.077437 33 H 3.224369 2.146985 6.088948 12.467925 3.140519 34 H 3.497002 5.416929 1.961618 8.143546 4.744205 35 H 5.063489 5.866854 3.314896 10.914437 6.006016 36 H 7.350814 8.954493 3.340548 7.705669 8.581771 37 H 7.624271 9.511517 4.075869 5.620152 8.857428 38 H 8.840907 10.899184 5.825713 3.483120 10.017868 39 H 7.088731 9.347384 4.861809 3.484106 8.221001 40 H 5.505142 7.690796 2.492030 5.632028 6.768404 41 H 3.954675 4.918590 4.919573 10.749650 4.542481 42 H 6.462284 5.754305 8.247162 14.916727 6.339130 43 H 6.035832 5.192051 7.413524 14.629951 6.057752 44 H 3.283720 3.899771 3.763659 10.633851 4.107066 45 H 2.618282 4.195339 2.695617 8.930954 3.814375 46 H 5.622659 7.074594 2.924666 9.531969 6.711086 47 H 6.652013 7.841443 3.442844 10.486279 7.718281 48 H 5.880067 6.795565 4.132833 11.228180 6.761237 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439165 1.547847 0.000000 14 C 4.696057 2.528905 1.560222 0.000000 15 C 5.866769 3.896899 2.549975 1.529058 0.000000 16 C 5.365714 2.892100 2.503824 1.499645 2.477762 17 C 7.054251 4.644502 4.772264 3.903892 4.682957 18 C 6.703038 4.263513 4.238445 3.656525 4.326036 19 C 10.730355 8.836012 8.881284 8.881460 9.192127 20 C 7.544390 5.242684 5.249885 4.912729 5.438206 21 C 8.531239 6.309908 6.508886 6.131035 6.725170 22 C 9.485345 7.381086 7.567878 7.321315 7.829442 23 C 9.563954 7.548656 7.585125 7.508340 7.869322 24 C 8.698364 6.686864 6.541522 6.558262 6.809023 25 C 7.652574 5.486694 5.287328 5.200096 5.508827 26 C 3.289515 2.527678 1.516853 2.516186 3.004279 27 C 4.022411 3.635818 2.525820 3.555064 3.568025 28 C 4.602947 4.770995 3.793498 4.696200 4.572141 29 C 4.614749 5.106150 4.334252 5.072556 5.081152 30 C 3.982060 4.384029 3.832056 4.406774 4.702419 31 C 3.266272 3.081948 2.546910 3.134034 3.707946 32 H 3.123128 4.454047 5.119057 6.635893 7.563716 33 H 1.077244 2.824390 3.702188 4.709051 5.898026 34 H 4.704335 2.636349 1.919525 2.479705 3.009578 35 H 4.634529 2.753616 2.157486 1.089612 2.153875 36 H 7.918900 5.584713 5.822012 4.936899 5.688630 37 H 8.707423 6.489344 6.815444 6.306800 7.009188 38 H 10.311632 8.253836 8.534825 8.253659 8.805335 39 H 9.001794 7.131149 6.870170 7.025388 7.144800 40 H 7.110125 4.980030 4.552572 4.566418 4.737502 41 H 4.530854 3.894654 2.722372 3.780400 3.654376 42 H 5.438133 6.153152 5.413603 6.115846 6.037409 43 H 4.437517 5.042202 4.676269 5.095359 5.453645 44 H 2.639336 1.086296 2.183238 2.663895 4.134570 45 H 3.272496 1.087351 2.157227 2.846414 4.213053 46 H 6.183507 4.174979 2.772046 2.157853 1.088361 47 H 6.752564 4.686186 3.498521 2.163478 1.088354 48 H 5.818319 4.236232 2.805392 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715940 6.598199 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714136 3.015061 2.496367 3.708435 1.398893 22 C 5.964672 4.392389 3.763910 2.446757 2.417182 23 C 6.305755 5.195478 4.257333 1.427017 2.791368 24 C 5.521170 4.938338 3.753447 2.446555 2.417678 25 C 4.140534 3.761287 2.479084 3.709155 1.398279 26 C 3.835225 6.192016 5.722830 10.258404 6.734905 27 C 4.828150 7.187977 6.530394 10.534600 7.363237 28 C 6.071599 8.466955 7.874995 11.877494 8.739434 29 C 6.522905 8.911625 8.507898 12.899063 9.517993 30 C 5.829130 8.135024 7.910538 12.682444 9.047152 31 C 4.500064 6.781971 6.560211 11.426550 7.714735 32 H 7.059081 8.501052 7.732383 10.104217 8.038259 33 H 5.474206 7.182833 7.017733 11.440522 8.010862 34 H 2.470608 4.214453 3.203807 7.088413 3.803002 35 H 2.117625 4.259869 4.326762 9.774130 5.691203 36 H 3.478433 1.076107 2.207416 6.598727 2.934284 37 H 4.825376 2.718521 2.721964 4.570572 2.155799 38 H 6.851484 5.050291 4.634634 2.667511 3.396655 39 H 6.157527 5.876035 4.619403 2.667716 3.397220 40 H 3.756287 4.032604 2.677011 4.580307 2.144386 41 H 4.848020 7.102753 6.268856 9.801711 6.920723 42 H 7.580100 9.971387 9.579908 13.921389 10.586450 43 H 6.474546 8.684550 8.601584 13.555193 9.809010 44 H 3.044652 4.662580 4.599629 9.535503 5.744054 45 H 2.631687 3.929780 3.455140 7.854390 4.314495 46 H 2.745164 4.782455 4.140536 8.473155 5.014452 47 H 2.699101 4.526521 4.395807 9.382170 5.560857 48 H 3.427872 5.713627 5.374997 10.150581 6.475082 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421629 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015566 9.053936 8.999724 7.885247 6.674631 27 C 8.706753 9.619121 9.369613 8.139326 7.047017 28 C 10.083737 11.000609 10.733171 9.484542 8.413112 29 C 10.820435 11.834062 11.694415 10.505346 9.356620 30 C 10.279609 11.387091 11.407791 10.316694 9.085834 31 C 8.923611 10.050476 10.126588 9.085127 7.826129 32 H 8.965342 9.529011 9.243452 8.345555 7.704768 33 H 8.978260 10.028604 10.214829 9.380497 8.252742 34 H 5.149420 6.027775 5.844305 4.703568 3.518123 35 H 6.802450 8.064191 8.377854 7.511513 6.139679 36 H 2.909868 4.235156 5.267307 5.289007 4.294266 37 H 1.080595 2.125993 3.378670 3.863240 3.393426 38 H 2.140088 1.080150 2.152042 3.399719 3.862673 39 H 3.863039 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286574 9.087279 8.705633 7.418926 6.424045 42 H 11.894998 12.899966 12.734556 11.526079 10.397065 43 H 10.990444 12.148138 12.253610 11.212478 9.951782 44 H 6.707929 7.877692 8.206715 7.445633 6.197799 45 H 5.310367 6.355924 6.568154 5.796766 4.630987 46 H 6.362810 7.338527 7.212661 6.061717 4.842011 47 H 6.749254 7.894681 8.044693 7.085034 5.784460 48 H 7.780739 8.868363 8.852775 7.736735 6.467190 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390002 2.373276 2.711019 2.385951 1.380404 32 H 5.139026 5.138061 5.713487 6.260368 6.255909 33 H 3.393451 4.306839 4.736422 4.447870 3.557562 34 H 3.181755 3.591552 4.973208 5.854979 5.614919 35 H 2.709641 3.938198 4.876653 4.949765 4.038842 36 H 7.235000 8.256655 9.528899 9.938488 9.113454 37 H 8.326208 9.154280 10.513630 11.135706 10.472679 38 H 10.034539 10.646553 12.028947 12.830337 12.335225 39 H 8.101299 8.173123 9.470033 10.584979 10.536369 40 H 5.845863 6.097966 7.446173 8.444962 8.270388 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898798 4.197546 5.176108 5.236883 4.263341 45 H 3.443766 4.433339 5.668864 6.124764 5.451778 46 H 3.360044 3.611773 4.716671 5.485281 5.324358 47 H 3.995972 4.611113 5.522659 5.913014 5.448152 48 H 2.664147 3.038905 3.795324 4.214934 3.949904 31 32 33 34 35 31 C 0.000000 32 H 5.718154 0.000000 33 H 2.931717 4.152732 0.000000 34 H 4.416221 5.387796 5.245912 0.000000 35 H 2.804193 7.004720 4.399330 3.488920 0.000000 36 H 7.763600 9.348440 8.016966 5.250818 5.199752 37 H 9.098598 9.414058 9.050789 5.696947 6.828779 38 H 10.984066 10.350241 10.832975 7.057770 8.936616 39 H 9.377552 8.349945 9.752994 4.964093 8.038099 40 H 7.067438 7.169672 7.724810 2.691303 5.585028 41 H 3.358316 5.064823 5.006079 3.154310 4.414027 42 H 3.376734 6.944010 5.221633 6.904316 5.947109 43 H 2.129375 6.934672 3.784785 6.532454 4.530395 44 H 2.971872 5.153341 2.541458 3.533679 2.451238 45 H 4.131009 4.682111 3.705328 2.395314 3.255530 46 H 4.353272 7.438465 6.391718 2.553101 3.054028 47 H 4.500957 8.579766 6.691609 3.837541 2.508617 48 H 3.199581 7.595490 5.774710 3.652755 2.478191 36 37 38 39 40 36 H 0.000000 37 H 2.263697 0.000000 38 H 4.686247 2.449370 0.000000 39 H 6.303976 4.943485 4.291451 0.000000 40 H 4.768684 4.285772 4.942301 2.466037 0.000000 41 H 8.176008 8.844882 10.138409 7.348748 5.423000 42 H 10.993690 12.213713 13.901013 11.567002 9.466484 43 H 9.610217 11.098944 13.062592 11.485910 9.182583 44 H 5.522611 6.719338 8.685099 7.983279 5.777341 45 H 4.826421 5.502910 7.206479 6.318626 4.272377 46 H 5.800072 6.802256 8.358608 6.287285 3.970762 47 H 5.429690 6.936714 8.818383 7.499623 5.132929 48 H 6.718213 8.072454 9.857069 7.990513 5.625091 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657503 6.246348 4.715466 0.000000 45 H 4.478290 7.181648 6.118511 1.767101 0.000000 46 H 3.371589 6.436954 6.187936 4.651611 4.331815 47 H 4.720293 6.816463 6.074750 4.766780 4.906350 48 H 3.315856 5.104035 4.705318 4.427657 4.776918 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389121 0.0704132 0.0657428 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6405057265 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6006538862 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= -0.000002 -0.000004 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1857. Iteration 1 A*A^-1 deviation from orthogonality is 3.28D-15 for 1270 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 202. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2222 1319. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 A.U. after 4 cycles NFock= 4 Conv=0.13D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000082 0.000005668 0.000002191 2 9 0.000002866 0.000004280 0.000002011 3 9 -0.000002730 -0.000002386 -0.000001244 4 8 -0.000001055 -0.000001309 -0.000000625 5 7 0.000004670 -0.000001255 0.000000106 6 7 0.000004647 -0.000003714 -0.000000831 7 7 0.000007319 -0.000003132 -0.000000250 8 7 -0.000001435 0.000001222 0.000000368 9 7 -0.000003622 -0.000007438 -0.000003297 10 6 0.000006175 -0.000004641 -0.000001063 11 6 0.000006472 -0.000000832 0.000000378 12 6 0.000003127 0.000000543 0.000000604 13 6 0.000000275 0.000000758 0.000000327 14 6 -0.000001132 0.000003172 0.000001068 15 6 -0.000004027 0.000003373 0.000000800 16 6 -0.000000909 0.000003133 0.000001114 17 6 -0.000000236 0.000004010 0.000001525 18 6 -0.000001061 0.000001690 0.000000459 19 6 -0.000003197 -0.000005875 -0.000002652 20 6 -0.000001641 -0.000000239 -0.000000303 21 6 -0.000000881 -0.000000028 -0.000000157 22 6 -0.000001403 -0.000001870 -0.000000883 23 6 -0.000002658 -0.000003987 -0.000001841 24 6 -0.000003435 -0.000004202 -0.000002073 25 6 -0.000002935 -0.000002338 -0.000001267 26 6 0.000000147 0.000000861 0.000000356 27 6 -0.000001244 -0.000000848 -0.000000491 28 6 -0.000001324 -0.000000730 -0.000000466 29 6 -0.000000073 0.000001039 0.000000405 30 6 0.000001365 0.000002736 0.000001218 31 6 0.000001454 0.000002618 0.000001151 32 1 0.000006537 -0.000006664 -0.000001745 33 1 0.000006817 0.000000873 0.000001185 34 1 -0.000001327 -0.000001177 -0.000000620 35 1 -0.000000117 0.000004736 0.000001806 36 1 0.000000118 0.000004815 0.000001870 37 1 0.000000161 0.000001557 0.000000613 38 1 -0.000000791 -0.000001706 -0.000000747 39 1 -0.000004417 -0.000005828 -0.000002784 40 1 -0.000003508 -0.000002519 -0.000001391 41 1 -0.000002274 -0.000002244 -0.000001135 42 1 -0.000000170 0.000001061 0.000000389 43 1 0.000002418 0.000004144 0.000001897 44 1 0.000004032 0.000002344 0.000001402 45 1 0.000003119 0.000000061 0.000000419 46 1 -0.000005021 0.000001757 0.000000061 47 1 -0.000004970 0.000005023 0.000001321 48 1 -0.000004209 0.000003488 0.000000822 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007438 RMS 0.000002781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000082 RMS 0.000000019 Search for a local minimum. Step number 110 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 110 DE= -1.09D-11 DEPred=-6.33D-12 R= 1.72D+00 Trust test= 1.72D+00 RLast= 2.26D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00199 0.00221 0.00291 0.00363 0.00699 Eigenvalues --- 0.00894 0.01146 0.01373 0.01689 0.01764 Eigenvalues --- 0.01804 0.01888 0.01960 0.02112 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02292 Eigenvalues --- 0.02304 0.02312 0.02319 0.02333 0.02554 Eigenvalues --- 0.02595 0.02657 0.03188 0.03902 0.04730 Eigenvalues --- 0.04842 0.04978 0.05452 0.05460 0.05597 Eigenvalues --- 0.05698 0.05963 0.06001 0.06560 0.06967 Eigenvalues --- 0.07574 0.08451 0.08482 0.09630 0.12784 Eigenvalues --- 0.14789 0.15574 0.15899 0.15902 0.15994 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16027 Eigenvalues --- 0.16030 0.16087 0.16193 0.16526 0.17175 Eigenvalues --- 0.19183 0.19576 0.21243 0.22056 0.22286 Eigenvalues --- 0.22932 0.22968 0.23146 0.23654 0.24112 Eigenvalues --- 0.24344 0.24716 0.24957 0.25003 0.25057 Eigenvalues --- 0.25362 0.25703 0.25872 0.26622 0.26749 Eigenvalues --- 0.29483 0.30056 0.30494 0.31143 0.32498 Eigenvalues --- 0.33740 0.34744 0.34959 0.34986 0.35054 Eigenvalues --- 0.35135 0.35305 0.35463 0.35855 0.35951 Eigenvalues --- 0.35988 0.36011 0.36051 0.36068 0.36183 Eigenvalues --- 0.36421 0.36496 0.36787 0.37521 0.38928 Eigenvalues --- 0.39397 0.40636 0.41706 0.42437 0.42973 Eigenvalues --- 0.43289 0.43941 0.46118 0.46189 0.47053 Eigenvalues --- 0.47167 0.47418 0.47631 0.48039 0.48357 Eigenvalues --- 0.48841 0.49738 0.50782 0.52197 0.52962 Eigenvalues --- 0.53578 0.53717 0.54636 0.55831 0.60387 Eigenvalues --- 0.63698 0.68761 1.29281 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-8.10794893D-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= 1.99238116D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002161 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 0.00000 0.00000 -0.00000 -0.00000 3.27146 R2 3.23498 0.00000 0.00000 0.00000 0.00000 3.23498 R3 2.56207 0.00000 0.00000 0.00000 0.00000 2.56207 R4 2.53989 -0.00000 0.00000 -0.00000 -0.00000 2.53989 R5 2.65512 -0.00000 0.00000 -0.00000 -0.00000 2.65512 R6 1.83791 -0.00000 0.00000 0.00000 0.00000 1.83791 R7 2.54863 0.00000 0.00000 0.00000 0.00000 2.54863 R8 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R9 2.72579 0.00000 0.00000 -0.00000 -0.00000 2.72579 R10 2.49241 0.00000 0.00000 -0.00000 -0.00000 2.49241 R11 2.56234 -0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49187 -0.00000 0.00000 -0.00000 -0.00000 2.49187 R13 2.45953 0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19096 0.00000 0.00000 -0.00000 -0.00000 2.19096 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92501 0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05480 0.00000 0.00000 0.00000 0.00000 2.05480 R21 2.94839 0.00000 0.00000 0.00000 0.00000 2.94839 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05907 0.00000 0.00000 -0.00000 -0.00000 2.05907 R26 2.05670 0.00000 0.00000 0.00000 0.00000 2.05670 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58397 -0.00000 0.00000 -0.00000 -0.00000 2.58397 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69667 0.00000 0.00000 0.00000 0.00000 2.69667 R33 2.64352 -0.00000 0.00000 -0.00000 -0.00000 2.64352 R34 2.64236 -0.00000 0.00000 -0.00000 -0.00000 2.64236 R35 2.60987 0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64087 0.00000 0.00000 0.00000 0.00000 2.64087 R40 2.61221 0.00000 0.00000 -0.00000 -0.00000 2.61221 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62874 0.00000 0.00000 0.00000 0.00000 2.62874 R44 2.62672 0.00000 0.00000 0.00000 0.00000 2.62672 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 -0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85433 -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 0.000126 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-4.796585D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902563 8.103157 6.706895 2 9 0 -1.698137 11.030770 3.033316 3 9 0 2.321055 9.169920 -0.074334 4 8 0 1.177345 8.315344 4.492188 5 7 0 1.079668 11.286619 4.980819 6 7 0 2.365390 11.070317 5.325873 7 7 0 2.158755 13.024923 4.211950 8 7 0 -0.480471 7.326287 6.511769 9 7 0 3.576953 4.014952 12.028670 10 6 0 2.968340 12.140029 4.844479 11 6 0 0.977427 12.448239 4.315447 12 6 0 0.046911 10.313781 5.240814 13 6 0 0.063491 9.133608 4.239442 14 6 0 -1.258090 8.319202 4.395838 15 6 0 -1.262400 7.089516 3.487064 16 6 0 -1.427847 7.895334 5.824282 17 6 0 -2.170512 7.374869 8.072263 18 6 0 -0.877183 7.027856 7.795471 19 6 0 2.820677 4.525124 11.313129 20 6 0 0.069113 6.385340 8.712503 21 6 0 -0.209288 6.270924 10.078631 22 6 0 0.686428 5.660005 10.934120 23 6 0 1.889785 5.153203 10.432598 24 6 0 2.181278 5.264699 9.070401 25 6 0 1.275639 5.875360 8.223218 26 6 0 0.192689 9.629689 2.811837 27 6 0 1.221295 9.171733 1.994937 28 6 0 1.317612 9.628087 0.693558 29 6 0 0.423886 10.533472 0.153339 30 6 0 -0.604499 11.000356 0.960160 31 6 0 -0.698084 10.542385 2.259014 32 1 0 4.029006 12.289401 4.960861 33 1 0 0.037742 12.824085 3.946413 34 1 0 0.992102 7.854245 5.328244 35 1 0 -2.085125 8.974988 4.125262 36 1 0 -2.727346 7.232227 8.981986 37 1 0 -1.127424 6.672863 10.482559 38 1 0 0.464614 5.578225 11.988081 39 1 0 3.110529 4.872039 8.683996 40 1 0 1.494782 5.956457 7.169157 41 1 0 1.937713 8.464929 2.381628 42 1 0 0.534350 10.864933 -0.868190 43 1 0 -1.329099 11.713533 0.596344 44 1 0 -0.907561 10.831501 5.209361 45 1 0 0.199092 9.920991 6.243255 46 1 0 -0.411931 6.452173 3.721637 47 1 0 -2.177890 6.517984 3.627581 48 1 0 -1.197578 7.387340 2.442090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849406 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647106 4.215477 4.784507 0.000000 5 N 5.382558 3.402121 5.619256 3.012769 0.000000 6 N 6.201821 4.665794 5.725008 3.113898 1.348677 7 N 7.487688 4.499049 5.767116 4.818904 2.185701 8 N 2.551103 5.225470 7.390825 2.793796 4.523503 9 N 9.328388 12.568400 13.214904 9.002780 10.430042 10 C 7.364267 5.127063 5.782322 4.237922 2.077012 11 C 6.297070 3.288119 5.641178 4.141501 1.342585 12 C 3.966818 2.903844 5.893297 2.414969 1.442428 13 C 3.993448 2.856099 4.868940 1.405029 2.493534 14 C 2.844636 3.066384 5.789338 2.437343 3.822680 15 C 3.752987 3.991145 5.463771 2.909517 5.033117 16 C 1.731180 4.206365 7.104401 2.955995 4.301148 17 C 1.711879 6.243375 9.474356 4.990949 5.951679 18 C 2.538391 6.274982 8.760765 4.097608 5.467046 19 C 8.171608 11.458552 12.308456 7.974431 9.425873 20 C 3.975452 7.546944 9.488606 4.771180 6.242534 21 C 4.688220 8.631875 10.857694 6.108252 7.266794 22 C 6.059643 9.846521 11.669515 6.985006 8.200928 23 C 6.749051 10.107836 11.256804 6.767213 8.246028 24 C 6.283983 9.205641 9.944671 5.592347 7.362184 25 C 4.971889 7.896624 8.988682 4.459122 6.311361 26 C 5.204071 2.363748 3.615427 2.349602 2.869953 27 C 6.352213 3.613493 2.343365 2.640379 3.661734 28 C 7.503033 4.066538 1.344051 4.021513 4.603038 29 C 7.740852 3.611724 2.347415 4.930862 4.929690 30 C 6.833727 2.344130 3.602713 4.781159 4.368531 31 C 5.531113 1.355791 4.055043 3.669335 3.335043 32 H 8.283714 6.172500 6.164532 4.913731 3.115215 33 H 6.209091 2.657631 5.893458 4.682447 2.125889 34 H 4.138967 4.753356 5.717077 0.972583 3.451024 35 H 2.844842 2.359734 6.090076 3.348653 4.011425 36 H 2.442388 7.132662 10.547888 6.047978 6.851335 37 H 4.410498 8.649179 11.383115 6.625274 7.511801 38 H 6.753080 10.704932 12.721970 8.011755 9.059017 39 H 7.106780 9.642791 9.787921 5.758889 7.680154 40 H 4.915144 7.283444 7.967261 3.582077 5.776831 41 H 6.501314 4.497515 2.583741 2.248333 3.931154 42 H 8.764798 4.498138 2.587584 5.970553 5.889490 43 H 7.269762 2.557575 4.499266 5.745220 5.020761 44 H 3.696823 2.323767 6.411104 3.345478 2.051449 45 H 3.624879 3.890347 6.706622 2.569303 2.057693 46 H 4.223833 4.805378 5.409691 2.567285 5.213663 47 H 3.538374 4.576958 6.401364 3.903287 5.931511 48 H 4.648433 3.724874 4.678756 3.271751 5.180287 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850055 6.687984 0.000000 9 N 9.806811 12.012159 7.606828 0.000000 10 C 1.318929 1.355934 6.151932 10.862775 0.000000 11 C 2.201379 1.318640 5.760529 11.720567 2.082932 12 C 2.440272 3.587302 3.289161 9.910169 3.467998 13 C 3.198423 4.419640 2.953942 9.960779 4.224072 14 C 4.643620 5.818286 2.463277 10.008213 5.715130 15 C 5.691121 6.889036 3.133100 10.287435 6.726769 16 C 4.971677 6.463436 1.301527 8.865653 6.189015 17 C 6.463234 8.097387 2.300812 7.744388 7.715772 18 C 5.740617 7.617306 1.376347 6.843749 7.044907 19 C 8.882234 11.095561 6.465072 1.159408 9.992598 20 C 6.220222 8.288887 2.455740 5.377791 7.515556 21 C 7.228543 9.254300 3.729589 4.819511 8.481748 22 C 7.971375 10.079550 4.867786 3.501338 9.180499 23 C 7.830522 10.036572 5.070829 2.586425 9.011442 24 C 6.910904 9.155661 4.228671 3.501590 8.108517 25 C 6.047292 8.245387 2.849240 4.820646 7.316228 26 C 3.621659 4.165735 4.410022 11.310549 4.258835 27 C 4.001089 4.543243 5.167538 11.524640 4.470217 28 C 4.963488 4.962369 6.510220 12.848995 5.124930 29 C 5.550923 5.068473 7.178686 13.908861 5.573335 30 C 5.280586 4.723196 6.658418 13.740172 5.399256 31 C 4.366831 4.258930 5.336345 12.503180 4.762327 32 H 2.094521 2.144691 6.882819 10.891500 1.077437 33 H 3.224369 2.146985 6.088955 12.467947 3.140519 34 H 3.497006 5.416928 1.961617 8.143545 4.744206 35 H 5.063492 5.866857 3.314897 10.914437 6.006019 36 H 7.350785 8.954471 3.340548 7.705668 8.581743 37 H 7.624222 9.511476 4.075866 5.620152 8.857378 38 H 8.840873 10.899158 5.825711 3.483120 10.017833 39 H 7.088785 9.347437 4.861810 3.484106 8.221058 40 H 5.505199 7.690848 2.492031 5.632028 6.768461 41 H 3.954685 4.918586 4.919572 10.749643 4.542487 42 H 6.462299 5.754309 8.247161 14.916724 6.339145 43 H 6.035844 5.192059 7.413525 14.629955 6.057766 44 H 3.283719 3.899772 3.763668 10.633870 4.107066 45 H 2.618279 4.195339 2.695625 8.930972 3.814373 46 H 5.622663 7.074594 2.924656 9.531948 6.711088 47 H 6.652016 7.841443 3.442836 10.486261 7.718284 48 H 5.880073 6.795566 4.132826 11.228164 6.761242 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439162 1.547847 0.000000 14 C 4.696057 2.528904 1.560222 0.000000 15 C 5.866767 3.896899 2.549975 1.529057 0.000000 16 C 5.365712 2.892098 2.503823 1.499645 2.477762 17 C 7.054238 4.644488 4.772258 3.903893 4.682963 18 C 6.703037 4.263511 4.238443 3.656524 4.326034 19 C 10.730372 8.836026 8.881286 8.881457 9.192112 20 C 7.544395 5.242688 5.249884 4.912728 5.438199 21 C 8.531225 6.309898 6.508878 6.131032 6.725168 22 C 9.485338 7.381081 7.567872 7.321312 7.829437 23 C 9.563968 7.548667 7.585127 7.508338 7.869309 24 C 8.698396 6.686890 6.541532 6.558261 6.809004 25 C 7.652604 5.486720 5.287339 5.200094 5.508809 26 C 3.289511 2.527679 1.516853 2.516186 3.004279 27 C 4.022404 3.635818 2.525820 3.555065 3.568026 28 C 4.602941 4.770995 3.793498 4.696200 4.572142 29 C 4.614746 5.106150 4.334252 5.072557 5.081153 30 C 3.982060 4.384029 3.832056 4.406774 4.702420 31 C 3.266272 3.081949 2.546910 3.134034 3.707947 32 H 3.123128 4.454047 5.119061 6.635896 7.563720 33 H 1.077244 2.824390 3.702181 4.709048 5.898021 34 H 4.704334 2.636352 1.919525 2.479703 3.009574 35 H 4.634530 2.753615 2.157487 1.089612 2.153875 36 H 7.918883 5.584697 5.822005 4.936900 5.688638 37 H 8.707391 6.489318 6.815428 6.306796 7.009192 38 H 10.311615 8.253823 8.534815 8.253655 8.805333 39 H 9.001842 7.131187 6.870187 7.025387 7.144776 40 H 7.110173 4.980072 4.552594 4.566417 4.737477 41 H 4.530846 3.894654 2.722372 3.780401 3.654377 42 H 5.438131 6.153153 5.413603 6.115846 6.037410 43 H 4.437520 5.042203 4.676269 5.095359 5.453645 44 H 2.639338 1.086296 2.183238 2.663896 4.134571 45 H 3.272497 1.087351 2.157227 2.846412 4.213051 46 H 6.183505 4.174979 2.772047 2.157853 1.088361 47 H 6.752563 4.686185 3.498521 2.163478 1.088354 48 H 5.818317 4.236232 2.805391 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715939 6.598199 5.684343 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714135 3.015063 2.496367 3.708435 1.398893 22 C 5.964671 4.392390 3.763910 2.446757 2.417182 23 C 6.305754 5.195478 4.257332 1.427017 2.791367 24 C 5.521169 4.938337 3.753446 2.446555 2.417678 25 C 4.140534 3.761285 2.479084 3.709155 1.398279 26 C 3.835225 6.192011 5.722828 10.258405 6.734904 27 C 4.828150 7.187973 6.530392 10.534596 7.363234 28 C 6.071599 8.466952 7.874992 11.877489 8.739431 29 C 6.522904 8.911623 8.507896 12.899061 9.517991 30 C 5.829130 8.135021 7.910537 12.682446 9.047152 31 C 4.500064 6.781966 6.560210 11.426554 7.714736 32 H 7.059076 8.501027 7.732371 10.104225 8.038253 33 H 5.474205 7.182825 7.017735 11.440541 8.010870 34 H 2.470606 4.214447 3.203803 7.088412 3.802999 35 H 2.117625 4.259869 4.326763 9.774130 5.691204 36 H 3.478433 1.076107 2.207416 6.598727 2.934284 37 H 4.825374 2.718524 2.721963 4.570572 2.155799 38 H 6.851483 5.050292 4.634634 2.667511 3.396655 39 H 6.157527 5.876034 4.619402 2.667716 3.397220 40 H 3.756287 4.032601 2.677010 4.580308 2.144386 41 H 4.848020 7.102750 6.268853 9.801704 6.920718 42 H 7.580100 9.971385 9.579906 13.921387 10.586448 43 H 6.474545 8.684547 8.601583 13.555197 9.809011 44 H 3.044651 4.662570 4.599631 9.535520 5.744062 45 H 2.631682 3.929762 3.455137 7.854407 4.314500 46 H 2.745163 4.782460 4.140531 8.473136 5.014441 47 H 2.699102 4.526532 4.395806 9.382154 5.560850 48 H 3.427872 5.713633 5.374995 10.150566 6.475075 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015558 9.053930 8.999725 7.885255 6.674639 27 C 8.706743 9.619112 9.369610 8.139329 7.047022 28 C 10.083728 11.000599 10.733167 9.484545 8.413115 29 C 10.820427 11.834054 11.694413 10.505350 9.356625 30 C 10.279602 11.387086 11.407792 10.316702 9.085842 31 C 8.923604 10.050472 10.126590 9.085136 7.826138 32 H 8.965309 9.528984 9.243456 8.345589 7.704799 33 H 8.978253 10.028603 10.214846 9.380528 8.252771 34 H 5.149409 6.027766 5.844304 4.703576 3.518132 35 H 6.802450 8.064190 8.377854 7.511514 6.139680 36 H 2.909871 4.235158 5.267306 5.289005 4.294263 37 H 1.080595 2.125994 3.378671 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399719 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286563 9.087268 8.705627 7.418927 6.424047 42 H 11.894990 12.899958 12.734554 11.526083 10.397069 43 H 10.990438 12.148135 12.253613 11.212487 9.951791 44 H 6.707923 7.877693 8.206730 7.445660 6.197825 45 H 5.310355 6.355919 6.568168 5.796798 4.631019 46 H 6.362805 7.338517 7.212643 6.061692 4.841987 47 H 6.749257 7.894679 8.044679 7.085010 5.784436 48 H 7.780736 8.868356 8.852762 7.736716 6.467173 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390003 2.373276 2.711019 2.385951 1.380404 32 H 5.139037 5.138074 5.713505 6.260387 6.255927 33 H 3.393440 4.306824 4.736405 4.447856 3.557551 34 H 3.181755 3.591552 4.973208 5.854978 5.614919 35 H 2.709641 3.938198 4.876653 4.949765 4.038842 36 H 7.234995 8.256652 9.528896 9.938485 9.113450 37 H 8.326193 9.154265 10.513615 11.135693 10.472666 38 H 10.034528 10.646540 12.028934 12.830326 12.335216 39 H 8.101313 8.173132 9.470040 10.584988 10.536382 40 H 5.845880 6.097979 7.446183 8.444974 8.270402 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898797 4.197545 5.176107 5.236882 4.263340 45 H 3.443766 4.433339 5.668864 6.124765 5.451778 46 H 3.360046 3.611776 4.716674 5.485284 5.324360 47 H 3.995972 4.611114 5.522660 5.913014 5.448152 48 H 2.664148 3.038906 3.795325 4.214934 3.949904 31 32 33 34 35 31 C 0.000000 32 H 5.718167 0.000000 33 H 2.931707 4.152732 0.000000 34 H 4.416221 5.387798 5.245910 0.000000 35 H 2.804193 7.004724 4.399329 3.488919 0.000000 36 H 7.763595 9.348408 8.016955 5.250812 5.199753 37 H 9.098585 9.414001 9.050765 5.696930 6.828777 38 H 10.984058 10.350198 10.832965 7.057758 8.936616 39 H 9.377567 8.350005 9.753038 4.964107 8.038101 40 H 7.067454 7.169731 7.724853 2.691328 5.585030 41 H 3.358316 5.064833 5.006064 3.154309 4.414028 42 H 3.376734 6.944031 5.221618 6.904316 5.947109 43 H 2.129375 6.934690 3.784778 6.532455 4.530394 44 H 2.971871 5.153341 2.541461 3.533682 2.451238 45 H 4.131009 4.682109 3.705330 2.395318 3.255528 46 H 4.353273 7.438469 6.391712 2.553096 3.054028 47 H 4.500956 8.579770 6.691605 3.837538 2.508617 48 H 3.199581 7.595498 5.774703 3.652750 2.478192 36 37 38 39 40 36 H 0.000000 37 H 2.263704 0.000000 38 H 4.686250 2.449370 0.000000 39 H 6.303973 4.943485 4.291451 0.000000 40 H 4.768679 4.285771 4.942301 2.466037 0.000000 41 H 8.176004 8.844866 10.138394 7.348755 5.423011 42 H 10.993688 12.213699 13.901002 11.567011 9.466494 43 H 9.610213 11.098932 13.062584 11.485925 9.182598 44 H 5.522598 6.719318 8.685092 7.983316 5.777379 45 H 4.826400 5.502879 7.206466 6.318671 4.272427 46 H 5.800078 6.802257 8.358602 6.287254 3.970728 47 H 5.429704 6.936727 8.818386 7.499590 5.132893 48 H 6.718220 8.072456 9.857065 7.990489 5.625068 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517424 0.000000 44 H 4.657502 6.246347 4.715464 0.000000 45 H 4.478290 7.181649 6.118512 1.767101 0.000000 46 H 3.371592 6.436956 6.187937 4.651612 4.331813 47 H 4.720295 6.816463 6.074749 4.766780 4.906348 48 H 3.315856 5.104035 4.705319 4.427657 4.776916 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389121 0.0704131 0.0657429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6405396956 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6006878547 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= -0.000000 0.000009 -0.000010 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1665. Iteration 1 A*A^-1 deviation from orthogonality is 3.89D-15 for 2237 256. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1665. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 2746 2630. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 A.U. after 3 cycles NFock= 3 Conv=0.61D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000177 0.000005605 0.000002191 2 9 0.000002906 0.000004268 0.000001989 3 9 -0.000002722 -0.000002395 -0.000001258 4 8 -0.000001065 -0.000001335 -0.000000670 5 7 0.000004956 -0.000001285 0.000000138 6 7 0.000004338 -0.000003599 -0.000000975 7 7 0.000007464 -0.000002844 -0.000000355 8 7 -0.000001446 0.000001312 0.000000179 9 7 -0.000003693 -0.000007376 -0.000003367 10 6 0.000006249 -0.000004891 -0.000000929 11 6 0.000006178 -0.000001161 0.000000544 12 6 0.000003181 0.000000695 0.000000608 13 6 0.000000201 0.000000763 0.000000329 14 6 -0.000001113 0.000003171 0.000001102 15 6 -0.000004024 0.000003368 0.000000804 16 6 -0.000000908 0.000003176 0.000001084 17 6 -0.000000341 0.000004007 0.000001484 18 6 -0.000001145 0.000001700 0.000000623 19 6 -0.000003004 -0.000006015 -0.000002462 20 6 -0.000001594 -0.000000269 -0.000000283 21 6 -0.000000893 -0.000000057 -0.000000099 22 6 -0.000001488 -0.000001855 -0.000000878 23 6 -0.000002722 -0.000003930 -0.000001946 24 6 -0.000003392 -0.000004177 -0.000002102 25 6 -0.000002892 -0.000002336 -0.000001274 26 6 0.000000198 0.000000827 0.000000351 27 6 -0.000001273 -0.000000839 -0.000000469 28 6 -0.000001331 -0.000000735 -0.000000422 29 6 -0.000000042 0.000001024 0.000000378 30 6 0.000001356 0.000002755 0.000001213 31 6 0.000001405 0.000002628 0.000001227 32 1 0.000006589 -0.000006635 -0.000001778 33 1 0.000006806 0.000000936 0.000001170 34 1 -0.000001309 -0.000001178 -0.000000602 35 1 -0.000000105 0.000004732 0.000001810 36 1 0.000000121 0.000004819 0.000001858 37 1 0.000000149 0.000001512 0.000000608 38 1 -0.000000796 -0.000001736 -0.000000743 39 1 -0.000004401 -0.000005802 -0.000002774 40 1 -0.000003487 -0.000002495 -0.000001405 41 1 -0.000002291 -0.000002243 -0.000001154 42 1 -0.000000174 0.000001067 0.000000381 43 1 0.000002419 0.000004153 0.000001893 44 1 0.000004064 0.000002319 0.000001396 45 1 0.000003101 0.000000083 0.000000386 46 1 -0.000005021 0.000001763 0.000000058 47 1 -0.000004969 0.000005016 0.000001318 48 1 -0.000004216 0.000003493 0.000000824 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007464 RMS 0.000002781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000212 RMS 0.000000048 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= -3.82D-11 DEPred=-4.80D-12 R= 7.96D+00 Trust test= 7.96D+00 RLast= 5.99D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00150 0.00236 0.00321 0.00384 0.00693 Eigenvalues --- 0.00894 0.01151 0.01379 0.01688 0.01762 Eigenvalues --- 0.01802 0.01889 0.01960 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02292 Eigenvalues --- 0.02305 0.02312 0.02319 0.02333 0.02558 Eigenvalues --- 0.02594 0.02656 0.03189 0.03914 0.04728 Eigenvalues --- 0.04854 0.04974 0.05452 0.05460 0.05595 Eigenvalues --- 0.05698 0.05979 0.05996 0.06590 0.06980 Eigenvalues --- 0.07589 0.08453 0.08464 0.09625 0.12785 Eigenvalues --- 0.14820 0.15578 0.15901 0.15905 0.15995 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16026 Eigenvalues --- 0.16032 0.16085 0.16192 0.16537 0.17172 Eigenvalues --- 0.19159 0.19583 0.21253 0.22055 0.22258 Eigenvalues --- 0.22899 0.22957 0.23165 0.23655 0.24099 Eigenvalues --- 0.24325 0.24678 0.24955 0.25003 0.25055 Eigenvalues --- 0.25351 0.25669 0.25876 0.26638 0.26789 Eigenvalues --- 0.29514 0.30051 0.30492 0.31140 0.32498 Eigenvalues --- 0.33739 0.34737 0.34952 0.34986 0.35055 Eigenvalues --- 0.35102 0.35229 0.35446 0.35856 0.35950 Eigenvalues --- 0.35988 0.36009 0.36051 0.36068 0.36183 Eigenvalues --- 0.36420 0.36495 0.36741 0.37484 0.38970 Eigenvalues --- 0.39368 0.40648 0.41648 0.42447 0.42973 Eigenvalues --- 0.43290 0.43932 0.46113 0.46188 0.47039 Eigenvalues --- 0.47162 0.47389 0.47630 0.48052 0.48365 Eigenvalues --- 0.48841 0.49675 0.50783 0.52273 0.52952 Eigenvalues --- 0.53604 0.53720 0.54646 0.55828 0.60396 Eigenvalues --- 0.63704 0.68748 1.29303 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-4.65365272D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50466893D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006072 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 -0.00000 0.00000 0.00000 0.00000 3.27146 R2 3.23498 -0.00000 0.00000 -0.00000 -0.00000 3.23498 R3 2.56207 -0.00000 0.00000 -0.00000 -0.00000 2.56207 R4 2.53989 0.00000 0.00000 0.00000 0.00000 2.53989 R5 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R6 1.83791 0.00000 0.00000 -0.00000 -0.00000 1.83791 R7 2.54863 -0.00000 0.00000 -0.00000 -0.00000 2.54863 R8 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R9 2.72579 -0.00000 0.00000 0.00000 0.00000 2.72579 R10 2.49241 -0.00000 0.00000 -0.00000 -0.00000 2.49241 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49187 0.00000 0.00000 0.00000 0.00000 2.49187 R13 2.45953 -0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19096 -0.00000 0.00000 -0.00000 -0.00000 2.19096 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 -0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05480 -0.00000 0.00000 -0.00000 -0.00000 2.05480 R21 2.94839 -0.00000 0.00000 -0.00000 -0.00000 2.94839 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 -0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05907 -0.00000 0.00000 0.00000 0.00000 2.05907 R26 2.05670 -0.00000 0.00000 -0.00000 -0.00000 2.05670 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58397 0.00000 0.00000 0.00000 0.00000 2.58397 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69667 0.00000 0.00000 0.00000 0.00000 2.69667 R33 2.64352 0.00000 0.00000 0.00000 0.00000 2.64353 R34 2.64236 0.00000 0.00000 -0.00000 -0.00000 2.64236 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R38 2.04119 0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64087 0.00000 0.00000 -0.00000 -0.00000 2.64087 R40 2.61221 0.00000 0.00000 0.00000 0.00000 2.61221 R41 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62874 -0.00000 0.00000 -0.00000 -0.00000 2.62874 R44 2.62672 0.00000 0.00000 -0.00000 -0.00000 2.62672 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85433 0.00000 0.00000 -0.00000 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-0.00917 D103 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D104 3.13875 0.00000 0.00000 0.00000 0.00000 3.13876 D105 0.02865 0.00000 0.00000 -0.00000 -0.00000 0.02865 D106 -3.13394 0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11940 0.00000 0.00000 -0.00000 -0.00000 -3.11940 D108 0.00120 -0.00000 0.00000 0.00000 0.00000 0.00120 D109 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D110 -0.00129 0.00000 0.00000 -0.00000 -0.00000 -0.00129 D111 0.00109 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D112 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D113 -3.13827 -0.00000 0.00000 0.00000 0.00000 -3.13827 D114 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D115 0.00435 -0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14157 -0.00000 0.00000 0.00000 0.00000 -3.14157 D117 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D118 3.13423 -0.00000 0.00000 -0.00000 -0.00000 3.13423 D119 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12265 0.00000 0.00000 0.00000 0.00000 3.12265 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 0.00000 0.00000 -0.01617 D124 -3.13695 0.00000 0.00000 -0.00000 -0.00000 -3.13695 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000340 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-3.223098D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902588 8.103099 6.706875 2 9 0 -1.698114 11.030796 3.033347 3 9 0 2.321020 9.169909 -0.074357 4 8 0 1.177336 8.315309 4.492167 5 7 0 1.079703 11.286594 4.980810 6 7 0 2.365436 11.070264 5.325804 7 7 0 2.158782 13.024905 4.211946 8 7 0 -0.480472 7.326299 6.511774 9 7 0 3.576968 4.015031 12.028710 10 6 0 2.968382 12.139981 4.844414 11 6 0 0.977450 12.448234 4.315476 12 6 0 0.046943 10.313763 5.240819 13 6 0 0.063495 9.133595 4.239440 14 6 0 -1.258098 8.319209 4.395840 15 6 0 -1.262437 7.089532 3.487054 16 6 0 -1.427852 7.895330 5.824282 17 6 0 -2.170538 7.374811 8.072243 18 6 0 -0.877195 7.027839 7.795467 19 6 0 2.820687 4.525185 11.313161 20 6 0 0.069106 6.385339 8.712507 21 6 0 -0.209338 6.270853 10.078620 22 6 0 0.686384 5.659953 10.934118 23 6 0 1.889790 5.153242 10.432619 24 6 0 2.181324 5.264809 9.070438 25 6 0 1.275679 5.875449 8.223246 26 6 0 0.192688 9.629686 2.811838 27 6 0 1.221278 9.171720 1.994924 28 6 0 1.317591 9.628085 0.693548 29 6 0 0.423876 10.533490 0.153347 30 6 0 -0.604493 11.000384 0.960181 31 6 0 -0.698075 10.542403 2.259031 32 1 0 4.029055 12.289334 4.960756 33 1 0 0.037755 12.824104 3.946491 34 1 0 0.992100 7.854221 5.328231 35 1 0 -2.085125 8.975011 4.125277 36 1 0 -2.727382 7.232146 8.981956 37 1 0 -1.127513 6.672718 10.482532 38 1 0 0.464536 5.578118 11.988068 39 1 0 3.110613 4.872219 8.684050 40 1 0 1.494857 5.956599 7.169196 41 1 0 1.937688 8.464900 2.381602 42 1 0 0.534337 10.864959 -0.868180 43 1 0 -1.329084 11.713577 0.596378 44 1 0 -0.907524 10.831492 5.209386 45 1 0 0.199137 9.920965 6.243256 46 1 0 -0.411973 6.452175 3.721611 47 1 0 -2.177933 6.518012 3.627577 48 1 0 -1.197622 7.387366 2.442082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849430 0.000000 3 F 8.626080 5.410560 0.000000 4 O 4.647122 4.215476 4.784506 0.000000 5 N 5.382619 3.402104 5.619247 3.012779 0.000000 6 N 6.201895 4.665764 5.724951 3.113890 1.348676 7 N 7.487744 4.499024 5.767123 4.818927 2.185701 8 N 2.551103 5.225457 7.390831 2.793794 4.523488 9 N 9.328390 12.568372 13.214930 9.002782 10.429997 10 C 7.364337 5.127030 5.782276 4.237928 2.077012 11 C 6.297117 3.288104 5.641208 4.141527 1.342585 12 C 3.966873 2.903841 5.893295 2.414971 1.442428 13 C 3.993470 2.856098 4.868940 1.405029 2.493535 14 C 2.844632 3.066383 5.789338 2.437341 3.822679 15 C 3.752954 3.991143 5.463769 2.909514 5.033116 16 C 1.731180 4.206364 7.104402 2.955997 4.301157 17 C 1.711879 6.243387 9.474363 4.990965 5.951728 18 C 2.538392 6.274979 8.760774 4.097617 5.467060 19 C 8.171610 11.458527 12.308480 7.974434 9.425834 20 C 3.975452 7.546932 9.488620 4.771187 6.242529 21 C 4.688218 8.631882 10.857724 6.108283 7.266839 22 C 6.059642 9.846520 11.669547 6.985032 8.200955 23 C 6.749052 10.107814 11.256825 6.767217 8.245997 24 C 6.283986 9.205602 9.944676 5.592325 7.362101 25 C 4.971893 7.896587 8.988683 4.459096 6.311283 26 C 5.204086 2.363748 3.615427 2.349601 2.869944 27 C 6.352220 3.613493 2.343365 2.640378 3.661728 28 C 7.503039 4.066538 1.344051 4.021512 4.603027 29 C 7.740859 3.611725 2.347415 4.930862 4.929673 30 C 6.833739 2.344130 3.602713 4.781159 4.368512 31 C 5.531130 1.355791 4.055043 3.669334 3.335026 32 H 8.283789 6.172462 6.164459 4.913731 3.115215 33 H 6.209124 2.657636 5.893527 4.682482 2.125890 34 H 4.138984 4.753353 5.717081 0.972583 3.451023 35 H 2.844841 2.359733 6.090076 3.348652 4.011420 36 H 2.442386 7.132677 10.547895 6.047997 6.851395 37 H 4.410495 8.649207 11.383156 6.625323 7.511897 38 H 6.753077 10.704941 12.722012 8.011793 9.059072 39 H 7.106785 9.642736 9.787915 5.758846 7.680026 40 H 4.915152 7.283391 7.967243 3.582013 5.776697 41 H 6.501319 4.497515 2.583740 2.248332 3.931154 42 H 8.764803 4.498139 2.587584 5.970552 5.889473 43 H 7.269776 2.557576 4.499266 5.745220 5.020739 44 H 3.696874 2.323768 6.411107 3.345478 2.051448 45 H 3.624952 3.890347 6.706617 2.569303 2.057695 46 H 4.223803 4.805375 5.409686 2.567281 5.213664 47 H 3.538319 4.576959 6.401363 3.903284 5.931510 48 H 4.648401 3.724871 4.678757 3.271751 5.180283 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850051 6.687973 0.000000 9 N 9.806786 12.012113 7.606831 0.000000 10 C 1.318929 1.355934 6.151928 10.862747 0.000000 11 C 2.201379 1.318641 5.760512 11.720511 2.082932 12 C 2.440272 3.587302 3.289139 9.910123 3.467998 13 C 3.198407 4.419647 2.953934 9.960769 4.224064 14 C 4.643612 5.818286 2.463280 10.008222 5.715124 15 C 5.691106 6.889039 3.133123 10.287481 6.726759 16 C 4.971692 6.463444 1.301527 8.865657 6.189028 17 C 6.463308 8.097435 2.300812 7.744389 7.715841 18 C 5.740653 7.617321 1.376348 6.843750 7.044939 19 C 8.882216 11.095522 6.465076 1.159408 9.992578 20 C 6.220242 8.288886 2.455741 5.377793 7.515573 21 C 7.228628 9.254354 3.729593 4.819511 8.481832 22 C 7.971441 10.079586 4.867790 3.501339 9.180564 23 C 7.830514 10.036543 5.070832 2.586426 9.011432 24 C 6.910824 9.155574 4.228671 3.501590 8.108435 25 C 6.047218 8.245309 2.849240 4.820647 7.316154 26 C 3.621619 4.165734 4.410019 11.310544 4.258805 27 C 4.001041 4.543251 5.167540 11.524650 4.470183 28 C 4.963431 4.962369 6.510223 12.849009 5.124882 29 C 5.550864 5.068459 7.178686 13.908865 5.573279 30 C 5.280533 4.723172 6.658414 13.740164 5.399202 31 C 4.366788 4.258911 5.336338 12.503167 4.762286 32 H 2.094521 2.144691 6.882820 10.891485 1.077437 33 H 3.224369 2.146985 6.088933 12.467880 3.140519 34 H 3.496997 5.416937 1.961618 8.143546 4.744207 35 H 5.063481 5.866848 3.314895 10.914437 6.006007 36 H 7.350877 8.954532 3.340548 7.705670 8.581830 37 H 7.624365 9.511585 4.075873 5.620151 8.857521 38 H 8.840975 10.899228 5.825716 3.483120 10.017937 39 H 7.088644 9.347298 4.861809 3.484107 8.220912 40 H 5.505050 7.690713 2.492028 5.632028 6.768316 41 H 3.954645 4.918606 4.919577 10.749663 4.542465 42 H 6.462238 5.754292 8.247162 14.916732 6.339085 43 H 6.035794 5.192025 7.413520 14.629941 6.057710 44 H 3.283722 3.899767 3.763638 10.633813 4.107066 45 H 2.618293 4.195339 2.695601 8.930916 3.814381 46 H 5.622650 7.074602 2.924688 9.532010 6.711082 47 H 6.652006 7.841444 3.442862 10.486317 7.718276 48 H 5.880049 6.795566 4.132847 11.228213 6.761223 11 12 13 14 15 11 C 0.000000 12 C 2.505608 0.000000 13 C 3.439176 1.547847 0.000000 14 C 4.696060 2.528906 1.560221 0.000000 15 C 5.866777 3.896900 2.549975 1.529058 0.000000 16 C 5.365717 2.892104 2.503825 1.499645 2.477762 17 C 7.054272 4.644525 4.772274 3.903892 4.682946 18 C 6.703039 4.263514 4.238447 3.656526 4.326042 19 C 10.730323 8.835984 8.881277 8.881466 9.192156 20 C 7.544380 5.242673 5.249883 4.912732 5.438221 21 C 8.531257 6.309922 6.508898 6.131040 6.725176 22 C 9.485352 7.381089 7.567886 7.321320 7.829454 23 C 9.563928 7.548632 7.585119 7.508345 7.869347 24 C 8.698309 6.686815 6.541503 6.558266 6.809059 25 C 7.652524 5.486647 5.287307 5.200098 5.508860 26 C 3.289528 2.527677 1.516853 2.516186 3.004278 27 C 4.022432 3.635816 2.525820 3.555064 3.568025 28 C 4.602966 4.770993 3.793498 4.696200 4.572141 29 C 4.614760 5.106147 4.334252 5.072556 5.081152 30 C 3.982062 4.384026 3.832055 4.406774 4.702419 31 C 3.266274 3.081946 2.546909 3.134034 3.707946 32 H 3.123128 4.454047 5.119048 6.635887 7.563704 33 H 1.077244 2.824391 3.702207 4.709058 5.898042 34 H 4.704343 2.636343 1.919524 2.479708 3.009587 35 H 4.634525 2.753617 2.157486 1.089612 2.153874 36 H 7.918926 5.584742 5.822024 4.936898 5.688616 37 H 8.707470 6.489384 6.815469 6.306806 7.009183 38 H 10.311656 8.253852 8.534840 8.253664 8.805342 39 H 9.001713 7.131081 6.870140 7.025391 7.144845 40 H 7.110047 4.979957 4.552535 4.566420 4.737549 41 H 4.530880 3.894654 2.722373 3.780400 3.654375 42 H 5.438143 6.153149 5.413603 6.115846 6.037409 43 H 4.437512 5.042199 4.676268 5.095360 5.453645 44 H 2.639329 1.086296 2.183238 2.663892 4.134568 45 H 3.272491 1.087351 2.157228 2.846419 4.213059 46 H 6.183519 4.174980 2.772045 2.157853 1.088361 47 H 6.752569 4.686187 3.498521 2.163478 1.088355 48 H 5.818327 4.236233 2.805392 2.165446 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715942 6.598200 5.684345 0.000000 20 C 3.586475 2.530809 1.466033 4.218385 0.000000 21 C 4.714138 3.015059 2.496367 3.708436 1.398893 22 C 5.964674 4.392388 3.763910 2.446757 2.417183 23 C 6.305757 5.195479 4.257334 1.427018 2.791369 24 C 5.521171 4.938341 3.753448 2.446556 2.417679 25 C 4.140535 3.761289 2.479085 3.709156 1.398278 26 C 3.835226 6.192023 5.722833 10.258401 6.734905 27 C 4.828151 7.187983 6.530399 10.534607 7.363243 28 C 6.071600 8.466960 7.874999 11.877502 8.739440 29 C 6.522905 8.911630 8.507901 12.899065 9.517996 30 C 5.829130 8.135029 7.910538 12.682439 9.047151 31 C 4.500065 6.781977 6.560211 11.426542 7.714732 32 H 7.059093 8.501108 7.732413 10.104218 8.038283 33 H 5.474205 7.182839 7.017723 11.440480 8.010841 34 H 2.470612 4.214464 3.203814 7.088413 3.803006 35 H 2.117624 4.259867 4.326761 9.774130 5.691202 36 H 3.478433 1.076107 2.207417 6.598729 2.934285 37 H 4.825379 2.718516 2.721964 4.570572 2.155799 38 H 6.851486 5.050288 4.634634 2.667511 3.396656 39 H 6.157528 5.876038 4.619404 2.667717 3.397221 40 H 3.756288 4.032609 2.677013 4.580307 2.144386 41 H 4.848022 7.102760 6.268863 9.801724 6.920732 42 H 7.580101 9.971391 9.579911 13.921394 10.586454 43 H 6.474546 8.684555 8.601583 13.555185 9.809007 44 H 3.044649 4.662595 4.599621 9.535467 5.744035 45 H 2.631698 3.929816 3.455145 7.854355 4.314482 46 H 2.745165 4.782448 4.140546 8.473194 5.014474 47 H 2.699100 4.526501 4.395811 9.382205 5.560873 48 H 3.427872 5.713617 5.375003 10.150612 6.475097 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421629 1.397490 0.000000 25 C 2.409155 2.782541 2.404172 1.382320 0.000000 26 C 8.015579 9.053946 8.999723 7.885233 6.674616 27 C 8.706769 9.619137 9.369620 8.139321 7.047011 28 C 10.083754 11.000625 10.733179 9.484540 8.413108 29 C 10.820448 11.834074 11.694418 10.505339 9.356612 30 C 10.279618 11.387098 11.407787 10.316680 9.085820 31 C 8.923619 10.050481 10.126581 9.085109 7.826112 32 H 8.965412 9.529071 9.243460 8.345511 7.704729 33 H 8.978260 10.028594 10.214793 9.380440 8.252690 34 H 5.149437 6.027789 5.844306 4.703555 3.518106 35 H 6.802451 8.064191 8.377853 7.511511 6.139677 36 H 2.909863 4.235153 5.267308 5.289011 4.294271 37 H 1.080595 2.125993 3.378670 3.863240 3.393426 38 H 2.140088 1.080150 2.152042 3.399719 3.862673 39 H 3.863039 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862157 3.383975 2.136476 1.079650 41 H 8.286594 9.087300 8.705645 7.418926 6.424042 42 H 11.895011 12.899979 12.734561 11.526074 10.397059 43 H 10.990450 12.148142 12.253603 11.212461 9.951766 44 H 6.707930 7.877684 8.206683 7.445581 6.197749 45 H 5.310385 6.355928 6.568124 5.796707 4.630929 46 H 6.362822 7.338546 7.212696 6.061764 4.842056 47 H 6.749253 7.894690 8.044723 7.085082 5.784505 48 H 7.780746 8.868376 8.852802 7.736771 6.467222 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425216 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390002 2.373276 2.711019 2.385951 1.380404 32 H 5.138997 5.138023 5.713435 6.260310 6.255858 33 H 3.393486 4.306884 4.736471 4.447915 3.557596 34 H 3.181755 3.591554 4.973210 5.854980 5.614919 35 H 2.709641 3.938198 4.876653 4.949765 4.038842 36 H 7.235009 8.256663 9.528905 9.938493 9.113460 37 H 8.326231 9.154306 10.513654 11.135728 10.472698 38 H 10.034555 10.646575 12.028969 12.830354 12.335238 39 H 8.101275 8.173109 9.470022 10.584963 10.536346 40 H 5.845834 6.097946 7.446157 8.444944 8.270364 41 H 2.141694 1.078126 2.141738 3.396441 3.861580 42 H 3.896814 3.396515 2.140641 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898800 4.197548 5.176110 5.236885 4.263343 45 H 3.443765 4.433336 5.668860 6.124761 5.451776 46 H 3.360041 3.611770 4.716668 5.485279 5.324356 47 H 3.995971 4.611113 5.522659 5.913015 5.448153 48 H 2.664147 3.038906 3.795325 4.214934 3.949903 31 32 33 34 35 31 C 0.000000 32 H 5.718115 0.000000 33 H 2.931745 4.152732 0.000000 34 H 4.416220 5.387798 5.245923 0.000000 35 H 2.804193 7.004710 4.399330 3.488922 0.000000 36 H 7.763608 9.348510 8.016975 5.250831 5.199750 37 H 9.098618 9.414169 9.050813 5.696975 6.828782 38 H 10.984077 10.350330 10.832978 7.057790 8.936617 39 H 9.377524 8.349854 9.752917 4.964067 8.038097 40 H 7.067409 7.169582 7.724739 2.691261 5.585026 41 H 3.358316 5.064795 5.006124 3.154313 4.414027 42 H 3.376734 6.943947 5.221676 6.904318 5.947108 43 H 2.129375 6.934620 3.784809 6.532454 4.530395 44 H 2.971874 5.153342 2.541448 3.533672 2.451236 45 H 4.131008 4.682120 3.705319 2.395306 3.255537 46 H 4.353270 7.438457 6.391738 2.553113 3.054027 47 H 4.500958 8.579757 6.691620 3.837550 2.508617 48 H 3.199580 7.595470 5.774731 3.652765 2.478189 36 37 38 39 40 36 H 0.000000 37 H 2.263685 0.000000 38 H 4.686241 2.449369 0.000000 39 H 6.303982 4.943485 4.291451 0.000000 40 H 4.768691 4.285772 4.942300 2.466036 0.000000 41 H 8.176015 8.844910 10.138435 7.348739 5.422982 42 H 10.993694 12.213734 13.901032 11.566989 9.466468 43 H 9.610223 11.098961 13.062601 11.485885 9.182559 44 H 5.522631 6.719365 8.685103 7.983211 5.777272 45 H 4.826462 5.502960 7.206498 6.318545 4.272289 46 H 5.800060 6.802256 8.358622 6.287343 3.970824 47 H 5.429664 6.936694 8.818382 7.499685 5.132995 48 H 6.718199 8.072451 9.857078 7.990558 5.625135 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657504 6.246351 4.715468 0.000000 45 H 4.478287 7.181644 6.118510 1.767101 0.000000 46 H 3.371586 6.436952 6.187934 4.651609 4.331820 47 H 4.720293 6.816464 6.074752 4.766778 4.906357 48 H 3.315857 5.104035 4.705317 4.427655 4.776922 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389122 0.0704133 0.0657427 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6405622491 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6007104072 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= 0.000010 -0.000025 0.000028 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1996. Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 1301 829. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1996. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2403 1380. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 A.U. after 5 cycles NFock= 5 Conv=0.28D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000089 0.000005664 0.000002226 2 9 0.000002850 0.000004334 0.000002022 3 9 -0.000002738 -0.000002378 -0.000001257 4 8 -0.000000952 -0.000001327 -0.000000499 5 7 0.000004545 -0.000001239 0.000000228 6 7 0.000004749 -0.000003781 -0.000000800 7 7 0.000007287 -0.000003195 -0.000000215 8 7 -0.000001441 0.000001238 0.000000319 9 7 -0.000003632 -0.000007455 -0.000003313 10 6 0.000006105 -0.000004564 -0.000001061 11 6 0.000006563 -0.000000868 0.000000140 12 6 0.000003093 0.000000496 0.000000593 13 6 0.000000185 0.000000914 0.000000325 14 6 -0.000001016 0.000003210 0.000001095 15 6 -0.000004065 0.000003398 0.000000848 16 6 -0.000000980 0.000003031 0.000001175 17 6 -0.000000251 0.000004087 0.000001551 18 6 -0.000001116 0.000001623 0.000000416 19 6 -0.000003336 -0.000005757 -0.000002781 20 6 -0.000001646 -0.000000222 -0.000000280 21 6 -0.000000849 -0.000000063 -0.000000100 22 6 -0.000001304 -0.000001882 -0.000000963 23 6 -0.000002633 -0.000004011 -0.000001785 24 6 -0.000003537 -0.000004197 -0.000002001 25 6 -0.000002809 -0.000002406 -0.000001254 26 6 0.000000206 0.000000814 0.000000318 27 6 -0.000001193 -0.000000900 -0.000000478 28 6 -0.000001398 -0.000000691 -0.000000506 29 6 -0.000000016 0.000001031 0.000000393 30 6 0.000001360 0.000002722 0.000001258 31 6 0.000001414 0.000002623 0.000001040 32 1 0.000006519 -0.000006657 -0.000001730 33 1 0.000006845 0.000000896 0.000001208 34 1 -0.000001369 -0.000001140 -0.000000711 35 1 -0.000000118 0.000004728 0.000001811 36 1 0.000000141 0.000004804 0.000001906 37 1 0.000000151 0.000001593 0.000000625 38 1 -0.000000795 -0.000001692 -0.000000756 39 1 -0.000004422 -0.000005833 -0.000002795 40 1 -0.000003510 -0.000002534 -0.000001393 41 1 -0.000002289 -0.000002210 -0.000001118 42 1 -0.000000162 0.000001054 0.000000401 43 1 0.000002403 0.000004148 0.000001904 44 1 0.000004045 0.000002347 0.000001438 45 1 0.000003182 -0.000000005 0.000000388 46 1 -0.000005016 0.000001759 0.000000059 47 1 -0.000004956 0.000005033 0.000001324 48 1 -0.000004183 0.000003456 0.000000788 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007455 RMS 0.000002783 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 0.000000054 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= 5.14D-11 DEPred=-3.22D-11 R=-1.59D+00 Trust test=-1.59D+00 RLast= 1.80D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00200 0.00223 0.00302 0.00355 0.00697 Eigenvalues --- 0.00894 0.01148 0.01374 0.01688 0.01759 Eigenvalues --- 0.01803 0.01888 0.01960 0.02112 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02241 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02292 Eigenvalues --- 0.02305 0.02312 0.02319 0.02333 0.02544 Eigenvalues --- 0.02595 0.02654 0.03188 0.03907 0.04726 Eigenvalues --- 0.04857 0.04977 0.05455 0.05464 0.05592 Eigenvalues --- 0.05698 0.05961 0.05994 0.06603 0.06957 Eigenvalues --- 0.07571 0.08448 0.08496 0.09618 0.12782 Eigenvalues --- 0.14772 0.15536 0.15896 0.15903 0.15994 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16026 Eigenvalues --- 0.16030 0.16084 0.16192 0.16528 0.17175 Eigenvalues --- 0.19165 0.19571 0.21251 0.22055 0.22265 Eigenvalues --- 0.22914 0.22958 0.23157 0.23653 0.24101 Eigenvalues --- 0.24321 0.24702 0.24955 0.25003 0.25057 Eigenvalues --- 0.25370 0.25679 0.25879 0.26633 0.26759 Eigenvalues --- 0.29467 0.30051 0.30490 0.31126 0.32447 Eigenvalues --- 0.33734 0.34735 0.34953 0.34984 0.35055 Eigenvalues --- 0.35123 0.35238 0.35442 0.35855 0.35950 Eigenvalues --- 0.35988 0.36009 0.36050 0.36070 0.36180 Eigenvalues --- 0.36421 0.36495 0.36763 0.37457 0.38954 Eigenvalues --- 0.39339 0.40583 0.41632 0.42441 0.42971 Eigenvalues --- 0.43270 0.43929 0.46122 0.46184 0.47020 Eigenvalues --- 0.47158 0.47401 0.47628 0.48042 0.48354 Eigenvalues --- 0.48842 0.49653 0.50780 0.52266 0.52934 Eigenvalues --- 0.53565 0.53722 0.54639 0.55807 0.60384 Eigenvalues --- 0.63700 0.68690 1.29299 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-6.85593905D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41657 0.58343 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003274 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 0.00000 -0.00000 0.00000 -0.00000 3.27146 R2 3.23498 0.00000 0.00000 -0.00000 0.00000 3.23498 R3 2.56207 0.00000 0.00000 -0.00000 0.00000 2.56207 R4 2.53989 -0.00000 -0.00000 0.00000 -0.00000 2.53989 R5 2.65512 0.00000 -0.00000 0.00000 0.00000 2.65512 R6 1.83791 -0.00000 0.00000 -0.00000 0.00000 1.83791 R7 2.54863 0.00000 0.00000 -0.00000 0.00000 2.54863 R8 2.53712 0.00000 0.00000 -0.00000 0.00000 2.53712 R9 2.72579 -0.00000 -0.00000 -0.00000 -0.00000 2.72579 R10 2.49241 0.00000 0.00000 -0.00000 -0.00000 2.49241 R11 2.56234 -0.00000 -0.00000 0.00000 -0.00000 2.56234 R12 2.49187 -0.00000 -0.00000 0.00000 -0.00000 2.49187 R13 2.45953 -0.00000 0.00000 -0.00000 0.00000 2.45953 R14 2.60092 -0.00000 -0.00000 0.00000 -0.00000 2.60092 R15 2.19096 0.00000 0.00000 -0.00000 -0.00000 2.19096 R16 2.03606 -0.00000 -0.00000 0.00000 -0.00000 2.03606 R17 2.03570 -0.00000 -0.00000 0.00000 -0.00000 2.03570 R18 2.92501 -0.00000 -0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 0.00000 -0.00000 -0.00000 -0.00000 2.05280 R20 2.05480 0.00000 0.00000 -0.00000 -0.00000 2.05480 R21 2.94839 0.00000 0.00000 -0.00000 0.00000 2.94839 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 -0.00000 0.00000 -0.00000 2.88950 R24 2.83392 0.00000 -0.00000 0.00000 -0.00000 2.83392 R25 2.05907 -0.00000 -0.00000 0.00000 -0.00000 2.05907 R26 2.05670 0.00000 0.00000 0.00000 0.00000 2.05670 R27 2.05669 -0.00000 -0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58397 -0.00000 -0.00000 0.00000 -0.00000 2.58397 R30 2.03355 0.00000 0.00000 -0.00000 0.00000 2.03355 R31 2.77040 -0.00000 -0.00000 0.00000 -0.00000 2.77040 R32 2.69667 -0.00000 -0.00000 0.00000 -0.00000 2.69667 R33 2.64353 -0.00000 -0.00000 0.00000 -0.00000 2.64352 R34 2.64236 0.00000 0.00000 0.00000 0.00000 2.64236 R35 2.60987 -0.00000 0.00000 -0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 -0.00000 0.00000 2.04203 R37 2.64321 -0.00000 -0.00000 0.00000 -0.00000 2.64321 R38 2.04119 -0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64087 -0.00000 0.00000 -0.00000 0.00000 2.64087 R40 2.61221 -0.00000 -0.00000 -0.00000 -0.00000 2.61221 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 0.00000 2.04024 R43 2.62874 0.00000 0.00000 0.00000 0.00000 2.62874 R44 2.62672 0.00000 0.00000 0.00000 0.00000 2.62672 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 -0.00000 -0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 -0.00000 -0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 -0.00000 0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 -0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 -0.00000 -0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 -0.00000 -0.00000 0.00000 -0.00000 1.56208 A2 1.85432 -0.00000 0.00000 -0.00000 0.00000 1.85433 A3 1.91575 -0.00000 -0.00000 0.00000 -0.00000 1.91575 A4 2.12737 0.00000 -0.00000 -0.00000 -0.00000 2.12737 A5 2.23743 0.00000 0.00000 0.00000 0.00000 2.23743 A6 1.78478 -0.00000 -0.00000 0.00000 -0.00000 1.78478 A7 1.78531 0.00000 0.00000 -0.00000 0.00000 1.78531 A8 1.95806 -0.00000 -0.00000 0.00000 -0.00000 1.95806 A9 2.01154 0.00000 0.00000 0.00000 0.00000 2.01154 A10 2.12122 -0.00000 -0.00000 0.00000 -0.00000 2.12122 A11 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13895 0.00000 -0.00000 0.00000 -0.00000 2.13895 A14 2.21680 -0.00000 0.00000 -0.00000 0.00000 2.21680 A15 1.97138 0.00000 0.00000 -0.00000 -0.00000 1.97138 A16 1.87805 -0.00000 0.00000 0.00000 0.00000 1.87805 A17 1.88557 -0.00000 -0.00000 -0.00000 -0.00000 1.88557 A18 1.93271 -0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.89600 -0.00000 -0.00000 -0.00000 -0.00000 1.89600 A20 1.89845 0.00000 0.00000 0.00000 0.00000 1.89845 A21 1.91363 0.00000 -0.00000 -0.00000 -0.00000 1.91363 A22 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A23 1.86737 -0.00000 0.00000 -0.00000 0.00000 1.86737 A24 1.90082 -0.00000 -0.00000 0.00000 -0.00000 1.90082 A25 1.93953 0.00000 0.00000 0.00000 0.00000 1.93953 A26 1.91474 0.00000 -0.00000 -0.00000 -0.00000 1.91474 A27 1.94185 0.00000 0.00000 0.00000 0.00000 1.94185 A28 1.91655 -0.00000 -0.00000 0.00000 -0.00000 1.91655 A29 1.87956 -0.00000 -0.00000 -0.00000 -0.00000 1.87956 A30 1.91611 -0.00000 0.00000 -0.00000 0.00000 1.91611 A31 1.91165 0.00000 0.00000 -0.00000 0.00000 1.91165 A32 1.89729 0.00000 0.00000 0.00000 0.00000 1.89729 A33 1.91840 -0.00000 0.00000 -0.00000 -0.00000 1.91840 A34 1.92619 -0.00000 -0.00000 -0.00000 -0.00000 1.92619 A35 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A36 1.89860 0.00000 -0.00000 -0.00000 -0.00000 1.89860 A37 1.89715 -0.00000 -0.00000 -0.00000 -0.00000 1.89715 A38 1.89412 -0.00000 0.00000 0.00000 0.00000 1.89412 A39 1.98586 0.00000 0.00000 -0.00000 0.00000 1.98586 A40 2.15091 0.00000 0.00000 0.00000 0.00000 2.15092 A41 2.14638 -0.00000 -0.00000 -0.00000 -0.00000 2.14637 A42 1.92942 -0.00000 -0.00000 0.00000 -0.00000 1.92942 A43 2.10526 0.00000 0.00000 -0.00000 0.00000 2.10526 A44 2.24839 -0.00000 -0.00000 0.00000 -0.00000 2.24839 A45 1.98930 0.00000 0.00000 -0.00000 0.00000 1.98930 A46 2.08563 -0.00000 -0.00000 -0.00000 -0.00000 2.08563 A47 2.20822 -0.00000 0.00000 0.00000 0.00000 2.20822 A48 2.11560 -0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.09200 0.00000 -0.00000 0.00000 -0.00000 2.09200 A50 2.07558 0.00000 0.00000 -0.00000 0.00000 2.07558 A51 2.10834 -0.00000 -0.00000 0.00000 -0.00000 2.10834 A52 2.09870 0.00000 -0.00000 0.00000 -0.00000 2.09869 A53 2.07607 0.00000 0.00000 -0.00000 0.00000 2.07607 A54 2.08995 0.00000 -0.00000 0.00000 -0.00000 2.08995 A55 2.09985 -0.00000 0.00000 -0.00000 0.00000 2.09985 A56 2.09336 0.00000 0.00000 -0.00000 0.00000 2.09336 A57 2.09376 -0.00000 -0.00000 0.00000 0.00000 2.09376 A58 2.09498 -0.00000 -0.00000 0.00000 -0.00000 2.09498 A59 2.09444 0.00000 0.00000 -0.00000 0.00000 2.09444 A60 2.08976 0.00000 -0.00000 0.00000 -0.00000 2.08976 A61 2.09333 0.00000 -0.00000 -0.00000 -0.00000 2.09333 A62 2.10009 -0.00000 0.00000 -0.00000 0.00000 2.10009 A63 2.10828 -0.00000 -0.00000 0.00000 -0.00000 2.10828 A64 2.08217 0.00000 -0.00000 0.00000 -0.00000 2.08217 A65 2.09271 0.00000 0.00000 -0.00000 0.00000 2.09272 A66 2.10367 0.00000 -0.00000 -0.00000 -0.00000 2.10367 A67 2.13468 0.00000 0.00000 0.00000 0.00000 2.13468 A68 2.04482 -0.00000 -0.00000 -0.00000 -0.00000 2.04482 A69 2.08939 -0.00000 0.00000 -0.00000 -0.00000 2.08939 A70 2.09042 -0.00000 -0.00000 -0.00000 -0.00000 2.09042 A71 2.10338 0.00000 0.00000 0.00000 0.00000 2.10338 A72 2.06839 0.00000 0.00000 -0.00000 0.00000 2.06839 A73 2.07459 -0.00000 -0.00000 -0.00000 -0.00000 2.07459 A74 2.14020 0.00000 0.00000 0.00000 0.00000 2.14020 A75 2.06263 0.00000 -0.00000 -0.00000 -0.00000 2.06263 A76 2.09992 -0.00000 -0.00000 -0.00000 -0.00000 2.09992 A77 2.12063 0.00000 0.00000 0.00000 0.00000 2.12063 A78 2.07782 0.00000 0.00000 -0.00000 -0.00000 2.07782 A79 2.12174 0.00000 0.00000 0.00000 0.00000 2.12174 A80 2.08362 -0.00000 -0.00000 -0.00000 -0.00000 2.08362 A81 2.07383 0.00000 0.00000 -0.00000 0.00000 2.07383 A82 2.05767 -0.00000 -0.00000 -0.00000 -0.00000 2.05767 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 A85 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D1 0.00054 0.00000 0.00000 -0.00000 0.00000 0.00054 D2 3.13291 0.00000 0.00001 -0.00000 0.00001 3.13291 D3 0.00533 -0.00000 -0.00000 -0.00000 -0.00000 0.00533 D4 -3.12095 -0.00000 0.00000 -0.00000 0.00000 -3.12095 D5 1.24343 -0.00000 0.00001 0.00000 0.00001 1.24344 D6 -0.85141 0.00000 0.00001 0.00000 0.00001 -0.85140 D7 -2.93465 0.00000 0.00001 0.00000 0.00001 -2.93464 D8 0.00645 0.00000 0.00000 0.00000 0.00000 0.00645 D9 3.07608 0.00000 0.00000 -0.00000 0.00000 3.07608 D10 -0.00818 -0.00000 -0.00000 -0.00000 -0.00000 -0.00818 D11 -3.13728 -0.00000 0.00000 0.00000 0.00000 -3.13728 D12 -3.07202 -0.00000 -0.00000 0.00000 -0.00000 -3.07202 D13 0.08207 0.00000 0.00000 0.00000 0.00000 0.08207 D14 -1.34767 -0.00000 -0.00002 -0.00001 -0.00002 -1.34769 D15 2.79693 -0.00000 -0.00002 -0.00001 -0.00003 2.79691 D16 0.74994 -0.00000 -0.00002 -0.00001 -0.00003 0.74992 D17 1.70772 -0.00000 -0.00002 -0.00001 -0.00003 1.70770 D18 -0.43086 -0.00000 -0.00002 -0.00001 -0.00003 -0.43089 D19 -2.47785 -0.00000 -0.00002 -0.00001 -0.00003 -2.47788 D20 -0.00287 -0.00000 -0.00000 -0.00000 -0.00000 -0.00287 D21 3.13049 -0.00000 -0.00000 -0.00000 -0.00000 3.13049 D22 -0.00180 0.00000 0.00000 0.00000 0.00000 -0.00180 D23 -3.13501 0.00000 0.00000 -0.00000 0.00000 -3.13501 D24 0.00589 0.00000 0.00000 0.00000 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0.00000 3.09657 D61 -1.09252 -0.00000 0.00000 -0.00000 0.00000 -1.09252 D62 1.00264 0.00000 0.00000 -0.00000 0.00000 1.00264 D63 2.29998 -0.00000 -0.00003 0.00000 -0.00003 2.29994 D64 -0.85168 -0.00000 -0.00002 0.00000 -0.00002 -0.85170 D65 -1.84297 -0.00000 -0.00003 0.00000 -0.00003 -1.84301 D66 1.28856 -0.00000 -0.00002 0.00000 -0.00002 1.28854 D67 0.24782 -0.00000 -0.00003 0.00000 -0.00003 0.24779 D68 -2.90383 -0.00000 -0.00002 0.00000 -0.00002 -2.90385 D69 -0.01003 0.00000 0.00000 0.00000 0.00000 -0.01003 D70 3.13960 0.00000 0.00000 -0.00000 0.00000 3.13960 D71 3.11465 0.00000 -0.00000 0.00000 -0.00000 3.11465 D72 -0.01890 -0.00000 -0.00000 0.00000 -0.00000 -0.01890 D73 2.95010 -0.00000 -0.00002 0.00001 -0.00002 2.95008 D74 -0.19033 -0.00000 -0.00003 0.00001 -0.00002 -0.19035 D75 -0.19993 -0.00000 -0.00003 0.00001 -0.00002 -0.19995 D76 2.94283 -0.00000 -0.00003 0.00001 -0.00002 2.94281 D77 3.13782 -0.00000 -0.00000 0.00000 -0.00000 3.13782 D78 -0.01749 -0.00000 -0.00000 0.00000 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-3.14052 D97 0.00095 -0.00000 -0.00000 0.00000 -0.00000 0.00095 D98 -3.13370 0.00000 0.00000 0.00000 0.00000 -3.13370 D99 3.14001 -0.00000 -0.00000 0.00000 -0.00000 3.14001 D100 0.00536 0.00000 -0.00000 0.00000 -0.00000 0.00536 D101 3.13376 0.00000 -0.00000 -0.00000 -0.00000 3.13376 D102 -0.00917 -0.00000 -0.00000 -0.00000 -0.00000 -0.00917 D103 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D104 3.13876 -0.00000 -0.00000 0.00000 0.00000 3.13876 D105 0.02865 0.00000 0.00000 0.00000 0.00000 0.02865 D106 -3.13394 -0.00000 0.00000 0.00000 0.00000 -3.13394 D107 -3.11940 0.00000 0.00000 0.00000 0.00000 -3.11940 D108 0.00120 -0.00000 -0.00000 -0.00000 -0.00000 0.00120 D109 3.14133 -0.00000 -0.00000 0.00000 0.00000 3.14133 D110 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D111 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D112 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D113 -3.13827 0.00000 -0.00000 -0.00000 -0.00000 -3.13827 D114 -0.00100 0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D115 0.00435 -0.00000 -0.00000 -0.00000 -0.00000 0.00435 D116 -3.14157 -0.00000 -0.00000 -0.00000 -0.00000 -3.14157 D117 -0.00453 0.00000 0.00000 -0.00000 0.00000 -0.00453 D118 3.13423 -0.00000 0.00000 -0.00000 0.00000 3.13423 D119 3.14144 0.00000 0.00000 -0.00000 0.00000 3.14144 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12265 -0.00000 -0.00000 -0.00000 -0.00000 3.12265 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 -0.00000 -0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 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=-3.570063D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902574 8.103132 6.706887 2 9 0 -1.698128 11.030783 3.033328 3 9 0 2.321036 9.169911 -0.074345 4 8 0 1.177341 8.315332 4.492180 5 7 0 1.079685 11.286608 4.980816 6 7 0 2.365408 11.070294 5.325854 7 7 0 2.158776 13.024909 4.211947 8 7 0 -0.480472 7.326294 6.511772 9 7 0 3.576961 4.014987 12.028685 10 6 0 2.968361 12.140005 4.844460 11 6 0 0.977444 12.448234 4.315453 12 6 0 0.046923 10.313776 5.240815 13 6 0 0.063491 9.133605 4.239441 14 6 0 -1.258094 8.319207 4.395840 15 6 0 -1.262417 7.089524 3.487061 16 6 0 -1.427850 7.895334 5.824283 17 6 0 -2.170523 7.374844 8.072254 18 6 0 -0.877189 7.027849 7.795469 19 6 0 2.820683 4.525151 11.313142 20 6 0 0.069110 6.385340 8.712505 21 6 0 -0.209312 6.270886 10.078625 22 6 0 0.686407 5.659975 10.934117 23 6 0 1.889789 5.153221 10.432606 24 6 0 2.181302 5.264755 9.070417 25 6 0 1.275660 5.875406 8.223231 26 6 0 0.192687 9.629688 2.811837 27 6 0 1.221286 9.171727 1.994931 28 6 0 1.317600 9.628084 0.693552 29 6 0 0.423879 10.533477 0.153341 30 6 0 -0.604499 11.000367 0.960167 31 6 0 -0.698082 10.542393 2.259020 32 1 0 4.029030 12.289368 4.960831 33 1 0 0.037758 12.824089 3.946433 34 1 0 0.992100 7.854237 5.328239 35 1 0 -2.085126 8.974999 4.125269 36 1 0 -2.727362 7.232191 8.981973 37 1 0 -1.127468 6.672787 10.482545 38 1 0 0.464576 5.578166 11.988073 39 1 0 3.110573 4.872131 8.684020 40 1 0 1.494821 5.956532 7.169176 41 1 0 1.937700 8.464916 2.381617 42 1 0 0.534341 10.864940 -0.868188 43 1 0 -1.329095 11.713550 0.596356 44 1 0 -0.907545 10.831502 5.209370 45 1 0 0.199108 9.920982 6.243255 46 1 0 -0.411949 6.452176 3.721626 47 1 0 -2.177909 6.517997 3.627581 48 1 0 -1.197598 7.387352 2.442088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849419 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647113 4.215477 4.784506 0.000000 5 N 5.382586 3.402118 5.619254 3.012771 0.000000 6 N 6.201850 4.665787 5.724996 3.113894 1.348676 7 N 7.487715 4.499044 5.767117 4.818907 2.185701 8 N 2.551103 5.225466 7.390826 2.793795 4.523495 9 N 9.328389 12.568389 13.214914 9.002780 10.430020 10 C 7.364296 5.127056 5.782312 4.237922 2.077012 11 C 6.297095 3.288115 5.641185 4.141506 1.342585 12 C 3.966844 2.903843 5.893297 2.414970 1.442428 13 C 3.993458 2.856098 4.868940 1.405029 2.493534 14 C 2.844634 3.066384 5.789337 2.437343 3.822680 15 C 3.752972 3.991144 5.463768 2.909516 5.033117 16 C 1.731180 4.206366 7.104401 2.955996 4.301152 17 C 1.711879 6.243383 9.474358 4.990956 5.951701 18 C 2.538391 6.274983 8.760768 4.097612 5.467052 19 C 8.171609 11.458543 12.308465 7.974432 9.425854 20 C 3.975452 7.546941 9.488611 4.771183 6.242531 21 C 4.688219 8.631882 10.857707 6.108267 7.266817 22 C 6.059643 9.846525 11.669529 6.985019 8.200942 23 C 6.749052 10.107829 11.256812 6.767214 8.246012 24 C 6.283985 9.205624 9.944670 5.592336 7.362141 25 C 4.971891 7.896608 8.988679 4.459108 6.311320 26 C 5.204078 2.363748 3.615427 2.349602 2.869951 27 C 6.352216 3.613493 2.343365 2.640378 3.661733 28 C 7.503036 4.066538 1.344051 4.021512 4.603036 29 C 7.740855 3.611725 2.347415 4.930862 4.929687 30 C 6.833734 2.344130 3.602713 4.781159 4.368527 31 C 5.531122 1.355791 4.055043 3.669335 3.335040 32 H 8.283744 6.172491 6.164516 4.913729 3.115215 33 H 6.209114 2.657632 5.893473 4.682454 2.125890 34 H 4.138974 4.753355 5.717079 0.972583 3.451021 35 H 2.844842 2.359735 6.090076 3.348652 4.011424 36 H 2.442387 7.132671 10.547890 6.047986 6.851362 37 H 4.410497 8.649198 11.383135 6.625298 7.511851 38 H 6.753079 10.704942 12.721989 8.011774 9.059046 39 H 7.106783 9.642765 9.787914 5.758867 7.680088 40 H 4.915148 7.283418 7.967248 3.582044 5.776761 41 H 6.501315 4.497515 2.583741 2.248332 3.931154 42 H 8.764801 4.498138 2.587584 5.970553 5.889487 43 H 7.269770 2.557575 4.499266 5.745220 5.020756 44 H 3.696850 2.323767 6.411105 3.345478 2.051449 45 H 3.624909 3.890347 6.706621 2.569303 2.057693 46 H 4.223819 4.805377 5.409686 2.567284 5.213662 47 H 3.538349 4.576959 6.401361 3.903286 5.931510 48 H 4.648419 3.724873 4.678754 3.271752 5.180286 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850049 6.687978 0.000000 9 N 9.806792 12.012133 7.606829 0.000000 10 C 1.318929 1.355934 6.151926 10.862753 0.000000 11 C 2.201379 1.318640 5.760521 11.720541 2.082932 12 C 2.440272 3.587302 3.289153 9.910151 3.467998 13 C 3.198419 4.419641 2.953939 9.960775 4.224069 14 C 4.643617 5.818286 2.463278 10.008217 5.715127 15 C 5.691117 6.889036 3.133109 10.287454 6.726765 16 C 4.971681 6.463440 1.301527 8.865655 6.189019 17 C 6.463261 8.097410 2.300812 7.744389 7.715799 18 C 5.740627 7.617312 1.376348 6.843750 7.044916 19 C 8.882217 11.095538 6.465074 1.159408 9.992579 20 C 6.220224 8.288884 2.455740 5.377792 7.515557 21 C 7.228577 9.254327 3.729591 4.819511 8.481783 22 C 7.971400 10.079568 4.867788 3.501339 9.180524 23 C 7.830510 10.036555 5.070831 2.586426 9.011429 24 C 6.910857 9.155613 4.228671 3.501590 8.108467 25 C 6.047248 8.245343 2.849240 4.820646 7.316182 26 C 3.621650 4.165734 4.410021 11.310547 4.258828 27 C 4.001079 4.543244 5.167539 11.524643 4.470209 28 C 4.963476 4.962369 6.510221 12.849000 5.124919 29 C 5.550911 5.068470 7.178685 13.908862 5.573323 30 C 5.280574 4.723191 6.658417 13.740169 5.399244 31 C 4.366821 4.258926 5.336342 12.503175 4.762318 32 H 2.094521 2.144691 6.882815 10.891479 1.077437 33 H 3.224369 2.146985 6.088947 12.467920 3.140519 34 H 3.497000 5.416926 1.961617 8.143546 4.744202 35 H 5.063489 5.866855 3.314896 10.914437 6.006016 36 H 7.350820 8.954500 3.340548 7.705670 8.581778 37 H 7.624285 9.511533 4.075870 5.620152 8.857443 38 H 8.840916 10.899194 5.825714 3.483120 10.017878 39 H 7.088708 9.347361 4.861809 3.484106 8.220976 40 H 5.505118 7.690773 2.492029 5.632028 6.768379 41 H 3.954676 4.918589 4.919573 10.749650 4.542481 42 H 6.462286 5.754306 8.247161 14.916727 6.339132 43 H 6.035834 5.192052 7.413523 14.629950 6.057754 44 H 3.283720 3.899771 3.763658 10.633848 4.107066 45 H 2.618282 4.195339 2.695615 8.930950 3.814374 46 H 5.622658 7.074593 2.924669 9.531974 6.711084 47 H 6.652013 7.841443 3.442846 10.486284 7.718281 48 H 5.880067 6.795565 4.132835 11.228184 6.761237 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439165 1.547847 0.000000 14 C 4.696057 2.528905 1.560222 0.000000 15 C 5.866769 3.896899 2.549975 1.529058 0.000000 16 C 5.365715 2.892102 2.503824 1.499645 2.477762 17 C 7.054257 4.644506 4.772266 3.903892 4.682955 18 C 6.703040 4.263514 4.238446 3.656525 4.326036 19 C 10.730350 8.836010 8.881283 8.881461 9.192130 20 C 7.544390 5.242683 5.249885 4.912729 5.438208 21 C 8.531246 6.309914 6.508889 6.131036 6.725170 22 C 9.485350 7.381090 7.567880 7.321316 7.829443 23 C 9.563950 7.548654 7.585124 7.508341 7.869325 24 C 8.698352 6.686856 6.541518 6.558262 6.809028 25 C 7.652563 5.486686 5.287323 5.200095 5.508831 26 C 3.289514 2.527678 1.516853 2.516186 3.004278 27 C 4.022410 3.635818 2.525820 3.555064 3.568024 28 C 4.602946 4.770995 3.793498 4.696199 4.572139 29 C 4.614749 5.106150 4.334252 5.072556 5.081151 30 C 3.982061 4.384029 3.832056 4.406774 4.702418 31 C 3.266272 3.081948 2.546910 3.134034 3.707946 32 H 3.123128 4.454047 5.119057 6.635893 7.563715 33 H 1.077244 2.824390 3.702187 4.709051 5.898026 34 H 4.704333 2.636348 1.919525 2.479705 3.009579 35 H 4.634529 2.753616 2.157486 1.089612 2.153875 36 H 7.918907 5.584719 5.822014 4.936899 5.688627 37 H 8.707438 6.489355 6.815450 6.306802 7.009186 38 H 10.311642 8.253843 8.534829 8.253660 8.805334 39 H 9.001775 7.131137 6.870164 7.025388 7.144807 40 H 7.110105 4.980015 4.552564 4.566417 4.737510 41 H 4.530853 3.894655 2.722372 3.780400 3.654375 42 H 5.438134 6.153152 5.413603 6.115846 6.037408 43 H 4.437518 5.042202 4.676269 5.095359 5.453645 44 H 2.639336 1.086296 2.183238 2.663896 4.134571 45 H 3.272496 1.087351 2.157227 2.846413 4.213053 46 H 6.183507 4.174980 2.772045 2.157853 1.088361 47 H 6.752564 4.686186 3.498521 2.163478 1.088354 48 H 5.818318 4.236233 2.805392 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715940 6.598200 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714137 3.015061 2.496367 3.708436 1.398893 22 C 5.964672 4.392389 3.763910 2.446757 2.417182 23 C 6.305755 5.195479 4.257333 1.427018 2.791368 24 C 5.521170 4.938339 3.753447 2.446555 2.417678 25 C 4.140534 3.761287 2.479085 3.709156 1.398279 26 C 3.835225 6.192017 5.722831 10.258403 6.734905 27 C 4.828150 7.187977 6.530395 10.534600 7.363237 28 C 6.071599 8.466956 7.874995 11.877494 8.739434 29 C 6.522905 8.911626 8.507899 12.899062 9.517993 30 C 5.829130 8.135025 7.910538 12.682444 9.047152 31 C 4.500065 6.781972 6.560211 11.426550 7.714736 32 H 7.059081 8.501057 7.732383 10.104208 8.038257 33 H 5.474208 7.182839 7.017735 11.440517 8.010862 34 H 2.470608 4.214454 3.203808 7.088413 3.803002 35 H 2.117625 4.259869 4.326762 9.774130 5.691203 36 H 3.478433 1.076107 2.207416 6.598728 2.934284 37 H 4.825377 2.718520 2.721964 4.570572 2.155799 38 H 6.851485 5.050290 4.634634 2.667511 3.396655 39 H 6.157527 5.876036 4.619403 2.667716 3.397221 40 H 3.756287 4.032605 2.677012 4.580308 2.144386 41 H 4.848020 7.102754 6.268856 9.801711 6.920723 42 H 7.580100 9.971388 9.579908 13.921389 10.586450 43 H 6.474546 8.684552 8.601584 13.555192 9.809010 44 H 3.044654 4.662586 4.599631 9.535501 5.744055 45 H 2.631688 3.929785 3.455142 7.854387 4.314494 46 H 2.745164 4.782454 4.140537 8.473160 5.014454 47 H 2.699100 4.526517 4.395806 9.382175 5.560858 48 H 3.427872 5.713626 5.374998 10.150585 6.475084 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421629 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015569 9.053939 8.999724 7.885243 6.674627 27 C 8.706756 9.619124 9.369613 8.139323 7.047014 28 C 10.083740 11.000612 10.733171 9.484540 8.413109 29 C 10.820438 11.834065 11.694415 10.505343 9.356617 30 C 10.279612 11.387094 11.407791 10.316690 9.085830 31 C 8.923614 10.050479 10.126587 9.085123 7.826125 32 H 8.965349 9.529015 9.243445 8.345537 7.704752 33 H 8.978267 10.028609 10.214826 9.380487 8.252732 34 H 5.149423 6.027778 5.844305 4.703565 3.518118 35 H 6.802451 8.064191 8.377854 7.511512 6.139678 36 H 2.909867 4.235156 5.267308 5.289009 4.294268 37 H 1.080595 2.125993 3.378670 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399719 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286577 9.087282 8.705633 7.418924 6.424042 42 H 11.895001 12.899969 12.734556 11.526076 10.397062 43 H 10.990447 12.148141 12.253610 11.212474 9.951779 44 H 6.707934 7.877696 8.206713 7.445626 6.197792 45 H 5.310373 6.355928 6.568151 5.796757 4.630977 46 H 6.362810 7.338528 7.212665 6.061723 4.842017 47 H 6.749252 7.894680 8.044697 7.085041 5.784467 48 H 7.780739 8.868364 8.852779 7.736740 6.467195 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390003 2.373276 2.711019 2.385951 1.380404 32 H 5.139027 5.138062 5.713489 6.260370 6.255912 33 H 3.393451 4.306837 4.736420 4.447869 3.557561 34 H 3.181755 3.591552 4.973208 5.854979 5.614919 35 H 2.709641 3.938198 4.876653 4.949765 4.038842 36 H 7.235002 8.256656 9.528900 9.938489 9.113455 37 H 8.326214 9.154286 10.513635 11.135712 10.472685 38 H 10.034543 10.646557 12.028952 12.830341 12.335230 39 H 8.101293 8.173118 9.470027 10.584973 10.536363 40 H 5.845856 6.097959 7.446167 8.444956 8.270381 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898798 4.197546 5.176108 5.236883 4.263341 45 H 3.443766 4.433339 5.668864 6.124764 5.451778 46 H 3.360043 3.611771 4.716669 5.485280 5.324357 47 H 3.995971 4.611112 5.522658 5.913013 5.448152 48 H 2.664147 3.038905 3.795323 4.214932 3.949903 31 32 33 34 35 31 C 0.000000 32 H 5.718155 0.000000 33 H 2.931716 4.152732 0.000000 34 H 4.416220 5.387794 5.245911 0.000000 35 H 2.804194 7.004720 4.399331 3.488920 0.000000 36 H 7.763602 9.348446 8.016974 5.250820 5.199752 37 H 9.098604 9.414074 9.050803 5.696953 6.828781 38 H 10.984070 10.350251 10.832984 7.057774 8.936617 39 H 9.377546 8.349917 9.752977 4.964087 8.038098 40 H 7.067431 7.169645 7.724794 2.691294 5.585027 41 H 3.358316 5.064824 5.006078 3.154310 4.414027 42 H 3.376734 6.944013 5.221631 6.904316 5.947109 43 H 2.129375 6.934675 3.784785 6.532454 4.530395 44 H 2.971872 5.153341 2.541459 3.533679 2.451239 45 H 4.131009 4.682111 3.705328 2.395313 3.255530 46 H 4.353271 7.438464 6.391717 2.553103 3.054028 47 H 4.500957 8.579765 6.691609 3.837542 2.508617 48 H 3.199580 7.595490 5.774709 3.652756 2.478191 36 37 38 39 40 36 H 0.000000 37 H 2.263694 0.000000 38 H 4.686246 2.449369 0.000000 39 H 6.303978 4.943485 4.291451 0.000000 40 H 4.768686 4.285772 4.942301 2.466036 0.000000 41 H 8.176008 8.844887 10.138413 7.348743 5.422993 42 H 10.993691 12.213718 13.901018 11.566997 9.466478 43 H 9.610219 11.098950 13.062596 11.485904 9.182577 44 H 5.522617 6.719349 8.685106 7.983268 5.777329 45 H 4.826427 5.502923 7.206487 6.318612 4.272361 46 H 5.800069 6.802254 8.358608 6.287293 3.970772 47 H 5.429685 6.936708 8.818380 7.499633 5.132941 48 H 6.718210 8.072452 9.857069 7.990519 5.625098 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657503 6.246348 4.715465 0.000000 45 H 4.478290 7.181648 6.118511 1.767101 0.000000 46 H 3.371587 6.436952 6.187935 4.651612 4.331815 47 H 4.720292 6.816462 6.074750 4.766781 4.906350 48 H 3.315855 5.104033 4.705317 4.427657 4.776918 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389121 0.0704132 0.0657428 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6404502608 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6005984219 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= -0.000013 0.000014 -0.000015 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1665. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 2683 2666. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1665. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 1363 31. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 -0.000000041 0.000005692 0.000002190 2 9 0.000002846 0.000004290 0.000002028 3 9 -0.000002759 -0.000002379 -0.000001226 4 8 -0.000001036 -0.000001327 -0.000000659 5 7 0.000004409 -0.000001210 0.000000046 6 7 0.000005036 -0.000003880 -0.000000741 7 7 0.000007181 -0.000003436 -0.000000058 8 7 -0.000001452 0.000001189 0.000000584 9 7 -0.000003635 -0.000007412 -0.000003306 10 6 0.000006066 -0.000004383 -0.000001252 11 6 0.000006734 -0.000000423 0.000000249 12 6 0.000003003 0.000000391 0.000000619 13 6 0.000000311 0.000000657 0.000000363 14 6 -0.000001124 0.000003179 0.000001016 15 6 -0.000004018 0.000003385 0.000000810 16 6 -0.000000831 0.000003117 0.000001149 17 6 -0.000000146 0.000003950 0.000001511 18 6 -0.000000965 0.000001698 0.000000348 19 6 -0.000003063 -0.000005982 -0.000002524 20 6 -0.000001672 -0.000000231 -0.000000287 21 6 -0.000000888 -0.000000014 -0.000000307 22 6 -0.000001549 -0.000001820 -0.000000836 23 6 -0.000002679 -0.000003961 -0.000001883 24 6 -0.000003405 -0.000004164 -0.000002222 25 6 -0.000003045 -0.000002277 -0.000001243 26 6 0.000000141 0.000000883 0.000000381 27 6 -0.000001175 -0.000000884 -0.000000559 28 6 -0.000001319 -0.000000726 -0.000000480 29 6 -0.000000081 0.000001038 0.000000432 30 6 0.000001408 0.000002730 0.000001181 31 6 0.000001392 0.000002699 0.000001105 32 1 0.000006486 -0.000006718 -0.000001748 33 1 0.000006813 0.000000826 0.000001231 34 1 -0.000001355 -0.000001173 -0.000000601 35 1 -0.000000137 0.000004769 0.000001797 36 1 0.000000109 0.000004814 0.000001858 37 1 0.000000172 0.000001522 0.000000622 38 1 -0.000000786 -0.000001738 -0.000000715 39 1 -0.000004377 -0.000005822 -0.000002768 40 1 -0.000003485 -0.000002516 -0.000001354 41 1 -0.000002282 -0.000002253 -0.000001127 42 1 -0.000000170 0.000001060 0.000000400 43 1 0.000002427 0.000004142 0.000001909 44 1 0.000004006 0.000002374 0.000001385 45 1 0.000003134 0.000000049 0.000000483 46 1 -0.000005013 0.000001757 0.000000067 47 1 -0.000004975 0.000005023 0.000001325 48 1 -0.000004209 0.000003497 0.000000810 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007412 RMS 0.000002783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000380 RMS 0.000000063 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= 1.86D-11 DEPred=-3.57D-11 R=-5.22D-01 Trust test=-5.22D-01 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00131 0.00235 0.00323 0.00376 0.00702 Eigenvalues --- 0.00894 0.01157 0.01380 0.01689 0.01765 Eigenvalues --- 0.01807 0.01892 0.01962 0.02112 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02245 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02293 Eigenvalues --- 0.02305 0.02313 0.02319 0.02334 0.02562 Eigenvalues --- 0.02600 0.02661 0.03188 0.03919 0.04723 Eigenvalues --- 0.04870 0.04985 0.05458 0.05466 0.05598 Eigenvalues --- 0.05698 0.05984 0.06029 0.06625 0.07015 Eigenvalues --- 0.07593 0.08456 0.08476 0.09633 0.12792 Eigenvalues --- 0.14842 0.15586 0.15899 0.15907 0.15995 Eigenvalues --- 0.16001 0.16002 0.16004 0.16008 0.16025 Eigenvalues --- 0.16033 0.16085 0.16193 0.16555 0.17169 Eigenvalues --- 0.19166 0.19603 0.21279 0.22055 0.22270 Eigenvalues --- 0.22928 0.22953 0.23166 0.23655 0.24100 Eigenvalues --- 0.24348 0.24684 0.24952 0.25003 0.25065 Eigenvalues --- 0.25370 0.25674 0.25876 0.26649 0.26793 Eigenvalues --- 0.29520 0.30050 0.30540 0.31142 0.32569 Eigenvalues --- 0.33739 0.34737 0.34956 0.34996 0.35056 Eigenvalues --- 0.35116 0.35225 0.35443 0.35856 0.35951 Eigenvalues --- 0.35989 0.36010 0.36057 0.36071 0.36182 Eigenvalues --- 0.36420 0.36496 0.36765 0.37505 0.38964 Eigenvalues --- 0.39371 0.40669 0.41658 0.42474 0.42973 Eigenvalues --- 0.43300 0.43997 0.46139 0.46198 0.47133 Eigenvalues --- 0.47160 0.47376 0.47625 0.48064 0.48343 Eigenvalues --- 0.48842 0.49705 0.50811 0.52290 0.53099 Eigenvalues --- 0.53704 0.53741 0.54637 0.55836 0.60392 Eigenvalues --- 0.63700 0.68680 1.29309 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-3.93308540D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.62009 0.37991 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001204 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 0.00000 0.00000 0.00000 0.00000 3.27146 R2 3.23498 -0.00000 -0.00000 0.00000 -0.00000 3.23498 R3 2.56207 0.00000 -0.00000 0.00000 0.00000 2.56207 R4 2.53989 -0.00000 0.00000 0.00000 0.00000 2.53989 R5 2.65512 -0.00000 -0.00000 0.00000 0.00000 2.65512 R6 1.83791 0.00000 -0.00000 -0.00000 -0.00000 1.83791 R7 2.54863 0.00000 -0.00000 0.00000 0.00000 2.54863 R8 2.53712 0.00000 -0.00000 0.00000 0.00000 2.53712 R9 2.72579 0.00000 0.00000 0.00000 0.00000 2.72579 R10 2.49241 0.00000 0.00000 0.00000 0.00000 2.49241 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49187 -0.00000 0.00000 -0.00000 -0.00000 2.49187 R13 2.45953 0.00000 -0.00000 -0.00000 -0.00000 2.45953 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19096 -0.00000 0.00000 -0.00000 -0.00000 2.19096 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92501 -0.00000 0.00000 -0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05480 0.00000 0.00000 0.00000 0.00000 2.05480 R21 2.94839 -0.00000 -0.00000 0.00000 -0.00000 2.94839 R22 2.86644 0.00000 -0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05907 0.00000 0.00000 0.00000 0.00000 2.05907 R26 2.05670 0.00000 -0.00000 0.00000 -0.00000 2.05670 R27 2.05669 0.00000 0.00000 -0.00000 0.00000 2.05669 R28 2.05700 0.00000 -0.00000 0.00000 0.00000 2.05700 R29 2.58397 -0.00000 0.00000 -0.00000 -0.00000 2.58397 R30 2.03355 -0.00000 -0.00000 0.00000 -0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69667 0.00000 0.00000 0.00000 0.00000 2.69667 R33 2.64352 -0.00000 0.00000 -0.00000 -0.00000 2.64352 R34 2.64236 -0.00000 -0.00000 -0.00000 -0.00000 2.64236 R35 2.60987 0.00000 -0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 -0.00000 -0.00000 0.00000 -0.00000 2.04203 R37 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R38 2.04119 0.00000 -0.00000 0.00000 0.00000 2.04119 R39 2.64087 0.00000 -0.00000 0.00000 0.00000 2.64087 R40 2.61221 0.00000 0.00000 -0.00000 -0.00000 2.61221 R41 2.04143 0.00000 -0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 -0.00000 -0.00000 -0.00000 2.04024 R43 2.62874 0.00000 -0.00000 0.00000 0.00000 2.62874 R44 2.62672 0.00000 -0.00000 0.00000 0.00000 2.62672 R45 2.61242 -0.00000 -0.00000 0.00000 -0.00000 2.61242 R46 2.03736 0.00000 0.00000 -0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.058323D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902577 8.103122 6.706882 2 9 0 -1.698121 11.030787 3.033338 3 9 0 2.321031 9.169914 -0.074351 4 8 0 1.177341 8.315321 4.492174 5 7 0 1.079691 11.286603 4.980813 6 7 0 2.365420 11.070284 5.325828 7 7 0 2.158770 13.024912 4.211946 8 7 0 -0.480472 7.326293 6.511772 9 7 0 3.576960 4.015002 12.028697 10 6 0 2.968366 12.140000 4.844436 11 6 0 0.977440 12.448236 4.315465 12 6 0 0.046933 10.313767 5.240818 13 6 0 0.063494 9.133599 4.239440 14 6 0 -1.258093 8.319206 4.395839 15 6 0 -1.262422 7.089525 3.487058 16 6 0 -1.427850 7.895331 5.824281 17 6 0 -2.170527 7.374834 8.072250 18 6 0 -0.877190 7.027845 7.795468 19 6 0 2.820681 4.525162 11.313151 20 6 0 0.069108 6.385339 8.712506 21 6 0 -0.209320 6.270880 10.078624 22 6 0 0.686399 5.659973 10.934119 23 6 0 1.889787 5.153228 10.432613 24 6 0 2.181307 5.264768 9.070426 25 6 0 1.275664 5.875415 8.223236 26 6 0 0.192689 9.629687 2.811837 27 6 0 1.221284 9.171725 1.994927 28 6 0 1.317597 9.628087 0.693550 29 6 0 0.423879 10.533486 0.153344 30 6 0 -0.604496 11.000376 0.960174 31 6 0 -0.698078 10.542398 2.259025 32 1 0 4.029036 12.289361 4.960792 33 1 0 0.037748 12.824096 3.946464 34 1 0 0.992101 7.854228 5.328234 35 1 0 -2.085124 8.975001 4.125271 36 1 0 -2.727367 7.232179 8.981967 37 1 0 -1.127481 6.672772 10.482541 38 1 0 0.464563 5.578159 11.988073 39 1 0 3.110582 4.872151 8.684032 40 1 0 1.494830 5.956545 7.169183 41 1 0 1.937696 8.464911 2.381609 42 1 0 0.534340 10.864953 -0.868183 43 1 0 -1.329090 11.713564 0.596368 44 1 0 -0.907537 10.831492 5.209380 45 1 0 0.199125 9.920971 6.243256 46 1 0 -0.411957 6.452172 3.721622 47 1 0 -2.177917 6.518001 3.627577 48 1 0 -1.197602 7.387354 2.442085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849420 0.000000 3 F 8.626080 5.410560 0.000000 4 O 4.647117 4.215477 4.784507 0.000000 5 N 5.382594 3.402108 5.619251 3.012776 0.000000 6 N 6.201867 4.665773 5.724972 3.113894 1.348677 7 N 7.487720 4.499029 5.767121 4.818919 2.185701 8 N 2.551103 5.225462 7.390830 2.793796 4.523494 9 N 9.328389 12.568382 13.214926 9.002783 10.430014 10 C 7.364310 5.127039 5.782293 4.237927 2.077012 11 C 6.297097 3.288106 5.641197 4.141518 1.342585 12 C 3.966851 2.903842 5.893296 2.414970 1.442428 13 C 3.993462 2.856098 4.868940 1.405029 2.493535 14 C 2.844634 3.066384 5.789338 2.437342 3.822679 15 C 3.752967 3.991146 5.463770 2.909515 5.033116 16 C 1.731180 4.206365 7.104402 2.955997 4.301154 17 C 1.711879 6.243381 9.474361 4.990960 5.951708 18 C 2.538392 6.274979 8.760772 4.097615 5.467054 19 C 8.171609 11.458536 12.308476 7.974434 9.425849 20 C 3.975452 7.546936 9.488618 4.771185 6.242531 21 C 4.688218 8.631877 10.857715 6.108272 7.266822 22 C 6.059642 9.846519 11.669538 6.985024 8.200945 23 C 6.749051 10.107822 11.256821 6.767217 8.246009 24 C 6.283985 9.205617 9.944679 5.592335 7.362132 25 C 4.971891 7.896601 8.988686 4.459107 6.311312 26 C 5.204080 2.363748 3.615427 2.349602 2.869947 27 C 6.352217 3.613493 2.343365 2.640379 3.661731 28 C 7.503036 4.066538 1.344051 4.021513 4.603031 29 C 7.740855 3.611725 2.347415 4.930862 4.929679 30 C 6.833734 2.344130 3.602713 4.781159 4.368518 31 C 5.531122 1.355791 4.055043 3.669335 3.335031 32 H 8.283761 6.172473 6.164486 4.913732 3.115215 33 H 6.209108 2.657630 5.893503 4.682470 2.125890 34 H 4.138978 4.753354 5.717080 0.972583 3.451025 35 H 2.844841 2.359734 6.090075 3.348652 4.011422 36 H 2.442387 7.132669 10.547893 6.047990 6.851370 37 H 4.410495 8.649194 11.383142 6.625305 7.511860 38 H 6.753077 10.704936 12.721999 8.011780 9.059051 39 H 7.106784 9.642757 9.787923 5.758864 7.680074 40 H 4.915150 7.283411 7.967254 3.582038 5.776747 41 H 6.501318 4.497515 2.583741 2.248333 3.931155 42 H 8.764801 4.498139 2.587584 5.970553 5.889479 43 H 7.269769 2.557575 4.499266 5.745220 5.020745 44 H 3.696850 2.323770 6.411108 3.345478 2.051449 45 H 3.624925 3.890348 6.706618 2.569301 2.057694 46 H 4.223814 4.805379 5.409691 2.567283 5.213664 47 H 3.538342 4.576960 6.401362 3.903286 5.931510 48 H 4.648415 3.724876 4.678755 3.271749 5.180284 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850055 6.687978 0.000000 9 N 9.806798 12.012133 7.606830 0.000000 10 C 1.318929 1.355934 6.151932 10.862761 0.000000 11 C 2.201380 1.318640 5.760518 11.720533 2.082932 12 C 2.440272 3.587302 3.289147 9.910139 3.467998 13 C 3.198413 4.419644 2.953938 9.960773 4.224067 14 C 4.643615 5.818285 2.463279 10.008219 5.715126 15 C 5.691112 6.889037 3.133113 10.287464 6.726762 16 C 4.971688 6.463441 1.301527 8.865655 6.189024 17 C 6.463281 8.097415 2.300812 7.744388 7.715815 18 C 5.740641 7.617315 1.376348 6.843750 7.044928 19 C 8.882225 11.095538 6.465074 1.159408 9.992589 20 C 6.220236 8.288887 2.455741 5.377792 7.515569 21 C 7.228599 9.254334 3.729591 4.819511 8.481803 22 C 7.971418 10.079574 4.867789 3.501339 9.180543 23 C 7.830519 10.036555 5.070831 2.586426 9.011439 24 C 6.910856 9.155608 4.228671 3.501590 8.108469 25 C 6.047248 8.245339 2.849240 4.820647 7.316184 26 C 3.621633 4.165733 4.410021 11.310548 4.258815 27 C 4.001059 4.543248 5.167541 11.524650 4.470196 28 C 4.963452 4.962368 6.510223 12.849008 5.124899 29 C 5.550885 5.068462 7.178687 13.908867 5.573297 30 C 5.280551 4.723177 6.658416 13.740168 5.399219 31 C 4.366802 4.258915 5.336341 12.503173 4.762299 32 H 2.094521 2.144691 6.882823 10.891496 1.077437 33 H 3.224369 2.146984 6.088940 12.467905 3.140519 34 H 3.497003 5.416935 1.961619 8.143547 4.744209 35 H 5.063486 5.866849 3.314896 10.914437 6.006011 36 H 7.350843 8.954507 3.340548 7.705668 8.581797 37 H 7.624314 9.511545 4.075870 5.620152 8.857469 38 H 8.840940 10.899203 5.825714 3.483120 10.017901 39 H 7.088699 9.347352 4.861809 3.484107 8.220970 40 H 5.505107 7.690765 2.492030 5.632028 6.768372 41 H 3.954661 4.918599 4.919576 10.749660 4.542474 42 H 6.462259 5.754296 8.247163 14.916732 6.339105 43 H 6.035810 5.192033 7.413522 14.629947 6.057727 44 H 3.283722 3.899769 3.763646 10.633830 4.107067 45 H 2.618287 4.195339 2.695609 8.930934 3.814378 46 H 5.622656 7.074600 2.924674 9.531986 6.711086 47 H 6.652010 7.841442 3.442852 10.486297 7.718279 48 H 5.880057 6.795565 4.132838 11.228194 6.761229 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439170 1.547847 0.000000 14 C 4.696058 2.528905 1.560222 0.000000 15 C 5.866773 3.896899 2.549975 1.529058 0.000000 16 C 5.365714 2.892101 2.503825 1.499645 2.477762 17 C 7.054257 4.644509 4.772268 3.903892 4.682953 18 C 6.703038 4.263511 4.238446 3.656525 4.326038 19 C 10.730342 8.835998 8.881281 8.881463 9.192139 20 C 7.544385 5.242677 5.249884 4.912730 5.438213 21 C 8.531244 6.309911 6.508891 6.131037 6.725173 22 C 9.485347 7.381084 7.567881 7.321317 7.829447 23 C 9.563943 7.548643 7.585123 7.508342 7.869333 24 C 8.698342 6.686841 6.541514 6.558264 6.809038 25 C 7.652554 5.486672 5.287320 5.200097 5.508841 26 C 3.289520 2.527678 1.516853 2.516186 3.004279 27 C 4.022422 3.635818 2.525820 3.555064 3.568025 28 C 4.602956 4.770994 3.793498 4.696200 4.572142 29 C 4.614753 5.106149 4.334252 5.072557 5.081154 30 C 3.982059 4.384028 3.832056 4.406774 4.702421 31 C 3.266270 3.081947 2.546910 3.134034 3.707948 32 H 3.123128 4.454047 5.119053 6.635891 7.563710 33 H 1.077243 2.824391 3.702197 4.709053 5.898034 34 H 4.704341 2.636346 1.919524 2.479706 3.009580 35 H 4.634526 2.753617 2.157486 1.089612 2.153875 36 H 7.918907 5.584723 5.822016 4.936899 5.688624 37 H 8.707439 6.489357 6.815453 6.306802 7.009186 38 H 10.311640 8.253839 8.534831 8.253660 8.805338 39 H 9.001762 7.131119 6.870158 7.025390 7.144819 40 H 7.110094 4.979998 4.552558 4.566419 4.737523 41 H 4.530868 3.894655 2.722373 3.780400 3.654375 42 H 5.438137 6.153151 5.413603 6.115846 6.037411 43 H 4.437511 5.042201 4.676269 5.095360 5.453648 44 H 2.639334 1.086296 2.183238 2.663893 4.134569 45 H 3.272494 1.087352 2.157227 2.846417 4.213056 46 H 6.183514 4.174980 2.772046 2.157853 1.088361 47 H 6.752566 4.686186 3.498521 2.163478 1.088354 48 H 5.818323 4.236233 2.805391 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715941 6.598199 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218385 0.000000 21 C 4.714136 3.015059 2.496367 3.708436 1.398893 22 C 5.964672 4.392388 3.763910 2.446757 2.417182 23 C 6.305756 5.195478 4.257333 1.427018 2.791368 24 C 5.521170 4.938339 3.753447 2.446556 2.417678 25 C 4.140535 3.761288 2.479085 3.709156 1.398278 26 C 3.835226 6.192018 5.722831 10.258404 6.734906 27 C 4.828151 7.187980 6.530398 10.534606 7.363241 28 C 6.071600 8.466957 7.874997 11.877501 8.739438 29 C 6.522905 8.911627 8.507900 12.899066 9.517995 30 C 5.829130 8.135025 7.910538 12.682443 9.047152 31 C 4.500065 6.781972 6.560210 11.426547 7.714734 32 H 7.059088 8.501078 7.732399 10.104226 8.038275 33 H 5.474203 7.182830 7.017725 11.440502 8.010850 34 H 2.470610 4.214458 3.203811 7.088415 3.803005 35 H 2.117625 4.259868 4.326762 9.774130 5.691203 36 H 3.478433 1.076107 2.207416 6.598727 2.934284 37 H 4.825376 2.718518 2.721963 4.570572 2.155799 38 H 6.851485 5.050289 4.634634 2.667511 3.396656 39 H 6.157527 5.876037 4.619403 2.667717 3.397221 40 H 3.756288 4.032606 2.677012 4.580308 2.144386 41 H 4.848022 7.102757 6.268861 9.801720 6.920729 42 H 7.580101 9.971388 9.579910 13.921394 10.586453 43 H 6.474546 8.684550 8.601583 13.555190 9.809008 44 H 3.044647 4.662580 4.599620 9.535483 5.744040 45 H 2.631693 3.929795 3.455141 7.854371 4.314486 46 H 2.745163 4.782451 4.140539 8.473171 5.014460 47 H 2.699101 4.526515 4.395810 9.382187 5.560865 48 H 3.427872 5.713624 5.374999 10.150594 6.475088 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015571 9.053941 8.999725 7.885243 6.674626 27 C 8.706761 9.619130 9.369619 8.139327 7.047017 28 C 10.083745 11.000618 10.733178 9.484545 8.413113 29 C 10.820440 11.834068 11.694419 10.505346 9.356619 30 C 10.279612 11.387093 11.407790 10.316689 9.085829 31 C 8.923613 10.050478 10.126585 9.085120 7.826123 32 H 8.965377 9.529043 9.243463 8.345544 7.704758 33 H 8.978255 10.028596 10.214812 9.380473 8.252719 34 H 5.149428 6.027782 5.844307 4.703564 3.518117 35 H 6.802450 8.064190 8.377853 7.511512 6.139678 36 H 2.909864 4.235154 5.267306 5.289008 4.294268 37 H 1.080595 2.125993 3.378670 3.863240 3.393426 38 H 2.140089 1.080150 2.152043 3.399719 3.862673 39 H 3.863039 3.400032 2.151018 1.080278 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079650 41 H 8.286585 9.087291 8.705642 7.418930 6.424047 42 H 11.895004 12.899972 12.734560 11.526080 10.397065 43 H 10.990445 12.148139 12.253607 11.212472 9.951776 44 H 6.707923 7.877682 8.206696 7.445606 6.197773 45 H 5.310371 6.355922 6.568137 5.796737 4.630959 46 H 6.362814 7.338534 7.212675 6.061736 4.842029 47 H 6.749255 7.894686 8.044708 7.085056 5.784481 48 H 7.780741 8.868368 8.852786 7.736750 6.467203 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390003 2.373277 2.711019 2.385951 1.380404 32 H 5.139011 5.138042 5.713460 6.260336 6.255880 33 H 3.393469 4.306862 4.736447 4.447892 3.557577 34 H 3.181755 3.591554 4.973210 5.854979 5.614919 35 H 2.709640 3.938197 4.876652 4.949764 4.038841 36 H 7.235003 8.256659 9.528902 9.938489 9.113455 37 H 8.326217 9.154292 10.513640 11.135715 10.472686 38 H 10.034546 10.646564 12.028958 12.830345 12.335230 39 H 8.101291 8.173121 9.470032 10.584976 10.536362 40 H 5.845853 6.097961 7.446170 8.444958 8.270380 41 H 2.141694 1.078126 2.141739 3.396441 3.861581 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898801 4.197549 5.176111 5.236886 4.263345 45 H 3.443765 4.433337 5.668861 6.124762 5.451777 46 H 3.360046 3.611775 4.716674 5.485285 5.324362 47 H 3.995972 4.611113 5.522659 5.913015 5.448153 48 H 2.664148 3.038904 3.795324 4.214935 3.949907 31 32 33 34 35 31 C 0.000000 32 H 5.718132 0.000000 33 H 2.931729 4.152732 0.000000 34 H 4.416220 5.387801 5.245919 0.000000 35 H 2.804193 7.004715 4.399328 3.488920 0.000000 36 H 7.763602 9.348472 8.016963 5.250824 5.199751 37 H 9.098604 9.414109 9.050793 5.696960 6.828779 38 H 10.984069 10.350285 10.832971 7.057780 8.936616 39 H 9.377542 8.349915 9.752963 4.964083 8.038099 40 H 7.067427 7.169641 7.724781 2.691287 5.585028 41 H 3.358316 5.064810 5.006103 3.154311 4.414026 42 H 3.376734 6.943975 5.221654 6.904317 5.947108 43 H 2.129375 6.934641 3.784795 6.532454 4.530394 44 H 2.971875 5.153342 2.541454 3.533674 2.451237 45 H 4.131009 4.682115 3.705324 2.395309 3.255536 46 H 4.353275 7.438463 6.391729 2.553104 3.054028 47 H 4.500958 8.579762 6.691613 3.837544 2.508616 48 H 3.199584 7.595479 5.774721 3.652756 2.478191 36 37 38 39 40 36 H 0.000000 37 H 2.263690 0.000000 38 H 4.686243 2.449369 0.000000 39 H 6.303978 4.943485 4.291451 0.000000 40 H 4.768687 4.285772 4.942301 2.466036 0.000000 41 H 8.176012 8.844895 10.138423 7.348749 5.422996 42 H 10.993691 12.213721 13.901022 11.567001 9.466481 43 H 9.610217 11.098949 13.062594 11.485901 9.182575 44 H 5.522613 6.719342 8.685094 7.983247 5.777309 45 H 4.826438 5.502928 7.206484 6.318588 4.272337 46 H 5.800066 6.802254 8.358613 6.287309 3.970788 47 H 5.429681 6.936707 8.818384 7.499651 5.132959 48 H 6.718208 8.072452 9.857072 7.990531 5.625109 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657505 6.246352 4.715469 0.000000 45 H 4.478287 7.181646 6.118511 1.767102 0.000000 46 H 3.371591 6.436958 6.187940 4.651609 4.331815 47 H 4.720293 6.816464 6.074752 4.766778 4.906354 48 H 3.315853 5.104037 4.705322 4.427657 4.776919 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389123 0.0704132 0.0657427 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6405539207 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6007020775 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1665. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2318 101. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1665. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 1362 9. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000225 0.000005626 0.000002180 2 9 0.000002909 0.000004252 0.000001988 3 9 -0.000002702 -0.000002396 -0.000001266 4 8 -0.000001088 -0.000001307 -0.000000646 5 7 0.000004739 -0.000001299 0.000000141 6 7 0.000004346 -0.000003591 -0.000000891 7 7 0.000007447 -0.000002920 -0.000000378 8 7 -0.000001460 0.000001278 0.000000159 9 7 -0.000003603 -0.000007457 -0.000003285 10 6 0.000006288 -0.000004770 -0.000000950 11 6 0.000006290 -0.000001167 0.000000502 12 6 0.000003220 0.000000696 0.000000611 13 6 0.000000210 0.000000851 0.000000284 14 6 -0.000001126 0.000003149 0.000001091 15 6 -0.000004024 0.000003356 0.000000777 16 6 -0.000000965 0.000003222 0.000001024 17 6 -0.000000319 0.000004038 0.000001549 18 6 -0.000001149 0.000001690 0.000000600 19 6 -0.000003303 -0.000005796 -0.000002749 20 6 -0.000001614 -0.000000259 -0.000000295 21 6 -0.000000845 -0.000000060 -0.000000029 22 6 -0.000001304 -0.000001915 -0.000000899 23 6 -0.000002676 -0.000003979 -0.000001844 24 6 -0.000003422 -0.000004233 -0.000001951 25 6 -0.000002858 -0.000002384 -0.000001260 26 6 0.000000131 0.000000852 0.000000317 27 6 -0.000001354 -0.000000795 -0.000000398 28 6 -0.000001313 -0.000000733 -0.000000462 29 6 -0.000000069 0.000001037 0.000000389 30 6 0.000001317 0.000002740 0.000001279 31 6 0.000001538 0.000002508 0.000001221 32 1 0.000006593 -0.000006642 -0.000001745 33 1 0.000006814 0.000000903 0.000001156 34 1 -0.000001293 -0.000001203 -0.000000607 35 1 -0.000000080 0.000004705 0.000001822 36 1 0.000000117 0.000004812 0.000001868 37 1 0.000000147 0.000001567 0.000000610 38 1 -0.000000786 -0.000001693 -0.000000792 39 1 -0.000004449 -0.000005823 -0.000002783 40 1 -0.000003510 -0.000002515 -0.000001435 41 1 -0.000002268 -0.000002246 -0.000001144 42 1 -0.000000167 0.000001064 0.000000371 43 1 0.000002412 0.000004152 0.000001878 44 1 0.000004108 0.000002324 0.000001416 45 1 0.000003100 0.000000092 0.000000357 46 1 -0.000005028 0.000001760 0.000000053 47 1 -0.000004963 0.000005023 0.000001320 48 1 -0.000004212 0.000003486 0.000000846 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007457 RMS 0.000002782 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 0.000000047 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= 8.64D-12 DEPred=-1.06D-11 R=-8.16D-01 Trust test=-8.16D-01 RLast= 4.42D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00208 0.00229 0.00296 0.00347 0.00695 Eigenvalues --- 0.00895 0.01151 0.01375 0.01688 0.01754 Eigenvalues --- 0.01800 0.01886 0.01960 0.02112 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02291 Eigenvalues --- 0.02304 0.02312 0.02319 0.02334 0.02553 Eigenvalues --- 0.02593 0.02653 0.03190 0.03902 0.04722 Eigenvalues --- 0.04862 0.04969 0.05445 0.05457 0.05593 Eigenvalues --- 0.05697 0.05974 0.05994 0.06606 0.06925 Eigenvalues --- 0.07599 0.08431 0.08487 0.09618 0.12787 Eigenvalues --- 0.14793 0.15538 0.15898 0.15903 0.15995 Eigenvalues --- 0.16001 0.16002 0.16004 0.16008 0.16024 Eigenvalues --- 0.16032 0.16085 0.16192 0.16541 0.17180 Eigenvalues --- 0.19158 0.19588 0.21272 0.22055 0.22216 Eigenvalues --- 0.22853 0.22959 0.23183 0.23655 0.24092 Eigenvalues --- 0.24327 0.24679 0.24955 0.25003 0.25054 Eigenvalues --- 0.25362 0.25660 0.25882 0.26646 0.26736 Eigenvalues --- 0.29430 0.30059 0.30472 0.31129 0.32515 Eigenvalues --- 0.33748 0.34726 0.34946 0.34989 0.35056 Eigenvalues --- 0.35074 0.35207 0.35439 0.35856 0.35950 Eigenvalues --- 0.35988 0.36008 0.36052 0.36069 0.36176 Eigenvalues --- 0.36421 0.36495 0.36719 0.37419 0.38933 Eigenvalues --- 0.39413 0.40637 0.41597 0.42504 0.42971 Eigenvalues --- 0.43240 0.43938 0.46138 0.46198 0.47075 Eigenvalues --- 0.47131 0.47373 0.47626 0.48057 0.48356 Eigenvalues --- 0.48840 0.49604 0.50777 0.52255 0.52964 Eigenvalues --- 0.53571 0.53722 0.54668 0.55820 0.60393 Eigenvalues --- 0.63684 0.68769 1.29277 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-3.68745387D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08424085D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003964 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 -0.00000 0.00000 -0.00000 -0.00000 3.27145 R2 3.23498 0.00000 0.00000 0.00000 0.00000 3.23498 R3 2.56207 -0.00000 0.00000 0.00000 0.00000 2.56207 R4 2.53989 0.00000 0.00000 -0.00000 -0.00000 2.53989 R5 2.65512 0.00000 0.00000 -0.00000 -0.00000 2.65512 R6 1.83791 0.00000 0.00000 0.00000 0.00000 1.83791 R7 2.54863 -0.00000 0.00000 -0.00000 -0.00000 2.54863 R8 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R9 2.72579 -0.00000 0.00000 -0.00000 -0.00000 2.72579 R10 2.49241 -0.00000 0.00000 -0.00000 -0.00000 2.49241 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49187 0.00000 0.00000 -0.00000 -0.00000 2.49187 R13 2.45953 -0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60092 0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19096 0.00000 0.00000 0.00000 0.00000 2.19096 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92501 0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05480 -0.00000 0.00000 -0.00000 -0.00000 2.05480 R21 2.94839 -0.00000 0.00000 0.00000 0.00000 2.94839 R22 2.86644 -0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 -0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05907 -0.00000 0.00000 -0.00000 -0.00000 2.05907 R26 2.05670 -0.00000 0.00000 0.00000 0.00000 2.05670 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58397 0.00000 0.00000 -0.00000 -0.00000 2.58397 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69667 -0.00000 0.00000 -0.00000 -0.00000 2.69667 R33 2.64352 0.00000 0.00000 -0.00000 -0.00000 2.64352 R34 2.64236 0.00000 0.00000 0.00000 0.00000 2.64236 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64087 -0.00000 0.00000 0.00000 0.00000 2.64087 R40 2.61221 -0.00000 0.00000 -0.00000 -0.00000 2.61221 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62874 -0.00000 0.00000 -0.00000 -0.00000 2.62874 R44 2.62672 -0.00000 0.00000 -0.00000 -0.00000 2.62672 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85433 0.00000 0.00000 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-0.00000 -0.00000 3.13376 D102 -0.00917 -0.00000 0.00000 -0.00000 -0.00000 -0.00917 D103 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D104 3.13875 -0.00000 0.00000 0.00000 0.00000 3.13876 D105 0.02865 -0.00000 0.00000 0.00000 0.00000 0.02865 D106 -3.13394 0.00000 0.00000 0.00000 0.00000 -3.13394 D107 -3.11940 -0.00000 0.00000 0.00000 0.00000 -3.11940 D108 0.00120 0.00000 0.00000 -0.00000 -0.00000 0.00120 D109 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D110 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D111 0.00109 0.00000 0.00000 -0.00000 -0.00000 0.00109 D112 -3.14153 0.00000 0.00000 -0.00000 -0.00000 -3.14153 D113 -3.13827 0.00000 0.00000 -0.00000 -0.00000 -3.13827 D114 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D115 0.00435 0.00000 0.00000 -0.00000 -0.00000 0.00435 D116 -3.14157 0.00000 0.00000 -0.00000 -0.00000 -3.14157 D117 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D118 3.13423 0.00000 0.00000 -0.00000 -0.00000 3.13423 D119 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12265 0.00000 0.00000 -0.00000 -0.00000 3.12265 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13695 -0.00000 0.00000 0.00000 0.00000 -3.13695 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 0.000040 0.000004 NO Predicted change in Energy=-2.019739D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902563 8.103158 6.706897 2 9 0 -1.698140 11.030770 3.033312 3 9 0 2.321054 9.169915 -0.074333 4 8 0 1.177345 8.315349 4.492191 5 7 0 1.079668 11.286622 4.980820 6 7 0 2.365386 11.070321 5.325887 7 7 0 2.158763 13.024919 4.211948 8 7 0 -0.480471 7.326290 6.511770 9 7 0 3.576955 4.014948 12.028665 10 6 0 2.968342 12.140029 4.844490 11 6 0 0.977434 12.448237 4.315438 12 6 0 0.046908 10.313787 5.240812 13 6 0 0.063490 9.133612 4.239443 14 6 0 -1.258090 8.319205 4.395839 15 6 0 -1.262400 7.089518 3.487066 16 6 0 -1.427847 7.895337 5.824284 17 6 0 -2.170511 7.374869 8.072264 18 6 0 -0.877183 7.027857 7.795472 19 6 0 2.820679 4.525121 11.313126 20 6 0 0.069114 6.385340 8.712503 21 6 0 -0.209289 6.270919 10.078630 22 6 0 0.686428 5.659998 10.934118 23 6 0 1.889787 5.153201 10.432595 24 6 0 2.181281 5.264702 9.070400 25 6 0 1.275641 5.875364 8.223218 26 6 0 0.192688 9.629689 2.811837 27 6 0 1.221294 9.171732 1.994938 28 6 0 1.317610 9.628083 0.693557 29 6 0 0.423884 10.533466 0.153337 30 6 0 -0.604501 11.000352 0.960156 31 6 0 -0.698086 10.542384 2.259011 32 1 0 4.029007 12.289401 4.960882 33 1 0 0.037752 12.824080 3.946393 34 1 0 0.992101 7.854250 5.328247 35 1 0 -2.085126 8.974990 4.125263 36 1 0 -2.727346 7.232226 8.981987 37 1 0 -1.127426 6.672854 10.482559 38 1 0 0.464613 5.578215 11.988079 39 1 0 3.110533 4.872045 8.683994 40 1 0 1.494785 5.956465 7.169157 41 1 0 1.937712 8.464930 2.381631 42 1 0 0.534348 10.864925 -0.868193 43 1 0 -1.329101 11.713527 0.596338 44 1 0 -0.907563 10.831509 5.209356 45 1 0 0.199085 9.920998 6.243255 46 1 0 -0.411929 6.452177 3.721638 47 1 0 -2.177889 6.517985 3.627585 48 1 0 -1.197580 7.387342 2.442092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849409 0.000000 3 F 8.626078 5.410560 0.000000 4 O 4.647106 4.215477 4.784506 0.000000 5 N 5.382560 3.402126 5.619258 3.012766 0.000000 6 N 6.201817 4.665802 5.725024 3.113898 1.348677 7 N 7.487692 4.499057 5.767114 4.818897 2.185701 8 N 2.551103 5.225472 7.390822 2.793795 4.523503 9 N 9.328389 12.568403 13.214899 9.002778 10.430044 10 C 7.364266 5.127072 5.782334 4.237919 2.077012 11 C 6.297076 3.288123 5.641170 4.141493 1.342585 12 C 3.966820 2.903844 5.893298 2.414969 1.442428 13 C 3.993449 2.856099 4.868940 1.405029 2.493534 14 C 2.844636 3.066384 5.789337 2.437343 3.822680 15 C 3.752987 3.991143 5.463768 2.909518 5.033117 16 C 1.731179 4.206366 7.104399 2.955995 4.301148 17 C 1.711879 6.243379 9.474355 4.990948 5.951681 18 C 2.538391 6.274985 8.760763 4.097607 5.467048 19 C 8.171609 11.458556 12.308451 7.974430 9.425875 20 C 3.975452 7.546947 9.488603 4.771179 6.242535 21 C 4.688220 8.631880 10.857692 6.108252 7.266798 22 C 6.059644 9.846526 11.669512 6.985006 8.200932 23 C 6.749051 10.107839 11.256799 6.767212 8.246029 24 C 6.283983 9.205643 9.944665 5.592345 7.362182 25 C 4.971889 7.896625 8.988677 4.459119 6.311359 26 C 5.204072 2.363748 3.615427 2.349602 2.869956 27 C 6.352213 3.613493 2.343365 2.640378 3.661736 28 C 7.503033 4.066538 1.344051 4.021513 4.603041 29 C 7.740852 3.611724 2.347415 4.930862 4.929695 30 C 6.833729 2.344130 3.602713 4.781159 4.368537 31 C 5.531115 1.355791 4.055043 3.669335 3.335048 32 H 8.283711 6.172511 6.164551 4.913729 3.115215 33 H 6.209102 2.657631 5.893440 4.682438 2.125889 34 H 4.138966 4.753356 5.717077 0.972583 3.451022 35 H 2.844842 2.359734 6.090076 3.348653 4.011426 36 H 2.442388 7.132666 10.547886 6.047977 6.851337 37 H 4.410499 8.649186 11.383115 6.625274 7.511807 38 H 6.753081 10.704938 12.721968 8.011756 9.059023 39 H 7.106780 9.642791 9.787914 5.758886 7.680150 40 H 4.915144 7.283443 7.967254 3.582073 5.776825 41 H 6.501313 4.497515 2.583741 2.248332 3.931154 42 H 8.764799 4.498138 2.587583 5.970553 5.889496 43 H 7.269765 2.557575 4.499266 5.745220 5.020767 44 H 3.696830 2.323765 6.411102 3.345478 2.051449 45 H 3.624876 3.890346 6.706624 2.569304 2.057693 46 H 4.223833 4.805376 5.409685 2.567286 5.213661 47 H 3.538373 4.576958 6.401361 3.903288 5.931511 48 H 4.648432 3.724871 4.678754 3.271754 5.180288 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850051 6.687983 0.000000 9 N 9.806805 12.012157 7.606828 0.000000 10 C 1.318929 1.355934 6.151928 10.862768 0.000000 11 C 2.201379 1.318640 5.760530 11.720569 2.082932 12 C 2.440272 3.587302 3.289164 9.910174 3.467998 13 C 3.198426 4.419638 2.953942 9.960780 4.224073 14 C 4.643621 5.818286 2.463277 10.008213 5.715131 15 C 5.691124 6.889035 3.133099 10.287432 6.726770 16 C 4.971674 6.463436 1.301527 8.865653 6.189013 17 C 6.463228 8.097390 2.300812 7.744389 7.715769 18 C 5.740612 7.617307 1.376347 6.843749 7.044903 19 C 8.882228 11.095559 6.465072 1.159408 9.992591 20 C 6.220216 8.288887 2.455740 5.377791 7.515550 21 C 7.228539 9.254304 3.729589 4.819511 8.481746 22 C 7.971371 10.079553 4.867786 3.501339 9.180495 23 C 7.830516 10.036570 5.070829 2.586426 9.011435 24 C 6.910896 9.155655 4.228670 3.501590 8.108507 25 C 6.047284 8.245382 2.849240 4.820646 7.316219 26 C 3.621669 4.165735 4.410022 11.310548 4.258842 27 C 4.001102 4.543241 5.167537 11.524637 4.470225 28 C 4.963504 4.962369 6.510219 12.848992 5.124942 29 C 5.550939 5.068478 7.178684 13.908859 5.573350 30 C 5.280600 4.723204 6.658418 13.740172 5.399271 31 C 4.366842 4.258936 5.336345 12.503181 4.762338 32 H 2.094521 2.144691 6.882814 10.891487 1.077437 33 H 3.224369 2.146985 6.088958 12.467955 3.140519 34 H 3.497004 5.416922 1.961616 8.143544 4.744202 35 H 5.063494 5.866859 3.314897 10.914437 6.006022 36 H 7.350779 8.954475 3.340548 7.705669 8.581740 37 H 7.624219 9.511484 4.075867 5.620153 8.857378 38 H 8.840870 10.899164 5.825711 3.483120 10.017831 39 H 7.088777 9.347428 4.861809 3.484106 8.221046 40 H 5.505190 7.690838 2.492030 5.632028 6.768449 41 H 3.954696 4.918580 4.919569 10.749638 4.542492 42 H 6.462315 5.754314 8.247160 14.916722 6.339162 43 H 6.035858 5.192069 7.413525 14.629956 6.057782 44 H 3.283718 3.899773 3.763675 10.633879 4.107066 45 H 2.618276 4.195340 2.695627 8.930980 3.814371 46 H 5.622664 7.074588 2.924655 9.531946 6.711087 47 H 6.652018 7.841443 3.442834 10.486256 7.718285 48 H 5.880080 6.795565 4.132826 11.228162 6.761246 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439158 1.547847 0.000000 14 C 4.696056 2.528904 1.560222 0.000000 15 C 5.866764 3.896899 2.549975 1.529057 0.000000 16 C 5.365714 2.892099 2.503823 1.499645 2.477762 17 C 7.054244 4.644492 4.772259 3.903893 4.682962 18 C 6.703041 4.263515 4.238444 3.656524 4.326032 19 C 10.730376 8.836031 8.881287 8.881457 9.192110 20 C 7.544399 5.242693 5.249885 4.912727 5.438198 21 C 8.531234 6.309904 6.508880 6.131033 6.725166 22 C 9.485346 7.381088 7.567874 7.321312 7.829434 23 C 9.563971 7.548673 7.585128 7.508337 7.869306 24 C 8.698395 6.686893 6.541532 6.558260 6.809002 25 C 7.652603 5.486722 5.287338 5.200093 5.508807 26 C 3.289506 2.527679 1.516853 2.516186 3.004278 27 C 4.022397 3.635818 2.525820 3.555064 3.568024 28 C 4.602935 4.770996 3.793498 4.696199 4.572139 29 C 4.614743 5.106151 4.334252 5.072556 5.081149 30 C 3.982060 4.384030 3.832056 4.406773 4.702417 31 C 3.266272 3.081949 2.546910 3.134034 3.707944 32 H 3.123128 4.454046 5.119063 6.635897 7.563723 33 H 1.077244 2.824390 3.702175 4.709046 5.898015 34 H 4.704329 2.636353 1.919525 2.479703 3.009574 35 H 4.634531 2.753615 2.157486 1.089612 2.153875 36 H 7.918891 5.584701 5.822006 4.936900 5.688636 37 H 8.707403 6.489326 6.815431 6.306797 7.009190 38 H 10.311625 8.253831 8.534817 8.253656 8.805330 39 H 9.001838 7.131189 6.870186 7.025386 7.144774 40 H 7.110166 4.980072 4.552591 4.566415 4.737475 41 H 4.530837 3.894655 2.722372 3.780400 3.654375 42 H 5.438128 6.153154 5.413603 6.115845 6.037406 43 H 4.437522 5.042203 4.676269 5.095359 5.453643 44 H 2.639340 1.086296 2.183238 2.663898 4.134572 45 H 3.272498 1.087351 2.157227 2.846410 4.213051 46 H 6.183499 4.174979 2.772046 2.157853 1.088361 47 H 6.752562 4.686185 3.498521 2.163478 1.088354 48 H 5.818313 4.236232 2.805392 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715939 6.598199 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714136 3.015063 2.496367 3.708436 1.398893 22 C 5.964671 4.392390 3.763910 2.446757 2.417182 23 C 6.305754 5.195478 4.257332 1.427018 2.791367 24 C 5.521169 4.938337 3.753446 2.446555 2.417678 25 C 4.140534 3.761285 2.479084 3.709155 1.398279 26 C 3.835224 6.192012 5.722829 10.258405 6.734904 27 C 4.828149 7.187973 6.530390 10.534594 7.363232 28 C 6.071598 8.466952 7.874991 11.877486 8.739429 29 C 6.522904 8.911623 8.507896 12.899059 9.517991 30 C 5.829130 8.135022 7.910538 12.682447 9.047153 31 C 4.500064 6.781968 6.560211 11.426555 7.714738 32 H 7.059073 8.501021 7.732364 10.104213 8.038244 33 H 5.474209 7.182836 7.017743 11.440549 8.010878 34 H 2.470605 4.214445 3.203802 7.088411 3.802998 35 H 2.117625 4.259870 4.326763 9.774130 5.691204 36 H 3.478433 1.076107 2.207416 6.598727 2.934284 37 H 4.825375 2.718524 2.721963 4.570572 2.155799 38 H 6.851484 5.050293 4.634634 2.667511 3.396655 39 H 6.157526 5.876034 4.619403 2.667716 3.397221 40 H 3.756286 4.032601 2.677010 4.580308 2.144386 41 H 4.848018 7.102748 6.268850 9.801700 6.920715 42 H 7.580099 9.971385 9.579906 13.921385 10.586447 43 H 6.474546 8.684549 8.601585 13.555198 9.809012 44 H 3.044657 4.662578 4.599639 9.535529 5.744071 45 H 2.631681 3.929762 3.455140 7.854414 4.314505 46 H 2.745163 4.782460 4.140530 8.473133 5.014440 47 H 2.699101 4.526530 4.395803 9.382149 5.560846 48 H 3.427872 5.713632 5.374994 10.150564 6.475074 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782773 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015560 9.053931 8.999725 7.885253 6.674637 27 C 8.706742 9.619111 9.369607 8.139325 7.047018 28 C 10.083727 11.000599 10.733164 9.484540 8.413111 29 C 10.820428 11.834055 11.694412 10.505347 9.356622 30 C 10.279605 11.387088 11.407793 10.316700 9.085840 31 C 8.923608 10.050475 10.126592 9.085136 7.826138 32 H 8.965301 9.528975 9.243444 8.345575 7.704786 33 H 8.978267 10.028616 10.214854 9.380530 8.252772 34 H 5.149409 6.027766 5.844303 4.703574 3.518130 35 H 6.802451 8.064191 8.377854 7.511513 6.139679 36 H 2.909871 4.235158 5.267307 5.289005 4.294264 37 H 1.080595 2.125994 3.378671 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399719 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286561 9.087265 8.705623 7.418922 6.424042 42 H 11.894991 12.899959 12.734552 11.526079 10.397066 43 H 10.990442 12.148138 12.253615 11.212486 9.951790 44 H 6.707935 7.877704 8.206739 7.445666 6.197831 45 H 5.310362 6.355927 6.568175 5.796803 4.631023 46 H 6.362803 7.338515 7.212641 6.061690 4.841986 47 H 6.749252 7.894674 8.044674 7.085005 5.784433 48 H 7.780735 8.868354 8.852760 7.736715 6.467172 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390002 2.373276 2.711019 2.385951 1.380404 32 H 5.139047 5.138087 5.713523 6.260408 6.255945 33 H 3.393428 4.306808 4.736389 4.447841 3.557539 34 H 3.181755 3.591551 4.973207 5.854978 5.614918 35 H 2.709641 3.938198 4.876653 4.949765 4.038842 36 H 7.234996 8.256651 9.528896 9.938485 9.113452 37 H 8.326196 9.154266 10.513616 11.135695 10.472671 38 H 10.034531 10.646540 12.028934 12.830327 12.335220 39 H 8.101310 8.173127 9.470034 10.584984 10.536379 40 H 5.845876 6.097974 7.446177 8.444969 8.270398 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898796 4.197544 5.176106 5.236880 4.263338 45 H 3.443767 4.433341 5.668866 6.124766 5.451779 46 H 3.360042 3.611771 4.716668 5.485278 5.324355 47 H 3.995971 4.611112 5.522657 5.913012 5.448150 48 H 2.664147 3.038905 3.795322 4.214931 3.949900 31 32 33 34 35 31 C 0.000000 32 H 5.718180 0.000000 33 H 2.931698 4.152732 0.000000 34 H 4.416221 5.387794 5.245905 0.000000 35 H 2.804193 7.004727 4.399330 3.488918 0.000000 36 H 7.763597 9.348402 8.016970 5.250810 5.199753 37 H 9.098590 9.413996 9.050784 5.696931 6.828779 38 H 10.984062 10.350190 10.832982 7.057758 8.936617 39 H 9.377565 8.349990 9.753036 4.964105 8.038100 40 H 7.067451 7.169717 7.724849 2.691325 5.585028 41 H 3.358316 5.064843 5.006049 3.154308 4.414027 42 H 3.376734 6.944054 5.221603 6.904315 5.947108 43 H 2.129375 6.934709 3.784770 6.532455 4.530394 44 H 2.971870 5.153340 2.541464 3.533684 2.451239 45 H 4.131010 4.682106 3.705333 2.395320 3.255525 46 H 4.353269 7.438469 6.391704 2.553096 3.054028 47 H 4.500955 8.579771 6.691602 3.837537 2.508617 48 H 3.199578 7.595505 5.774694 3.652752 2.478191 36 37 38 39 40 36 H 0.000000 37 H 2.263704 0.000000 38 H 4.686251 2.449370 0.000000 39 H 6.303974 4.943485 4.291451 0.000000 40 H 4.768679 4.285771 4.942301 2.466037 0.000000 41 H 8.176002 8.844865 10.138392 7.348749 5.423005 42 H 10.993688 12.213702 13.901004 11.567005 9.466489 43 H 9.610216 11.098938 13.062589 11.485922 9.182595 44 H 5.522607 6.719331 8.685105 7.983321 5.777382 45 H 4.826401 5.502887 7.206474 6.318675 4.272429 46 H 5.800078 6.802256 8.358600 6.287252 3.970727 47 H 5.429701 6.936722 8.818381 7.499586 5.132891 48 H 6.718219 8.072454 9.857063 7.990488 5.625067 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517424 0.000000 44 H 4.657501 6.246345 4.715463 0.000000 45 H 4.478292 7.181650 6.118512 1.767101 0.000000 46 H 3.371588 6.436950 6.187933 4.651613 4.331814 47 H 4.720293 6.816460 6.074748 4.766782 4.906346 48 H 3.315856 5.104032 4.705314 4.427657 4.776916 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389120 0.0704131 0.0657429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6403689388 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6005171018 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= -0.000011 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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1665. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 3554 3306. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1665. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1362 9. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000061 0.000005675 0.000002183 2 9 0.000002888 0.000004280 0.000001970 3 9 -0.000002666 -0.000002414 -0.000001300 4 8 -0.000001053 -0.000001336 -0.000000667 5 7 0.000004867 -0.000001136 0.000000006 6 7 0.000004600 -0.000003716 -0.000000849 7 7 0.000007347 -0.000003016 -0.000000259 8 7 -0.000001512 0.000001278 0.000000316 9 7 -0.000003674 -0.000007401 -0.000003317 10 6 0.000006194 -0.000004785 -0.000001038 11 6 0.000006305 -0.000000931 0.000000510 12 6 0.000003091 0.000000482 0.000000590 13 6 0.000000239 0.000000744 0.000000287 14 6 -0.000001144 0.000003171 0.000001088 15 6 -0.000004022 0.000003401 0.000000839 16 6 -0.000000784 0.000003068 0.000001144 17 6 -0.000000293 0.000003963 0.000001439 18 6 -0.000001031 0.000001720 0.000000539 19 6 -0.000003117 -0.000005914 -0.000002632 20 6 -0.000001616 -0.000000244 -0.000000302 21 6 -0.000000891 -0.000000045 -0.000000157 22 6 -0.000001400 -0.000001878 -0.000000920 23 6 -0.000002682 -0.000003977 -0.000001865 24 6 -0.000003412 -0.000004197 -0.000002026 25 6 -0.000002920 -0.000002327 -0.000001264 26 6 0.000000199 0.000000861 0.000000378 27 6 -0.000001219 -0.000000860 -0.000000489 28 6 -0.000001397 -0.000000723 -0.000000311 29 6 -0.000000041 0.000001044 0.000000328 30 6 0.000001375 0.000002746 0.000001203 31 6 0.000001383 0.000002670 0.000001240 32 1 0.000006554 -0.000006643 -0.000001775 33 1 0.000006827 0.000000891 0.000001195 34 1 -0.000001320 -0.000001172 -0.000000600 35 1 -0.000000142 0.000004743 0.000001815 36 1 0.000000112 0.000004835 0.000001874 37 1 0.000000148 0.000001528 0.000000620 38 1 -0.000000804 -0.000001717 -0.000000737 39 1 -0.000004416 -0.000005808 -0.000002788 40 1 -0.000003490 -0.000002509 -0.000001385 41 1 -0.000002288 -0.000002238 -0.000001170 42 1 -0.000000182 0.000001066 0.000000390 43 1 0.000002417 0.000004145 0.000001897 44 1 0.000004000 0.000002334 0.000001375 45 1 0.000003119 0.000000086 0.000000433 46 1 -0.000005021 0.000001757 0.000000063 47 1 -0.000004974 0.000005007 0.000001310 48 1 -0.000004217 0.000003491 0.000000819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007401 RMS 0.000002781 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 0.000000030 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= -1.68D-11 DEPred=-2.02D-11 R= 8.33D-01 Trust test= 8.33D-01 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00170 0.00234 0.00318 0.00365 0.00699 Eigenvalues --- 0.00893 0.01154 0.01377 0.01689 0.01763 Eigenvalues --- 0.01804 0.01889 0.01960 0.02112 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02312 0.02319 0.02333 0.02558 Eigenvalues --- 0.02595 0.02662 0.03188 0.03915 0.04718 Eigenvalues --- 0.04865 0.04983 0.05454 0.05460 0.05595 Eigenvalues --- 0.05698 0.05976 0.06010 0.06600 0.07018 Eigenvalues --- 0.07585 0.08442 0.08466 0.09623 0.12787 Eigenvalues --- 0.14820 0.15583 0.15901 0.15905 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16025 Eigenvalues --- 0.16034 0.16086 0.16193 0.16543 0.17177 Eigenvalues --- 0.19161 0.19588 0.21252 0.22055 0.22277 Eigenvalues --- 0.22927 0.22957 0.23169 0.23656 0.24100 Eigenvalues --- 0.24334 0.24687 0.24956 0.25004 0.25065 Eigenvalues --- 0.25367 0.25670 0.25871 0.26650 0.26763 Eigenvalues --- 0.29511 0.30047 0.30514 0.31131 0.32535 Eigenvalues --- 0.33754 0.34733 0.34955 0.34991 0.35054 Eigenvalues --- 0.35126 0.35241 0.35446 0.35855 0.35951 Eigenvalues --- 0.35989 0.36010 0.36053 0.36070 0.36183 Eigenvalues --- 0.36422 0.36496 0.36776 0.37482 0.38909 Eigenvalues --- 0.39268 0.40600 0.41652 0.42447 0.42975 Eigenvalues --- 0.43296 0.43947 0.46098 0.46178 0.47067 Eigenvalues --- 0.47155 0.47388 0.47625 0.48057 0.48361 Eigenvalues --- 0.48842 0.49681 0.50783 0.52180 0.53006 Eigenvalues --- 0.53589 0.53710 0.54617 0.55828 0.60392 Eigenvalues --- 0.63714 0.68707 1.29307 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-2.06182320D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.70453767D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003831 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27145 0.00000 0.00000 0.00000 0.00000 3.27146 R2 3.23498 -0.00000 0.00000 -0.00000 -0.00000 3.23498 R3 2.56207 -0.00000 0.00000 -0.00000 -0.00000 2.56207 R4 2.53989 0.00000 0.00000 0.00000 0.00000 2.53989 R5 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R6 1.83791 0.00000 0.00000 -0.00000 -0.00000 1.83791 R7 2.54863 0.00000 0.00000 -0.00000 -0.00000 2.54863 R8 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R9 2.72579 0.00000 0.00000 0.00000 0.00000 2.72579 R10 2.49241 -0.00000 0.00000 0.00000 0.00000 2.49241 R11 2.56234 0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49187 -0.00000 0.00000 0.00000 0.00000 2.49187 R13 2.45953 -0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60092 -0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19096 -0.00000 0.00000 -0.00000 -0.00000 2.19096 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92501 -0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05480 0.00000 0.00000 0.00000 0.00000 2.05480 R21 2.94839 0.00000 0.00000 -0.00000 -0.00000 2.94839 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05907 0.00000 0.00000 0.00000 0.00000 2.05907 R26 2.05670 0.00000 0.00000 -0.00000 -0.00000 2.05670 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58397 0.00000 0.00000 0.00000 0.00000 2.58397 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 -0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69667 0.00000 0.00000 0.00000 0.00000 2.69667 R33 2.64352 -0.00000 0.00000 0.00000 0.00000 2.64352 R34 2.64236 -0.00000 0.00000 -0.00000 -0.00000 2.64236 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64087 0.00000 0.00000 -0.00000 -0.00000 2.64087 R40 2.61221 0.00000 0.00000 0.00000 0.00000 2.61221 R41 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62874 0.00000 0.00000 -0.00000 -0.00000 2.62874 R44 2.62672 0.00000 0.00000 -0.00000 -0.00000 2.62672 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 -0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85433 -0.00000 0.00000 -0.00000 -0.00000 1.85433 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12737 -0.00000 0.00000 0.00000 0.00000 2.12737 A5 2.23743 -0.00000 0.00000 -0.00000 -0.00000 2.23743 A6 1.78478 -0.00000 0.00000 -0.00000 -0.00000 1.78478 A7 1.78531 -0.00000 0.00000 0.00000 0.00000 1.78531 A8 1.95806 -0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01154 0.00000 0.00000 0.00000 0.00000 2.01154 A10 2.12122 0.00000 0.00000 0.00000 0.00000 2.12122 A11 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13894 0.00000 0.00000 0.00000 0.00000 2.13895 A14 2.21680 0.00000 0.00000 -0.00000 -0.00000 2.21680 A15 1.97138 -0.00000 0.00000 0.00000 0.00000 1.97138 A16 1.87805 0.00000 0.00000 -0.00000 -0.00000 1.87805 A17 1.88557 0.00000 0.00000 0.00000 0.00000 1.88557 A18 1.93271 0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89846 0.00000 0.00000 -0.00000 -0.00000 1.89845 A21 1.91363 -0.00000 0.00000 0.00000 0.00000 1.91363 A22 1.92782 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A23 1.86737 -0.00000 0.00000 0.00000 0.00000 1.86737 A24 1.90082 0.00000 0.00000 0.00000 0.00000 1.90082 A25 1.93953 0.00000 0.00000 -0.00000 -0.00000 1.93953 A26 1.91474 0.00000 0.00000 0.00000 0.00000 1.91474 A27 1.94185 -0.00000 0.00000 -0.00000 -0.00000 1.94185 A28 1.91654 0.00000 0.00000 0.00000 0.00000 1.91655 A29 1.87955 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91611 0.00000 0.00000 -0.00000 -0.00000 1.91611 A31 1.91165 0.00000 0.00000 -0.00000 -0.00000 1.91165 A32 1.89729 -0.00000 0.00000 -0.00000 -0.00000 1.89729 A33 1.91840 -0.00000 0.00000 0.00000 0.00000 1.91840 A34 1.92619 0.00000 0.00000 0.00000 0.00000 1.92619 A35 1.92875 -0.00000 0.00000 -0.00000 -0.00000 1.92875 A36 1.89860 -0.00000 0.00000 0.00000 0.00000 1.89860 A37 1.89715 0.00000 0.00000 0.00000 0.00000 1.89715 A38 1.89412 -0.00000 0.00000 -0.00000 -0.00000 1.89412 A39 1.98586 0.00000 0.00000 -0.00000 -0.00000 1.98586 A40 2.15092 -0.00000 0.00000 -0.00000 -0.00000 2.15091 A41 2.14637 0.00000 0.00000 0.00000 0.00000 2.14637 A42 1.92942 0.00000 0.00000 0.00000 0.00000 1.92942 A43 2.10526 -0.00000 0.00000 -0.00000 -0.00000 2.10526 A44 2.24838 -0.00000 0.00000 0.00000 0.00000 2.24839 A45 1.98930 -0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08563 0.00000 0.00000 0.00000 0.00000 2.08563 A47 2.20822 -0.00000 0.00000 -0.00000 -0.00000 2.20822 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.09200 0.00000 0.00000 0.00000 0.00000 2.09200 A50 2.07558 -0.00000 0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09869 0.00000 0.00000 0.00000 0.00000 2.09869 A53 2.07607 -0.00000 0.00000 -0.00000 -0.00000 2.07607 A54 2.08995 0.00000 0.00000 0.00000 0.00000 2.08995 A55 2.09985 -0.00000 0.00000 -0.00000 -0.00000 2.09985 A56 2.09336 -0.00000 0.00000 -0.00000 -0.00000 2.09336 A57 2.09376 0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09498 0.00000 0.00000 0.00000 0.00000 2.09498 A59 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-0.00000 2.12063 A78 2.07782 0.00000 0.00000 0.00000 0.00000 2.07782 A79 2.12174 -0.00000 0.00000 -0.00000 -0.00000 2.12174 A80 2.08362 -0.00000 0.00000 -0.00000 -0.00000 2.08362 A81 2.07383 0.00000 0.00000 -0.00000 -0.00000 2.07383 A82 2.05767 -0.00000 0.00000 0.00000 0.00000 2.05767 A83 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 A85 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D1 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D2 3.13292 -0.00000 0.00000 -0.00001 -0.00001 3.13291 D3 0.00533 0.00000 0.00000 0.00000 0.00000 0.00533 D4 -3.12095 -0.00000 0.00000 -0.00000 -0.00000 -3.12095 D5 1.24345 -0.00000 0.00000 -0.00002 -0.00002 1.24344 D6 -0.85139 0.00000 0.00000 -0.00002 -0.00002 -0.85140 D7 -2.93463 -0.00000 0.00000 -0.00002 -0.00002 -2.93464 D8 0.00645 -0.00000 0.00000 -0.00000 -0.00000 0.00645 D9 3.07608 -0.00000 0.00000 -0.00000 -0.00000 3.07608 D10 -0.00818 0.00000 0.00000 0.00000 0.00000 -0.00818 D11 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0.00000 0.00000 0.00000 3.12265 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 0.00000 0.00000 -0.01617 D124 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 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 0.000038 0.000004 NO Predicted change in Energy=-1.568219D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902578 8.103120 6.706881 2 9 0 -1.698121 11.030785 3.033338 3 9 0 2.321034 9.169918 -0.074349 4 8 0 1.177340 8.315319 4.492174 5 7 0 1.079690 11.286602 4.980814 6 7 0 2.365420 11.070282 5.325824 7 7 0 2.158767 13.024914 4.211951 8 7 0 -0.480472 7.326292 6.511771 9 7 0 3.576961 4.015004 12.028697 10 6 0 2.968364 12.139999 4.844434 11 6 0 0.977437 12.448237 4.315470 12 6 0 0.046932 10.313766 5.240818 13 6 0 0.063494 9.133597 4.239440 14 6 0 -1.258094 8.319204 4.395838 15 6 0 -1.262422 7.089524 3.487056 16 6 0 -1.427850 7.895329 5.824280 17 6 0 -2.170527 7.374833 8.072249 18 6 0 -0.877191 7.027844 7.795467 19 6 0 2.820682 4.525164 11.313151 20 6 0 0.069108 6.385339 8.712505 21 6 0 -0.209317 6.270886 10.078624 22 6 0 0.686403 5.659979 10.934120 23 6 0 1.889787 5.153229 10.432612 24 6 0 2.181304 5.264762 9.070424 25 6 0 1.275661 5.875410 8.223235 26 6 0 0.192689 9.629686 2.811838 27 6 0 1.221286 9.171726 1.994928 28 6 0 1.317600 9.628089 0.693552 29 6 0 0.423881 10.533488 0.153345 30 6 0 -0.604494 11.000377 0.960175 31 6 0 -0.698077 10.542397 2.259026 32 1 0 4.029035 12.289360 4.960788 33 1 0 0.037744 12.824098 3.946472 34 1 0 0.992101 7.854226 5.328234 35 1 0 -2.085124 8.975000 4.125270 36 1 0 -2.727367 7.232178 8.981967 37 1 0 -1.127475 6.672784 10.482543 38 1 0 0.464569 5.578171 11.988075 39 1 0 3.110576 4.872141 8.684029 40 1 0 1.494824 5.956535 7.169180 41 1 0 1.937698 8.464911 2.381610 42 1 0 0.534343 10.864955 -0.868182 43 1 0 -1.329088 11.713565 0.596368 44 1 0 -0.907538 10.831491 5.209379 45 1 0 0.199124 9.920970 6.243256 46 1 0 -0.411958 6.452171 3.721620 47 1 0 -2.177917 6.518000 3.627576 48 1 0 -1.197603 7.387354 2.442084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849418 0.000000 3 F 8.626081 5.410560 0.000000 4 O 4.647116 4.215476 4.784507 0.000000 5 N 5.382594 3.402108 5.619249 3.012777 0.000000 6 N 6.201868 4.665771 5.724965 3.113892 1.348676 7 N 7.487719 4.499029 5.767122 4.818922 2.185701 8 N 2.551103 5.225461 7.390830 2.793795 4.523493 9 N 9.328389 12.568380 13.214924 9.002781 10.430012 10 C 7.364310 5.127038 5.782288 4.237928 2.077012 11 C 6.297095 3.288107 5.641201 4.141521 1.342585 12 C 3.966851 2.903842 5.893295 2.414970 1.442428 13 C 3.993461 2.856098 4.868940 1.405029 2.493535 14 C 2.844634 3.066383 5.789339 2.437342 3.822679 15 C 3.752967 3.991145 5.463772 2.909515 5.033117 16 C 1.731180 4.206363 7.104403 2.955997 4.301154 17 C 1.711879 6.243379 9.474361 4.990959 5.951707 18 C 2.538391 6.274977 8.760772 4.097614 5.467053 19 C 8.171609 11.458534 12.308474 7.974433 9.425847 20 C 3.975452 7.546934 9.488617 4.771184 6.242529 21 C 4.688218 8.631874 10.857713 6.108270 7.266816 22 C 6.059642 9.846516 11.669536 6.985021 8.200939 23 C 6.749051 10.107820 11.256820 6.767215 8.246007 24 C 6.283985 9.205617 9.944679 5.592336 7.362134 25 C 4.971891 7.896601 8.988687 4.459108 6.311315 26 C 5.204080 2.363748 3.615427 2.349602 2.869947 27 C 6.352218 3.613493 2.343365 2.640379 3.661729 28 C 7.503037 4.066538 1.344051 4.021513 4.603029 29 C 7.740856 3.611725 2.347415 4.930862 4.929677 30 C 6.833733 2.344130 3.602713 4.781159 4.368516 31 C 5.531122 1.355791 4.055043 3.669335 3.335030 32 H 8.283761 6.172471 6.164478 4.913732 3.115215 33 H 6.209105 2.657634 5.893510 4.682474 2.125890 34 H 4.138978 4.753354 5.717081 0.972583 3.451025 35 H 2.844841 2.359733 6.090076 3.348652 4.011421 36 H 2.442387 7.132668 10.547893 6.047990 6.851369 37 H 4.410496 8.649189 11.383140 6.625302 7.511852 38 H 6.753078 10.704932 12.721996 8.011777 9.059044 39 H 7.106783 9.642758 9.787924 5.758865 7.680079 40 H 4.915149 7.283413 7.967256 3.582041 5.776755 41 H 6.501318 4.497515 2.583741 2.248333 3.931154 42 H 8.764801 4.498139 2.587584 5.970553 5.889477 43 H 7.269769 2.557575 4.499266 5.745220 5.020744 44 H 3.696850 2.323768 6.411107 3.345478 2.051448 45 H 3.624924 3.890348 6.706617 2.569302 2.057694 46 H 4.223814 4.805378 5.409692 2.567283 5.213665 47 H 3.538342 4.576959 6.401365 3.903285 5.931510 48 H 4.648414 3.724874 4.678758 3.271749 5.180284 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850055 6.687978 0.000000 9 N 9.806797 12.012130 7.606830 0.000000 10 C 1.318929 1.355934 6.151932 10.862760 0.000000 11 C 2.201379 1.318640 5.760518 11.720529 2.082932 12 C 2.440272 3.587302 3.289146 9.910137 3.467998 13 C 3.198412 4.419645 2.953937 9.960772 4.224066 14 C 4.643614 5.818286 2.463279 10.008218 5.715125 15 C 5.691111 6.889039 3.133114 10.287465 6.726762 16 C 4.971688 6.463441 1.301527 8.865655 6.189024 17 C 6.463281 8.097413 2.300812 7.744389 7.715815 18 C 5.740641 7.617314 1.376348 6.843750 7.044928 19 C 8.882224 11.095536 6.465074 1.159408 9.992588 20 C 6.220236 8.288885 2.455741 5.377792 7.515568 21 C 7.228594 9.254327 3.729591 4.819511 8.481797 22 C 7.971414 10.079567 4.867788 3.501338 9.180537 23 C 7.830519 10.036553 5.070831 2.586426 9.011438 24 C 6.910860 9.155612 4.228671 3.501590 8.108473 25 C 6.047252 8.245343 2.849240 4.820647 7.316188 26 C 3.621629 4.165735 4.410021 11.310546 4.258813 27 C 4.001053 4.543250 5.167541 11.524648 4.470192 28 C 4.963446 4.962369 6.510223 12.849006 5.124894 29 C 5.550879 5.068462 7.178686 13.908865 5.573292 30 C 5.280546 4.723177 6.658416 13.740166 5.399215 31 C 4.366798 4.258916 5.336340 12.503171 4.762296 32 H 2.094521 2.144691 6.882823 10.891495 1.077437 33 H 3.224369 2.146985 6.088939 12.467900 3.140519 34 H 3.497002 5.416937 1.961618 8.143545 4.744209 35 H 5.063484 5.866849 3.314896 10.914437 6.006010 36 H 7.350843 8.954504 3.340548 7.705669 8.581797 37 H 7.624307 9.511533 4.075870 5.620152 8.857461 38 H 8.840934 10.899193 5.825714 3.483120 10.017893 39 H 7.088706 9.347359 4.861810 3.484107 8.220977 40 H 5.505116 7.690774 2.492030 5.632028 6.768381 41 H 3.954655 4.918601 4.919577 10.749658 4.542471 42 H 6.462253 5.754296 8.247163 14.916730 6.339099 43 H 6.035806 5.192033 7.413521 14.629945 6.057723 44 H 3.283722 3.899768 3.763646 10.633828 4.107066 45 H 2.618289 4.195339 2.695609 8.930932 3.814378 46 H 5.622654 7.074602 2.924675 9.531987 6.711086 47 H 6.652009 7.841444 3.442853 10.486299 7.718279 48 H 5.880055 6.795567 4.132839 11.228195 6.761228 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439173 1.547847 0.000000 14 C 4.696059 2.528905 1.560222 0.000000 15 C 5.866775 3.896900 2.549975 1.529058 0.000000 16 C 5.365714 2.892101 2.503824 1.499645 2.477762 17 C 7.054254 4.644508 4.772267 3.903892 4.682953 18 C 6.703035 4.263510 4.238445 3.656525 4.326039 19 C 10.730339 8.835996 8.881280 8.881462 9.192140 20 C 7.544383 5.242675 5.249883 4.912730 5.438214 21 C 8.531237 6.309906 6.508888 6.131036 6.725175 22 C 9.485340 7.381080 7.567878 7.321317 7.829449 23 C 9.563940 7.548642 7.585121 7.508342 7.869334 24 C 8.698344 6.686843 6.541515 6.558264 6.809038 25 C 7.652556 5.486674 5.287320 5.200097 5.508841 26 C 3.289524 2.527678 1.516853 2.516186 3.004280 27 C 4.022425 3.635817 2.525820 3.555065 3.568027 28 C 4.602960 4.770993 3.793498 4.696201 4.572143 29 C 4.614756 5.106148 4.334252 5.072557 5.081155 30 C 3.982061 4.384027 3.832056 4.406774 4.702422 31 C 3.266273 3.081946 2.546909 3.134034 3.707948 32 H 3.123128 4.454047 5.119052 6.635890 7.563710 33 H 1.077244 2.824391 3.702201 4.709055 5.898037 34 H 4.704343 2.636346 1.919524 2.479706 3.009582 35 H 4.634526 2.753616 2.157486 1.089612 2.153875 36 H 7.918904 5.584722 5.822016 4.936899 5.688625 37 H 8.707428 6.489350 6.815449 6.306801 7.009188 38 H 10.311630 8.253834 8.534827 8.253660 8.805340 39 H 9.001768 7.131122 6.870160 7.025391 7.144819 40 H 7.110102 4.980003 4.552561 4.566420 4.737521 41 H 4.530872 3.894654 2.722373 3.780401 3.654377 42 H 5.438139 6.153150 5.413603 6.115847 6.037412 43 H 4.437513 5.042200 4.676268 5.095360 5.453648 44 H 2.639332 1.086296 2.183238 2.663892 4.134568 45 H 3.272493 1.087351 2.157227 2.846417 4.213056 46 H 6.183517 4.174980 2.772046 2.157853 1.088361 47 H 6.752567 4.686186 3.498521 2.163478 1.088354 48 H 5.818326 4.236232 2.805391 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715941 6.598199 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218385 0.000000 21 C 4.714137 3.015060 2.496367 3.708436 1.398893 22 C 5.964672 4.392388 3.763910 2.446757 2.417182 23 C 6.305756 5.195478 4.257333 1.427018 2.791368 24 C 5.521171 4.938339 3.753447 2.446555 2.417678 25 C 4.140535 3.761287 2.479085 3.709156 1.398279 26 C 3.835226 6.192018 5.722831 10.258402 6.734905 27 C 4.828152 7.187980 6.530397 10.534604 7.363240 28 C 6.071600 8.466958 7.874997 11.877499 8.739438 29 C 6.522905 8.911627 8.507899 12.899065 9.517994 30 C 5.829130 8.135025 7.910537 12.682441 9.047151 31 C 4.500064 6.781971 6.560209 11.426545 7.714733 32 H 7.059088 8.501079 7.732400 10.104225 8.038275 33 H 5.474203 7.182826 7.017722 11.440498 8.010847 34 H 2.470610 4.214458 3.203810 7.088413 3.803004 35 H 2.117625 4.259868 4.326762 9.774129 5.691203 36 H 3.478433 1.076107 2.207416 6.598727 2.934284 37 H 4.825376 2.718519 2.721963 4.570572 2.155799 38 H 6.851485 5.050290 4.634634 2.667511 3.396656 39 H 6.157528 5.876036 4.619403 2.667716 3.397221 40 H 3.756288 4.032605 2.677012 4.580308 2.144386 41 H 4.848022 7.102758 6.268861 9.801719 6.920729 42 H 7.580101 9.971388 9.579909 13.921392 10.586452 43 H 6.474545 8.684550 8.601582 13.555188 9.809007 44 H 3.044647 4.662579 4.599619 9.535481 5.744039 45 H 2.631693 3.929793 3.455140 7.854370 4.314485 46 H 2.745164 4.782452 4.140540 8.473173 5.014462 47 H 2.699101 4.526515 4.395811 9.382189 5.560866 48 H 3.427872 5.713624 5.375000 10.150595 6.475089 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421629 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015569 9.053938 8.999723 7.885243 6.674627 27 C 8.706759 9.619128 9.369617 8.139327 7.047018 28 C 10.083743 11.000615 10.733176 9.484545 8.413114 29 C 10.820438 11.834065 11.694417 10.505346 9.356620 30 C 10.279609 11.387091 11.407789 10.316690 9.085830 31 C 8.923610 10.050475 10.126583 9.085120 7.826123 32 H 8.965373 9.529038 9.243463 8.345549 7.704764 33 H 8.978247 10.028588 10.214808 9.380474 8.252721 34 H 5.149425 6.027780 5.844305 4.703564 3.518118 35 H 6.802449 8.064190 8.377853 7.511513 6.139678 36 H 2.909866 4.235155 5.267307 5.289008 4.294267 37 H 1.080595 2.125993 3.378670 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399719 3.862673 39 H 3.863039 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286583 9.087288 8.705640 7.418931 6.424048 42 H 11.895002 12.899970 12.734559 11.526081 10.397066 43 H 10.990442 12.148136 12.253606 11.212472 9.951777 44 H 6.707919 7.877679 8.206695 7.445608 6.197775 45 H 5.310366 6.355917 6.568136 5.796740 4.630962 46 H 6.362817 7.338537 7.212676 6.061737 4.842029 47 H 6.749258 7.894689 8.044709 7.085056 5.784480 48 H 7.780743 8.868370 8.852787 7.736750 6.467203 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390002 2.373277 2.711019 2.385951 1.380404 32 H 5.139008 5.138037 5.713453 6.260329 6.255875 33 H 3.393475 4.306869 4.736454 4.447900 3.557584 34 H 3.181755 3.591554 4.973210 5.854980 5.614919 35 H 2.709640 3.938198 4.876653 4.949765 4.038841 36 H 7.235003 8.256659 9.528902 9.938489 9.113454 37 H 8.326213 9.154288 10.513637 11.135711 10.472681 38 H 10.034542 10.646561 12.028955 12.830341 12.335226 39 H 8.101292 8.173122 9.470034 10.584977 10.536363 40 H 5.845856 6.097964 7.446172 8.444960 8.270382 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140641 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898799 4.197547 5.176110 5.236885 4.263343 45 H 3.443765 4.433336 5.668861 6.124761 5.451776 46 H 3.360045 3.611776 4.716675 5.485285 5.324361 47 H 3.995972 4.611114 5.522661 5.913017 5.448154 48 H 2.664148 3.038907 3.795327 4.214937 3.949907 31 32 33 34 35 31 C 0.000000 32 H 5.718128 0.000000 33 H 2.931735 4.152732 0.000000 34 H 4.416220 5.387801 5.245921 0.000000 35 H 2.804193 7.004713 4.399329 3.488921 0.000000 36 H 7.763601 9.348473 8.016958 5.250824 5.199751 37 H 9.098600 9.414101 9.050780 5.696956 6.828778 38 H 10.984065 10.350278 10.832960 7.057776 8.936615 39 H 9.377543 8.349924 9.752967 4.964084 8.038099 40 H 7.067430 7.169651 7.724788 2.691291 5.585029 41 H 3.358316 5.064806 5.006109 3.154312 4.414027 42 H 3.376734 6.943968 5.221661 6.904318 5.947108 43 H 2.129375 6.934637 3.784800 6.532455 4.530394 44 H 2.971874 5.153342 2.541452 3.533674 2.451236 45 H 4.131008 4.682117 3.705322 2.395309 3.255535 46 H 4.353274 7.438463 6.391733 2.553106 3.054028 47 H 4.500958 8.579761 6.691616 3.837545 2.508617 48 H 3.199583 7.595478 5.774726 3.652757 2.478191 36 37 38 39 40 36 H 0.000000 37 H 2.263693 0.000000 38 H 4.686245 2.449370 0.000000 39 H 6.303977 4.943485 4.291451 0.000000 40 H 4.768685 4.285772 4.942301 2.466036 0.000000 41 H 8.176012 8.844893 10.138420 7.348751 5.422999 42 H 10.993691 12.213717 13.901018 11.567002 9.466483 43 H 9.610217 11.098944 13.062590 11.485903 9.182577 44 H 5.522612 6.719335 8.685089 7.983250 5.777313 45 H 4.826436 5.502920 7.206478 6.318592 4.272344 46 H 5.800067 6.802258 8.358616 6.287309 3.970786 47 H 5.429682 6.936711 8.818388 7.499650 5.132956 48 H 6.718208 8.072454 9.857074 7.990531 5.625109 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657504 6.246350 4.715467 0.000000 45 H 4.478287 7.181645 6.118510 1.767101 0.000000 46 H 3.371592 6.436958 6.187939 4.651609 4.331816 47 H 4.720295 6.816466 6.074752 4.766777 4.906354 48 H 3.315856 5.104038 4.705322 4.427656 4.776920 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389123 0.0704132 0.0657428 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6406730119 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6008211682 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= 0.000019 -0.000016 0.000017 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 221. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1270 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1665. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3007 1519. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000116 0.000005668 0.000002219 2 9 0.000002883 0.000004299 0.000001993 3 9 -0.000002719 -0.000002393 -0.000001252 4 8 -0.000001009 -0.000001362 -0.000000621 5 7 0.000004469 -0.000001360 0.000000218 6 7 0.000004583 -0.000003679 -0.000000845 7 7 0.000007515 -0.000003127 -0.000000275 8 7 -0.000001446 0.000001246 0.000000290 9 7 -0.000003626 -0.000007463 -0.000003300 10 6 0.000006179 -0.000004480 -0.000001062 11 6 0.000006478 -0.000001015 0.000000327 12 6 0.000003106 0.000000615 0.000000619 13 6 0.000000166 0.000000950 0.000000361 14 6 -0.000001064 0.000003133 0.000001048 15 6 -0.000004015 0.000003361 0.000000790 16 6 -0.000000925 0.000003153 0.000001106 17 6 -0.000000193 0.000004028 0.000001549 18 6 -0.000001159 0.000001662 0.000000533 19 6 -0.000003195 -0.000005845 -0.000002670 20 6 -0.000001645 -0.000000227 -0.000000333 21 6 -0.000000831 -0.000000054 -0.000000103 22 6 -0.000001390 -0.000001861 -0.000000894 23 6 -0.000002712 -0.000003966 -0.000001818 24 6 -0.000003463 -0.000004199 -0.000002084 25 6 -0.000002902 -0.000002369 -0.000001254 26 6 0.000000132 0.000000830 0.000000340 27 6 -0.000001271 -0.000000843 -0.000000449 28 6 -0.000001404 -0.000000650 -0.000000542 29 6 -0.000000028 0.000001005 0.000000430 30 6 0.000001372 0.000002706 0.000001265 31 6 0.000001484 0.000002557 0.000001106 32 1 0.000006522 -0.000006673 -0.000001741 33 1 0.000006805 0.000000898 0.000001168 34 1 -0.000001338 -0.000001173 -0.000000653 35 1 -0.000000102 0.000004719 0.000001818 36 1 0.000000123 0.000004808 0.000001866 37 1 0.000000147 0.000001568 0.000000619 38 1 -0.000000785 -0.000001700 -0.000000776 39 1 -0.000004412 -0.000005839 -0.000002789 40 1 -0.000003504 -0.000002528 -0.000001403 41 1 -0.000002257 -0.000002254 -0.000001118 42 1 -0.000000170 0.000001054 0.000000406 43 1 0.000002405 0.000004153 0.000001888 44 1 0.000004136 0.000002325 0.000001443 45 1 0.000003141 0.000000048 0.000000379 46 1 -0.000005031 0.000001769 0.000000055 47 1 -0.000004965 0.000005030 0.000001327 48 1 -0.000004200 0.000003478 0.000000820 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007515 RMS 0.000002782 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 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= 1.77D-11 DEPred=-1.57D-11 R=-1.13D+00 Trust test=-1.13D+00 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00232 0.00233 0.00304 0.00347 0.00700 Eigenvalues --- 0.00895 0.01149 0.01374 0.01688 0.01758 Eigenvalues --- 0.01797 0.01882 0.01958 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02241 Eigenvalues --- 0.02253 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02312 0.02319 0.02333 0.02554 Eigenvalues --- 0.02583 0.02641 0.03189 0.03912 0.04716 Eigenvalues --- 0.04838 0.04976 0.05437 0.05456 0.05591 Eigenvalues --- 0.05697 0.05966 0.05992 0.06595 0.06892 Eigenvalues --- 0.07577 0.08443 0.08465 0.09614 0.12784 Eigenvalues --- 0.14769 0.15577 0.15899 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16025 Eigenvalues --- 0.16033 0.16086 0.16193 0.16546 0.17190 Eigenvalues --- 0.19163 0.19584 0.21234 0.22055 0.22259 Eigenvalues --- 0.22883 0.22958 0.23169 0.23655 0.24098 Eigenvalues --- 0.24328 0.24686 0.24955 0.25004 0.25060 Eigenvalues --- 0.25347 0.25661 0.25873 0.26622 0.26684 Eigenvalues --- 0.29497 0.30050 0.30474 0.31123 0.32515 Eigenvalues --- 0.33739 0.34730 0.34953 0.34989 0.35054 Eigenvalues --- 0.35118 0.35240 0.35446 0.35855 0.35950 Eigenvalues --- 0.35989 0.36010 0.36053 0.36068 0.36180 Eigenvalues --- 0.36417 0.36496 0.36771 0.37468 0.38889 Eigenvalues --- 0.39229 0.40576 0.41645 0.42448 0.42969 Eigenvalues --- 0.43239 0.43950 0.46087 0.46179 0.47073 Eigenvalues --- 0.47151 0.47386 0.47625 0.48058 0.48360 Eigenvalues --- 0.48841 0.49674 0.50779 0.52168 0.52987 Eigenvalues --- 0.53575 0.53705 0.54619 0.55803 0.60387 Eigenvalues --- 0.63687 0.68682 1.29283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-4.78694830D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.31745084D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004778 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 0.00000 0.00000 -0.00000 -0.00000 3.27146 R2 3.23498 0.00000 0.00000 0.00000 0.00000 3.23498 R3 2.56207 0.00000 0.00000 0.00000 0.00000 2.56207 R4 2.53989 -0.00000 0.00000 -0.00000 -0.00000 2.53989 R5 2.65512 0.00000 0.00000 -0.00000 -0.00000 2.65512 R6 1.83791 -0.00000 0.00000 0.00000 0.00000 1.83791 R7 2.54863 0.00000 0.00000 0.00000 0.00000 2.54863 R8 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R9 2.72579 -0.00000 0.00000 -0.00000 -0.00000 2.72579 R10 2.49241 0.00000 0.00000 0.00000 0.00000 2.49241 R11 2.56234 -0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49187 0.00000 0.00000 -0.00000 -0.00000 2.49187 R13 2.45953 -0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19096 0.00000 0.00000 0.00000 0.00000 2.19096 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92501 0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05480 -0.00000 0.00000 -0.00000 -0.00000 2.05480 R21 2.94839 -0.00000 0.00000 0.00000 0.00000 2.94839 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05907 -0.00000 0.00000 -0.00000 -0.00000 2.05907 R26 2.05670 -0.00000 0.00000 0.00000 0.00000 2.05670 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58397 -0.00000 0.00000 -0.00000 -0.00000 2.58397 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69667 0.00000 0.00000 -0.00000 -0.00000 2.69667 R33 2.64352 0.00000 0.00000 -0.00000 -0.00000 2.64352 R34 2.64236 -0.00000 0.00000 0.00000 0.00000 2.64236 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64087 0.00000 0.00000 0.00000 0.00000 2.64087 R40 2.61221 -0.00000 0.00000 -0.00000 -0.00000 2.61221 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62874 -0.00000 0.00000 0.00000 0.00000 2.62874 R44 2.62672 -0.00000 0.00000 0.00000 0.00000 2.62672 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85433 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000244 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-3.098828D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902558 8.103168 6.706900 2 9 0 -1.698143 11.030765 3.033307 3 9 0 2.321060 9.169918 -0.074330 4 8 0 1.177346 8.315354 4.492194 5 7 0 1.079662 11.286627 4.980821 6 7 0 2.365379 11.070331 5.325893 7 7 0 2.158755 13.024925 4.211948 8 7 0 -0.480471 7.326288 6.511769 9 7 0 3.576951 4.014933 12.028660 10 6 0 2.968334 12.140039 4.844495 11 6 0 0.977427 12.448240 4.315435 12 6 0 0.046903 10.313789 5.240812 13 6 0 0.063490 9.133613 4.239444 14 6 0 -1.258089 8.319203 4.395839 15 6 0 -1.262394 7.089515 3.487068 16 6 0 -1.427845 7.895338 5.824284 17 6 0 -2.170507 7.374879 8.072267 18 6 0 -0.877181 7.027860 7.795473 19 6 0 2.820676 4.525109 11.313122 20 6 0 0.069115 6.385340 8.712503 21 6 0 -0.209281 6.270931 10.078632 22 6 0 0.686435 5.660007 10.934119 23 6 0 1.889785 5.153194 10.432593 24 6 0 2.181272 5.264682 9.070394 25 6 0 1.275634 5.875348 8.223214 26 6 0 0.192689 9.629690 2.811837 27 6 0 1.221297 9.171734 1.994940 28 6 0 1.317614 9.628084 0.693559 29 6 0 0.423887 10.533464 0.153336 30 6 0 -0.604501 11.000347 0.960153 31 6 0 -0.698087 10.542381 2.259008 32 1 0 4.028998 12.289415 4.960890 33 1 0 0.037745 12.824079 3.946386 34 1 0 0.992102 7.854253 5.328249 35 1 0 -2.085125 8.974986 4.125261 36 1 0 -2.727339 7.232240 8.981992 37 1 0 -1.127411 6.672879 10.482564 38 1 0 0.464625 5.578233 11.988082 39 1 0 3.110518 4.872012 8.683986 40 1 0 1.494772 5.956440 7.169151 41 1 0 1.937717 8.464934 2.381635 42 1 0 0.534351 10.864921 -0.868194 43 1 0 -1.329103 11.713521 0.596333 44 1 0 -0.907568 10.831508 5.209354 45 1 0 0.199081 9.921001 6.243255 46 1 0 -0.411922 6.452176 3.721642 47 1 0 -2.177882 6.517981 3.627586 48 1 0 -1.197572 7.387338 2.442093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849405 0.000000 3 F 8.626078 5.410560 0.000000 4 O 4.647103 4.215477 4.784506 0.000000 5 N 5.382549 3.402128 5.619259 3.012766 0.000000 6 N 6.201806 4.665804 5.725027 3.113900 1.348677 7 N 7.487681 4.499058 5.767113 4.818896 2.185701 8 N 2.551103 5.225474 7.390822 2.793796 4.523506 9 N 9.328388 12.568409 13.214897 9.002780 10.430054 10 C 7.364255 5.127075 5.782337 4.237920 2.077012 11 C 6.297066 3.288124 5.641168 4.141492 1.342585 12 C 3.966810 2.903845 5.893298 2.414969 1.442428 13 C 3.993445 2.856099 4.868940 1.405029 2.493534 14 C 2.844636 3.066384 5.789338 2.437343 3.822680 15 C 3.752993 3.991144 5.463769 2.909518 5.033117 16 C 1.731179 4.206366 7.104400 2.955994 4.301147 17 C 1.711879 6.243376 9.474354 4.990946 5.951673 18 C 2.538391 6.274986 8.760762 4.097606 5.467046 19 C 8.171608 11.458561 12.308449 7.974430 9.425884 20 C 3.975452 7.546949 9.488602 4.771178 6.242538 21 C 4.688220 8.631879 10.857687 6.108247 7.266791 22 C 6.059644 9.846526 11.669508 6.985002 8.200929 23 C 6.749051 10.107843 11.256797 6.767212 8.246037 24 C 6.283982 9.205650 9.944666 5.592350 7.362199 25 C 4.971888 7.896632 8.988678 4.459125 6.311375 26 C 5.204069 2.363748 3.615427 2.349602 2.869956 27 C 6.352211 3.613493 2.343365 2.640378 3.661737 28 C 7.503032 4.066538 1.344051 4.021512 4.603042 29 C 7.740851 3.611724 2.347415 4.930862 4.929696 30 C 6.833726 2.344130 3.602712 4.781159 4.368538 31 C 5.531112 1.355791 4.055043 3.669335 3.335049 32 H 8.283700 6.172513 6.164556 4.913731 3.115215 33 H 6.209092 2.657629 5.893435 4.682435 2.125889 34 H 4.138963 4.753357 5.717076 0.972583 3.451023 35 H 2.844842 2.359735 6.090076 3.348653 4.011426 36 H 2.442388 7.132663 10.547885 6.047974 6.851327 37 H 4.410499 8.649180 11.383108 6.625266 7.511792 38 H 6.753081 10.704936 12.721962 8.011750 9.059014 39 H 7.106780 9.642802 9.787917 5.758895 7.680175 40 H 4.915143 7.283453 7.967258 3.582085 5.776850 41 H 6.501312 4.497515 2.583741 2.248332 3.931154 42 H 8.764798 4.498138 2.587583 5.970553 5.889497 43 H 7.269762 2.557575 4.499266 5.745220 5.020768 44 H 3.696819 2.323766 6.411103 3.345478 2.051449 45 H 3.624865 3.890347 6.706624 2.569304 2.057692 46 H 4.223838 4.805377 5.409687 2.567286 5.213662 47 H 3.538383 4.576958 6.401362 3.903288 5.931511 48 H 4.648437 3.724872 4.678755 3.271752 5.180288 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850054 6.687986 0.000000 9 N 9.806816 12.012170 7.606827 0.000000 10 C 1.318929 1.355934 6.151931 10.862780 0.000000 11 C 2.201379 1.318640 5.760533 11.720582 2.082931 12 C 2.440272 3.587302 3.289167 9.910182 3.467998 13 C 3.198428 4.419638 2.953944 9.960783 4.224074 14 C 4.643622 5.818286 2.463277 10.008212 5.715131 15 C 5.691126 6.889035 3.133096 10.287425 6.726772 16 C 4.971673 6.463435 1.301527 8.865653 6.189011 17 C 6.463219 8.097382 2.300812 7.744388 7.715759 18 C 5.740609 7.617305 1.376347 6.843749 7.044900 19 C 8.882237 11.095570 6.465072 1.159408 9.992602 20 C 6.220217 8.288889 2.455739 5.377791 7.515552 21 C 7.228529 9.254297 3.729588 4.819511 8.481736 22 C 7.971365 10.079550 4.867785 3.501339 9.180490 23 C 7.830523 10.036579 5.070829 2.586426 9.011443 24 C 6.910915 9.155675 4.228670 3.501590 8.108527 25 C 6.047302 8.245399 2.849240 4.820646 7.316237 26 C 3.621672 4.165735 4.410023 11.310550 4.258845 27 C 4.001105 4.543240 5.167537 11.524637 4.470228 28 C 4.963507 4.962369 6.510219 12.848992 5.124946 29 C 5.550943 5.068479 7.178685 13.908860 5.573354 30 C 5.280603 4.723205 6.658419 13.740175 5.399274 31 C 4.366845 4.258937 5.336346 12.503185 4.762341 32 H 2.094521 2.144691 6.882816 10.891500 1.077437 33 H 3.224369 2.146985 6.088961 12.467967 3.140519 34 H 3.497006 5.416923 1.961616 8.143546 4.744204 35 H 5.063495 5.866859 3.314897 10.914438 6.006022 36 H 7.350768 8.954465 3.340548 7.705668 8.581728 37 H 7.624199 9.511466 4.075866 5.620153 8.857357 38 H 8.840858 10.899154 5.825710 3.483120 10.017818 39 H 7.088806 9.347458 4.861809 3.484106 8.221078 40 H 5.505219 7.690865 2.492031 5.632029 6.768479 41 H 3.954699 4.918579 4.919569 10.749637 4.542494 42 H 6.462319 5.754315 8.247160 14.916722 6.339166 43 H 6.035862 5.192071 7.413526 14.629960 6.057785 44 H 3.283718 3.899773 3.763678 10.633887 4.107066 45 H 2.618275 4.195340 2.695631 8.930989 3.814370 46 H 5.622667 7.074589 2.924651 9.531936 6.711089 47 H 6.652019 7.841442 3.442830 10.486248 7.718286 48 H 5.880082 6.795565 4.132823 11.228154 6.761248 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439157 1.547847 0.000000 14 C 4.696055 2.528904 1.560222 0.000000 15 C 5.866764 3.896899 2.549975 1.529057 0.000000 16 C 5.365713 2.892098 2.503822 1.499645 2.477763 17 C 7.054237 4.644485 4.772256 3.903893 4.682965 18 C 6.703040 4.263514 4.238443 3.656524 4.326031 19 C 10.730386 8.836039 8.881290 8.881456 9.192103 20 C 7.544402 5.242695 5.249886 4.912727 5.438194 21 C 8.531228 6.309900 6.508876 6.131032 6.725166 22 C 9.485344 7.381086 7.567871 7.321311 7.829432 23 C 9.563980 7.548678 7.585129 7.508336 7.869301 24 C 8.698412 6.686906 6.541537 6.558259 6.808993 25 C 7.652618 5.486735 5.287344 5.200093 5.508799 26 C 3.289505 2.527679 1.516853 2.516186 3.004278 27 C 4.022395 3.635818 2.525820 3.555064 3.568025 28 C 4.602933 4.770996 3.793498 4.696200 4.572140 29 C 4.614742 5.106151 4.334252 5.072556 5.081150 30 C 3.982060 4.384031 3.832056 4.406773 4.702417 31 C 3.266272 3.081950 2.546910 3.134034 3.707945 32 H 3.123128 4.454046 5.119064 6.635898 7.563725 33 H 1.077244 2.824390 3.702173 4.709044 5.898013 34 H 4.704330 2.636354 1.919526 2.479702 3.009572 35 H 4.634531 2.753615 2.157487 1.089612 2.153875 36 H 7.918882 5.584693 5.822002 4.936900 5.688640 37 H 8.707388 6.489314 6.815424 6.306796 7.009192 38 H 10.311618 8.253826 8.534813 8.253654 8.805329 39 H 9.001863 7.131207 6.870195 7.025386 7.144763 40 H 7.110190 4.980091 4.552602 4.566415 4.737464 41 H 4.530835 3.894654 2.722372 3.780401 3.654376 42 H 5.438127 6.153154 5.413603 6.115846 6.037407 43 H 4.437523 5.042204 4.676269 5.095359 5.453643 44 H 2.639340 1.086296 2.183238 2.663897 4.134572 45 H 3.272499 1.087351 2.157227 2.846409 4.213050 46 H 6.183499 4.174979 2.772046 2.157853 1.088361 47 H 6.752561 4.686185 3.498521 2.163477 1.088354 48 H 5.818312 4.236232 2.805392 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715939 6.598199 5.684343 0.000000 20 C 3.586473 2.530809 1.466033 4.218384 0.000000 21 C 4.714135 3.015063 2.496367 3.708436 1.398893 22 C 5.964670 4.392391 3.763910 2.446757 2.417182 23 C 6.305754 5.195478 4.257332 1.427018 2.791367 24 C 5.521169 4.938336 3.753446 2.446555 2.417678 25 C 4.140533 3.761284 2.479084 3.709155 1.398279 26 C 3.835224 6.192010 5.722828 10.258406 6.734904 27 C 4.828149 7.187971 6.530390 10.534593 7.363231 28 C 6.071598 8.466951 7.874990 11.877485 8.739428 29 C 6.522904 8.911622 8.507895 12.899060 9.517990 30 C 5.829130 8.135021 7.910537 12.682449 9.047153 31 C 4.500064 6.781966 6.560211 11.426558 7.714738 32 H 7.059072 8.501011 7.732361 10.104224 8.038245 33 H 5.474207 7.182830 7.017743 11.440559 8.010881 34 H 2.470604 4.214443 3.203800 7.088412 3.802997 35 H 2.117625 4.259870 4.326763 9.774131 5.691204 36 H 3.478433 1.076107 2.207416 6.598727 2.934284 37 H 4.825374 2.718525 2.721963 4.570573 2.155799 38 H 6.851483 5.050293 4.634634 2.667511 3.396655 39 H 6.157526 5.876033 4.619402 2.667716 3.397220 40 H 3.756286 4.032599 2.677010 4.580308 2.144386 41 H 4.848018 7.102747 6.268849 9.801699 6.920714 42 H 7.580099 9.971384 9.579905 13.921385 10.586447 43 H 6.474546 8.684547 8.601585 13.555201 9.809013 44 H 3.044655 4.662572 4.599638 9.535537 5.744074 45 H 2.631679 3.929754 3.455139 7.854423 4.314508 46 H 2.745163 4.782462 4.140528 8.473125 5.014435 47 H 2.699102 4.526535 4.395803 9.382142 5.560843 48 H 3.427872 5.713634 5.374993 10.150557 6.475070 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782773 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015556 9.053929 8.999726 7.885258 6.674642 27 C 8.706738 9.619108 9.369607 8.139328 7.047021 28 C 10.083723 11.000595 10.733163 9.484542 8.413114 29 C 10.820424 11.834052 11.694412 10.505350 9.356625 30 C 10.279603 11.387087 11.407794 10.316705 9.085844 31 C 8.923605 10.050474 10.126594 9.085141 7.826143 32 H 8.965290 9.528968 9.243452 8.345596 7.704805 33 H 8.978263 10.028616 10.214862 9.380546 8.252786 34 H 5.149404 6.027763 5.844303 4.703579 3.518135 35 H 6.802450 8.064191 8.377854 7.511514 6.139680 36 H 2.909872 4.235159 5.267306 5.289004 4.294263 37 H 1.080595 2.125994 3.378671 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399720 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136478 1.079651 41 H 8.286556 9.087261 8.705621 7.418924 6.424045 42 H 11.894988 12.899956 12.734552 11.526082 10.397068 43 H 10.990440 12.148137 12.253617 11.212491 9.951794 44 H 6.707931 7.877703 8.206745 7.445678 6.197842 45 H 5.310356 6.355925 6.568182 5.796818 4.631038 46 H 6.362801 7.338511 7.212632 6.061679 4.841975 47 H 6.749253 7.894673 8.044668 7.084994 5.784422 48 H 7.780733 8.868351 8.852754 7.736706 6.467164 26 27 28 29 30 26 C 0.000000 27 C 1.391072 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390002 2.373276 2.711019 2.385951 1.380404 32 H 5.139050 5.138091 5.713527 6.260413 6.255949 33 H 3.393424 4.306804 4.736384 4.447836 3.557536 34 H 3.181755 3.591551 4.973207 5.854977 5.614918 35 H 2.709641 3.938199 4.876654 4.949766 4.038842 36 H 7.234994 8.256650 9.528895 9.938484 9.113450 37 H 8.326189 9.154259 10.513610 11.135689 10.472665 38 H 10.034526 10.646534 12.028929 12.830323 12.335217 39 H 8.101318 8.173133 9.470039 10.584989 10.536387 40 H 5.845885 6.097981 7.446183 8.444975 8.270405 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898796 4.197544 5.176106 5.236881 4.263339 45 H 3.443767 4.433341 5.668866 6.124766 5.451779 46 H 3.360043 3.611773 4.716670 5.485280 5.324356 47 H 3.995971 4.611113 5.522658 5.913012 5.448150 48 H 2.664147 3.038905 3.795323 4.214931 3.949901 31 32 33 34 35 31 C 0.000000 32 H 5.718183 0.000000 33 H 2.931695 4.152732 0.000000 34 H 4.416221 5.387796 5.245904 0.000000 35 H 2.804194 7.004728 4.399328 3.488918 0.000000 36 H 7.763595 9.348389 8.016962 5.250807 5.199753 37 H 9.098583 9.413974 9.050771 5.696924 6.828778 38 H 10.984058 10.350176 10.832977 7.057753 8.936616 39 H 9.377574 8.350024 9.753058 4.964113 8.038101 40 H 7.067460 7.169748 7.724870 2.691337 5.585029 41 H 3.358316 5.064846 5.006044 3.154307 4.414028 42 H 3.376734 6.944059 5.221599 6.904315 5.947109 43 H 2.129375 6.934714 3.784767 6.532455 4.530394 44 H 2.971871 5.153340 2.541465 3.533685 2.451239 45 H 4.131010 4.682105 3.705334 2.395322 3.255525 46 H 4.353270 7.438472 6.391702 2.553094 3.054028 47 H 4.500955 8.579773 6.691600 3.837535 2.508617 48 H 3.199578 7.595507 5.774691 3.652749 2.478191 36 37 38 39 40 36 H 0.000000 37 H 2.263707 0.000000 38 H 4.686252 2.449371 0.000000 39 H 6.303972 4.943486 4.291451 0.000000 40 H 4.768677 4.285771 4.942301 2.466038 0.000000 41 H 8.176001 8.844858 10.138386 7.348753 5.423012 42 H 10.993687 12.213696 13.900999 11.567010 9.466494 43 H 9.610214 11.098932 13.062586 11.485930 9.182602 44 H 5.522599 6.719320 8.685101 7.983338 5.777399 45 H 4.826391 5.502873 7.206468 6.318696 4.272452 46 H 5.800080 6.802256 8.358597 6.287238 3.970712 47 H 5.429708 6.936729 8.818382 7.499571 5.132874 48 H 6.718223 8.072455 9.857062 7.990477 5.625056 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657501 6.246346 4.715464 0.000000 45 H 4.478292 7.181651 6.118513 1.767101 0.000000 46 H 3.371590 6.436952 6.187934 4.651613 4.331813 47 H 4.720294 6.816461 6.074747 4.766782 4.906346 48 H 3.315856 5.104032 4.705315 4.427657 4.776916 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389120 0.0704131 0.0657429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6403429858 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6004911487 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= -0.000020 0.000020 -0.000021 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3316. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1301 829. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 3316. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 1301 829. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000094 0.000005644 0.000002178 2 9 0.000002885 0.000004256 0.000002014 3 9 -0.000002691 -0.000002405 -0.000001282 4 8 -0.000001002 -0.000001302 -0.000000659 5 7 0.000004899 -0.000001107 -0.000000001 6 7 0.000004608 -0.000003727 -0.000000847 7 7 0.000007267 -0.000003039 -0.000000218 8 7 -0.000001525 0.000001285 0.000000270 9 7 -0.000003666 -0.000007379 -0.000003344 10 6 0.000006208 -0.000004826 -0.000001059 11 6 0.000006272 -0.000000929 0.000000461 12 6 0.000003136 0.000000522 0.000000568 13 6 0.000000199 0.000000670 0.000000270 14 6 -0.000001129 0.000003233 0.000001089 15 6 -0.000004051 0.000003395 0.000000836 16 6 -0.000000822 0.000003081 0.000001123 17 6 -0.000000344 0.000003964 0.000001466 18 6 -0.000001019 0.000001734 0.000000545 19 6 -0.000003135 -0.000005942 -0.000002576 20 6 -0.000001614 -0.000000267 -0.000000277 21 6 -0.000000903 -0.000000043 -0.000000143 22 6 -0.000001425 -0.000001882 -0.000000909 23 6 -0.000002640 -0.000003980 -0.000001907 24 6 -0.000003407 -0.000004192 -0.000002021 25 6 -0.000002913 -0.000002325 -0.000001270 26 6 0.000000230 0.000000853 0.000000370 27 6 -0.000001216 -0.000000871 -0.000000484 28 6 -0.000001347 -0.000000757 -0.000000326 29 6 -0.000000043 0.000001040 0.000000328 30 6 0.000001351 0.000002766 0.000001205 31 6 0.000001364 0.000002710 0.000001233 32 1 0.000006584 -0.000006645 -0.000001762 33 1 0.000006844 0.000000912 0.000001213 34 1 -0.000001315 -0.000001199 -0.000000575 35 1 -0.000000137 0.000004746 0.000001804 36 1 0.000000113 0.000004836 0.000001876 37 1 0.000000159 0.000001517 0.000000616 38 1 -0.000000801 -0.000001723 -0.000000726 39 1 -0.000004417 -0.000005798 -0.000002779 40 1 -0.000003485 -0.000002499 -0.000001395 41 1 -0.000002305 -0.000002223 -0.000001169 42 1 -0.000000177 0.000001071 0.000000374 43 1 0.000002422 0.000004143 0.000001903 44 1 0.000003969 0.000002353 0.000001355 45 1 0.000003115 0.000000072 0.000000434 46 1 -0.000005007 0.000001755 0.000000066 47 1 -0.000004968 0.000005011 0.000001314 48 1 -0.000004217 0.000003492 0.000000816 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007379 RMS 0.000002781 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 0.000000040 Search for a local minimum. Step number 117 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 117 DE= 1.32D-11 DEPred=-3.10D-11 R=-4.26D-01 Trust test=-4.26D-01 RLast= 1.50D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 Eigenvalues --- 0.00177 0.00236 0.00326 0.00360 0.00698 Eigenvalues --- 0.00892 0.01160 0.01381 0.01689 0.01760 Eigenvalues --- 0.01803 0.01889 0.01962 0.02112 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02245 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02292 Eigenvalues --- 0.02305 0.02312 0.02319 0.02335 0.02563 Eigenvalues --- 0.02597 0.02653 0.03185 0.03920 0.04719 Eigenvalues --- 0.04836 0.04982 0.05443 0.05459 0.05598 Eigenvalues --- 0.05698 0.05939 0.05993 0.06598 0.06964 Eigenvalues --- 0.07577 0.08448 0.08467 0.09627 0.12788 Eigenvalues --- 0.14835 0.15592 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16025 Eigenvalues --- 0.16034 0.16087 0.16193 0.16539 0.17173 Eigenvalues --- 0.19159 0.19614 0.21280 0.22055 0.22261 Eigenvalues --- 0.22884 0.22954 0.23171 0.23658 0.24099 Eigenvalues --- 0.24351 0.24688 0.24955 0.25004 0.25067 Eigenvalues --- 0.25352 0.25664 0.25873 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30504 0.31148 0.32534 Eigenvalues --- 0.33743 0.34734 0.34954 0.34996 0.35054 Eigenvalues --- 0.35117 0.35244 0.35448 0.35856 0.35950 Eigenvalues --- 0.35990 0.36011 0.36053 0.36069 0.36189 Eigenvalues --- 0.36417 0.36496 0.36776 0.37463 0.38898 Eigenvalues --- 0.39238 0.40636 0.41646 0.42453 0.42972 Eigenvalues --- 0.43276 0.43954 0.46093 0.46178 0.47063 Eigenvalues --- 0.47172 0.47395 0.47628 0.48056 0.48361 Eigenvalues --- 0.48842 0.49700 0.50794 0.52174 0.53026 Eigenvalues --- 0.53616 0.53709 0.54618 0.55815 0.60389 Eigenvalues --- 0.63711 0.68692 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-4.21756135D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54324 0.45676 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002352 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 0.00000 0.00000 0.00000 0.00000 3.27146 R2 3.23498 -0.00000 -0.00000 -0.00000 -0.00000 3.23498 R3 2.56207 -0.00000 -0.00000 -0.00000 -0.00000 2.56207 R4 2.53989 0.00000 0.00000 0.00000 0.00000 2.53989 R5 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R6 1.83791 0.00000 -0.00000 0.00000 -0.00000 1.83791 R7 2.54863 0.00000 -0.00000 0.00000 0.00000 2.54863 R8 2.53712 -0.00000 -0.00000 -0.00000 -0.00000 2.53712 R9 2.72579 0.00000 0.00000 0.00000 0.00000 2.72579 R10 2.49241 -0.00000 -0.00000 0.00000 0.00000 2.49241 R11 2.56234 0.00000 -0.00000 -0.00000 -0.00000 2.56234 R12 2.49187 -0.00000 0.00000 0.00000 0.00000 2.49187 R13 2.45953 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-0.00000 -0.00000 -0.00000 -0.00000 -3.13370 D99 3.14001 0.00000 0.00000 0.00000 0.00000 3.14001 D100 0.00536 -0.00000 0.00000 -0.00000 0.00000 0.00536 D101 3.13376 -0.00000 0.00000 -0.00000 0.00000 3.13376 D102 -0.00917 0.00000 0.00000 -0.00000 0.00000 -0.00917 D103 -0.00150 -0.00000 -0.00000 -0.00000 -0.00000 -0.00150 D104 3.13876 0.00000 -0.00000 -0.00000 -0.00000 3.13875 D105 0.02865 -0.00000 -0.00000 0.00000 -0.00000 0.02865 D106 -3.13394 0.00000 -0.00000 0.00000 -0.00000 -3.13394 D107 -3.11940 -0.00000 -0.00000 0.00000 -0.00000 -3.11940 D108 0.00120 0.00000 0.00000 0.00000 0.00000 0.00120 D109 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D110 -0.00129 0.00000 -0.00000 0.00000 -0.00000 -0.00129 D111 0.00109 -0.00000 0.00000 0.00000 0.00000 0.00109 D112 -3.14153 -0.00000 0.00000 0.00000 0.00000 -3.14153 D113 -3.13827 -0.00000 0.00000 0.00000 0.00000 -3.13827 D114 -0.00100 -0.00000 0.00000 -0.00000 0.00000 -0.00100 D115 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D117 -0.00453 -0.00000 -0.00000 -0.00000 -0.00000 -0.00453 D118 3.13423 -0.00000 0.00000 0.00000 0.00000 3.13423 D119 3.14144 -0.00000 -0.00000 -0.00000 -0.00000 3.14144 D120 -0.00298 -0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12265 0.00000 0.00000 -0.00000 0.00000 3.12265 D122 0.00187 0.00000 -0.00000 0.00000 -0.00000 0.00187 D123 -0.01617 0.00000 0.00000 -0.00000 0.00000 -0.01617 D124 -3.13695 -0.00000 -0.00000 -0.00000 -0.00000 -3.13695 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.021008D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902568 8.103145 6.706891 2 9 0 -1.698133 11.030775 3.033321 3 9 0 2.321047 9.169917 -0.074339 4 8 0 1.177343 8.315338 4.492184 5 7 0 1.079676 11.286614 4.980818 6 7 0 2.365398 11.070306 5.325864 7 7 0 2.158764 13.024917 4.211950 8 7 0 -0.480472 7.326290 6.511770 9 7 0 3.576957 4.014969 12.028677 10 6 0 2.968350 12.140018 4.844470 11 6 0 0.977434 12.448237 4.315450 12 6 0 0.046916 10.313778 5.240814 13 6 0 0.063491 9.133606 4.239442 14 6 0 -1.258092 8.319204 4.395839 15 6 0 -1.262408 7.089520 3.487062 16 6 0 -1.427848 7.895334 5.824282 17 6 0 -2.170517 7.374857 8.072259 18 6 0 -0.877186 7.027853 7.795470 19 6 0 2.820680 4.525137 11.313135 20 6 0 0.069112 6.385340 8.712504 21 6 0 -0.209299 6.270908 10.078628 22 6 0 0.686419 5.659992 10.934119 23 6 0 1.889787 5.153211 10.432602 24 6 0 2.181289 5.264724 9.070408 25 6 0 1.275648 5.875381 8.223224 26 6 0 0.192688 9.629688 2.811837 27 6 0 1.221291 9.171730 1.994934 28 6 0 1.317607 9.628086 0.693555 29 6 0 0.423883 10.533475 0.153340 30 6 0 -0.604498 11.000361 0.960163 31 6 0 -0.698083 10.542389 2.259016 32 1 0 4.029017 12.289386 4.960847 33 1 0 0.037749 12.824087 3.946423 34 1 0 0.992101 7.854241 5.328242 35 1 0 -2.085125 8.974993 4.125265 36 1 0 -2.727353 7.232210 8.981980 37 1 0 -1.127444 6.672829 10.482553 38 1 0 0.464597 5.578200 11.988078 39 1 0 3.110549 4.872079 8.684007 40 1 0 1.494799 5.956490 7.169165 41 1 0 1.937707 8.464923 2.381623 42 1 0 0.534346 10.864937 -0.868189 43 1 0 -1.329096 11.713541 0.596349 44 1 0 -0.907554 10.831501 5.209365 45 1 0 0.199100 9.920987 6.243255 46 1 0 -0.411940 6.452174 3.721632 47 1 0 -2.177899 6.517990 3.627581 48 1 0 -1.197587 7.387346 2.442089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849412 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647110 4.215477 4.784506 0.000000 5 N 5.382571 3.402120 5.619255 3.012770 0.000000 6 N 6.201834 4.665790 5.725001 3.113896 1.348677 7 N 7.487700 4.499047 5.767117 4.818906 2.185701 8 N 2.551103 5.225468 7.390826 2.793795 4.523499 9 N 9.328389 12.568395 13.214908 9.002780 10.430032 10 C 7.364280 5.127059 5.782316 4.237922 2.077012 11 C 6.297081 3.288117 5.641181 4.141504 1.342585 12 C 3.966830 2.903844 5.893297 2.414969 1.442428 13 C 3.993453 2.856098 4.868940 1.405029 2.493534 14 C 2.844635 3.066384 5.789338 2.437343 3.822680 15 C 3.752980 3.991144 5.463770 2.909517 5.033117 16 C 1.731180 4.206365 7.104401 2.955996 4.301150 17 C 1.711879 6.243378 9.474357 4.990952 5.951689 18 C 2.538391 6.274982 8.760767 4.097610 5.467049 19 C 8.171609 11.458548 12.308460 7.974431 9.425864 20 C 3.975452 7.546942 9.488609 4.771181 6.242532 21 C 4.688219 8.631878 10.857700 6.108259 7.266804 22 C 6.059643 9.846522 11.669521 6.985012 8.200934 23 C 6.749051 10.107832 11.256807 6.767213 8.246021 24 C 6.283984 9.205633 9.944671 5.592342 7.362165 25 C 4.971890 7.896617 8.988681 4.459116 6.311343 26 C 5.204074 2.363748 3.615427 2.349602 2.869952 27 C 6.352214 3.613493 2.343365 2.640378 3.661733 28 C 7.503035 4.066538 1.344051 4.021512 4.603037 29 C 7.740853 3.611725 2.347415 4.930862 4.929688 30 C 6.833730 2.344130 3.602713 4.781159 4.368529 31 C 5.531117 1.355791 4.055043 3.669335 3.335041 32 H 8.283728 6.172496 6.164523 4.913730 3.115215 33 H 6.209101 2.657632 5.893466 4.682451 2.125889 34 H 4.138970 4.753356 5.717078 0.972583 3.451023 35 H 2.844842 2.359734 6.090076 3.348653 4.011425 36 H 2.442387 7.132666 10.547889 6.047982 6.851347 37 H 4.410498 8.649187 11.383124 6.625284 7.511822 38 H 6.753080 10.704936 12.721979 8.011763 9.059029 39 H 7.106781 9.642780 9.787918 5.758879 7.680124 40 H 4.915146 7.283433 7.967255 3.582062 5.776800 41 H 6.501315 4.497515 2.583741 2.248332 3.931154 42 H 8.764800 4.498138 2.587584 5.970553 5.889488 43 H 7.269766 2.557575 4.499266 5.745220 5.020758 44 H 3.696835 2.323767 6.411104 3.345478 2.051449 45 H 3.624893 3.890347 6.706621 2.569303 2.057693 46 H 4.223827 4.805378 5.409689 2.567285 5.213663 47 H 3.538363 4.576958 6.401363 3.903287 5.931511 48 H 4.648427 3.724873 4.678756 3.271751 5.180286 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850053 6.687981 0.000000 9 N 9.806802 12.012147 7.606829 0.000000 10 C 1.318929 1.355934 6.151930 10.862765 0.000000 11 C 2.201379 1.318640 5.760525 11.720555 2.082932 12 C 2.440272 3.587302 3.289157 9.910160 3.467998 13 C 3.198421 4.419641 2.953941 9.960777 4.224071 14 C 4.643618 5.818286 2.463278 10.008215 5.715129 15 C 5.691119 6.889036 3.133104 10.287444 6.726767 16 C 4.971679 6.463438 1.301527 8.865654 6.189017 17 C 6.463247 8.097397 2.300812 7.744389 7.715784 18 C 5.740622 7.617309 1.376348 6.843749 7.044911 19 C 8.882226 11.095550 6.465073 1.159408 9.992590 20 C 6.220223 8.288885 2.455740 5.377792 7.515556 21 C 7.228559 9.254311 3.729590 4.819511 8.481764 22 C 7.971386 10.079557 4.867787 3.501339 9.180510 23 C 7.830517 10.036564 5.070830 2.586426 9.011436 24 C 6.910883 9.155639 4.228671 3.501590 8.108495 25 C 6.047273 8.245368 2.849240 4.820646 7.316208 26 C 3.621654 4.165735 4.410022 11.310548 4.258831 27 C 4.001083 4.543244 5.167538 11.524641 4.470213 28 C 4.963482 4.962369 6.510221 12.848997 5.124924 29 C 5.550916 5.068472 7.178685 13.908861 5.573328 30 C 5.280580 4.723194 6.658417 13.740170 5.399250 31 C 4.366826 4.258928 5.336343 12.503178 4.762323 32 H 2.094521 2.144691 6.882817 10.891490 1.077437 33 H 3.224369 2.146985 6.088951 12.467934 3.140519 34 H 3.497003 5.416928 1.961617 8.143545 4.744205 35 H 5.063490 5.866856 3.314897 10.914437 6.006017 36 H 7.350801 8.954484 3.340548 7.705669 8.581759 37 H 7.624250 9.511501 4.075868 5.620152 8.857407 38 H 8.840892 10.899173 5.825712 3.483120 10.017852 39 H 7.088751 9.347403 4.861809 3.484106 8.221021 40 H 5.505163 7.690815 2.492030 5.632028 6.768425 41 H 3.954680 4.918588 4.919572 10.749646 4.542484 42 H 6.462292 5.754307 8.247161 14.916725 6.339138 43 H 6.035839 5.192056 7.413524 14.629952 6.057760 44 H 3.283720 3.899771 3.763664 10.633860 4.107066 45 H 2.618281 4.195339 2.695620 8.930962 3.814374 46 H 5.622661 7.074594 2.924662 9.531961 6.711087 47 H 6.652015 7.841443 3.442841 10.486272 7.718283 48 H 5.880070 6.795566 4.132831 11.228173 6.761239 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439164 1.547847 0.000000 14 C 4.696057 2.528905 1.560222 0.000000 15 C 5.866768 3.896899 2.549975 1.529057 0.000000 16 C 5.365714 2.892100 2.503823 1.499645 2.477762 17 C 7.054246 4.644496 4.772261 3.903892 4.682959 18 C 6.703038 4.263512 4.238444 3.656525 4.326035 19 C 10.730362 8.836018 8.881285 8.881459 9.192121 20 C 7.544392 5.242686 5.249884 4.912728 5.438203 21 C 8.531234 6.309904 6.508883 6.131034 6.725169 22 C 9.485343 7.381084 7.567875 7.321314 7.829440 23 C 9.563959 7.548661 7.585125 7.508339 7.869316 24 C 8.698376 6.686874 6.541526 6.558261 6.809015 25 C 7.652585 5.486704 5.287332 5.200095 5.508819 26 C 3.289513 2.527678 1.516853 2.516186 3.004279 27 C 4.022407 3.635818 2.525820 3.555064 3.568026 28 C 4.602944 4.770995 3.793498 4.696200 4.572141 29 C 4.614748 5.106150 4.334252 5.072556 5.081152 30 C 3.982061 4.384029 3.832056 4.406774 4.702419 31 C 3.266272 3.081948 2.546910 3.134034 3.707946 32 H 3.123128 4.454047 5.119059 6.635895 7.563718 33 H 1.077244 2.824390 3.702185 4.709049 5.898024 34 H 4.704334 2.636350 1.919525 2.479704 3.009576 35 H 4.634530 2.753615 2.157486 1.089612 2.153875 36 H 7.918894 5.584707 5.822009 4.936899 5.688633 37 H 8.707411 6.489334 6.815438 6.306799 7.009190 38 H 10.311626 8.253831 8.534821 8.253657 8.805334 39 H 9.001812 7.131164 6.870177 7.025388 7.144790 40 H 7.110143 4.980047 4.552580 4.566417 4.737492 41 H 4.530850 3.894654 2.722372 3.780401 3.654377 42 H 5.438132 6.153152 5.413603 6.115846 6.037409 43 H 4.437519 5.042202 4.676269 5.095359 5.453645 44 H 2.639337 1.086296 2.183238 2.663896 4.134571 45 H 3.272496 1.087351 2.157227 2.846412 4.213053 46 H 6.183506 4.174979 2.772046 2.157853 1.088361 47 H 6.752564 4.686185 3.498521 2.163478 1.088354 48 H 5.818318 4.236232 2.805392 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715940 6.598199 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714136 3.015062 2.496367 3.708436 1.398893 22 C 5.964671 4.392390 3.763910 2.446757 2.417182 23 C 6.305755 5.195478 4.257333 1.427018 2.791368 24 C 5.521170 4.938338 3.753446 2.446555 2.417678 25 C 4.140534 3.761286 2.479084 3.709156 1.398279 26 C 3.835225 6.192014 5.722829 10.258404 6.734904 27 C 4.828150 7.187975 6.530393 10.534598 7.363235 28 C 6.071599 8.466954 7.874993 11.877491 8.739432 29 C 6.522905 8.911624 8.507897 12.899061 9.517992 30 C 5.829130 8.135023 7.910537 12.682445 9.047152 31 C 4.500064 6.781969 6.560210 11.426552 7.714736 32 H 7.059079 8.501041 7.732376 10.104217 8.038255 33 H 5.474206 7.182831 7.017734 11.440530 8.010866 34 H 2.470607 4.214450 3.203805 7.088412 3.803000 35 H 2.117625 4.259869 4.326763 9.774130 5.691204 36 H 3.478433 1.076107 2.207416 6.598727 2.934284 37 H 4.825375 2.718522 2.721963 4.570572 2.155799 38 H 6.851484 5.050292 4.634634 2.667511 3.396655 39 H 6.157527 5.876035 4.619403 2.667716 3.397221 40 H 3.756287 4.032602 2.677011 4.580308 2.144386 41 H 4.848020 7.102752 6.268854 9.801707 6.920720 42 H 7.580100 9.971386 9.579907 13.921388 10.586449 43 H 6.474546 8.684549 8.601584 13.555195 9.809010 44 H 3.044652 4.662577 4.599631 9.535511 5.744058 45 H 2.631685 3.929772 3.455139 7.854397 4.314497 46 H 2.745163 4.782457 4.140534 8.473147 5.014448 47 H 2.699101 4.526526 4.395806 9.382164 5.560854 48 H 3.427872 5.713629 5.374996 10.150575 6.475079 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015563 9.053934 8.999724 7.885250 6.674633 27 C 8.706748 9.619117 9.369611 8.139326 7.047018 28 C 10.083733 11.000605 10.733169 9.484542 8.413113 29 C 10.820431 11.834059 11.694414 10.505347 9.356622 30 C 10.279607 11.387089 11.407792 10.316696 9.085837 31 C 8.923608 10.050475 10.126589 9.085130 7.826133 32 H 8.965327 9.528998 9.243451 8.345566 7.704778 33 H 8.978258 10.028605 10.214836 9.380509 8.252753 34 H 5.149415 6.027771 5.844304 4.703571 3.518126 35 H 6.802450 8.064191 8.377854 7.511513 6.139679 36 H 2.909869 4.235157 5.267307 5.289006 4.294265 37 H 1.080595 2.125993 3.378670 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399719 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286569 9.087274 8.705630 7.418926 6.424045 42 H 11.894995 12.899963 12.734555 11.526080 10.397066 43 H 10.990442 12.148137 12.253612 11.212481 9.951785 44 H 6.707928 7.877694 8.206722 7.445644 6.197810 45 H 5.310362 6.355923 6.568160 5.796779 4.631000 46 H 6.362808 7.338523 7.212653 6.061706 4.842001 47 H 6.749255 7.894680 8.044687 7.085024 5.784450 48 H 7.780738 8.868360 8.852770 7.736727 6.467183 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390002 2.373276 2.711019 2.385951 1.380404 32 H 5.139032 5.138068 5.713496 6.260378 6.255919 33 H 3.393446 4.306831 4.736413 4.447863 3.557556 34 H 3.181755 3.591552 4.973208 5.854978 5.614919 35 H 2.709641 3.938198 4.876653 4.949766 4.038842 36 H 7.234998 8.256654 9.528898 9.938487 9.113452 37 H 8.326202 9.154274 10.513624 11.135701 10.472674 38 H 10.034535 10.646547 12.028942 12.830332 12.335222 39 H 8.101304 8.173126 9.470034 10.584982 10.536374 40 H 5.845869 6.097971 7.446176 8.444966 8.270393 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140641 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898797 4.197545 5.176107 5.236882 4.263341 45 H 3.443766 4.433339 5.668864 6.124764 5.451778 46 H 3.360044 3.611774 4.716672 5.485282 5.324359 47 H 3.995972 4.611113 5.522659 5.913014 5.448152 48 H 2.664147 3.038905 3.795324 4.214934 3.949904 31 32 33 34 35 31 C 0.000000 32 H 5.718161 0.000000 33 H 2.931712 4.152732 0.000000 34 H 4.416221 5.387796 5.245911 0.000000 35 H 2.804194 7.004722 4.399330 3.488919 0.000000 36 H 7.763598 9.348426 8.016963 5.250815 5.199752 37 H 9.098593 9.414034 9.050781 5.696940 6.828779 38 H 10.984063 10.350221 10.832972 7.057765 8.936616 39 H 9.377558 8.349966 9.753011 4.964098 8.038100 40 H 7.067444 7.169693 7.724827 2.691313 5.585029 41 H 3.358316 5.064828 5.006071 3.154309 4.414028 42 H 3.376734 6.944021 5.221625 6.904316 5.947109 43 H 2.129375 6.934682 3.784782 6.532455 4.530395 44 H 2.971872 5.153341 2.541460 3.533681 2.451238 45 H 4.131009 4.682110 3.705329 2.395316 3.255529 46 H 4.353272 7.438467 6.391715 2.553099 3.054028 47 H 4.500956 8.579768 6.691607 3.837540 2.508617 48 H 3.199581 7.595494 5.774706 3.652753 2.478191 36 37 38 39 40 36 H 0.000000 37 H 2.263700 0.000000 38 H 4.686248 2.449370 0.000000 39 H 6.303975 4.943485 4.291451 0.000000 40 H 4.768682 4.285771 4.942301 2.466037 0.000000 41 H 8.176006 8.844875 10.138402 7.348750 5.423003 42 H 10.993689 12.213707 13.901009 11.567005 9.466487 43 H 9.610216 11.098940 13.062589 11.485915 9.182589 44 H 5.522607 6.719331 8.685098 7.983294 5.777356 45 H 4.826412 5.502898 7.206474 6.318644 4.272397 46 H 5.800074 6.802256 8.358605 6.287272 3.970748 47 H 5.429696 6.936719 8.818384 7.499610 5.132915 48 H 6.718216 8.072454 9.857067 7.990503 5.625082 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657502 6.246347 4.715465 0.000000 45 H 4.478290 7.181648 6.118512 1.767101 0.000000 46 H 3.371590 6.436955 6.187936 4.651611 4.331814 47 H 4.720294 6.816463 6.074750 4.766780 4.906349 48 H 3.315856 5.104035 4.705318 4.427657 4.776917 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389121 0.0704132 0.0657428 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6405057228 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6006538829 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= 0.000007 -0.000010 0.000011 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3432. Iteration 1 A*A^-1 deviation from orthogonality is 3.39D-15 for 1363 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3432. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 2746 2630. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000108 0.000005659 0.000002185 2 9 0.000002886 0.000004274 0.000001995 3 9 -0.000002701 -0.000002400 -0.000001265 4 8 -0.000001071 -0.000001339 -0.000000636 5 7 0.000004647 -0.000001315 0.000000102 6 7 0.000004558 -0.000003679 -0.000000832 7 7 0.000007439 -0.000003080 -0.000000276 8 7 -0.000001468 0.000001250 0.000000307 9 7 -0.000003607 -0.000007453 -0.000003282 10 6 0.000006199 -0.000004613 -0.000001070 11 6 0.000006396 -0.000000949 0.000000450 12 6 0.000003122 0.000000573 0.000000601 13 6 0.000000261 0.000000843 0.000000332 14 6 -0.000001115 0.000003151 0.000001074 15 6 -0.000004020 0.000003361 0.000000794 16 6 -0.000000897 0.000003154 0.000001086 17 6 -0.000000216 0.000003994 0.000001515 18 6 -0.000001122 0.000001689 0.000000548 19 6 -0.000003265 -0.000005826 -0.000002723 20 6 -0.000001633 -0.000000234 -0.000000327 21 6 -0.000000839 -0.000000056 -0.000000103 22 6 -0.000001343 -0.000001892 -0.000000902 23 6 -0.000002687 -0.000003973 -0.000001825 24 6 -0.000003439 -0.000004211 -0.000002015 25 6 -0.000002903 -0.000002360 -0.000001253 26 6 0.000000110 0.000000888 0.000000350 27 6 -0.000001274 -0.000000833 -0.000000458 28 6 -0.000001379 -0.000000681 -0.000000476 29 6 -0.000000050 0.000001023 0.000000399 30 6 0.000001375 0.000002716 0.000001248 31 6 0.000001502 0.000002568 0.000001172 32 1 0.000006539 -0.000006664 -0.000001751 33 1 0.000006813 0.000000886 0.000001173 34 1 -0.000001314 -0.000001174 -0.000000620 35 1 -0.000000113 0.000004729 0.000001815 36 1 0.000000117 0.000004821 0.000001867 37 1 0.000000142 0.000001560 0.000000617 38 1 -0.000000791 -0.000001701 -0.000000778 39 1 -0.000004426 -0.000005825 -0.000002788 40 1 -0.000003502 -0.000002521 -0.000001402 41 1 -0.000002265 -0.000002252 -0.000001140 42 1 -0.000000175 0.000001059 0.000000398 43 1 0.000002409 0.000004151 0.000001888 44 1 0.000004085 0.000002322 0.000001403 45 1 0.000003116 0.000000081 0.000000396 46 1 -0.000005030 0.000001766 0.000000057 47 1 -0.000004967 0.000005019 0.000001319 48 1 -0.000004213 0.000003487 0.000000832 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007453 RMS 0.000002781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000083 RMS 0.000000020 Search for a local minimum. Step number 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= -7.05D-11 DEPred=-2.02D-11 R= 3.49D+00 Trust test= 3.49D+00 RLast= 6.97D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 0 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-9.03840219D-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= 2.18302828D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002097 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 -0.00000 0.00000 -0.00000 -0.00000 3.27146 R2 3.23498 0.00000 0.00000 0.00000 0.00000 3.23498 R3 2.56207 -0.00000 0.00000 0.00000 0.00000 2.56207 R4 2.53989 0.00000 0.00000 -0.00000 -0.00000 2.53989 R5 2.65512 0.00000 0.00000 -0.00000 -0.00000 2.65512 R6 1.83791 -0.00000 0.00000 0.00000 0.00000 1.83791 R7 2.54863 0.00000 0.00000 0.00000 0.00000 2.54863 R8 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R9 2.72579 -0.00000 0.00000 -0.00000 -0.00000 2.72579 R10 2.49241 0.00000 0.00000 0.00000 0.00000 2.49241 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49187 0.00000 0.00000 -0.00000 -0.00000 2.49187 R13 2.45953 -0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19096 0.00000 0.00000 0.00000 0.00000 2.19096 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92501 -0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05480 -0.00000 0.00000 -0.00000 -0.00000 2.05480 R21 2.94839 0.00000 0.00000 0.00000 0.00000 2.94839 R22 2.86644 -0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 -0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05907 -0.00000 0.00000 -0.00000 -0.00000 2.05907 R26 2.05670 -0.00000 0.00000 -0.00000 -0.00000 2.05670 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58397 -0.00000 0.00000 -0.00000 -0.00000 2.58397 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69667 -0.00000 0.00000 -0.00000 -0.00000 2.69667 R33 2.64352 0.00000 0.00000 -0.00000 -0.00000 2.64352 R34 2.64236 -0.00000 0.00000 0.00000 0.00000 2.64236 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64087 -0.00000 0.00000 0.00000 0.00000 2.64087 R40 2.61221 -0.00000 0.00000 -0.00000 -0.00000 2.61221 R41 2.04143 -0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62874 -0.00000 0.00000 0.00000 0.00000 2.62874 R44 2.62672 -0.00000 0.00000 -0.00000 -0.00000 2.62672 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 -0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85433 0.00000 0.00000 0.00000 0.00000 1.85433 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12737 0.00000 0.00000 0.00000 0.00000 2.12737 A5 2.23743 0.00000 0.00000 0.00000 0.00000 2.23743 A6 1.78478 0.00000 0.00000 0.00000 0.00000 1.78478 A7 1.78531 -0.00000 0.00000 -0.00000 -0.00000 1.78531 A8 1.95806 0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01154 -0.00000 0.00000 0.00000 0.00000 2.01154 A10 2.12122 -0.00000 0.00000 -0.00000 -0.00000 2.12122 A11 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13894 -0.00000 0.00000 -0.00000 -0.00000 2.13894 A14 2.21680 -0.00000 0.00000 0.00000 0.00000 2.21680 A15 1.97138 0.00000 0.00000 0.00000 0.00000 1.97138 A16 1.87805 -0.00000 0.00000 0.00000 0.00000 1.87805 A17 1.88557 -0.00000 0.00000 -0.00000 -0.00000 1.88557 A18 1.93271 -0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89845 0.00000 0.00000 0.00000 0.00000 1.89846 A21 1.91363 0.00000 0.00000 -0.00000 -0.00000 1.91363 A22 1.92781 0.00000 0.00000 0.00000 0.00000 1.92782 A23 1.86737 -0.00000 0.00000 0.00000 0.00000 1.86737 A24 1.90082 -0.00000 0.00000 -0.00000 -0.00000 1.90082 A25 1.93953 0.00000 0.00000 0.00000 0.00000 1.93953 A26 1.91474 0.00000 0.00000 -0.00000 -0.00000 1.91474 A27 1.94185 0.00000 0.00000 0.00000 0.00000 1.94185 A28 1.91654 -0.00000 0.00000 -0.00000 -0.00000 1.91654 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87955 A30 1.91611 -0.00000 0.00000 0.00000 0.00000 1.91611 A31 1.91165 -0.00000 0.00000 0.00000 0.00000 1.91165 A32 1.89729 0.00000 0.00000 0.00000 0.00000 1.89729 A33 1.91840 -0.00000 0.00000 0.00000 0.00000 1.91840 A34 1.92619 0.00000 0.00000 -0.00000 -0.00000 1.92619 A35 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A36 1.89860 -0.00000 0.00000 -0.00000 -0.00000 1.89860 A37 1.89715 -0.00000 0.00000 -0.00000 -0.00000 1.89715 A38 1.89412 -0.00000 0.00000 0.00000 0.00000 1.89412 A39 1.98586 -0.00000 0.00000 0.00000 0.00000 1.98586 A40 2.15092 0.00000 0.00000 0.00000 0.00000 2.15092 A41 2.14637 -0.00000 0.00000 -0.00000 -0.00000 2.14637 A42 1.92942 0.00000 0.00000 -0.00000 -0.00000 1.92942 A43 2.10526 -0.00000 0.00000 0.00000 0.00000 2.10526 A44 2.24839 0.00000 0.00000 -0.00000 -0.00000 2.24838 A45 1.98930 -0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08563 -0.00000 0.00000 -0.00000 -0.00000 2.08563 A47 2.20822 0.00000 0.00000 0.00000 0.00000 2.20822 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.09200 -0.00000 0.00000 -0.00000 -0.00000 2.09200 A50 2.07558 -0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09869 -0.00000 0.00000 -0.00000 -0.00000 2.09869 A53 2.07607 0.00000 0.00000 0.00000 0.00000 2.07607 A54 2.08995 0.00000 0.00000 -0.00000 -0.00000 2.08995 A55 2.09985 -0.00000 0.00000 0.00000 0.00000 2.09985 A56 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A57 2.09376 0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09498 -0.00000 0.00000 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2.12063 0.00000 0.00000 0.00000 0.00000 2.12063 A78 2.07782 0.00000 0.00000 0.00000 0.00000 2.07782 A79 2.12174 -0.00000 0.00000 0.00000 0.00000 2.12174 A80 2.08362 -0.00000 0.00000 -0.00000 -0.00000 2.08362 A81 2.07383 -0.00000 0.00000 0.00000 0.00000 2.07383 A82 2.05767 -0.00000 0.00000 -0.00000 -0.00000 2.05767 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14146 0.00000 0.00000 -0.00000 -0.00000 3.14146 A85 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D1 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D2 3.13292 0.00000 0.00000 0.00000 0.00000 3.13292 D3 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D4 -3.12095 -0.00000 0.00000 0.00000 0.00000 -3.12095 D5 1.24345 -0.00000 0.00000 0.00001 0.00001 1.24345 D6 -0.85139 0.00000 0.00000 0.00001 0.00001 -0.85139 D7 -2.93463 -0.00000 0.00000 0.00001 0.00001 -2.93463 D8 0.00645 -0.00000 0.00000 -0.00000 -0.00000 0.00645 D9 3.07608 0.00000 0.00000 0.00000 0.00000 3.07608 D10 -0.00818 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 3.14144 D120 -0.00298 0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12265 -0.00000 0.00000 -0.00000 -0.00000 3.12265 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13695 -0.00000 0.00000 0.00000 0.00000 -3.13695 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 0.000021 0.000004 NO Predicted change in Energy=-5.234886D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902559 8.103165 6.706898 2 9 0 -1.698141 11.030766 3.033310 3 9 0 2.321059 9.169920 -0.074331 4 8 0 1.177346 8.315350 4.492192 5 7 0 1.079663 11.286624 4.980821 6 7 0 2.365382 11.070326 5.325887 7 7 0 2.158754 13.024924 4.211950 8 7 0 -0.480471 7.326287 6.511769 9 7 0 3.576952 4.014940 12.028663 10 6 0 2.968335 12.140035 4.844491 11 6 0 0.977426 12.448239 4.315441 12 6 0 0.046905 10.313786 5.240812 13 6 0 0.063490 9.133611 4.239443 14 6 0 -1.258089 8.319202 4.395838 15 6 0 -1.262396 7.089515 3.487066 16 6 0 -1.427846 7.895336 5.824283 17 6 0 -2.170508 7.374876 8.072266 18 6 0 -0.877182 7.027859 7.795472 19 6 0 2.820676 4.525115 11.313124 20 6 0 0.069114 6.385340 8.712503 21 6 0 -0.209282 6.270932 10.078632 22 6 0 0.686434 5.660009 10.934120 23 6 0 1.889785 5.153197 10.432594 24 6 0 2.181273 5.264686 9.070396 25 6 0 1.275634 5.875350 8.223214 26 6 0 0.192689 9.629689 2.811837 27 6 0 1.221297 9.171734 1.994939 28 6 0 1.317614 9.628086 0.693559 29 6 0 0.423887 10.533467 0.153337 30 6 0 -0.604500 11.000351 0.960156 31 6 0 -0.698086 10.542383 2.259010 32 1 0 4.029000 12.289409 4.960882 33 1 0 0.037743 12.824081 3.946397 34 1 0 0.992102 7.854250 5.328247 35 1 0 -2.085125 8.974986 4.125261 36 1 0 -2.727341 7.232237 8.981990 37 1 0 -1.127413 6.672879 10.482563 38 1 0 0.464624 5.578236 11.988083 39 1 0 3.110520 4.872017 8.683988 40 1 0 1.494773 5.956441 7.169152 41 1 0 1.937716 8.464933 2.381633 42 1 0 0.534351 10.864926 -0.868192 43 1 0 -1.329101 11.713525 0.596337 44 1 0 -0.907567 10.831505 5.209356 45 1 0 0.199084 9.920997 6.243255 46 1 0 -0.411925 6.452174 3.721641 47 1 0 -2.177884 6.517981 3.627583 48 1 0 -1.197572 7.387337 2.442092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849405 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647104 4.215477 4.784506 0.000000 5 N 5.382551 3.402126 5.619258 3.012767 0.000000 6 N 6.201810 4.665801 5.725021 3.113899 1.348677 7 N 7.487682 4.499056 5.767114 4.818899 2.185701 8 N 2.551103 5.225473 7.390823 2.793796 4.523504 9 N 9.328388 12.568405 13.214899 9.002779 10.430049 10 C 7.364257 5.127071 5.782331 4.237921 2.077012 11 C 6.297065 3.288122 5.641172 4.141495 1.342585 12 C 3.966812 2.903845 5.893297 2.414969 1.442428 13 C 3.993446 2.856099 4.868940 1.405029 2.493534 14 C 2.844636 3.066384 5.789338 2.437343 3.822680 15 C 3.752991 3.991144 5.463770 2.909517 5.033117 16 C 1.731179 4.206366 7.104400 2.955995 4.301147 17 C 1.711879 6.243375 9.474355 4.990946 5.951673 18 C 2.538391 6.274984 8.760763 4.097606 5.467045 19 C 8.171609 11.458557 12.308451 7.974430 9.425879 20 C 3.975452 7.546947 9.488603 4.771178 6.242535 21 C 4.688220 8.631876 10.857689 6.108248 7.266789 22 C 6.059644 9.846523 11.669510 6.985003 8.200926 23 C 6.749051 10.107840 11.256799 6.767212 8.246032 24 C 6.283982 9.205647 9.944668 5.592350 7.362194 25 C 4.971888 7.896630 8.988680 4.459124 6.311371 26 C 5.204070 2.363748 3.615427 2.349602 2.869955 27 C 6.352212 3.613493 2.343365 2.640378 3.661736 28 C 7.503033 4.066538 1.344051 4.021513 4.603041 29 C 7.740851 3.611724 2.347415 4.930862 4.929694 30 C 6.833726 2.344130 3.602712 4.781159 4.368536 31 C 5.531112 1.355791 4.055043 3.669335 3.335047 32 H 8.283703 6.172509 6.164547 4.913730 3.115215 33 H 6.209090 2.657631 5.893444 4.682440 2.125889 34 H 4.138964 4.753357 5.717077 0.972583 3.451023 35 H 2.844842 2.359735 6.090077 3.348653 4.011426 36 H 2.442388 7.132662 10.547886 6.047975 6.851327 37 H 4.410499 8.649178 11.383110 6.625268 7.511790 38 H 6.753081 10.704933 12.721964 8.011751 9.059011 39 H 7.106780 9.642799 9.787919 5.758894 7.680170 40 H 4.915143 7.283451 7.967260 3.582084 5.776846 41 H 6.501313 4.497515 2.583741 2.248332 3.931154 42 H 8.764798 4.498138 2.587584 5.970553 5.889495 43 H 7.269762 2.557575 4.499266 5.745220 5.020766 44 H 3.696819 2.323766 6.411103 3.345478 2.051449 45 H 3.624868 3.890347 6.706623 2.569304 2.057692 46 H 4.223836 4.805378 5.409690 2.567286 5.213662 47 H 3.538381 4.576958 6.401363 3.903288 5.931511 48 H 4.648437 3.724874 4.678756 3.271751 5.180288 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850054 6.687985 0.000000 9 N 9.806813 12.012165 7.606827 0.000000 10 C 1.318929 1.355934 6.151931 10.862777 0.000000 11 C 2.201379 1.318640 5.760532 11.720575 2.082932 12 C 2.440272 3.587302 3.289165 9.910177 3.467998 13 C 3.198426 4.419639 2.953943 9.960781 4.224073 14 C 4.643621 5.818286 2.463277 10.008212 5.715131 15 C 5.691124 6.889035 3.133097 10.287428 6.726771 16 C 4.971673 6.463435 1.301527 8.865653 6.189012 17 C 6.463222 8.097382 2.300812 7.744388 7.715762 18 C 5.740610 7.617304 1.376347 6.843749 7.044901 19 C 8.882234 11.095565 6.465072 1.159408 9.992599 20 C 6.220217 8.288887 2.455740 5.377791 7.515552 21 C 7.228531 9.254294 3.729588 4.819511 8.481736 22 C 7.971365 10.079546 4.867786 3.501338 9.180489 23 C 7.830521 10.036575 5.070829 2.586426 9.011441 24 C 6.910911 9.155670 4.228670 3.501590 8.108524 25 C 6.047299 8.245396 2.849240 4.820646 7.316235 26 C 3.621667 4.165735 4.410023 11.310549 4.258841 27 C 4.001100 4.543241 5.167538 11.524637 4.470224 28 C 4.963501 4.962369 6.510219 12.848993 5.124940 29 C 5.550936 5.068477 7.178685 13.908860 5.573347 30 C 5.280597 4.723202 6.658419 13.740173 5.399268 31 C 4.366841 4.258935 5.336346 12.503183 4.762337 32 H 2.094521 2.144691 6.882817 10.891498 1.077437 33 H 3.224369 2.146985 6.088959 12.467959 3.140519 34 H 3.497006 5.416924 1.961617 8.143545 4.744204 35 H 5.063494 5.866859 3.314897 10.914437 6.006021 36 H 7.350771 8.954464 3.340548 7.705669 8.581731 37 H 7.624202 9.511464 4.075866 5.620152 8.857359 38 H 8.840859 10.899150 5.825710 3.483120 10.017818 39 H 7.088801 9.347453 4.861809 3.484106 8.221073 40 H 5.505216 7.690862 2.492031 5.632029 6.768476 41 H 3.954694 4.918581 4.919570 10.749639 4.542491 42 H 6.462313 5.754314 8.247161 14.916723 6.339159 43 H 6.035856 5.192067 7.413526 14.629958 6.057779 44 H 3.283719 3.899773 3.763675 10.633881 4.107066 45 H 2.618276 4.195339 2.695629 8.930982 3.814371 46 H 5.622665 7.074591 2.924651 9.531940 6.711089 47 H 6.652018 7.841443 3.442832 10.486253 7.718285 48 H 5.880079 6.795566 4.132824 11.228157 6.761246 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439159 1.547846 0.000000 14 C 4.696056 2.528904 1.560222 0.000000 15 C 5.866766 3.896899 2.549975 1.529057 0.000000 16 C 5.365712 2.892098 2.503823 1.499645 2.477762 17 C 7.054235 4.644485 4.772256 3.903893 4.682965 18 C 6.703038 4.263512 4.238443 3.656524 4.326032 19 C 10.730380 8.836034 8.881288 8.881456 9.192106 20 C 7.544398 5.242692 5.249885 4.912727 5.438196 21 C 8.531224 6.309897 6.508876 6.131032 6.725167 22 C 9.485339 7.381083 7.567871 7.321311 7.829434 23 C 9.563974 7.548674 7.585128 7.508337 7.869303 24 C 8.698407 6.686901 6.541536 6.558260 6.808996 25 C 7.652614 5.486730 5.287343 5.200094 5.508801 26 C 3.289507 2.527679 1.516853 2.516186 3.004279 27 C 4.022398 3.635818 2.525820 3.555064 3.568026 28 C 4.602936 4.770996 3.793498 4.696200 4.572141 29 C 4.614744 5.106151 4.334252 5.072556 5.081152 30 C 3.982061 4.384030 3.832056 4.406773 4.702419 31 C 3.266273 3.081950 2.546910 3.134034 3.707946 32 H 3.123128 4.454047 5.119063 6.635897 7.563723 33 H 1.077244 2.824390 3.702176 4.709046 5.898017 34 H 4.704331 2.636353 1.919526 2.479703 3.009572 35 H 4.634531 2.753615 2.157487 1.089612 2.153875 36 H 7.918880 5.584693 5.822003 4.936900 5.688640 37 H 8.707384 6.489312 6.815424 6.306796 7.009193 38 H 10.311613 8.253822 8.534812 8.253654 8.805331 39 H 9.001858 7.131202 6.870193 7.025386 7.144766 40 H 7.110187 4.980087 4.552601 4.566416 4.737467 41 H 4.530839 3.894654 2.722372 3.780401 3.654377 42 H 5.438129 6.153154 5.413603 6.115846 6.037409 43 H 4.437522 5.042203 4.676269 5.095359 5.453644 44 H 2.639339 1.086296 2.183238 2.663897 4.134571 45 H 3.272498 1.087351 2.157226 2.846410 4.213050 46 H 6.183502 4.174979 2.772047 2.157853 1.088361 47 H 6.752562 4.686185 3.498521 2.163477 1.088354 48 H 5.818314 4.236232 2.805392 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715939 6.598199 5.684343 0.000000 20 C 3.586473 2.530809 1.466033 4.218384 0.000000 21 C 4.714135 3.015063 2.496367 3.708436 1.398893 22 C 5.964670 4.392391 3.763910 2.446757 2.417182 23 C 6.305754 5.195478 4.257332 1.427018 2.791367 24 C 5.521169 4.938336 3.753446 2.446555 2.417678 25 C 4.140534 3.761284 2.479084 3.709155 1.398279 26 C 3.835224 6.192010 5.722828 10.258405 6.734904 27 C 4.828150 7.187972 6.530390 10.534594 7.363232 28 C 6.071598 8.466951 7.874991 11.877486 8.739429 29 C 6.522904 8.911622 8.507896 12.899060 9.517990 30 C 5.829130 8.135020 7.910537 12.682447 9.047153 31 C 4.500064 6.781966 6.560210 11.426556 7.714737 32 H 7.059073 8.501015 7.732363 10.104222 8.038246 33 H 5.474207 7.182827 7.017739 11.440552 8.010876 34 H 2.470604 4.214444 3.203801 7.088412 3.802998 35 H 2.117625 4.259870 4.326763 9.774130 5.691204 36 H 3.478433 1.076107 2.207416 6.598727 2.934284 37 H 4.825374 2.718525 2.721963 4.570572 2.155799 38 H 6.851483 5.050293 4.634634 2.667511 3.396655 39 H 6.157526 5.876033 4.619402 2.667716 3.397220 40 H 3.756286 4.032600 2.677010 4.580308 2.144386 41 H 4.848019 7.102748 6.268851 9.801700 6.920715 42 H 7.580100 9.971384 9.579906 13.921385 10.586447 43 H 6.474546 8.684547 8.601584 13.555199 9.809012 44 H 3.044654 4.662570 4.599635 9.535530 5.744069 45 H 2.631680 3.929755 3.455137 7.854417 4.314504 46 H 2.745163 4.782461 4.140529 8.473127 5.014437 47 H 2.699102 4.526536 4.395804 9.382146 5.560846 48 H 3.427872 5.713634 5.374994 10.150560 6.475072 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782773 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015556 9.053928 8.999725 7.885257 6.674641 27 C 8.706739 9.619108 9.369607 8.139329 7.047022 28 C 10.083724 11.000596 10.733164 9.484544 8.413115 29 C 10.820424 11.834052 11.694412 10.505351 9.356626 30 C 10.279602 11.387085 11.407793 10.316704 9.085844 31 C 8.923604 10.050472 10.126592 9.085140 7.826142 32 H 8.965293 9.528970 9.243452 8.345594 7.704804 33 H 8.978257 10.028609 10.214855 9.380541 8.252782 34 H 5.149405 6.027763 5.844303 4.703578 3.518135 35 H 6.802450 8.064191 8.377854 7.511514 6.139680 36 H 2.909872 4.235159 5.267306 5.289004 4.294263 37 H 1.080595 2.125994 3.378671 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399720 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136478 1.079651 41 H 8.286558 9.087262 8.705623 7.418926 6.424046 42 H 11.894988 12.899956 12.734552 11.526083 10.397069 43 H 10.990438 12.148135 12.253615 11.212490 9.951794 44 H 6.707926 7.877698 8.206739 7.445672 6.197837 45 H 5.310353 6.355921 6.568177 5.796812 4.631032 46 H 6.362802 7.338513 7.212635 6.061682 4.841978 47 H 6.749256 7.894676 8.044671 7.084999 5.784426 48 H 7.780734 8.868353 8.852756 7.736709 6.467166 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390002 2.373276 2.711019 2.385951 1.380404 32 H 5.139045 5.138085 5.713519 6.260404 6.255942 33 H 3.393431 4.306811 4.736392 4.447844 3.557542 34 H 3.181755 3.591551 4.973207 5.854978 5.614919 35 H 2.709641 3.938199 4.876654 4.949766 4.038842 36 H 7.234994 8.256650 9.528895 9.938484 9.113449 37 H 8.326189 9.154260 10.513610 11.135689 10.472664 38 H 10.034526 10.646535 12.028930 12.830323 12.335215 39 H 8.101317 8.173133 9.470040 10.584990 10.536386 40 H 5.845884 6.097982 7.446185 8.444976 8.270405 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898796 4.197544 5.176106 5.236881 4.263339 45 H 3.443767 4.433340 5.668866 6.124766 5.451779 46 H 3.360045 3.611775 4.716672 5.485282 5.324359 47 H 3.995972 4.611113 5.522659 5.913014 5.448151 48 H 2.664147 3.038905 3.795324 4.214933 3.949903 31 32 33 34 35 31 C 0.000000 32 H 5.718178 0.000000 33 H 2.931700 4.152732 0.000000 34 H 4.416221 5.387796 5.245906 0.000000 35 H 2.804194 7.004727 4.399330 3.488918 0.000000 36 H 7.763594 9.348393 8.016958 5.250809 5.199753 37 H 9.098582 9.413978 9.050765 5.696925 6.828777 38 H 10.984057 10.350178 10.832969 7.057753 8.936616 39 H 9.377572 8.350020 9.753053 4.964112 8.038101 40 H 7.067459 7.169745 7.724867 2.691336 5.585030 41 H 3.358316 5.064841 5.006052 3.154308 4.414028 42 H 3.376734 6.944050 5.221607 6.904315 5.947109 43 H 2.129375 6.934706 3.784772 6.532455 4.530394 44 H 2.971871 5.153340 2.541463 3.533684 2.451239 45 H 4.131010 4.682106 3.705332 2.395321 3.255526 46 H 4.353272 7.438471 6.391707 2.553094 3.054028 47 H 4.500956 8.579772 6.691603 3.837536 2.508617 48 H 3.199580 7.595503 5.774697 3.652749 2.478192 36 37 38 39 40 36 H 0.000000 37 H 2.263707 0.000000 38 H 4.686252 2.449371 0.000000 39 H 6.303972 4.943486 4.291451 0.000000 40 H 4.768677 4.285771 4.942301 2.466038 0.000000 41 H 8.176002 8.844860 10.138388 7.348755 5.423013 42 H 10.993687 12.213696 13.900999 11.567012 9.466496 43 H 9.610213 11.098930 13.062584 11.485929 9.182602 44 H 5.522597 6.719316 8.685095 7.983332 5.777394 45 H 4.826392 5.502871 7.206464 6.318689 4.272446 46 H 5.800080 6.802257 8.358599 6.287241 3.970716 47 H 5.429708 6.936730 8.818385 7.499576 5.132879 48 H 6.718223 8.072456 9.857063 7.990479 5.625059 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517424 0.000000 44 H 4.657501 6.246346 4.715464 0.000000 45 H 4.478291 7.181650 6.118512 1.767101 0.000000 46 H 3.371592 6.436955 6.187936 4.651612 4.331813 47 H 4.720295 6.816462 6.074748 4.766781 4.906346 48 H 3.315856 5.104034 4.705317 4.427657 4.776916 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389121 0.0704131 0.0657429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6404541808 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6006023423 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3308. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2832 1532. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3308. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2725 372. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000052 0.000005648 0.000002190 2 9 0.000002867 0.000004268 0.000002028 3 9 -0.000002761 -0.000002380 -0.000001221 4 8 -0.000001032 -0.000001325 -0.000000691 5 7 0.000004862 -0.000001188 0.000000156 6 7 0.000004644 -0.000003728 -0.000000966 7 7 0.000007336 -0.000003010 -0.000000213 8 7 -0.000001456 0.000001264 0.000000322 9 7 -0.000003587 -0.000007435 -0.000003269 10 6 0.000006150 -0.000004796 -0.000000994 11 6 0.000006322 -0.000000893 0.000000349 12 6 0.000003090 0.000000587 0.000000619 13 6 0.000000256 0.000000662 0.000000390 14 6 -0.000001139 0.000003173 0.000001057 15 6 -0.000004013 0.000003365 0.000000805 16 6 -0.000000818 0.000003133 0.000001163 17 6 -0.000000307 0.000003980 0.000001482 18 6 -0.000001057 0.000001744 0.000000447 19 6 -0.000003409 -0.000005761 -0.000002836 20 6 -0.000001611 -0.000000263 -0.000000296 21 6 -0.000000899 -0.000000058 -0.000000084 22 6 -0.000001281 -0.000001952 -0.000000930 23 6 -0.000002547 -0.000004032 -0.000001826 24 6 -0.000003430 -0.000004198 -0.000001877 25 6 -0.000002861 -0.000002356 -0.000001258 26 6 0.000000233 0.000000809 0.000000394 27 6 -0.000001184 -0.000000871 -0.000000564 28 6 -0.000001310 -0.000000752 -0.000000418 29 6 -0.000000043 0.000001012 0.000000399 30 6 0.000001391 0.000002765 0.000001131 31 6 0.000001319 0.000002736 0.000001205 32 1 0.000006563 -0.000006660 -0.000001768 33 1 0.000006804 0.000000898 0.000001187 34 1 -0.000001328 -0.000001179 -0.000000587 35 1 -0.000000136 0.000004769 0.000001793 36 1 0.000000103 0.000004822 0.000001867 37 1 0.000000135 0.000001517 0.000000606 38 1 -0.000000821 -0.000001721 -0.000000767 39 1 -0.000004440 -0.000005774 -0.000002786 40 1 -0.000003496 -0.000002488 -0.000001400 41 1 -0.000002302 -0.000002240 -0.000001148 42 1 -0.000000179 0.000001068 0.000000391 43 1 0.000002423 0.000004145 0.000001908 44 1 0.000004007 0.000002345 0.000001377 45 1 0.000003102 0.000000064 0.000000435 46 1 -0.000005018 0.000001765 0.000000064 47 1 -0.000004975 0.000005019 0.000001322 48 1 -0.000004219 0.000003505 0.000000813 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007435 RMS 0.000002781 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 0.000000049 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= 7.96D-11 DEPred=-5.23D-12 R=-1.52D+01 Trust test=-1.52D+01 RLast= 6.07D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-5.95209847D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18302829D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005491 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 0.00000 0.00000 0.00000 0.00000 3.27146 R2 3.23498 -0.00000 0.00000 -0.00000 -0.00000 3.23498 R3 2.56207 0.00000 0.00000 -0.00000 -0.00000 2.56207 R4 2.53989 -0.00000 0.00000 0.00000 0.00000 2.53989 R5 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R6 1.83791 0.00000 0.00000 -0.00000 -0.00000 1.83791 R7 2.54863 0.00000 0.00000 -0.00000 -0.00000 2.54863 R8 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R9 2.72579 0.00000 0.00000 0.00000 0.00000 2.72579 R10 2.49241 -0.00000 0.00000 -0.00000 -0.00000 2.49241 R11 2.56234 0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49187 -0.00000 0.00000 0.00000 0.00000 2.49187 R13 2.45953 -0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60092 -0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19096 0.00000 0.00000 0.00000 0.00000 2.19096 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92501 -0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05480 0.00000 0.00000 -0.00000 -0.00000 2.05480 R21 2.94839 -0.00000 0.00000 -0.00000 -0.00000 2.94839 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05907 0.00000 0.00000 0.00000 0.00000 2.05907 R26 2.05670 0.00000 0.00000 -0.00000 -0.00000 2.05670 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58397 0.00000 0.00000 0.00000 0.00000 2.58397 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69667 -0.00000 0.00000 -0.00000 -0.00000 2.69667 R33 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R34 2.64236 0.00000 0.00000 -0.00000 -0.00000 2.64236 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64087 -0.00000 0.00000 -0.00000 -0.00000 2.64087 R40 2.61221 -0.00000 0.00000 0.00000 0.00000 2.61221 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62874 0.00000 0.00000 -0.00000 -0.00000 2.62874 R44 2.62672 0.00000 0.00000 0.00000 0.00000 2.62672 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 -0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85433 -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 0.000314 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-3.562073D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902582 8.103114 6.706880 2 9 0 -1.698121 11.030790 3.033338 3 9 0 2.321027 9.169910 -0.074352 4 8 0 1.177338 8.315319 4.492173 5 7 0 1.079695 11.286600 4.980813 6 7 0 2.365423 11.070276 5.325830 7 7 0 2.158783 13.024905 4.211948 8 7 0 -0.480473 7.326296 6.511773 9 7 0 3.576966 4.015013 12.028698 10 6 0 2.968374 12.139990 4.844439 11 6 0 0.977450 12.448232 4.315463 12 6 0 0.046934 10.313769 5.240817 13 6 0 0.063493 9.133599 4.239440 14 6 0 -1.258096 8.319208 4.395840 15 6 0 -1.262428 7.089529 3.487057 16 6 0 -1.427851 7.895332 5.824282 17 6 0 -2.170531 7.374826 8.072248 18 6 0 -0.877192 7.027843 7.795468 19 6 0 2.820686 4.525171 11.313152 20 6 0 0.069108 6.385340 8.712506 21 6 0 -0.209327 6.270867 10.078621 22 6 0 0.686394 5.659962 10.934117 23 6 0 1.889790 5.153234 10.432613 24 6 0 2.181316 5.264787 9.070429 25 6 0 1.275671 5.875432 8.223239 26 6 0 0.192687 9.629687 2.811837 27 6 0 1.221281 9.171723 1.994927 28 6 0 1.317594 9.628085 0.693550 29 6 0 0.423877 10.533484 0.153344 30 6 0 -0.604497 11.000376 0.960174 31 6 0 -0.698079 10.542399 2.259026 32 1 0 4.029045 12.289347 4.960796 33 1 0 0.037760 12.824096 3.946461 34 1 0 0.992099 7.854229 5.328234 35 1 0 -2.085126 8.975006 4.125274 36 1 0 -2.727373 7.232166 8.981963 37 1 0 -1.127494 6.672746 10.482537 38 1 0 0.464553 5.578138 11.988069 39 1 0 3.110596 4.872183 8.684037 40 1 0 1.494842 5.956572 7.169187 41 1 0 1.937693 8.464908 2.381609 42 1 0 0.534337 10.864950 -0.868184 43 1 0 -1.329090 11.713565 0.596368 44 1 0 -0.907534 10.831497 5.209378 45 1 0 0.199123 9.920973 6.243256 46 1 0 -0.411963 6.452176 3.721617 47 1 0 -2.177923 6.518005 3.627579 48 1 0 -1.197613 7.387360 2.442085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849425 0.000000 3 F 8.626080 5.410560 0.000000 4 O 4.647119 4.215476 4.784506 0.000000 5 N 5.382604 3.402112 5.619250 3.012774 0.000000 6 N 6.201874 4.665776 5.724974 3.113891 1.348677 7 N 7.487732 4.499035 5.767120 4.818916 2.185701 8 N 2.551103 5.225461 7.390829 2.793795 4.523490 9 N 9.328389 12.568379 13.214922 9.002780 10.430005 10 C 7.364318 5.127044 5.782295 4.237924 2.077012 11 C 6.297109 3.288110 5.641194 4.141515 1.342585 12 C 3.966860 2.903842 5.893296 2.414971 1.442428 13 C 3.993465 2.856098 4.868940 1.405029 2.493534 14 C 2.844633 3.066383 5.789337 2.437342 3.822679 15 C 3.752962 3.991143 5.463769 2.909516 5.033116 16 C 1.731180 4.206365 7.104401 2.955997 4.301155 17 C 1.711879 6.243385 9.474360 4.990961 5.951716 18 C 2.538392 6.274980 8.760771 4.097615 5.467055 19 C 8.171609 11.458534 12.308473 7.974432 9.425841 20 C 3.975452 7.546936 9.488616 4.771185 6.242529 21 C 4.688218 8.631882 10.857717 6.108276 7.266829 22 C 6.059643 9.846522 11.669539 6.985026 8.200949 23 C 6.749052 10.107820 11.256819 6.767215 8.246002 24 C 6.283986 9.205611 9.944673 5.592330 7.362116 25 C 4.971892 7.896596 8.988680 4.459101 6.311297 26 C 5.204083 2.363748 3.615427 2.349602 2.869948 27 C 6.352219 3.613493 2.343365 2.640378 3.661730 28 C 7.503037 4.066538 1.344051 4.021512 4.603031 29 C 7.740857 3.611725 2.347415 4.930862 4.929680 30 C 6.833737 2.344131 3.602713 4.781159 4.368520 31 C 5.531126 1.355791 4.055043 3.669335 3.335033 32 H 8.283768 6.172478 6.164489 4.913729 3.115215 33 H 6.209122 2.657635 5.893497 4.682467 2.125890 34 H 4.138980 4.753354 5.717080 0.972583 3.451021 35 H 2.844842 2.359734 6.090076 3.348652 4.011422 36 H 2.442386 7.132674 10.547892 6.047992 6.851380 37 H 4.410496 8.649204 11.383147 6.625313 7.511877 38 H 6.753078 10.704942 12.722002 8.011785 9.059060 39 H 7.106784 9.642748 9.787914 5.758854 7.680050 40 H 4.915151 7.283402 7.967244 3.582025 5.776723 41 H 6.501318 4.497515 2.583740 2.248332 3.931154 42 H 8.764802 4.498139 2.587584 5.970552 5.889480 43 H 7.269773 2.557576 4.499266 5.745220 5.020748 44 H 3.696865 2.323767 6.411105 3.345478 2.051449 45 H 3.624932 3.890347 6.706619 2.569304 2.057694 46 H 4.223811 4.805376 5.409685 2.567282 5.213662 47 H 3.538332 4.576959 6.401362 3.903285 5.931510 48 H 4.648409 3.724872 4.678757 3.271752 5.180285 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850049 6.687974 0.000000 9 N 9.806784 12.012118 7.606830 0.000000 10 C 1.318929 1.355934 6.151926 10.862744 0.000000 11 C 2.201379 1.318640 5.760516 11.720523 2.082932 12 C 2.440272 3.587302 3.289145 9.910135 3.467998 13 C 3.198413 4.419644 2.953936 9.960771 4.224067 14 C 4.643614 5.818286 2.463280 10.008219 5.715126 15 C 5.691111 6.889038 3.133117 10.287469 6.726762 16 C 4.971686 6.463442 1.301527 8.865655 6.189024 17 C 6.463285 8.097424 2.300812 7.744389 7.715820 18 C 5.740639 7.617316 1.376348 6.843750 7.044927 19 C 8.882212 11.095525 6.465074 1.159408 9.992573 20 C 6.220231 8.288883 2.455741 5.377792 7.515563 21 C 7.228603 9.254341 3.729593 4.819511 8.481807 22 C 7.971419 10.079577 4.867789 3.501338 9.180543 23 C 7.830508 10.036545 5.070831 2.586425 9.011426 24 C 6.910834 9.155587 4.228671 3.501589 8.108444 25 C 6.047227 8.245320 2.849239 4.820646 7.316162 26 C 3.621635 4.165734 4.410020 11.310545 4.258817 27 C 4.001060 4.543247 5.167540 11.524646 4.470197 28 C 4.963454 4.962369 6.510222 12.849004 5.124902 29 C 5.550888 5.068465 7.178685 13.908863 5.573302 30 C 5.280555 4.723183 6.658415 13.740165 5.399225 31 C 4.366805 4.258920 5.336340 12.503170 4.762303 32 H 2.094521 2.144691 6.882816 10.891474 1.077437 33 H 3.224369 2.146985 6.088940 12.467897 3.140519 34 H 3.496997 5.416931 1.961618 8.143545 4.744204 35 H 5.063485 5.866852 3.314896 10.914436 6.006012 36 H 7.350849 8.954517 3.340548 7.705670 8.581805 37 H 7.624328 9.511563 4.075872 5.620151 8.857485 38 H 8.840946 10.899212 5.825715 3.483120 10.017908 39 H 7.088667 9.347321 4.861808 3.484106 8.220934 40 H 5.505075 7.690735 2.492028 5.632027 6.768339 41 H 3.954660 4.918597 4.919575 10.749656 4.542473 42 H 6.462263 5.754300 8.247162 14.916729 6.339110 43 H 6.035815 5.192041 7.413521 14.629944 6.057734 44 H 3.283721 3.899769 3.763648 10.633829 4.107066 45 H 2.618287 4.195339 2.695607 8.930931 3.814378 46 H 5.622653 7.074597 2.924679 9.531994 6.711083 47 H 6.652009 7.841444 3.442854 10.486301 7.718279 48 H 5.880058 6.795566 4.132842 11.228200 6.761231 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439170 1.547847 0.000000 14 C 4.696059 2.528905 1.560222 0.000000 15 C 5.866772 3.896900 2.549975 1.529058 0.000000 16 C 5.365717 2.892103 2.503825 1.499645 2.477762 17 C 7.054266 4.644517 4.772270 3.903892 4.682950 18 C 6.703040 4.263514 4.238447 3.656526 4.326039 19 C 10.730333 8.835995 8.881279 8.881463 9.192144 20 C 7.544384 5.242677 5.249884 4.912731 5.438215 21 C 8.531253 6.309919 6.508895 6.131038 6.725173 22 C 9.485352 7.381090 7.567883 7.321318 7.829449 23 C 9.563937 7.548641 7.585121 7.508343 7.869337 24 C 8.698326 6.686833 6.541509 6.558264 6.809045 25 C 7.652539 5.486663 5.287314 5.200097 5.508848 26 C 3.289520 2.527678 1.516853 2.516186 3.004278 27 C 4.022419 3.635817 2.525820 3.555064 3.568025 28 C 4.602954 4.770994 3.793498 4.696200 4.572140 29 C 4.614753 5.106148 4.334252 5.072556 5.081151 30 C 3.982061 4.384027 3.832056 4.406773 4.702419 31 C 3.266272 3.081947 2.546909 3.134034 3.707946 32 H 3.123128 4.454047 5.119053 6.635890 7.563710 33 H 1.077244 2.824391 3.702197 4.709055 5.898034 34 H 4.704337 2.636346 1.919524 2.479707 3.009584 35 H 4.634527 2.753616 2.157486 1.089612 2.153875 36 H 7.918919 5.584731 5.822019 4.936898 5.688621 37 H 8.707458 6.489373 6.815461 6.306804 7.009184 38 H 10.311651 8.253849 8.534835 8.253662 8.805338 39 H 9.001737 7.131105 6.870150 7.025389 7.144828 40 H 7.110069 4.979981 4.552547 4.566418 4.737533 41 H 4.530865 3.894654 2.722373 3.780400 3.654375 42 H 5.438137 6.153150 5.413603 6.115846 6.037408 43 H 4.437515 5.042200 4.676269 5.095359 5.453645 44 H 2.639333 1.086296 2.183238 2.663894 4.134570 45 H 3.272494 1.087351 2.157227 2.846416 4.213056 46 H 6.183512 4.174980 2.772045 2.157853 1.088361 47 H 6.752566 4.686186 3.498521 2.163478 1.088354 48 H 5.818322 4.236233 2.805392 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715941 6.598199 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714138 3.015060 2.496367 3.708435 1.398893 22 C 5.964673 4.392388 3.763910 2.446757 2.417182 23 C 6.305756 5.195479 4.257333 1.427017 2.791368 24 C 5.521170 4.938340 3.753447 2.446555 2.417679 25 C 4.140535 3.761288 2.479085 3.709155 1.398279 26 C 3.835226 6.192020 5.722832 10.258402 6.734905 27 C 4.828151 7.187980 6.530397 10.534603 7.363240 28 C 6.071599 8.466958 7.874997 11.877498 8.739437 29 C 6.522905 8.911628 8.507900 12.899063 9.517994 30 C 5.829130 8.135027 7.910538 12.682441 9.047151 31 C 4.500065 6.781975 6.560211 11.426545 7.714734 32 H 7.059086 8.501082 7.732396 10.104206 8.038267 33 H 5.474207 7.182842 7.017730 11.440496 8.010852 34 H 2.470610 4.214460 3.203811 7.088412 3.803004 35 H 2.117625 4.259868 4.326762 9.774129 5.691203 36 H 3.478433 1.076107 2.207416 6.598728 2.934285 37 H 4.825378 2.718518 2.721964 4.570571 2.155799 38 H 6.851486 5.050289 4.634634 2.667511 3.396656 39 H 6.157527 5.876037 4.619403 2.667716 3.397221 40 H 3.756288 4.032607 2.677013 4.580307 2.144386 41 H 4.848021 7.102757 6.268860 9.801717 6.920728 42 H 7.580101 9.971389 9.579910 13.921391 10.586452 43 H 6.474546 8.684553 8.601584 13.555188 9.809008 44 H 3.044652 4.662592 4.599626 9.535482 5.744045 45 H 2.631693 3.929801 3.455143 7.854369 4.314487 46 H 2.745165 4.782451 4.140542 8.473179 5.014466 47 H 2.699099 4.526508 4.395808 9.382191 5.560866 48 H 3.427872 5.713621 5.375001 10.150600 6.475091 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421629 1.397490 0.000000 25 C 2.409155 2.782541 2.404172 1.382320 0.000000 26 C 8.015575 9.053943 8.999723 7.885237 6.674620 27 C 8.706763 9.619132 9.369617 8.139321 7.047012 28 C 10.083748 11.000619 10.733175 9.484539 8.413108 29 C 10.820443 11.834070 11.694417 10.505340 9.356614 30 C 10.279616 11.387096 11.407789 10.316684 9.085824 31 C 8.923617 10.050481 10.126584 9.085115 7.826117 32 H 8.965380 9.529041 9.243447 8.345516 7.704733 33 H 8.978266 10.028603 10.214808 9.380460 8.252708 34 H 5.149431 6.027784 5.844305 4.703559 3.518111 35 H 6.802451 8.064191 8.377853 7.511512 6.139677 36 H 2.909865 4.235154 5.267308 5.289010 4.294270 37 H 1.080595 2.125993 3.378670 3.863240 3.393426 38 H 2.140088 1.080150 2.152042 3.399719 3.862673 39 H 3.863039 3.400031 2.151018 1.080277 2.141447 40 H 3.386411 3.862157 3.383975 2.136477 1.079651 41 H 8.286587 9.087292 8.705639 7.418925 6.424041 42 H 11.895007 12.899974 12.734558 11.526075 10.397060 43 H 10.990449 12.148142 12.253606 11.212467 9.951771 44 H 6.707934 7.877691 8.206698 7.445601 6.197768 45 H 5.310380 6.355928 6.568136 5.796729 4.630950 46 H 6.362817 7.338538 7.212682 6.061747 4.842039 47 H 6.749251 7.894684 8.044711 7.085064 5.784488 48 H 7.780743 8.868371 8.852792 7.736758 6.467211 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425216 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390003 2.373277 2.711019 2.385951 1.380404 32 H 5.139013 5.138044 5.713464 6.260343 6.255887 33 H 3.393467 4.306858 4.736443 4.447890 3.557577 34 H 3.181755 3.591553 4.973209 5.854979 5.614919 35 H 2.709641 3.938198 4.876653 4.949765 4.038842 36 H 7.235006 8.256660 9.528902 9.938491 9.113458 37 H 8.326224 9.154298 10.513646 11.135721 10.472693 38 H 10.034550 10.646567 12.028962 12.830349 12.335234 39 H 8.101282 8.173112 9.470023 10.584967 10.536353 40 H 5.845843 6.097951 7.446160 8.444949 8.270371 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898798 4.197546 5.176108 5.236883 4.263341 45 H 3.443765 4.433338 5.668862 6.124762 5.451776 46 H 3.360041 3.611770 4.716668 5.485279 5.324356 47 H 3.995971 4.611113 5.522659 5.913015 5.448153 48 H 2.664147 3.038906 3.795325 4.214933 3.949903 31 32 33 34 35 31 C 0.000000 32 H 5.718137 0.000000 33 H 2.931729 4.152732 0.000000 34 H 4.416220 5.387794 5.245916 0.000000 35 H 2.804193 7.004715 4.399331 3.488921 0.000000 36 H 7.763605 9.348478 8.016977 5.250826 5.199751 37 H 9.098613 9.414124 9.050813 5.696966 6.828782 38 H 10.984074 10.350290 10.832983 7.057783 8.936617 39 H 9.377533 8.349874 9.752942 4.964075 8.038097 40 H 7.067418 7.169604 7.724761 2.691275 5.585027 41 H 3.358316 5.064810 5.006099 3.154311 4.414027 42 H 3.376734 6.943983 5.221651 6.904317 5.947108 43 H 2.129375 6.934650 3.784796 6.532454 4.530395 44 H 2.971872 5.153342 2.541454 3.533675 2.451237 45 H 4.131008 4.682115 3.705324 2.395310 3.255533 46 H 4.353270 7.438460 6.391726 2.553108 3.054027 47 H 4.500957 8.579761 6.691615 3.837546 2.508618 48 H 3.199580 7.595482 5.774720 3.652762 2.478190 36 37 38 39 40 36 H 0.000000 37 H 2.263688 0.000000 38 H 4.686243 2.449369 0.000000 39 H 6.303980 4.943485 4.291450 0.000000 40 H 4.768689 4.285772 4.942300 2.466036 0.000000 41 H 8.176012 8.844900 10.138425 7.348740 5.422986 42 H 10.993693 12.213727 13.901026 11.566992 9.466472 43 H 9.610221 11.098957 13.062599 11.485892 9.182566 44 H 5.522626 6.719361 8.685106 7.983236 5.777297 45 H 4.826446 5.502945 7.206494 6.318574 4.272320 46 H 5.800065 6.802255 8.358616 6.287322 3.970802 47 H 5.429673 6.936699 8.818380 7.499662 5.132972 48 H 6.718204 8.072451 9.857074 7.990542 5.625119 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657503 6.246348 4.715466 0.000000 45 H 4.478289 7.181646 6.118510 1.767101 0.000000 46 H 3.371586 6.436951 6.187934 4.651610 4.331817 47 H 4.720293 6.816463 6.074751 4.766779 4.906353 48 H 3.315857 5.104034 4.705317 4.427656 4.776920 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389121 0.0704133 0.0657427 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6405487906 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6006969495 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= 0.000006 -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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 101. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2184 1230. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 101. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2027 997. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000212 0.000005651 0.000002191 2 9 0.000002910 0.000004313 0.000001955 3 9 -0.000002667 -0.000002405 -0.000001310 4 8 -0.000001133 -0.000001328 -0.000000529 5 7 0.000004559 -0.000001306 -0.000000070 6 7 0.000004539 -0.000003648 -0.000000623 7 7 0.000007324 -0.000003184 -0.000000396 8 7 -0.000001421 0.000001286 0.000000250 9 7 -0.000003654 -0.000007447 -0.000003310 10 6 0.000006233 -0.000004583 -0.000001120 11 6 0.000006497 -0.000000847 0.000000605 12 6 0.000003152 0.000000506 0.000000576 13 6 0.000000274 0.000000951 0.000000239 14 6 -0.000001104 0.000003117 0.000001128 15 6 -0.000004020 0.000003401 0.000000818 16 6 -0.000001038 0.000003153 0.000001001 17 6 -0.000000235 0.000004061 0.000001566 18 6 -0.000001174 0.000001586 0.000000600 19 6 -0.000003124 -0.000005886 -0.000002629 20 6 -0.000001658 -0.000000222 -0.000000274 21 6 -0.000000847 -0.000000042 -0.000000120 22 6 -0.000001412 -0.000001834 -0.000000913 23 6 -0.000002734 -0.000003964 -0.000001794 24 6 -0.000003465 -0.000004209 -0.000002128 25 6 -0.000002874 -0.000002380 -0.000001274 26 6 0.000000100 0.000000903 0.000000249 27 6 -0.000001357 -0.000000812 -0.000000355 28 6 -0.000001369 -0.000000719 -0.000000459 29 6 -0.000000083 0.000001082 0.000000374 30 6 0.000001318 0.000002711 0.000001352 31 6 0.000001593 0.000002441 0.000001132 32 1 0.000006546 -0.000006657 -0.000001739 33 1 0.000006850 0.000000852 0.000001192 34 1 -0.000001318 -0.000001151 -0.000000684 35 1 -0.000000076 0.000004687 0.000001833 36 1 0.000000140 0.000004798 0.000001888 37 1 0.000000158 0.000001595 0.000000613 38 1 -0.000000784 -0.000001692 -0.000000761 39 1 -0.000004409 -0.000005849 -0.000002795 40 1 -0.000003513 -0.000002534 -0.000001411 41 1 -0.000002264 -0.000002233 -0.000001139 42 1 -0.000000160 0.000001060 0.000000374 43 1 0.000002407 0.000004154 0.000001879 44 1 0.000004129 0.000002313 0.000001434 45 1 0.000003150 0.000000072 0.000000391 46 1 -0.000005036 0.000001755 0.000000048 47 1 -0.000004964 0.000005019 0.000001316 48 1 -0.000004196 0.000003463 0.000000830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007447 RMS 0.000002783 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 0.000000056 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= 2.50D-11 DEPred=-3.56D-11 R=-7.02D-01 Trust test=-7.02D-01 RLast= 1.58D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-8.31910598D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46032 0.53968 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002976 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 -0.00000 -0.00000 0.00000 -0.00000 3.27146 R2 3.23498 0.00000 0.00000 -0.00000 0.00000 3.23498 R3 2.56207 -0.00000 0.00000 0.00000 0.00000 2.56207 R4 2.53989 0.00000 -0.00000 0.00000 0.00000 2.53989 R5 2.65512 -0.00000 -0.00000 -0.00000 -0.00000 2.65512 R6 1.83791 -0.00000 0.00000 -0.00000 0.00000 1.83791 R7 2.54863 0.00000 0.00000 0.00000 0.00000 2.54863 R8 2.53712 -0.00000 -0.00000 -0.00000 -0.00000 2.53712 R9 2.72579 -0.00000 -0.00000 0.00000 -0.00000 2.72579 R10 2.49241 0.00000 0.00000 0.00000 0.00000 2.49241 R11 2.56234 -0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49187 -0.00000 -0.00000 -0.00000 -0.00000 2.49187 R13 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-0.00000 -0.00000 -0.00000 0.00095 D98 -3.13370 0.00000 0.00000 -0.00000 0.00000 -3.13370 D99 3.14001 -0.00000 -0.00000 0.00000 -0.00000 3.14001 D100 0.00536 0.00000 -0.00000 0.00000 -0.00000 0.00536 D101 3.13376 0.00000 -0.00000 0.00000 -0.00000 3.13376 D102 -0.00917 -0.00000 -0.00000 -0.00000 -0.00000 -0.00917 D103 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D104 3.13876 -0.00000 -0.00000 -0.00000 -0.00000 3.13876 D105 0.02865 0.00000 0.00000 0.00000 0.00000 0.02865 D106 -3.13394 -0.00000 0.00000 -0.00000 0.00000 -3.13394 D107 -3.11940 0.00000 0.00000 0.00000 0.00000 -3.11940 D108 0.00120 -0.00000 -0.00000 -0.00000 -0.00000 0.00120 D109 3.14133 -0.00000 -0.00000 -0.00000 -0.00000 3.14133 D110 -0.00129 -0.00000 0.00000 0.00000 0.00000 -0.00129 D111 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D112 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D113 -3.13827 0.00000 -0.00000 -0.00000 -0.00000 -3.13827 D114 -0.00100 0.00000 0.00000 -0.00000 0.00000 -0.00100 D115 0.00435 -0.00000 -0.00000 -0.00000 -0.00000 0.00435 D116 -3.14157 -0.00000 -0.00000 -0.00000 -0.00000 -3.14157 D117 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D118 3.13423 -0.00000 -0.00000 0.00000 -0.00000 3.13423 D119 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D120 -0.00298 -0.00000 -0.00000 -0.00000 -0.00000 -0.00298 D121 3.12265 -0.00000 -0.00000 -0.00000 -0.00000 3.12265 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 -0.00000 -0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000172 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-3.507215D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902569 8.103142 6.706890 2 9 0 -1.698131 11.030777 3.033324 3 9 0 2.321044 9.169916 -0.074341 4 8 0 1.177343 8.315335 4.492183 5 7 0 1.079678 11.286613 4.980817 6 7 0 2.365402 11.070303 5.325858 7 7 0 2.158765 13.024916 4.211949 8 7 0 -0.480472 7.326290 6.511770 9 7 0 3.576957 4.014973 12.028680 10 6 0 2.968352 12.140015 4.844464 11 6 0 0.977435 12.448237 4.315452 12 6 0 0.046919 10.313777 5.240815 13 6 0 0.063492 9.133605 4.239441 14 6 0 -1.258092 8.319204 4.395839 15 6 0 -1.262410 7.089521 3.487062 16 6 0 -1.427848 7.895334 5.824282 17 6 0 -2.170518 7.374853 8.072257 18 6 0 -0.877186 7.027852 7.795470 19 6 0 2.820680 4.525140 11.313137 20 6 0 0.069111 6.385340 8.712504 21 6 0 -0.209302 6.270902 10.078627 22 6 0 0.686416 5.659988 10.934119 23 6 0 1.889787 5.153214 10.432603 24 6 0 2.181292 5.264731 9.070411 25 6 0 1.275651 5.875387 8.223226 26 6 0 0.192688 9.629688 2.811837 27 6 0 1.221290 9.171729 1.994933 28 6 0 1.317605 9.628086 0.693554 29 6 0 0.423882 10.533476 0.153341 30 6 0 -0.604498 11.000363 0.960165 31 6 0 -0.698082 10.542390 2.259018 32 1 0 4.029020 12.289382 4.960838 33 1 0 0.037749 12.824088 3.946429 34 1 0 0.992101 7.854239 5.328241 35 1 0 -2.085125 8.974994 4.125266 36 1 0 -2.727355 7.232205 8.981978 37 1 0 -1.127450 6.672819 10.482551 38 1 0 0.464591 5.578192 11.988077 39 1 0 3.110554 4.872092 8.684011 40 1 0 1.494804 5.956500 7.169168 41 1 0 1.937705 8.464921 2.381621 42 1 0 0.534345 10.864939 -0.868188 43 1 0 -1.329096 11.713545 0.596352 44 1 0 -0.907551 10.831500 5.209368 45 1 0 0.199104 9.920985 6.243255 46 1 0 -0.411942 6.452174 3.721630 47 1 0 -2.177902 6.517992 3.627581 48 1 0 -1.197590 7.387347 2.442088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849413 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647111 4.215477 4.784506 0.000000 5 N 5.382575 3.402118 5.619254 3.012771 0.000000 6 N 6.201840 4.665788 5.724997 3.113896 1.348677 7 N 7.487704 4.499044 5.767117 4.818908 2.185701 8 N 2.551103 5.225467 7.390826 2.793796 4.523498 9 N 9.328389 12.568393 13.214911 9.002780 10.430030 10 C 7.364285 5.127056 5.782313 4.237923 2.077012 11 C 6.297084 3.288115 5.641184 4.141506 1.342585 12 C 3.966833 2.903843 5.893297 2.414969 1.442428 13 C 3.993454 2.856098 4.868940 1.405029 2.493534 14 C 2.844635 3.066384 5.789338 2.437343 3.822680 15 C 3.752978 3.991145 5.463770 2.909516 5.033117 16 C 1.731180 4.206365 7.104401 2.955996 4.301150 17 C 1.711879 6.243379 9.474358 4.990954 5.951692 18 C 2.538391 6.274982 8.760767 4.097611 5.467050 19 C 8.171609 11.458546 12.308462 7.974432 9.425862 20 C 3.975452 7.546942 9.488610 4.771182 6.242532 21 C 4.688219 8.631878 10.857702 6.108261 7.266807 22 C 6.059643 9.846522 11.669524 6.985014 8.200936 23 C 6.749051 10.107831 11.256810 6.767214 8.246019 24 C 6.283984 9.205631 9.944672 5.592341 7.362160 25 C 4.971890 7.896614 8.988681 4.459114 6.311338 26 C 5.204075 2.363748 3.615427 2.349602 2.869952 27 C 6.352215 3.613493 2.343365 2.640378 3.661733 28 C 7.503035 4.066538 1.344051 4.021513 4.603036 29 C 7.740854 3.611725 2.347415 4.930862 4.929687 30 C 6.833731 2.344130 3.602713 4.781159 4.368527 31 C 5.531118 1.355791 4.055043 3.669335 3.335040 32 H 8.283733 6.172492 6.164518 4.913731 3.115215 33 H 6.209102 2.657631 5.893472 4.682454 2.125890 34 H 4.138971 4.753355 5.717078 0.972583 3.451023 35 H 2.844842 2.359734 6.090076 3.348653 4.011424 36 H 2.442387 7.132667 10.547889 6.047983 6.851351 37 H 4.410498 8.649189 11.383127 6.625288 7.511830 38 H 6.753079 10.704936 12.721982 8.011766 9.059034 39 H 7.106782 9.642776 9.787919 5.758876 7.680116 40 H 4.915147 7.283429 7.967255 3.582058 5.776791 41 H 6.501315 4.497515 2.583741 2.248332 3.931154 42 H 8.764800 4.498138 2.587584 5.970553 5.889487 43 H 7.269766 2.557575 4.499266 5.745220 5.020756 44 H 3.696838 2.323767 6.411105 3.345478 2.051449 45 H 3.624898 3.890347 6.706621 2.569303 2.057693 46 H 4.223825 4.805378 5.409689 2.567284 5.213663 47 H 3.538359 4.576959 6.401362 3.903287 5.931510 48 H 4.648424 3.724874 4.678755 3.271751 5.180286 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850053 6.687981 0.000000 9 N 9.806802 12.012145 7.606829 0.000000 10 C 1.318929 1.355934 6.151930 10.862765 0.000000 11 C 2.201379 1.318640 5.760524 11.720552 2.082932 12 C 2.440272 3.587302 3.289156 9.910157 3.467998 13 C 3.198420 4.419641 2.953940 9.960776 4.224070 14 C 4.643618 5.818286 2.463278 10.008215 5.715128 15 C 5.691118 6.889036 3.133106 10.287447 6.726767 16 C 4.971680 6.463438 1.301527 8.865654 6.189018 17 C 6.463252 8.097400 2.300812 7.744388 7.715789 18 C 5.740625 7.617310 1.376348 6.843749 7.044914 19 C 8.882226 11.095549 6.465073 1.159408 9.992590 20 C 6.220225 8.288886 2.455740 5.377791 7.515559 21 C 7.228566 9.254316 3.729590 4.819511 8.481771 22 C 7.971392 10.079561 4.867787 3.501338 9.180516 23 C 7.830517 10.036563 5.070830 2.586425 9.011437 24 C 6.910879 9.155634 4.228671 3.501589 8.108491 25 C 6.047268 8.245363 2.849240 4.820646 7.316204 26 C 3.621651 4.165734 4.410022 11.310548 4.258829 27 C 4.001080 4.543244 5.167539 11.524642 4.470210 28 C 4.963478 4.962369 6.510221 12.848999 5.124920 29 C 5.550912 5.068470 7.178686 13.908862 5.573324 30 C 5.280575 4.723191 6.658417 13.740170 5.399245 31 C 4.366822 4.258926 5.336343 12.503177 4.762319 32 H 2.094521 2.144691 6.882818 10.891492 1.077437 33 H 3.224369 2.146985 6.088950 12.467930 3.140519 34 H 3.497003 5.416929 1.961618 8.143545 4.744205 35 H 5.063490 5.866855 3.314896 10.914437 6.006016 36 H 7.350808 8.954488 3.340548 7.705669 8.581766 37 H 7.624261 9.511509 4.075869 5.620152 8.857418 38 H 8.840901 10.899179 5.825712 3.483119 10.017861 39 H 7.088743 9.347395 4.861809 3.484106 8.221013 40 H 5.505154 7.690806 2.492030 5.632028 6.768416 41 H 3.954678 4.918590 4.919573 10.749648 4.542483 42 H 6.462287 5.754306 8.247162 14.916726 6.339133 43 H 6.035835 5.192052 7.413524 14.629951 6.057755 44 H 3.283720 3.899771 3.763661 10.633855 4.107066 45 H 2.618281 4.195339 2.695619 8.930957 3.814374 46 H 5.622660 7.074594 2.924664 9.531964 6.711087 47 H 6.652014 7.841443 3.442843 10.486275 7.718282 48 H 5.880068 6.795565 4.132832 11.228176 6.761238 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439164 1.547847 0.000000 14 C 4.696057 2.528905 1.560222 0.000000 15 C 5.866769 3.896899 2.549975 1.529057 0.000000 16 C 5.365714 2.892100 2.503824 1.499645 2.477762 17 C 7.054248 4.644499 4.772262 3.903892 4.682958 18 C 6.703038 4.263513 4.238445 3.656525 4.326035 19 C 10.730359 8.836015 8.881284 8.881459 9.192123 20 C 7.544391 5.242684 5.249884 4.912729 5.438205 21 C 8.531236 6.309906 6.508884 6.131035 6.725170 22 C 9.485344 7.381085 7.567876 7.321314 7.829441 23 C 9.563957 7.548658 7.585125 7.508340 7.869319 24 C 8.698371 6.686869 6.541524 6.558262 6.809019 25 C 7.652580 5.486699 5.287330 5.200095 5.508823 26 C 3.289514 2.527678 1.516853 2.516186 3.004279 27 C 4.022409 3.635818 2.525820 3.555064 3.568025 28 C 4.602946 4.770995 3.793498 4.696200 4.572141 29 C 4.614748 5.106150 4.334252 5.072556 5.081152 30 C 3.982060 4.384029 3.832056 4.406774 4.702419 31 C 3.266272 3.081948 2.546910 3.134034 3.707946 32 H 3.123128 4.454047 5.119058 6.635894 7.563717 33 H 1.077244 2.824390 3.702186 4.709050 5.898025 34 H 4.704335 2.636350 1.919525 2.479704 3.009577 35 H 4.634529 2.753616 2.157486 1.089612 2.153875 36 H 7.918896 5.584710 5.822010 4.936899 5.688631 37 H 8.707416 6.489339 6.815441 6.306799 7.009189 38 H 10.311629 8.253833 8.534823 8.253658 8.805334 39 H 9.001804 7.131157 6.870174 7.025388 7.144795 40 H 7.110135 4.980039 4.552577 4.566417 4.737497 41 H 4.530853 3.894654 2.722372 3.780400 3.654376 42 H 5.438133 6.153152 5.413603 6.115846 6.037409 43 H 4.437518 5.042202 4.676269 5.095359 5.453645 44 H 2.639336 1.086296 2.183238 2.663895 4.134570 45 H 3.272496 1.087351 2.157227 2.846413 4.213053 46 H 6.183507 4.174979 2.772046 2.157853 1.088361 47 H 6.752564 4.686186 3.498521 2.163478 1.088354 48 H 5.818318 4.236232 2.805392 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715939 6.598199 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714136 3.015062 2.496367 3.708435 1.398893 22 C 5.964672 4.392389 3.763910 2.446757 2.417182 23 C 6.305755 5.195478 4.257333 1.427017 2.791368 24 C 5.521170 4.938338 3.753446 2.446555 2.417678 25 C 4.140534 3.761286 2.479084 3.709155 1.398279 26 C 3.835225 6.192015 5.722830 10.258404 6.734905 27 C 4.828150 7.187976 6.530394 10.534599 7.363236 28 C 6.071599 8.466954 7.874994 11.877492 8.739433 29 C 6.522905 8.911625 8.507898 12.899062 9.517993 30 C 5.829130 8.135023 7.910538 12.682444 9.047152 31 C 4.500064 6.781970 6.560211 11.426551 7.714736 32 H 7.059080 8.501047 7.732380 10.104219 8.038258 33 H 5.474206 7.182831 7.017733 11.440526 8.010864 34 H 2.470607 4.214452 3.203806 7.088412 3.803001 35 H 2.117625 4.259869 4.326763 9.774130 5.691204 36 H 3.478433 1.076107 2.207416 6.598727 2.934284 37 H 4.825375 2.718522 2.721963 4.570572 2.155799 38 H 6.851484 5.050291 4.634634 2.667511 3.396655 39 H 6.157527 5.876035 4.619403 2.667716 3.397220 40 H 3.756287 4.032603 2.677011 4.580307 2.144386 41 H 4.848020 7.102753 6.268855 9.801709 6.920722 42 H 7.580100 9.971386 9.579908 13.921389 10.586450 43 H 6.474546 8.684549 8.601584 13.555194 9.809010 44 H 3.044651 4.662578 4.599629 9.535506 5.744056 45 H 2.631686 3.929776 3.455139 7.854394 4.314496 46 H 2.745163 4.782456 4.140535 8.473151 5.014450 47 H 2.699101 4.526524 4.395807 9.382167 5.560855 48 H 3.427872 5.713629 5.374997 10.150578 6.475081 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421629 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015564 9.053935 8.999724 7.885249 6.674632 27 C 8.706751 9.619119 9.369612 8.139326 7.047018 28 C 10.083735 11.000607 10.733170 9.484543 8.413113 29 C 10.820433 11.834060 11.694415 10.505347 9.356621 30 C 10.279608 11.387090 11.407791 10.316695 9.085835 31 C 8.923609 10.050476 10.126588 9.085129 7.826131 32 H 8.965336 9.529006 9.243454 8.345563 7.704775 33 H 8.978259 10.028604 10.214833 9.380504 8.252748 34 H 5.149417 6.027773 5.844305 4.703570 3.518124 35 H 6.802450 8.064191 8.377853 7.511513 6.139679 36 H 2.909868 4.235157 5.267307 5.289007 4.294266 37 H 1.080595 2.125993 3.378670 3.863240 3.393426 38 H 2.140088 1.080150 2.152042 3.399719 3.862673 39 H 3.863039 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286572 9.087277 8.705632 7.418927 6.424045 42 H 11.894997 12.899964 12.734556 11.526080 10.397066 43 H 10.990443 12.148138 12.253611 11.212480 9.951784 44 H 6.707927 7.877692 8.206718 7.445638 6.197804 45 H 5.310365 6.355923 6.568157 5.796773 4.630993 46 H 6.362809 7.338524 7.212656 6.061711 4.842006 47 H 6.749254 7.894680 8.044690 7.085029 5.784455 48 H 7.780738 8.868361 8.852772 7.736731 6.467186 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390002 2.373276 2.711019 2.385951 1.380404 32 H 5.139029 5.138064 5.713491 6.260372 6.255913 33 H 3.393449 4.306836 4.736418 4.447867 3.557559 34 H 3.181755 3.591552 4.973208 5.854978 5.614919 35 H 2.709641 3.938198 4.876653 4.949765 4.038842 36 H 7.234999 8.256655 9.528899 9.938487 9.113453 37 H 8.326205 9.154277 10.513627 11.135704 10.472677 38 H 10.034537 10.646550 12.028945 12.830335 12.335224 39 H 8.101302 8.173125 9.470034 10.584981 10.536372 40 H 5.845866 6.097969 7.446175 8.444965 8.270390 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898798 4.197546 5.176108 5.236883 4.263341 45 H 3.443766 4.433339 5.668864 6.124764 5.451778 46 H 3.360044 3.611774 4.716672 5.485282 5.324359 47 H 3.995972 4.611113 5.522659 5.913014 5.448152 48 H 2.664147 3.038905 3.795324 4.214934 3.949904 31 32 33 34 35 31 C 0.000000 32 H 5.718156 0.000000 33 H 2.931715 4.152732 0.000000 34 H 4.416221 5.387797 5.245912 0.000000 35 H 2.804193 7.004721 4.399329 3.488919 0.000000 36 H 7.763599 9.348434 8.016964 5.250817 5.199752 37 H 9.098595 9.414047 9.050784 5.696944 6.828779 38 H 10.984064 10.350233 10.832973 7.057767 8.936616 39 H 9.377555 8.349958 9.753003 4.964095 8.038100 40 H 7.067441 7.169684 7.724819 2.691308 5.585028 41 H 3.358316 5.064826 5.006076 3.154309 4.414027 42 H 3.376734 6.944015 5.221630 6.904316 5.947108 43 H 2.129375 6.934676 3.784784 6.532454 4.530394 44 H 2.971872 5.153341 2.541459 3.533680 2.451238 45 H 4.131009 4.682111 3.705328 2.395315 3.255530 46 H 4.353272 7.438466 6.391717 2.553100 3.054028 47 H 4.500957 8.579767 6.691608 3.837541 2.508617 48 H 3.199581 7.595492 5.774708 3.652754 2.478191 36 37 38 39 40 36 H 0.000000 37 H 2.263698 0.000000 38 H 4.686247 2.449370 0.000000 39 H 6.303976 4.943485 4.291451 0.000000 40 H 4.768683 4.285771 4.942301 2.466037 0.000000 41 H 8.176007 8.844879 10.138406 7.348750 5.423002 42 H 10.993690 12.213710 13.901011 11.567004 9.466486 43 H 9.610216 11.098942 13.062590 11.485913 9.182586 44 H 5.522608 6.719334 8.685098 7.983287 5.777349 45 H 4.826417 5.502904 7.206477 6.318635 4.272387 46 H 5.800073 6.802256 8.358606 6.287278 3.970755 47 H 5.429693 6.936717 8.818383 7.499616 5.132922 48 H 6.718215 8.072454 9.857068 7.990508 5.625086 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657503 6.246348 4.715465 0.000000 45 H 4.478290 7.181648 6.118511 1.767101 0.000000 46 H 3.371590 6.436954 6.187936 4.651611 4.331815 47 H 4.720294 6.816463 6.074750 4.766780 4.906350 48 H 3.315855 5.104035 4.705318 4.427657 4.776918 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389121 0.0704132 0.0657428 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6405134866 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6006616461 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1141. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1709 1591. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2544. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3090 1658. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000005645 0.000002204 2 9 0.000002879 0.000004272 0.000002005 3 9 -0.000002754 -0.000002376 -0.000001230 4 8 -0.000001054 -0.000001312 -0.000000642 5 7 0.000004808 -0.000001274 0.000000134 6 7 0.000004549 -0.000003676 -0.000000900 7 7 0.000007372 -0.000003038 -0.000000275 8 7 -0.000001420 0.000001262 0.000000286 9 7 -0.000003653 -0.000007402 -0.000003328 10 6 0.000006175 -0.000004742 -0.000001008 11 6 0.000006379 -0.000000911 0.000000418 12 6 0.000003165 0.000000609 0.000000616 13 6 0.000000246 0.000000684 0.000000344 14 6 -0.000001137 0.000003172 0.000001076 15 6 -0.000004031 0.000003387 0.000000808 16 6 -0.000000888 0.000003139 0.000001132 17 6 -0.000000334 0.000004023 0.000001508 18 6 -0.000001075 0.000001707 0.000000462 19 6 -0.000003158 -0.000005914 -0.000002608 20 6 -0.000001608 -0.000000267 -0.000000268 21 6 -0.000000916 -0.000000032 -0.000000118 22 6 -0.000001407 -0.000001882 -0.000000894 23 6 -0.000002636 -0.000003988 -0.000001881 24 6 -0.000003424 -0.000004192 -0.000002035 25 6 -0.000002891 -0.000002343 -0.000001288 26 6 0.000000204 0.000000819 0.000000363 27 6 -0.000001225 -0.000000858 -0.000000514 28 6 -0.000001282 -0.000000766 -0.000000446 29 6 -0.000000066 0.000001040 0.000000392 30 6 0.000001358 0.000002759 0.000001187 31 6 0.000001363 0.000002679 0.000001189 32 1 0.000006553 -0.000006656 -0.000001758 33 1 0.000006791 0.000000898 0.000001173 34 1 -0.000001333 -0.000001174 -0.000000618 35 1 -0.000000110 0.000004742 0.000001801 36 1 0.000000119 0.000004813 0.000001869 37 1 0.000000158 0.000001537 0.000000607 38 1 -0.000000801 -0.000001718 -0.000000736 39 1 -0.000004417 -0.000005810 -0.000002783 40 1 -0.000003506 -0.000002505 -0.000001394 41 1 -0.000002290 -0.000002238 -0.000001142 42 1 -0.000000170 0.000001065 0.000000381 43 1 0.000002423 0.000004143 0.000001900 44 1 0.000004012 0.000002352 0.000001395 45 1 0.000003109 0.000000059 0.000000419 46 1 -0.000005010 0.000001752 0.000000062 47 1 -0.000004967 0.000005023 0.000001321 48 1 -0.000004210 0.000003493 0.000000814 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007402 RMS 0.000002781 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 0.000000017 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= -6.18D-11 DEPred=-3.51D-11 R= 1.76D+00 Trust test= 1.76D+00 RLast= 8.52D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 0 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-4.26030522D-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= 2.18302827D-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 3.27146 0.00000 0.00000 0.00000 0.00000 3.27146 R2 3.23498 -0.00000 0.00000 -0.00000 -0.00000 3.23498 R3 2.56207 0.00000 0.00000 -0.00000 -0.00000 2.56207 R4 2.53989 -0.00000 0.00000 -0.00000 -0.00000 2.53989 R5 2.65512 -0.00000 0.00000 0.00000 0.00000 2.65512 R6 1.83791 -0.00000 0.00000 -0.00000 -0.00000 1.83791 R7 2.54863 -0.00000 0.00000 -0.00000 -0.00000 2.54863 R8 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R9 2.72579 0.00000 0.00000 0.00000 0.00000 2.72579 R10 2.49241 -0.00000 0.00000 -0.00000 -0.00000 2.49241 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49187 0.00000 0.00000 0.00000 0.00000 2.49187 R13 2.45953 -0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19096 -0.00000 0.00000 -0.00000 -0.00000 2.19096 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05480 0.00000 0.00000 0.00000 0.00000 2.05480 R21 2.94839 -0.00000 0.00000 -0.00000 -0.00000 2.94839 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05907 0.00000 0.00000 0.00000 0.00000 2.05907 R26 2.05670 0.00000 0.00000 0.00000 0.00000 2.05670 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58397 0.00000 0.00000 0.00000 0.00000 2.58397 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69667 0.00000 0.00000 0.00000 0.00000 2.69667 R33 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R34 2.64236 0.00000 0.00000 0.00000 0.00000 2.64236 R35 2.60987 0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64087 0.00000 0.00000 -0.00000 -0.00000 2.64087 R40 2.61221 0.00000 0.00000 0.00000 0.00000 2.61221 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62874 0.00000 0.00000 0.00000 0.00000 2.62874 R44 2.62672 0.00000 0.00000 0.00000 0.00000 2.62672 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 -0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85433 -0.00000 0.00000 -0.00000 -0.00000 1.85433 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12737 -0.00000 0.00000 -0.00000 -0.00000 2.12737 A5 2.23743 -0.00000 0.00000 -0.00000 -0.00000 2.23743 A6 1.78478 0.00000 0.00000 0.00000 0.00000 1.78478 A7 1.78531 -0.00000 0.00000 -0.00000 -0.00000 1.78531 A8 1.95806 -0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01154 0.00000 0.00000 -0.00000 -0.00000 2.01154 A10 2.12122 -0.00000 0.00000 -0.00000 -0.00000 2.12122 A11 2.15040 -0.00000 0.00000 0.00000 0.00000 2.15040 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13894 0.00000 0.00000 0.00000 0.00000 2.13895 A14 2.21680 0.00000 0.00000 -0.00000 -0.00000 2.21680 A15 1.97138 -0.00000 0.00000 -0.00000 -0.00000 1.97138 A16 1.87805 0.00000 0.00000 -0.00000 -0.00000 1.87805 A17 1.88557 0.00000 0.00000 0.00000 0.00000 1.88557 A18 1.93271 0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89845 -0.00000 0.00000 -0.00000 -0.00000 1.89845 A21 1.91363 -0.00000 0.00000 0.00000 0.00000 1.91363 A22 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A23 1.86737 0.00000 0.00000 -0.00000 -0.00000 1.86737 A24 1.90082 0.00000 0.00000 0.00000 0.00000 1.90082 A25 1.93953 -0.00000 0.00000 -0.00000 -0.00000 1.93953 A26 1.91474 -0.00000 0.00000 -0.00000 -0.00000 1.91474 A27 1.94185 -0.00000 0.00000 -0.00000 -0.00000 1.94185 A28 1.91654 0.00000 0.00000 0.00000 0.00000 1.91655 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91611 0.00000 0.00000 -0.00000 -0.00000 1.91611 A31 1.91165 0.00000 0.00000 -0.00000 -0.00000 1.91165 A32 1.89729 -0.00000 0.00000 -0.00000 -0.00000 1.89729 A33 1.91840 -0.00000 0.00000 -0.00000 -0.00000 1.91840 A34 1.92619 -0.00000 0.00000 0.00000 0.00000 1.92619 A35 1.92875 0.00000 0.00000 -0.00000 -0.00000 1.92875 A36 1.89860 0.00000 0.00000 0.00000 0.00000 1.89860 A37 1.89715 0.00000 0.00000 0.00000 0.00000 1.89715 A38 1.89412 0.00000 0.00000 -0.00000 -0.00000 1.89412 A39 1.98586 0.00000 0.00000 0.00000 0.00000 1.98586 A40 2.15092 -0.00000 0.00000 -0.00000 -0.00000 2.15092 A41 2.14637 -0.00000 0.00000 0.00000 0.00000 2.14637 A42 1.92942 -0.00000 0.00000 0.00000 0.00000 1.92942 A43 2.10526 0.00000 0.00000 -0.00000 -0.00000 2.10526 A44 2.24839 0.00000 0.00000 0.00000 0.00000 2.24839 A45 1.98930 0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08563 -0.00000 0.00000 0.00000 0.00000 2.08563 A47 2.20822 -0.00000 0.00000 -0.00000 -0.00000 2.20822 A48 2.11560 0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.09200 -0.00000 0.00000 0.00000 0.00000 2.09200 A50 2.07558 0.00000 0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 -0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09869 0.00000 0.00000 0.00000 0.00000 2.09869 A53 2.07607 0.00000 0.00000 -0.00000 -0.00000 2.07607 A54 2.08995 0.00000 0.00000 0.00000 0.00000 2.08995 A55 2.09985 -0.00000 0.00000 -0.00000 -0.00000 2.09985 A56 2.09336 -0.00000 0.00000 -0.00000 -0.00000 2.09336 A57 2.09376 -0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09498 0.00000 0.00000 0.00000 0.00000 2.09498 A59 2.09444 -0.00000 0.00000 -0.00000 -0.00000 2.09444 A60 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A61 2.09333 -0.00000 0.00000 0.00000 0.00000 2.09333 A62 2.10009 -0.00000 0.00000 -0.00000 -0.00000 2.10009 A63 2.10828 0.00000 0.00000 0.00000 0.00000 2.10828 A64 2.08217 -0.00000 0.00000 0.00000 0.00000 2.08217 A65 2.09272 0.00000 0.00000 -0.00000 -0.00000 2.09272 A66 2.10367 -0.00000 0.00000 -0.00000 -0.00000 2.10367 A67 2.13468 0.00000 0.00000 -0.00000 -0.00000 2.13468 A68 2.04482 0.00000 0.00000 0.00000 0.00000 2.04482 A69 2.08939 0.00000 0.00000 -0.00000 -0.00000 2.08939 A70 2.09042 -0.00000 0.00000 -0.00000 -0.00000 2.09042 A71 2.10338 0.00000 0.00000 0.00000 0.00000 2.10338 A72 2.06839 0.00000 0.00000 0.00000 0.00000 2.06839 A73 2.07459 -0.00000 0.00000 0.00000 0.00000 2.07459 A74 2.14020 0.00000 0.00000 -0.00000 -0.00000 2.14020 A75 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 A76 2.09992 -0.00000 0.00000 -0.00000 -0.00000 2.09992 A77 2.12063 -0.00000 0.00000 -0.00000 -0.00000 2.12063 A78 2.07782 -0.00000 0.00000 -0.00000 -0.00000 2.07782 A79 2.12174 0.00000 0.00000 -0.00000 -0.00000 2.12174 A80 2.08362 -0.00000 0.00000 0.00000 0.00000 2.08362 A81 2.07383 0.00000 0.00000 -0.00000 -0.00000 2.07383 A82 2.05767 0.00000 0.00000 0.00000 0.00000 2.05767 A83 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14146 -0.00000 0.00000 0.00000 0.00000 3.14146 A85 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D1 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D2 3.13292 -0.00000 0.00000 -0.00000 -0.00000 3.13291 D3 0.00533 0.00000 0.00000 0.00000 0.00000 0.00533 D4 -3.12095 0.00000 0.00000 -0.00000 -0.00000 -3.12095 D5 1.24345 0.00000 0.00000 -0.00000 -0.00000 1.24344 D6 -0.85139 -0.00000 0.00000 -0.00000 -0.00000 -0.85140 D7 -2.93463 0.00000 0.00000 -0.00000 -0.00000 -2.93464 D8 0.00645 0.00000 0.00000 0.00000 0.00000 0.00645 D9 3.07608 0.00000 0.00000 0.00000 0.00000 3.07608 D10 -0.00818 -0.00000 0.00000 -0.00000 -0.00000 -0.00818 D11 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-0.00000 -0.00000 -0.00298 D121 3.12265 0.00000 0.00000 0.00000 0.00000 3.12265 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 0.00000 0.00000 0.00000 0.00000 -0.01617 D124 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.957118D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902575 8.103130 6.706886 2 9 0 -1.698127 11.030783 3.033329 3 9 0 2.321037 9.169912 -0.074345 4 8 0 1.177341 8.315329 4.492179 5 7 0 1.079685 11.286607 4.980816 6 7 0 2.365410 11.070292 5.325849 7 7 0 2.158774 13.024910 4.211948 8 7 0 -0.480472 7.326293 6.511772 9 7 0 3.576962 4.014990 12.028687 10 6 0 2.968362 12.140004 4.844456 11 6 0 0.977443 12.448234 4.315456 12 6 0 0.046925 10.313774 5.240816 13 6 0 0.063492 9.133603 4.239441 14 6 0 -1.258094 8.319207 4.395839 15 6 0 -1.262418 7.089524 3.487060 16 6 0 -1.427850 7.895333 5.824283 17 6 0 -2.170524 7.374842 8.072254 18 6 0 -0.877189 7.027848 7.795469 19 6 0 2.820683 4.525154 11.313143 20 6 0 0.069110 6.385340 8.712505 21 6 0 -0.209313 6.270886 10.078625 22 6 0 0.686406 5.659976 10.934117 23 6 0 1.889788 5.153222 10.432607 24 6 0 2.181303 5.264756 9.070418 25 6 0 1.275660 5.875407 8.223232 26 6 0 0.192687 9.629688 2.811837 27 6 0 1.221286 9.171726 1.994930 28 6 0 1.317600 9.628084 0.693553 29 6 0 0.423880 10.533479 0.153341 30 6 0 -0.604498 11.000368 0.960168 31 6 0 -0.698081 10.542394 2.259021 32 1 0 4.029031 12.289367 4.960825 33 1 0 0.037756 12.824090 3.946439 34 1 0 0.992100 7.854235 5.328238 35 1 0 -2.085126 8.975000 4.125270 36 1 0 -2.727363 7.232189 8.981972 37 1 0 -1.127469 6.672786 10.482545 38 1 0 0.464575 5.578166 11.988073 39 1 0 3.110573 4.872133 8.684021 40 1 0 1.494821 5.956533 7.169176 41 1 0 1.937700 8.464915 2.381616 42 1 0 0.534342 10.864942 -0.868187 43 1 0 -1.329093 11.713553 0.596358 44 1 0 -0.907544 10.831500 5.209371 45 1 0 0.199110 9.920981 6.243256 46 1 0 -0.411951 6.452175 3.721625 47 1 0 -2.177911 6.517998 3.627581 48 1 0 -1.197600 7.387353 2.442087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849419 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647114 4.215477 4.784506 0.000000 5 N 5.382587 3.402116 5.619253 3.012772 0.000000 6 N 6.201853 4.665785 5.724990 3.113894 1.348677 7 N 7.487716 4.499042 5.767118 4.818910 2.185701 8 N 2.551103 5.225465 7.390827 2.793795 4.523495 9 N 9.328389 12.568388 13.214914 9.002780 10.430018 10 C 7.364299 5.127053 5.782308 4.237923 2.077012 11 C 6.297095 3.288114 5.641187 4.141508 1.342585 12 C 3.966845 2.903843 5.893296 2.414970 1.442428 13 C 3.993459 2.856098 4.868940 1.405029 2.493534 14 C 2.844634 3.066384 5.789338 2.437343 3.822680 15 C 3.752971 3.991144 5.463769 2.909516 5.033117 16 C 1.731180 4.206366 7.104401 2.955996 4.301152 17 C 1.711879 6.243382 9.474359 4.990957 5.951702 18 C 2.538391 6.274982 8.760769 4.097612 5.467052 19 C 8.171609 11.458541 12.308465 7.974431 9.425852 20 C 3.975452 7.546940 9.488612 4.771183 6.242531 21 C 4.688219 8.631881 10.857708 6.108267 7.266817 22 C 6.059643 9.846523 11.669530 6.985019 8.200942 23 C 6.749052 10.107827 11.256812 6.767214 8.246012 24 C 6.283985 9.205623 9.944671 5.592335 7.362140 25 C 4.971891 7.896607 8.988680 4.459108 6.311320 26 C 5.204079 2.363748 3.615427 2.349602 2.869951 27 C 6.352216 3.613493 2.343365 2.640378 3.661732 28 C 7.503036 4.066538 1.344051 4.021512 4.603035 29 C 7.740856 3.611725 2.347415 4.930862 4.929685 30 C 6.833734 2.344130 3.602713 4.781159 4.368525 31 C 5.531122 1.355791 4.055043 3.669335 3.335038 32 H 8.283747 6.172488 6.164510 4.913730 3.115215 33 H 6.209113 2.657633 5.893479 4.682458 2.125890 34 H 4.138974 4.753355 5.717079 0.972583 3.451022 35 H 2.844842 2.359734 6.090076 3.348652 4.011424 36 H 2.442387 7.132671 10.547891 6.047987 6.851363 37 H 4.410497 8.649197 11.383135 6.625299 7.511851 38 H 6.753079 10.704940 12.721990 8.011774 9.059046 39 H 7.106783 9.642764 9.787914 5.758866 7.680086 40 H 4.915149 7.283417 7.967248 3.582043 5.776760 41 H 6.501316 4.497515 2.583741 2.248332 3.931154 42 H 8.764801 4.498138 2.587584 5.970552 5.889485 43 H 7.269770 2.557575 4.499266 5.745220 5.020754 44 H 3.696850 2.323767 6.411105 3.345478 2.051449 45 H 3.624912 3.890347 6.706620 2.569303 2.057694 46 H 4.223819 4.805377 5.409687 2.567284 5.213662 47 H 3.538348 4.576959 6.401362 3.903286 5.931510 48 H 4.648418 3.724873 4.678756 3.271752 5.180286 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850050 6.687978 0.000000 9 N 9.806792 12.012132 7.606829 0.000000 10 C 1.318929 1.355934 6.151927 10.862753 0.000000 11 C 2.201379 1.318640 5.760521 11.720539 2.082932 12 C 2.440272 3.587302 3.289152 9.910148 3.467998 13 C 3.198418 4.419642 2.953938 9.960774 4.224069 14 C 4.643617 5.818286 2.463279 10.008217 5.715127 15 C 5.691116 6.889037 3.133110 10.287456 6.726765 16 C 4.971682 6.463440 1.301527 8.865655 6.189020 17 C 6.463265 8.097410 2.300812 7.744389 7.715801 18 C 5.740629 7.617312 1.376348 6.843749 7.044918 19 C 8.882218 11.095537 6.465074 1.159408 9.992580 20 C 6.220226 8.288884 2.455740 5.377792 7.515559 21 C 7.228580 9.254327 3.729591 4.819511 8.481785 22 C 7.971402 10.079568 4.867788 3.501338 9.180526 23 C 7.830511 10.036554 5.070831 2.586425 9.011430 24 C 6.910857 9.155612 4.228671 3.501590 8.108468 25 C 6.047248 8.245343 2.849240 4.820646 7.316183 26 C 3.621646 4.165734 4.410021 11.310546 4.258826 27 C 4.001074 4.543245 5.167539 11.524643 4.470206 28 C 4.963471 4.962369 6.510221 12.849000 5.124915 29 C 5.550905 5.068469 7.178685 13.908862 5.573318 30 C 5.280570 4.723189 6.658416 13.740168 5.399240 31 C 4.366818 4.258924 5.336342 12.503174 4.762315 32 H 2.094521 2.144691 6.882816 10.891480 1.077437 33 H 3.224369 2.146985 6.088946 12.467917 3.140519 34 H 3.497000 5.416928 1.961617 8.143545 4.744204 35 H 5.063488 5.866854 3.314896 10.914437 6.006015 36 H 7.350823 8.954501 3.340548 7.705670 8.581781 37 H 7.624289 9.511534 4.075870 5.620152 8.857446 38 H 8.840919 10.899194 5.825714 3.483120 10.017880 39 H 7.088707 9.347360 4.861809 3.484106 8.220976 40 H 5.505117 7.690773 2.492029 5.632028 6.768380 41 H 3.954672 4.918591 4.919573 10.749650 4.542480 42 H 6.462280 5.754304 8.247162 14.916726 6.339127 43 H 6.035829 5.192049 7.413523 14.629948 6.057749 44 H 3.283720 3.899771 3.763657 10.633845 4.107066 45 H 2.618283 4.195339 2.695614 8.930947 3.814375 46 H 5.622657 7.074595 2.924670 9.531976 6.711085 47 H 6.652012 7.841443 3.442847 10.486286 7.718281 48 H 5.880065 6.795565 4.132836 11.228186 6.761236 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439166 1.547847 0.000000 14 C 4.696058 2.528905 1.560222 0.000000 15 C 5.866770 3.896899 2.549975 1.529058 0.000000 16 C 5.365715 2.892101 2.503824 1.499645 2.477762 17 C 7.054257 4.644507 4.772266 3.903892 4.682955 18 C 6.703039 4.263514 4.238445 3.656525 4.326037 19 C 10.730348 8.836007 8.881282 8.881461 9.192132 20 C 7.544389 5.242682 5.249884 4.912730 5.438209 21 C 8.531245 6.309913 6.508889 6.131036 6.725171 22 C 9.485349 7.381088 7.567880 7.321316 7.829444 23 C 9.563949 7.548652 7.585123 7.508341 7.869326 24 C 8.698351 6.686854 6.541517 6.558263 6.809030 25 C 7.652562 5.486684 5.287323 5.200096 5.508833 26 C 3.289516 2.527678 1.516853 2.516186 3.004278 27 C 4.022412 3.635817 2.525820 3.555064 3.568025 28 C 4.602948 4.770995 3.793498 4.696200 4.572140 29 C 4.614750 5.106149 4.334252 5.072556 5.081152 30 C 3.982061 4.384029 3.832056 4.406774 4.702419 31 C 3.266272 3.081948 2.546910 3.134034 3.707946 32 H 3.123128 4.454047 5.119056 6.635893 7.563714 33 H 1.077244 2.824391 3.702190 4.709052 5.898027 34 H 4.704335 2.636348 1.919524 2.479705 3.009580 35 H 4.634529 2.753616 2.157486 1.089612 2.153875 36 H 7.918907 5.584719 5.822014 4.936899 5.688627 37 H 8.707437 6.489355 6.815450 6.306802 7.009186 38 H 10.311640 8.253841 8.534828 8.253660 8.805335 39 H 9.001774 7.131134 6.870163 7.025388 7.144809 40 H 7.110105 4.980013 4.552563 4.566417 4.737512 41 H 4.530856 3.894654 2.722372 3.780400 3.654376 42 H 5.438134 6.153152 5.413603 6.115846 6.037409 43 H 4.437517 5.042202 4.676269 5.095360 5.453645 44 H 2.639336 1.086296 2.183238 2.663895 4.134570 45 H 3.272495 1.087351 2.157227 2.846414 4.213054 46 H 6.183508 4.174980 2.772045 2.157853 1.088361 47 H 6.752565 4.686186 3.498521 2.163478 1.088354 48 H 5.818319 4.236233 2.805392 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367381 0.000000 19 C 7.715940 6.598199 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714137 3.015061 2.496367 3.708435 1.398893 22 C 5.964672 4.392389 3.763910 2.446757 2.417182 23 C 6.305755 5.195479 4.257333 1.427017 2.791368 24 C 5.521170 4.938339 3.753447 2.446555 2.417678 25 C 4.140534 3.761287 2.479085 3.709155 1.398279 26 C 3.835225 6.192017 5.722831 10.258403 6.734905 27 C 4.828150 7.187978 6.530395 10.534600 7.363237 28 C 6.071599 8.466956 7.874995 11.877494 8.739435 29 C 6.522905 8.911626 8.507899 12.899062 9.517993 30 C 5.829130 8.135025 7.910538 12.682443 9.047152 31 C 4.500065 6.781972 6.560211 11.426548 7.714735 32 H 7.059082 8.501060 7.732385 10.104210 8.038259 33 H 5.474207 7.182838 7.017733 11.440514 8.010860 34 H 2.470608 4.214454 3.203808 7.088412 3.803002 35 H 2.117625 4.259869 4.326762 9.774130 5.691203 36 H 3.478433 1.076107 2.207416 6.598728 2.934284 37 H 4.825377 2.718520 2.721964 4.570572 2.155799 38 H 6.851485 5.050290 4.634634 2.667511 3.396655 39 H 6.157527 5.876036 4.619403 2.667716 3.397220 40 H 3.756287 4.032605 2.677012 4.580307 2.144386 41 H 4.848020 7.102754 6.268857 9.801712 6.920723 42 H 7.580100 9.971388 9.579908 13.921389 10.586451 43 H 6.474546 8.684552 8.601584 13.555191 9.809010 44 H 3.044653 4.662585 4.599629 9.535498 5.744053 45 H 2.631689 3.929787 3.455141 7.854384 4.314493 46 H 2.745164 4.782454 4.140538 8.473162 5.014456 47 H 2.699100 4.526517 4.395807 9.382177 5.560859 48 H 3.427872 5.713625 5.374998 10.150587 6.475085 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421629 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015569 9.053939 8.999724 7.885243 6.674627 27 C 8.706756 9.619124 9.369613 8.139323 7.047014 28 C 10.083740 11.000612 10.733172 9.484540 8.413110 29 C 10.820438 11.834064 11.694415 10.505343 9.356617 30 C 10.279612 11.387093 11.407790 10.316690 9.085830 31 C 8.923614 10.050478 10.126586 9.085123 7.826125 32 H 8.965353 9.529018 9.243447 8.345539 7.704754 33 H 8.978264 10.028606 10.214824 9.380485 8.252731 34 H 5.149423 6.027778 5.844305 4.703565 3.518118 35 H 6.802451 8.064191 8.377853 7.511512 6.139678 36 H 2.909867 4.235156 5.267308 5.289009 4.294268 37 H 1.080595 2.125993 3.378670 3.863240 3.393426 38 H 2.140088 1.080150 2.152042 3.399719 3.862673 39 H 3.863039 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286577 9.087282 8.705634 7.418924 6.424042 42 H 11.895001 12.899969 12.734556 11.526077 10.397062 43 H 10.990447 12.148140 12.253609 11.212474 9.951778 44 H 6.707932 7.877694 8.206711 7.445623 6.197789 45 H 5.310372 6.355927 6.568149 5.796755 4.630975 46 H 6.362812 7.338530 7.212667 6.061726 4.842020 47 H 6.749253 7.894681 8.044699 7.085044 5.784469 48 H 7.780740 8.868365 8.852780 7.736742 6.467196 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390003 2.373277 2.711019 2.385951 1.380404 32 H 5.139024 5.138058 5.713483 6.260364 6.255906 33 H 3.393454 4.306842 4.736425 4.447874 3.557564 34 H 3.181755 3.591553 4.973208 5.854979 5.614919 35 H 2.709641 3.938198 4.876653 4.949766 4.038842 36 H 7.235002 8.256657 9.528900 9.938489 9.113455 37 H 8.326214 9.154286 10.513635 11.135712 10.472685 38 H 10.034543 10.646557 12.028952 12.830341 12.335229 39 H 8.101292 8.173118 9.470028 10.584973 10.536363 40 H 5.845855 6.097960 7.446167 8.444956 8.270381 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898798 4.197546 5.176108 5.236883 4.263341 45 H 3.443766 4.433339 5.668863 6.124764 5.451777 46 H 3.360043 3.611772 4.716669 5.485280 5.324357 47 H 3.995971 4.611113 5.522659 5.913014 5.448152 48 H 2.664147 3.038905 3.795324 4.214933 3.949903 31 32 33 34 35 31 C 0.000000 32 H 5.718151 0.000000 33 H 2.931719 4.152732 0.000000 34 H 4.416220 5.387795 5.245913 0.000000 35 H 2.804194 7.004719 4.399330 3.488920 0.000000 36 H 7.763602 9.348450 8.016972 5.250820 5.199752 37 H 9.098604 9.414078 9.050800 5.696953 6.828781 38 H 10.984069 10.350255 10.832981 7.057774 8.936617 39 H 9.377545 8.349918 9.752975 4.964086 8.038098 40 H 7.067430 7.169646 7.724793 2.691293 5.585027 41 H 3.358316 5.064821 5.006082 3.154310 4.414027 42 H 3.376734 6.944006 5.221636 6.904316 5.947109 43 H 2.129375 6.934669 3.784787 6.532454 4.530395 44 H 2.971872 5.153341 2.541458 3.533678 2.451238 45 H 4.131009 4.682112 3.705327 2.395313 3.255530 46 H 4.353271 7.438464 6.391720 2.553103 3.054028 47 H 4.500957 8.579765 6.691610 3.837542 2.508617 48 H 3.199580 7.595489 5.774711 3.652757 2.478190 36 37 38 39 40 36 H 0.000000 37 H 2.263694 0.000000 38 H 4.686246 2.449369 0.000000 39 H 6.303978 4.943485 4.291451 0.000000 40 H 4.768686 4.285772 4.942300 2.466036 0.000000 41 H 8.176009 8.844888 10.138414 7.348744 5.422993 42 H 10.993691 12.213718 13.901018 11.566997 9.466478 43 H 9.610219 11.098950 13.062595 11.485903 9.182577 44 H 5.522617 6.719348 8.685104 7.983265 5.777327 45 H 4.826428 5.502923 7.206485 6.318609 4.272358 46 H 5.800069 6.802255 8.358609 6.287296 3.970775 47 H 5.429685 6.936708 8.818381 7.499636 5.132943 48 H 6.718210 8.072453 9.857070 7.990522 5.625100 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657503 6.246348 4.715465 0.000000 45 H 4.478290 7.181647 6.118511 1.767101 0.000000 46 H 3.371588 6.436952 6.187935 4.651611 4.331816 47 H 4.720293 6.816463 6.074750 4.766780 4.906351 48 H 3.315856 5.104034 4.705317 4.427656 4.776919 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389121 0.0704132 0.0657428 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6404963099 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6006444700 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= -0.000000 -0.000005 0.000006 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 747. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1267 223. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 747. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 3326 2858. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 A.U. after 3 cycles NFock= 3 Conv=0.83D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000139 0.000005662 0.000002189 2 9 0.000002896 0.000004279 0.000001979 3 9 -0.000002701 -0.000002393 -0.000001274 4 8 -0.000001088 -0.000001319 -0.000000606 5 7 0.000004679 -0.000001278 0.000000048 6 7 0.000004556 -0.000003672 -0.000000774 7 7 0.000007351 -0.000003102 -0.000000294 8 7 -0.000001464 0.000001240 0.000000313 9 7 -0.000003677 -0.000007411 -0.000003345 10 6 0.000006216 -0.000004655 -0.000001071 11 6 0.000006421 -0.000000896 0.000000462 12 6 0.000003132 0.000000558 0.000000599 13 6 0.000000267 0.000000814 0.000000286 14 6 -0.000001123 0.000003151 0.000001091 15 6 -0.000004025 0.000003385 0.000000810 16 6 -0.000000935 0.000003148 0.000001067 17 6 -0.000000238 0.000004021 0.000001518 18 6 -0.000001098 0.000001662 0.000000545 19 6 -0.000003006 -0.000005995 -0.000002480 20 6 -0.000001632 -0.000000241 -0.000000274 21 6 -0.000000863 -0.000000022 -0.000000181 22 6 -0.000001497 -0.000001806 -0.000000865 23 6 -0.000002754 -0.000003931 -0.000001900 24 6 -0.000003429 -0.000004200 -0.000002188 25 6 -0.000002948 -0.000002342 -0.000001267 26 6 0.000000136 0.000000883 0.000000315 27 6 -0.000001288 -0.000000826 -0.000000439 28 6 -0.000001345 -0.000000726 -0.000000438 29 6 -0.000000071 0.000001053 0.000000382 30 6 0.000001355 0.000002723 0.000001263 31 6 0.000001488 0.000002562 0.000001181 32 1 0.000006546 -0.000006654 -0.000001748 33 1 0.000006830 0.000000869 0.000001181 34 1 -0.000001315 -0.000001175 -0.000000631 35 1 -0.000000104 0.000004722 0.000001819 36 1 0.000000131 0.000004816 0.000001872 37 1 0.000000172 0.000001568 0.000000620 38 1 -0.000000772 -0.000001703 -0.000000734 39 1 -0.000004402 -0.000005856 -0.000002781 40 1 -0.000003505 -0.000002538 -0.000001390 41 1 -0.000002273 -0.000002238 -0.000001142 42 1 -0.000000169 0.000001061 0.000000383 43 1 0.000002410 0.000004147 0.000001887 44 1 0.000004071 0.000002327 0.000001405 45 1 0.000003126 0.000000074 0.000000406 46 1 -0.000005026 0.000001757 0.000000056 47 1 -0.000004966 0.000005017 0.000001316 48 1 -0.000004206 0.000003480 0.000000828 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007411 RMS 0.000002782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000226 RMS 0.000000043 Search for a local minimum. Step number 122 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 122 DE= 4.00D-11 DEPred=-1.96D-12 R=-2.04D+01 Trust test=-2.04D+01 RLast= 3.52D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 ITU= 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-4.75420448D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18302826D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004899 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 -0.00000 0.00000 -0.00000 -0.00000 3.27146 R2 3.23498 0.00000 0.00000 0.00000 0.00000 3.23498 R3 2.56207 -0.00000 0.00000 0.00000 0.00000 2.56207 R4 2.53989 0.00000 0.00000 -0.00000 -0.00000 2.53989 R5 2.65512 -0.00000 0.00000 -0.00000 -0.00000 2.65512 R6 1.83791 -0.00000 0.00000 0.00000 0.00000 1.83791 R7 2.54863 0.00000 0.00000 0.00000 0.00000 2.54863 R8 2.53712 -0.00000 0.00000 0.00000 0.00000 2.53712 R9 2.72579 -0.00000 0.00000 -0.00000 -0.00000 2.72579 R10 2.49241 0.00000 0.00000 -0.00000 -0.00000 2.49241 R11 2.56234 -0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49187 -0.00000 0.00000 -0.00000 -0.00000 2.49187 R13 2.45953 0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19096 -0.00000 0.00000 -0.00000 -0.00000 2.19096 R16 2.03606 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0.00000 2.64236 R35 2.60987 0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64087 0.00000 0.00000 0.00000 0.00000 2.64087 R40 2.61221 0.00000 0.00000 -0.00000 -0.00000 2.61221 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62874 -0.00000 0.00000 0.00000 0.00000 2.62874 R44 2.62672 -0.00000 0.00000 0.00000 0.00000 2.62672 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85433 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000291 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-2.749079D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902555 8.103174 6.706901 2 9 0 -1.698143 11.030762 3.033307 3 9 0 2.321067 9.169925 -0.074327 4 8 0 1.177348 8.315352 4.492194 5 7 0 1.079657 11.286627 4.980821 6 7 0 2.365376 11.070333 5.325888 7 7 0 2.158742 13.024931 4.211952 8 7 0 -0.480471 7.326282 6.511767 9 7 0 3.576948 4.014928 12.028660 10 6 0 2.968326 12.140045 4.844492 11 6 0 0.977415 12.448243 4.315442 12 6 0 0.046902 10.313785 5.240812 13 6 0 0.063491 9.133611 4.239443 14 6 0 -1.258087 8.319199 4.395837 15 6 0 -1.262389 7.089510 3.487066 16 6 0 -1.427845 7.895335 5.824282 17 6 0 -2.170504 7.374886 8.072269 18 6 0 -0.877180 7.027861 7.795472 19 6 0 2.820674 4.525106 11.313121 20 6 0 0.069115 6.385339 8.712503 21 6 0 -0.209272 6.270948 10.078634 22 6 0 0.686442 5.660023 10.934122 23 6 0 1.889784 5.153191 10.432592 24 6 0 2.181263 5.264663 9.070390 25 6 0 1.275625 5.875330 8.223210 26 6 0 0.192691 9.629689 2.811837 27 6 0 1.221301 9.171736 1.994941 28 6 0 1.317619 9.628088 0.693561 29 6 0 0.423891 10.533468 0.153338 30 6 0 -0.604498 11.000349 0.960155 31 6 0 -0.698085 10.542381 2.259009 32 1 0 4.028990 12.289423 4.960882 33 1 0 0.037731 12.824081 3.946399 34 1 0 0.992102 7.854250 5.328247 35 1 0 -2.085124 8.974980 4.125257 36 1 0 -2.727335 7.232252 8.981995 37 1 0 -1.127396 6.672911 10.482568 38 1 0 0.464640 5.578263 11.988087 39 1 0 3.110502 4.871979 8.683979 40 1 0 1.494757 5.956409 7.169145 41 1 0 1.937721 8.464937 2.381636 42 1 0 0.534357 10.864928 -0.868191 43 1 0 -1.329100 11.713522 0.596335 44 1 0 -0.907572 10.831501 5.209356 45 1 0 0.199082 9.920996 6.243255 46 1 0 -0.411918 6.452171 3.721645 47 1 0 -2.177878 6.517976 3.627581 48 1 0 -1.197563 7.387332 2.442092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849399 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647102 4.215477 4.784507 0.000000 5 N 5.382539 3.402124 5.619257 3.012768 0.000000 6 N 6.201800 4.665799 5.725018 3.113900 1.348677 7 N 7.487669 4.499052 5.767115 4.818901 2.185701 8 N 2.551103 5.225474 7.390824 2.793797 4.523508 9 N 9.328388 12.568408 13.214898 9.002779 10.430057 10 C 7.364247 5.127068 5.782329 4.237922 2.077012 11 C 6.297052 3.288120 5.641174 4.141497 1.342585 12 C 3.966801 2.903845 5.893297 2.414968 1.442428 13 C 3.993442 2.856099 4.868940 1.405029 2.493534 14 C 2.844637 3.066384 5.789339 2.437344 3.822680 15 C 3.752998 3.991146 5.463772 2.909517 5.033117 16 C 1.731179 4.206365 7.104401 2.955994 4.301146 17 C 1.711879 6.243371 9.474355 4.990944 5.951664 18 C 2.538391 6.274983 8.760763 4.097605 5.467043 19 C 8.171608 11.458559 12.308450 7.974430 9.425886 20 C 3.975452 7.546947 9.488603 4.771178 6.242536 21 C 4.688220 8.631871 10.857685 6.108242 7.266778 22 C 6.059644 9.846520 11.669505 6.984998 8.200919 23 C 6.749050 10.107842 11.256798 6.767212 8.246038 24 C 6.283982 9.205654 9.944671 5.592355 7.362212 25 C 4.971888 7.896636 8.988683 4.459130 6.311388 26 C 5.204067 2.363749 3.615427 2.349602 2.869955 27 C 6.352211 3.613493 2.343365 2.640379 3.661736 28 C 7.503032 4.066538 1.344051 4.021513 4.603040 29 C 7.740850 3.611724 2.347415 4.930863 4.929693 30 C 6.833724 2.344130 3.602712 4.781160 4.368534 31 C 5.531108 1.355791 4.055043 3.669335 3.335046 32 H 8.283693 6.172505 6.164544 4.913733 3.115215 33 H 6.209075 2.657628 5.893447 4.682441 2.125889 34 H 4.138962 4.753357 5.717077 0.972583 3.451027 35 H 2.844842 2.359735 6.090077 3.348653 4.011426 36 H 2.442388 7.132657 10.547886 6.047972 6.851316 37 H 4.410499 8.649168 11.383102 6.625257 7.511769 38 H 6.753081 10.704927 12.721958 8.011743 9.058998 39 H 7.106779 9.642809 9.787925 5.758903 7.680196 40 H 4.915142 7.283462 7.967268 3.582098 5.776876 41 H 6.501312 4.497515 2.583741 2.248333 3.931154 42 H 8.764797 4.498138 2.587583 5.970553 5.889493 43 H 7.269758 2.557575 4.499266 5.745221 5.020764 44 H 3.696805 2.323768 6.411104 3.345477 2.051449 45 H 3.624858 3.890348 6.706622 2.569302 2.057693 46 H 4.223841 4.805380 5.409695 2.567286 5.213663 47 H 3.538392 4.576958 6.401364 3.903288 5.931511 48 H 4.648443 3.724876 4.678756 3.271749 5.180287 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850059 6.687989 0.000000 9 N 9.806824 12.012176 7.606827 0.000000 10 C 1.318929 1.355934 6.151936 10.862790 0.000000 11 C 2.201379 1.318640 5.760534 11.720584 2.082932 12 C 2.440272 3.587302 3.289167 9.910181 3.467998 13 C 3.198427 4.419639 2.953944 9.960782 4.224073 14 C 4.643622 5.818286 2.463276 10.008211 5.715131 15 C 5.691124 6.889036 3.133093 10.287422 6.726771 16 C 4.971674 6.463434 1.301527 8.865653 6.189012 17 C 6.463215 8.097371 2.300812 7.744388 7.715753 18 C 5.740610 7.617302 1.376347 6.843748 7.044900 19 C 8.882244 11.095575 6.465071 1.159408 9.992610 20 C 6.220220 8.288889 2.455739 5.377791 7.515555 21 C 7.228521 9.254282 3.729587 4.819511 8.481726 22 C 7.971359 10.079539 4.867785 3.501338 9.180483 23 C 7.830529 10.036583 5.070828 2.586426 9.011450 24 C 6.910934 9.155692 4.228671 3.501590 8.108549 25 C 6.047321 8.245416 2.849241 4.820646 7.316257 26 C 3.621666 4.165735 4.410024 11.310550 4.258840 27 C 4.001098 4.543242 5.167538 11.524637 4.470223 28 C 4.963498 4.962369 6.510220 12.848992 5.124937 29 C 5.550933 5.068475 7.178686 13.908860 5.573343 30 C 5.280594 4.723199 6.658419 13.740174 5.399264 31 C 4.366838 4.258932 5.336346 12.503184 4.762334 32 H 2.094521 2.144691 6.882823 10.891514 1.077437 33 H 3.224369 2.146985 6.088961 12.467966 3.140519 34 H 3.497010 5.416928 1.961617 8.143546 4.744209 35 H 5.063494 5.866857 3.314898 10.914437 6.006021 36 H 7.350761 8.954451 3.340548 7.705668 8.581720 37 H 7.624180 9.511440 4.075864 5.620153 8.857335 38 H 8.840845 10.899135 5.825709 3.483120 10.017803 39 H 7.088835 9.347487 4.861810 3.484106 8.221111 40 H 5.505252 7.690896 2.492032 5.632029 6.768513 41 H 3.954693 4.918583 4.919570 10.749638 4.542491 42 H 6.462309 5.754311 8.247161 14.916723 6.339154 43 H 6.035853 5.192063 7.413527 14.629959 6.057774 44 H 3.283719 3.899773 3.763675 10.633884 4.107066 45 H 2.618276 4.195339 2.695632 8.930987 3.814371 46 H 5.622667 7.074593 2.924646 9.531931 6.711091 47 H 6.652019 7.841443 3.442829 10.486247 7.718286 48 H 5.880077 6.795566 4.132820 11.228149 6.761245 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439160 1.547846 0.000000 14 C 4.696056 2.528904 1.560223 0.000000 15 C 5.866766 3.896898 2.549975 1.529057 0.000000 16 C 5.365710 2.892096 2.503822 1.499645 2.477763 17 C 7.054225 4.644476 4.772253 3.903893 4.682968 18 C 6.703035 4.263509 4.238442 3.656523 4.326031 19 C 10.730387 8.836037 8.881289 8.881455 9.192100 20 C 7.544398 5.242691 5.249885 4.912726 5.438193 21 C 8.531212 6.309887 6.508870 6.131030 6.725167 22 C 9.485331 7.381076 7.567866 7.321310 7.829432 23 C 9.563980 7.548676 7.585129 7.508336 7.869298 24 C 8.698425 6.686912 6.541541 6.558259 6.808988 25 C 7.652631 5.486742 5.287349 5.200093 5.508793 26 C 3.289508 2.527679 1.516853 2.516187 3.004280 27 C 4.022400 3.635818 2.525820 3.555065 3.568028 28 C 4.602938 4.770996 3.793498 4.696201 4.572143 29 C 4.614744 5.106151 4.334252 5.072557 5.081155 30 C 3.982060 4.384030 3.832056 4.406774 4.702421 31 C 3.266272 3.081950 2.546910 3.134035 3.707948 32 H 3.123128 4.454047 5.119063 6.635898 7.563724 33 H 1.077244 2.824390 3.702177 4.709045 5.898017 34 H 4.704335 2.636354 1.919526 2.479702 3.009569 35 H 4.634530 2.753615 2.157487 1.089612 2.153875 36 H 7.918867 5.584683 5.821999 4.936900 5.688645 37 H 8.707360 6.489294 6.815414 6.306793 7.009196 38 H 10.311598 8.253811 8.534806 8.253652 8.805331 39 H 9.001886 7.131220 6.870202 7.025387 7.144755 40 H 7.110216 4.980108 4.552613 4.566417 4.737454 41 H 4.530841 3.894654 2.722372 3.780402 3.654378 42 H 5.438129 6.153153 5.413603 6.115847 6.037412 43 H 4.437520 5.042204 4.676269 5.095360 5.453647 44 H 2.639339 1.086296 2.183238 2.663896 4.134571 45 H 3.272498 1.087352 2.157226 2.846410 4.213050 46 H 6.183504 4.174979 2.772047 2.157853 1.088361 47 H 6.752562 4.686185 3.498521 2.163477 1.088354 48 H 5.818315 4.236232 2.805391 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715938 6.598199 5.684343 0.000000 20 C 3.586473 2.530809 1.466033 4.218384 0.000000 21 C 4.714134 3.015064 2.496367 3.708436 1.398893 22 C 5.964670 4.392391 3.763910 2.446757 2.417182 23 C 6.305753 5.195478 4.257332 1.427018 2.791367 24 C 5.521169 4.938336 3.753446 2.446555 2.417678 25 C 4.140534 3.761284 2.479084 3.709155 1.398279 26 C 3.835224 6.192008 5.722827 10.258406 6.734904 27 C 4.828150 7.187971 6.530390 10.534593 7.363232 28 C 6.071599 8.466950 7.874990 11.877486 8.739429 29 C 6.522904 8.911621 8.507895 12.899060 9.517990 30 C 5.829130 8.135018 7.910536 12.682448 9.047152 31 C 4.500064 6.781963 6.560209 11.426557 7.714737 32 H 7.059073 8.501007 7.732363 10.104236 8.038250 33 H 5.474203 7.182815 7.017735 11.440558 8.010876 34 H 2.470604 4.214442 3.203800 7.088412 3.802997 35 H 2.117625 4.259870 4.326763 9.774130 5.691204 36 H 3.478434 1.076107 2.207416 6.598726 2.934283 37 H 4.825372 2.718527 2.721963 4.570573 2.155798 38 H 6.851482 5.050294 4.634634 2.667511 3.396655 39 H 6.157527 5.876032 4.619402 2.667716 3.397220 40 H 3.756286 4.032598 2.677009 4.580308 2.144386 41 H 4.848020 7.102748 6.268850 9.801699 6.920715 42 H 7.580100 9.971383 9.579905 13.921385 10.586447 43 H 6.474546 8.684544 8.601583 13.555200 9.809012 44 H 3.044650 4.662559 4.599630 9.535533 5.744067 45 H 2.631679 3.929746 3.455134 7.854420 4.314504 46 H 2.745162 4.782463 4.140526 8.473119 5.014431 47 H 2.699104 4.526543 4.395806 9.382141 5.560844 48 H 3.427872 5.713638 5.374992 10.150553 6.475068 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782773 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015551 9.053924 8.999725 7.885262 6.674647 27 C 8.706734 9.619104 9.369607 8.139333 7.047026 28 C 10.083719 11.000591 10.733164 9.484547 8.413119 29 C 10.820420 11.834048 11.694412 10.505355 9.356630 30 C 10.279597 11.387082 11.407794 10.316709 9.085849 31 C 8.923599 10.050468 10.126593 9.085145 7.826147 32 H 8.965283 9.528964 9.243463 8.345622 7.704829 33 H 8.978245 10.028600 10.214859 9.380555 8.252795 34 H 5.149400 6.027759 5.844303 4.703583 3.518141 35 H 6.802449 8.064190 8.377854 7.511515 6.139681 36 H 2.909873 4.235160 5.267306 5.289003 4.294261 37 H 1.080595 2.125994 3.378671 3.863241 3.393426 38 H 2.140089 1.080150 2.152043 3.399720 3.862674 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383976 2.136478 1.079651 41 H 8.286553 9.087258 8.705622 7.418929 6.424050 42 H 11.894983 12.899952 12.734552 11.526086 10.397073 43 H 10.990434 12.148131 12.253616 11.212495 9.951799 44 H 6.707916 7.877690 8.206741 7.445681 6.197846 45 H 5.310343 6.355914 6.568179 5.796825 4.631045 46 H 6.362800 7.338509 7.212627 6.061670 4.841966 47 H 6.749260 7.894678 8.044667 7.084989 5.784416 48 H 7.780733 8.868350 8.852750 7.736700 6.467158 26 27 28 29 30 26 C 0.000000 27 C 1.391072 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390003 2.373276 2.711019 2.385951 1.380404 32 H 5.139044 5.138083 5.713516 6.260399 6.255937 33 H 3.393433 4.306814 4.736395 4.447846 3.557543 34 H 3.181755 3.591551 4.973207 5.854978 5.614919 35 H 2.709641 3.938198 4.876654 4.949766 4.038842 36 H 7.234991 8.256649 9.528894 9.938482 9.113447 37 H 8.326180 9.154252 10.513602 11.135681 10.472655 38 H 10.034519 10.646528 12.028923 12.830316 12.335209 39 H 8.101326 8.173141 9.470047 10.584998 10.536395 40 H 5.845895 6.097991 7.446193 8.444985 8.270415 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898797 4.197545 5.176107 5.236882 4.263341 45 H 3.443767 4.433340 5.668865 6.124765 5.451779 46 H 3.360048 3.611779 4.716677 5.485287 5.324363 47 H 3.995972 4.611114 5.522660 5.913015 5.448152 48 H 2.664148 3.038905 3.795325 4.214936 3.949906 31 32 33 34 35 31 C 0.000000 32 H 5.718174 0.000000 33 H 2.931701 4.152732 0.000000 34 H 4.416221 5.387802 5.245909 0.000000 35 H 2.804194 7.004726 4.399328 3.488918 0.000000 36 H 7.763591 9.348382 8.016943 5.250806 5.199754 37 H 9.098573 9.413954 9.050741 5.696916 6.828775 38 H 10.984050 10.350163 10.832954 7.057747 8.936615 39 H 9.377581 8.350063 9.753077 4.964120 8.038103 40 H 7.067470 7.169786 7.724891 2.691350 5.585031 41 H 3.358316 5.064841 5.006055 3.154307 4.414028 42 H 3.376734 6.944044 5.221609 6.904315 5.947109 43 H 2.129375 6.934700 3.784772 6.532455 4.530395 44 H 2.971872 5.153340 2.541463 3.533684 2.451239 45 H 4.131010 4.682107 3.705332 2.395321 3.255528 46 H 4.353276 7.438473 6.391709 2.553090 3.054028 47 H 4.500956 8.579773 6.691602 3.837534 2.508616 48 H 3.199583 7.595502 5.774698 3.652744 2.478193 36 37 38 39 40 36 H 0.000000 37 H 2.263711 0.000000 38 H 4.686254 2.449371 0.000000 39 H 6.303970 4.943486 4.291451 0.000000 40 H 4.768675 4.285771 4.942301 2.466038 0.000000 41 H 8.176001 8.844852 10.138381 7.348762 5.423023 42 H 10.993686 12.213687 13.900992 11.567019 9.466504 43 H 9.610210 11.098921 13.062577 11.485938 9.182611 44 H 5.522584 6.719297 8.685083 7.983347 5.777411 45 H 4.826381 5.502851 7.206452 6.318709 4.272470 46 H 5.800083 6.802258 8.358597 6.287226 3.970698 47 H 5.429718 6.936740 8.818391 7.499561 5.132862 48 H 6.718228 8.072458 9.857062 7.990468 5.625047 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517424 0.000000 44 H 4.657502 6.246348 4.715465 0.000000 45 H 4.478290 7.181649 6.118513 1.767102 0.000000 46 H 3.371596 6.436960 6.187940 4.651612 4.331811 47 H 4.720296 6.816464 6.074749 4.766780 4.906346 48 H 3.315854 5.104037 4.705321 4.427658 4.776915 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389122 0.0704130 0.0657430 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6405505112 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6006986699 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= 0.000001 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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1632. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 3126 2661. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 237. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2000 60. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 A.U. after 4 cycles NFock= 4 Conv=0.73D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000050 0.000005650 0.000002176 2 9 0.000002886 0.000004220 0.000002024 3 9 -0.000002711 -0.000002405 -0.000001247 4 8 -0.000001007 -0.000001336 -0.000000746 5 7 0.000004730 -0.000001221 0.000000246 6 7 0.000004521 -0.000003751 -0.000001061 7 7 0.000007459 -0.000002970 -0.000000190 8 7 -0.000001490 0.000001237 0.000000331 9 7 -0.000003580 -0.000007435 -0.000003273 10 6 0.000006214 -0.000004641 -0.000000995 11 6 0.000006338 -0.000001097 0.000000335 12 6 0.000003139 0.000000664 0.000000637 13 6 0.000000188 0.000000707 0.000000345 14 6 -0.000001118 0.000003204 0.000001031 15 6 -0.000004027 0.000003337 0.000000770 16 6 -0.000000803 0.000003184 0.000001132 17 6 -0.000000233 0.000003940 0.000001461 18 6 -0.000001054 0.000001764 0.000000550 19 6 -0.000003302 -0.000005842 -0.000002718 20 6 -0.000001622 -0.000000252 -0.000000354 21 6 -0.000000853 -0.000000064 -0.000000122 22 6 -0.000001361 -0.000001927 -0.000000874 23 6 -0.000002646 -0.000003975 -0.000001884 24 6 -0.000003378 -0.000004201 -0.000001957 25 6 -0.000002963 -0.000002313 -0.000001244 26 6 0.000000133 0.000000872 0.000000407 27 6 -0.000001260 -0.000000837 -0.000000492 28 6 -0.000001351 -0.000000687 -0.000000457 29 6 -0.000000056 0.000001001 0.000000410 30 6 0.000001386 0.000002735 0.000001206 31 6 0.000001443 0.000002662 0.000001219 32 1 0.000006552 -0.000006669 -0.000001763 33 1 0.000006810 0.000000918 0.000001175 34 1 -0.000001308 -0.000001214 -0.000000543 35 1 -0.000000130 0.000004757 0.000001802 36 1 0.000000097 0.000004835 0.000001845 37 1 0.000000137 0.000001506 0.000000616 38 1 -0.000000796 -0.000001725 -0.000000779 39 1 -0.000004428 -0.000005794 -0.000002775 40 1 -0.000003484 -0.000002497 -0.000001401 41 1 -0.000002268 -0.000002271 -0.000001147 42 1 -0.000000179 0.000001063 0.000000397 43 1 0.000002425 0.000004146 0.000001893 44 1 0.000004039 0.000002345 0.000001379 45 1 0.000003078 0.000000081 0.000000411 46 1 -0.000005016 0.000001767 0.000000065 47 1 -0.000004971 0.000005019 0.000001323 48 1 -0.000004227 0.000003510 0.000000839 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007459 RMS 0.000002781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000190 RMS 0.000000043 Search for a local minimum. Step number 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= -4.59D-11 DEPred=-2.75D-11 R= 1.67D+00 Trust test= 1.67D+00 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 ITU= 0 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-4.78316507D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18302832D-03 Quartic linear search produced a step of -0.15924. Iteration 1 RMS(Cart)= 0.00000985 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 0.00000 0.00000 -0.00000 0.00000 3.27146 R2 3.23498 0.00000 -0.00000 -0.00000 -0.00000 3.23498 R3 2.56207 -0.00000 -0.00000 -0.00000 -0.00000 2.56207 R4 2.53989 0.00000 0.00000 0.00000 0.00000 2.53989 R5 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R6 1.83791 0.00000 -0.00000 0.00000 0.00000 1.83792 R7 2.54863 -0.00000 -0.00000 -0.00000 -0.00000 2.54863 R8 2.53712 -0.00000 -0.00000 -0.00000 -0.00000 2.53712 R9 2.72579 -0.00000 0.00000 -0.00000 -0.00000 2.72579 R10 2.49241 0.00000 0.00000 0.00000 0.00000 2.49241 R11 2.56234 -0.00000 -0.00000 -0.00000 -0.00000 2.56234 R12 2.49187 0.00000 0.00000 0.00000 0.00000 2.49187 R13 2.45953 -0.00000 -0.00000 -0.00000 -0.00000 2.45953 R14 2.60092 -0.00000 0.00000 -0.00000 0.00000 2.60092 R15 2.19096 0.00000 0.00000 0.00000 0.00000 2.19096 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92501 0.00000 0.00000 -0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05480 -0.00000 -0.00000 -0.00000 -0.00000 2.05480 R21 2.94839 -0.00000 -0.00000 -0.00000 -0.00000 2.94839 R22 2.86644 -0.00000 -0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 -0.00000 0.00000 -0.00000 0.00000 2.83392 R25 2.05907 0.00000 0.00000 0.00000 0.00000 2.05907 R26 2.05670 0.00000 -0.00000 0.00000 0.00000 2.05670 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 -0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58397 0.00000 0.00000 0.00000 0.00000 2.58397 R30 2.03355 -0.00000 -0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69667 -0.00000 -0.00000 -0.00000 -0.00000 2.69667 R33 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R34 2.64236 -0.00000 -0.00000 -0.00000 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1.56208 A2 1.85433 0.00000 -0.00000 0.00000 -0.00000 1.85433 A3 1.91575 -0.00000 -0.00000 -0.00000 -0.00000 1.91575 A4 2.12737 -0.00000 -0.00000 -0.00000 -0.00000 2.12737 A5 2.23743 0.00000 0.00000 0.00000 0.00000 2.23743 A6 1.78478 0.00000 0.00000 0.00000 0.00000 1.78478 A7 1.78531 -0.00000 -0.00000 -0.00000 -0.00000 1.78531 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01154 -0.00000 -0.00000 -0.00000 -0.00000 2.01154 A10 2.12122 0.00000 -0.00000 0.00000 0.00000 2.12122 A11 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A12 1.92736 -0.00000 -0.00000 0.00000 0.00000 1.92736 A13 2.13894 0.00000 0.00000 -0.00000 0.00000 2.13894 A14 2.21680 -0.00000 -0.00000 -0.00000 -0.00000 2.21680 A15 1.97138 -0.00000 -0.00000 -0.00000 -0.00000 1.97138 A16 1.87805 0.00000 -0.00000 0.00000 0.00000 1.87805 A17 1.88557 0.00000 0.00000 -0.00000 -0.00000 1.88557 A18 1.93271 0.00000 -0.00000 0.00000 0.00000 1.93271 A19 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89846 -0.00000 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0.00536 -0.00000 0.00000 -0.00000 -0.00000 0.00536 D101 3.13376 -0.00000 0.00000 -0.00000 -0.00000 3.13376 D102 -0.00917 0.00000 0.00000 -0.00000 -0.00000 -0.00917 D103 -0.00150 -0.00000 -0.00000 0.00000 0.00000 -0.00150 D104 3.13875 0.00000 0.00000 0.00000 0.00000 3.13876 D105 0.02865 -0.00000 -0.00000 0.00000 0.00000 0.02865 D106 -3.13394 0.00000 -0.00000 0.00000 0.00000 -3.13394 D107 -3.11940 -0.00000 -0.00000 -0.00000 -0.00000 -3.11940 D108 0.00120 0.00000 0.00000 -0.00000 -0.00000 0.00120 D109 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D110 -0.00129 -0.00000 -0.00000 -0.00000 -0.00000 -0.00129 D111 0.00109 -0.00000 -0.00000 -0.00000 -0.00000 0.00109 D112 -3.14153 -0.00000 -0.00000 -0.00000 -0.00000 -3.14153 D113 -3.13827 -0.00000 -0.00000 -0.00000 -0.00000 -3.13827 D114 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D115 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D117 -0.00453 -0.00000 -0.00000 -0.00000 -0.00000 -0.00453 D118 3.13423 0.00000 -0.00000 0.00000 0.00000 3.13423 D119 3.14144 -0.00000 -0.00000 -0.00000 -0.00000 3.14144 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12265 0.00000 0.00000 0.00000 0.00000 3.12265 D122 0.00187 0.00000 -0.00000 0.00000 0.00000 0.00187 D123 -0.01617 0.00000 0.00000 0.00000 0.00000 -0.01617 D124 -3.13695 -0.00000 -0.00000 -0.00000 -0.00000 -3.13695 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-7.042479D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902557 8.103171 6.706900 2 9 0 -1.698144 11.030766 3.033309 3 9 0 2.321059 9.169921 -0.074331 4 8 0 1.177347 8.315354 4.492193 5 7 0 1.079662 11.286625 4.980822 6 7 0 2.365379 11.070327 5.325894 7 7 0 2.158757 13.024923 4.211952 8 7 0 -0.480472 7.326285 6.511768 9 7 0 3.576952 4.014938 12.028662 10 6 0 2.968335 12.140035 4.844498 11 6 0 0.977428 12.448239 4.315438 12 6 0 0.046902 10.313788 5.240812 13 6 0 0.063489 9.133613 4.239443 14 6 0 -1.258088 8.319201 4.395838 15 6 0 -1.262390 7.089512 3.487067 16 6 0 -1.427845 7.895337 5.824283 17 6 0 -2.170507 7.374881 8.072266 18 6 0 -0.877181 7.027860 7.795472 19 6 0 2.820676 4.525113 11.313123 20 6 0 0.069114 6.385339 8.712503 21 6 0 -0.209280 6.270935 10.078632 22 6 0 0.686436 5.660011 10.934119 23 6 0 1.889785 5.153195 10.432593 24 6 0 2.181271 5.264681 9.070394 25 6 0 1.275632 5.875345 8.223213 26 6 0 0.192688 9.629690 2.811837 27 6 0 1.221296 9.171736 1.994939 28 6 0 1.317613 9.628086 0.693558 29 6 0 0.423885 10.533467 0.153337 30 6 0 -0.604502 11.000350 0.960154 31 6 0 -0.698088 10.542383 2.259009 32 1 0 4.028999 12.289409 4.960892 33 1 0 0.037747 12.824080 3.946390 34 1 0 0.992101 7.854251 5.328246 35 1 0 -2.085126 8.974982 4.125258 36 1 0 -2.727339 7.232243 8.981991 37 1 0 -1.127409 6.672885 10.482564 38 1 0 0.464627 5.578240 11.988083 39 1 0 3.110516 4.872009 8.683985 40 1 0 1.494769 5.956434 7.169150 41 1 0 1.937716 8.464935 2.381633 42 1 0 0.534349 10.864925 -0.868193 43 1 0 -1.329104 11.713524 0.596335 44 1 0 -0.907569 10.831508 5.209354 45 1 0 0.199079 9.920999 6.243255 46 1 0 -0.411920 6.452173 3.721646 47 1 0 -2.177879 6.517978 3.627582 48 1 0 -1.197563 7.387334 2.442093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849401 0.000000 3 F 8.626077 5.410560 0.000000 4 O 4.647103 4.215477 4.784506 0.000000 5 N 5.382545 3.402128 5.619259 3.012765 0.000000 6 N 6.201802 4.665805 5.725027 3.113897 1.348677 7 N 7.487677 4.499060 5.767114 4.818894 2.185701 8 N 2.551103 5.225474 7.390823 2.793797 4.523506 9 N 9.328389 12.568407 13.214899 9.002780 10.430049 10 C 7.364251 5.127076 5.782337 4.237917 2.077012 11 C 6.297062 3.288125 5.641169 4.141491 1.342585 12 C 3.966807 2.903845 5.893298 2.414968 1.442428 13 C 3.993443 2.856099 4.868940 1.405029 2.493534 14 C 2.844636 3.066385 5.789337 2.437343 3.822681 15 C 3.752995 3.991147 5.463768 2.909515 5.033117 16 C 1.731179 4.206366 7.104400 2.955995 4.301146 17 C 1.711879 6.243374 9.474354 4.990946 5.951669 18 C 2.538391 6.274985 8.760762 4.097607 5.467044 19 C 8.171609 11.458559 12.308451 7.974431 9.425880 20 C 3.975452 7.546948 9.488603 4.771179 6.242535 21 C 4.688220 8.631876 10.857688 6.108248 7.266787 22 C 6.059644 9.846524 11.669509 6.985002 8.200924 23 C 6.749051 10.107842 11.256799 6.767213 8.246033 24 C 6.283983 9.205650 9.944669 5.592352 7.362198 25 C 4.971888 7.896632 8.988681 4.459127 6.311375 26 C 5.204068 2.363748 3.615427 2.349602 2.869956 27 C 6.352210 3.613493 2.343365 2.640378 3.661737 28 C 7.503031 4.066538 1.344051 4.021512 4.603042 29 C 7.740849 3.611724 2.347415 4.930862 4.929696 30 C 6.833724 2.344130 3.602713 4.781159 4.368539 31 C 5.531109 1.355791 4.055043 3.669335 3.335050 32 H 8.283696 6.172514 6.164555 4.913728 3.115215 33 H 6.209089 2.657632 5.893436 4.682435 2.125889 34 H 4.138963 4.753357 5.717076 0.972583 3.451023 35 H 2.844842 2.359736 6.090075 3.348653 4.011429 36 H 2.442388 7.132660 10.547885 6.047974 6.851323 37 H 4.410500 8.649177 11.383108 6.625266 7.511786 38 H 6.753081 10.704933 12.721963 8.011750 9.059008 39 H 7.106780 9.642802 9.787921 5.758897 7.680175 40 H 4.915143 7.283455 7.967262 3.582089 5.776852 41 H 6.501311 4.497515 2.583741 2.248332 3.931154 42 H 8.764796 4.498138 2.587584 5.970553 5.889497 43 H 7.269759 2.557575 4.499266 5.745220 5.020769 44 H 3.696816 2.323765 6.411102 3.345478 2.051449 45 H 3.624860 3.890346 6.706624 2.569304 2.057692 46 H 4.223838 4.805381 5.409692 2.567285 5.213661 47 H 3.538388 4.576959 6.401359 3.903287 5.931511 48 H 4.648441 3.724878 4.678751 3.271747 5.180287 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850053 6.687986 0.000000 9 N 9.806810 12.012163 7.606827 0.000000 10 C 1.318929 1.355934 6.151930 10.862773 0.000000 11 C 2.201379 1.318640 5.760533 11.720576 2.082932 12 C 2.440272 3.587302 3.289168 9.910180 3.467998 13 C 3.198427 4.419638 2.953945 9.960782 4.224073 14 C 4.643621 5.818287 2.463276 10.008211 5.715131 15 C 5.691123 6.889035 3.133093 10.287423 6.726770 16 C 4.971671 6.463434 1.301527 8.865653 6.189010 17 C 6.463215 8.097378 2.300812 7.744389 7.715755 18 C 5.740606 7.617303 1.376347 6.843749 7.044897 19 C 8.882231 11.095564 6.465072 1.159408 9.992595 20 C 6.220214 8.288886 2.455740 5.377791 7.515548 21 C 7.228524 9.254291 3.729588 4.819511 8.481730 22 C 7.971359 10.079543 4.867785 3.501339 9.180483 23 C 7.830518 10.036574 5.070829 2.586426 9.011437 24 C 6.910912 9.155672 4.228670 3.501590 8.108524 25 C 6.047300 8.245398 2.849240 4.820646 7.316235 26 C 3.621672 4.165735 4.410024 11.310550 4.258844 27 C 4.001105 4.543240 5.167538 11.524637 4.470227 28 C 4.963507 4.962369 6.510219 12.848993 5.124945 29 C 5.550943 5.068480 7.178686 13.908860 5.573354 30 C 5.280604 4.723207 6.658419 13.740174 5.399275 31 C 4.366845 4.258938 5.336347 12.503184 4.762342 32 H 2.094521 2.144691 6.882815 10.891492 1.077437 33 H 3.224369 2.146985 6.088962 12.467962 3.140519 34 H 3.497005 5.416922 1.961617 8.143546 4.744203 35 H 5.063496 5.866863 3.314898 10.914438 6.006025 36 H 7.350763 8.954460 3.340548 7.705669 8.581723 37 H 7.624193 9.511459 4.075866 5.620153 8.857350 38 H 8.840851 10.899146 5.825710 3.483120 10.017810 39 H 7.088805 9.347456 4.861809 3.484106 8.221076 40 H 5.505221 7.690867 2.492031 5.632029 6.768480 41 H 3.954698 4.918579 4.919570 10.749639 4.542493 42 H 6.462320 5.754317 8.247161 14.916723 6.339166 43 H 6.035862 5.192073 7.413527 14.629959 6.057786 44 H 3.283718 3.899773 3.763679 10.633885 4.107066 45 H 2.618275 4.195340 2.695631 8.930986 3.814370 46 H 5.622664 7.074589 2.924645 9.531931 6.711087 47 H 6.652018 7.841443 3.442830 10.486249 7.718285 48 H 5.880077 6.795564 4.132820 11.228150 6.761244 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439158 1.547846 0.000000 14 C 4.696057 2.528905 1.560222 0.000000 15 C 5.866765 3.896899 2.549975 1.529057 0.000000 16 C 5.365712 2.892097 2.503822 1.499645 2.477762 17 C 7.054234 4.644482 4.772255 3.903893 4.682965 18 C 6.703038 4.263513 4.238443 3.656524 4.326030 19 C 10.730381 8.836036 8.881289 8.881456 9.192101 20 C 7.544399 5.242694 5.249886 4.912727 5.438192 21 C 8.531223 6.309897 6.508876 6.131031 6.725164 22 C 9.485339 7.381083 7.567871 7.321311 7.829431 23 C 9.563976 7.548677 7.585129 7.508336 7.869298 24 C 8.698411 6.686906 6.541538 6.558259 6.808990 25 C 7.652618 5.486735 5.287345 5.200093 5.508796 26 C 3.289506 2.527679 1.516853 2.516186 3.004279 27 C 4.022395 3.635818 2.525820 3.555064 3.568024 28 C 4.602934 4.770996 3.793498 4.696199 4.572140 29 C 4.614743 5.106151 4.334252 5.072556 5.081152 30 C 3.982061 4.384030 3.832056 4.406774 4.702420 31 C 3.266273 3.081950 2.546910 3.134035 3.707948 32 H 3.123128 4.454047 5.119063 6.635898 7.563722 33 H 1.077244 2.824390 3.702174 4.709047 5.898016 34 H 4.704330 2.636355 1.919526 2.479701 3.009567 35 H 4.634535 2.753617 2.157487 1.089612 2.153875 36 H 7.918878 5.584689 5.822001 4.936900 5.688641 37 H 8.707381 6.489310 6.815422 6.306795 7.009192 38 H 10.311611 8.253822 8.534812 8.253654 8.805328 39 H 9.001862 7.131208 6.870196 7.025386 7.144759 40 H 7.110192 4.980094 4.552605 4.566416 4.737460 41 H 4.530835 3.894655 2.722372 3.780400 3.654374 42 H 5.438128 6.153154 5.413603 6.115846 6.037409 43 H 4.437524 5.042204 4.676269 5.095360 5.453647 44 H 2.639340 1.086296 2.183238 2.663899 4.134573 45 H 3.272498 1.087351 2.157226 2.846409 4.213049 46 H 6.183500 4.174979 2.772047 2.157853 1.088361 47 H 6.752562 4.686185 3.498521 2.163477 1.088354 48 H 5.818313 4.236231 2.805390 2.165446 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715938 6.598199 5.684344 0.000000 20 C 3.586473 2.530809 1.466033 4.218384 0.000000 21 C 4.714135 3.015064 2.496367 3.708436 1.398893 22 C 5.964670 4.392391 3.763910 2.446757 2.417182 23 C 6.305754 5.195478 4.257332 1.427018 2.791367 24 C 5.521169 4.938337 3.753446 2.446555 2.417678 25 C 4.140533 3.761284 2.479084 3.709155 1.398279 26 C 3.835224 6.192009 5.722828 10.258406 6.734905 27 C 4.828149 7.187971 6.530390 10.534594 7.363232 28 C 6.071598 8.466950 7.874990 11.877486 8.739429 29 C 6.522904 8.911621 8.507896 12.899060 9.517991 30 C 5.829129 8.135019 7.910537 12.682448 9.047153 31 C 4.500064 6.781965 6.560211 11.426557 7.714738 32 H 7.059070 8.501007 7.732358 10.104216 8.038241 33 H 5.474208 7.182828 7.017741 11.440555 8.010880 34 H 2.470604 4.214443 3.203801 7.088413 3.802999 35 H 2.117626 4.259870 4.326764 9.774131 5.691205 36 H 3.478433 1.076107 2.207416 6.598728 2.934284 37 H 4.825374 2.718526 2.721963 4.570572 2.155799 38 H 6.851483 5.050294 4.634634 2.667511 3.396655 39 H 6.157526 5.876033 4.619402 2.667716 3.397220 40 H 3.756286 4.032599 2.677010 4.580308 2.144386 41 H 4.848018 7.102747 6.268850 9.801700 6.920715 42 H 7.580099 9.971383 9.579905 13.921386 10.586448 43 H 6.474546 8.684545 8.601584 13.555201 9.809013 44 H 3.044655 4.662569 4.599638 9.535535 5.744073 45 H 2.631678 3.929750 3.455136 7.854420 4.314506 46 H 2.745161 4.782459 4.140524 8.473119 5.014430 47 H 2.699104 4.526539 4.395804 9.382143 5.560844 48 H 3.427872 5.713635 5.374991 10.150553 6.475068 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782773 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015555 9.053928 8.999726 7.885259 6.674643 27 C 8.706738 9.619108 9.369608 8.139330 7.047023 28 C 10.083723 11.000595 10.733164 9.484545 8.413116 29 C 10.820424 11.834052 11.694413 10.505352 9.356627 30 C 10.279601 11.387086 11.407794 10.316706 9.085846 31 C 8.923604 10.050472 10.126593 9.085142 7.826144 32 H 8.965284 9.528961 9.243446 8.345593 7.704803 33 H 8.978259 10.028611 10.214859 9.380545 8.252787 34 H 5.149405 6.027764 5.844304 4.703580 3.518137 35 H 6.802451 8.064191 8.377854 7.511514 6.139680 36 H 2.909873 4.235160 5.267307 5.289005 4.294263 37 H 1.080595 2.125994 3.378671 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399720 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136478 1.079651 41 H 8.286557 9.087262 8.705623 7.418926 6.424047 42 H 11.894987 12.899955 12.734553 11.526084 10.397071 43 H 10.990438 12.148135 12.253616 11.212492 9.951796 44 H 6.707929 7.877701 8.206744 7.445678 6.197843 45 H 5.310352 6.355922 6.568180 5.796818 4.631038 46 H 6.362796 7.338506 7.212627 6.061673 4.841969 47 H 6.749256 7.894675 8.044668 7.084994 5.784422 48 H 7.780731 8.868349 8.852750 7.736702 6.467159 26 27 28 29 30 26 C 0.000000 27 C 1.391072 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390003 2.373276 2.711019 2.385951 1.380404 32 H 5.139049 5.138090 5.713527 6.260413 6.255950 33 H 3.393426 4.306805 4.736385 4.447838 3.557538 34 H 3.181755 3.591550 4.973206 5.854977 5.614918 35 H 2.709641 3.938197 4.876652 4.949765 4.038842 36 H 7.234992 8.256649 9.528894 9.938483 9.113448 37 H 8.326188 9.154259 10.513609 11.135688 10.472663 38 H 10.034525 10.646534 12.028929 12.830322 12.335215 39 H 8.101319 8.173135 9.470042 10.584992 10.536389 40 H 5.845888 6.097984 7.446187 8.444978 8.270408 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898796 4.197544 5.176105 5.236880 4.263338 45 H 3.443767 4.433341 5.668866 6.124766 5.451779 46 H 3.360048 3.611777 4.716675 5.485286 5.324363 47 H 3.995971 4.611111 5.522656 5.913012 5.448150 48 H 2.664146 3.038901 3.795320 4.214932 3.949905 31 32 33 34 35 31 C 0.000000 32 H 5.718184 0.000000 33 H 2.931697 4.152732 0.000000 34 H 4.416221 5.387794 5.245905 0.000000 35 H 2.804194 7.004730 4.399334 3.488918 0.000000 36 H 7.763593 9.348384 8.016958 5.250808 5.199753 37 H 9.098581 9.413966 9.050766 5.696924 6.828778 38 H 10.984056 10.350167 10.832970 7.057753 8.936617 39 H 9.377575 8.350022 9.753059 4.964114 8.038102 40 H 7.067462 7.169749 7.724872 2.691340 5.585030 41 H 3.358316 5.064844 5.006045 3.154307 4.414027 42 H 3.376734 6.944060 5.221601 6.904315 5.947108 43 H 2.129375 6.934715 3.784770 6.532454 4.530395 44 H 2.971869 5.153340 2.541465 3.533687 2.451243 45 H 4.131010 4.682106 3.705334 2.395323 3.255526 46 H 4.353276 7.438469 6.391706 2.553088 3.054028 47 H 4.500956 8.579771 6.691603 3.837533 2.508616 48 H 3.199583 7.595502 5.774696 3.652742 2.478193 36 37 38 39 40 36 H 0.000000 37 H 2.263708 0.000000 38 H 4.686253 2.449371 0.000000 39 H 6.303972 4.943486 4.291451 0.000000 40 H 4.768677 4.285771 4.942301 2.466038 0.000000 41 H 8.176001 8.844858 10.138386 7.348756 5.423015 42 H 10.993686 12.213695 13.900998 11.567013 9.466498 43 H 9.610211 11.098930 13.062584 11.485932 9.182605 44 H 5.522596 6.719317 8.685097 7.983339 5.777402 45 H 4.826386 5.502868 7.206464 6.318697 4.272454 46 H 5.800078 6.802253 8.358593 6.287231 3.970705 47 H 5.429712 6.936732 8.818385 7.499570 5.132872 48 H 6.718224 8.072455 9.857060 7.990471 5.625051 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517424 0.000000 44 H 4.657501 6.246345 4.715462 0.000000 45 H 4.478292 7.181650 6.118512 1.767102 0.000000 46 H 3.371592 6.436959 6.187940 4.651614 4.331810 47 H 4.720291 6.816460 6.074749 4.766784 4.906345 48 H 3.315849 5.104034 4.705321 4.427659 4.776913 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389121 0.0704131 0.0657429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6404690106 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6006171721 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= -0.000009 -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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1665. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 1301 829. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1665. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2403 1380. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000127 0.000005565 0.000002152 2 9 0.000002899 0.000004270 0.000001985 3 9 -0.000002712 -0.000002387 -0.000001257 4 8 -0.000001103 -0.000001366 -0.000000617 5 7 0.000004757 -0.000001245 0.000000087 6 7 0.000004585 -0.000003746 -0.000000878 7 7 0.000007349 -0.000003073 -0.000000257 8 7 -0.000001441 0.000001306 0.000000237 9 7 -0.000003604 -0.000007454 -0.000003276 10 6 0.000006180 -0.000004662 -0.000001076 11 6 0.000006371 -0.000000876 0.000000477 12 6 0.000003117 0.000000565 0.000000604 13 6 0.000000293 0.000000743 0.000000318 14 6 -0.000001125 0.000003161 0.000001100 15 6 -0.000004062 0.000003330 0.000000782 16 6 -0.000000935 0.000003168 0.000001060 17 6 -0.000000244 0.000004057 0.000001544 18 6 -0.000001154 0.000001645 0.000000573 19 6 -0.000003324 -0.000005788 -0.000002778 20 6 -0.000001608 -0.000000232 -0.000000303 21 6 -0.000000875 -0.000000101 -0.000000094 22 6 -0.000001304 -0.000001886 -0.000000914 23 6 -0.000002642 -0.000003998 -0.000001823 24 6 -0.000003445 -0.000004237 -0.000001957 25 6 -0.000002856 -0.000002314 -0.000001244 26 6 0.000000161 0.000000905 0.000000320 27 6 -0.000001283 -0.000000823 -0.000000455 28 6 -0.000001324 -0.000000740 -0.000000448 29 6 -0.000000070 0.000001046 0.000000386 30 6 0.000001357 0.000002732 0.000001243 31 6 0.000001476 0.000002576 0.000001205 32 1 0.000006542 -0.000006661 -0.000001745 33 1 0.000006826 0.000000877 0.000001183 34 1 -0.000001275 -0.000001138 -0.000000600 35 1 -0.000000077 0.000004777 0.000001836 36 1 0.000000121 0.000004836 0.000001881 37 1 0.000000140 0.000001559 0.000000612 38 1 -0.000000794 -0.000001696 -0.000000777 39 1 -0.000004442 -0.000005823 -0.000002794 40 1 -0.000003508 -0.000002529 -0.000001418 41 1 -0.000002274 -0.000002240 -0.000001148 42 1 -0.000000172 0.000001069 0.000000384 43 1 0.000002414 0.000004152 0.000001888 44 1 0.000004065 0.000002293 0.000001375 45 1 0.000003105 0.000000104 0.000000427 46 1 -0.000005040 0.000001777 0.000000042 47 1 -0.000004967 0.000005013 0.000001325 48 1 -0.000004226 0.000003490 0.000000831 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007454 RMS 0.000002782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000148 RMS 0.000000028 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= 2.55D-11 DEPred=-7.04D-12 R=-3.62D+00 Trust test=-3.62D+00 RLast= 2.76D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 ITU= -1 0 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-1.38653148D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18302826D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001194 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 -0.00000 0.00000 0.00000 0.00000 3.27146 R2 3.23498 0.00000 0.00000 0.00000 0.00000 3.23498 R3 2.56207 -0.00000 0.00000 0.00000 0.00000 2.56207 R4 2.53989 0.00000 0.00000 0.00000 0.00000 2.53989 R5 2.65512 0.00000 0.00000 -0.00000 -0.00000 2.65512 R6 1.83792 -0.00000 0.00000 -0.00000 -0.00000 1.83791 R7 2.54863 -0.00000 0.00000 -0.00000 -0.00000 2.54863 R8 2.53712 -0.00000 0.00000 0.00000 0.00000 2.53712 R9 2.72579 -0.00000 0.00000 0.00000 0.00000 2.72579 R10 2.49241 0.00000 0.00000 0.00000 0.00000 2.49241 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49187 -0.00000 0.00000 -0.00000 -0.00000 2.49187 R13 2.45953 -0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19096 0.00000 0.00000 0.00000 0.00000 2.19096 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92501 -0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05480 0.00000 0.00000 0.00000 0.00000 2.05480 R21 2.94839 0.00000 0.00000 0.00000 0.00000 2.94839 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 -0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05907 -0.00000 0.00000 -0.00000 -0.00000 2.05907 R26 2.05670 -0.00000 0.00000 -0.00000 -0.00000 2.05670 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58397 -0.00000 0.00000 -0.00000 -0.00000 2.58397 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69667 -0.00000 0.00000 -0.00000 -0.00000 2.69667 R33 2.64352 0.00000 0.00000 -0.00000 -0.00000 2.64352 R34 2.64236 0.00000 0.00000 0.00000 0.00000 2.64236 R35 2.60987 -0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64087 -0.00000 0.00000 -0.00000 -0.00000 2.64087 R40 2.61221 -0.00000 0.00000 -0.00000 -0.00000 2.61221 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62874 -0.00000 0.00000 -0.00000 -0.00000 2.62874 R44 2.62672 -0.00000 0.00000 -0.00000 -0.00000 2.62672 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85433 0.00000 0.00000 0.00000 0.00000 1.85433 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12737 0.00000 0.00000 0.00000 0.00000 2.12737 A5 2.23743 -0.00000 0.00000 -0.00000 -0.00000 2.23743 A6 1.78478 -0.00000 0.00000 -0.00000 -0.00000 1.78478 A7 1.78531 -0.00000 0.00000 0.00000 0.00000 1.78531 A8 1.95806 0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01154 0.00000 0.00000 0.00000 0.00000 2.01154 A10 2.12122 -0.00000 0.00000 -0.00000 -0.00000 2.12122 A11 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13894 -0.00000 0.00000 0.00000 0.00000 2.13894 A14 2.21680 0.00000 0.00000 -0.00000 -0.00000 2.21680 A15 1.97138 0.00000 0.00000 0.00000 0.00000 1.97138 A16 1.87805 -0.00000 0.00000 -0.00000 -0.00000 1.87805 A17 1.88557 -0.00000 0.00000 0.00000 0.00000 1.88557 A18 1.93271 -0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89846 0.00000 0.00000 -0.00000 -0.00000 1.89845 A21 1.91363 0.00000 0.00000 0.00000 0.00000 1.91363 A22 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A23 1.86737 -0.00000 0.00000 0.00000 0.00000 1.86737 A24 1.90082 -0.00000 0.00000 -0.00000 -0.00000 1.90082 A25 1.93953 0.00000 0.00000 -0.00000 -0.00000 1.93953 A26 1.91474 0.00000 0.00000 0.00000 0.00000 1.91474 A27 1.94185 0.00000 0.00000 0.00000 0.00000 1.94185 A28 1.91654 -0.00000 0.00000 -0.00000 -0.00000 1.91654 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.91611 0.00000 0.00000 0.00000 0.00000 1.91611 A31 1.91165 -0.00000 0.00000 -0.00000 -0.00000 1.91165 A32 1.89729 0.00000 0.00000 -0.00000 -0.00000 1.89729 A33 1.91840 0.00000 0.00000 0.00000 0.00000 1.91840 A34 1.92619 0.00000 0.00000 0.00000 0.00000 1.92619 A35 1.92875 -0.00000 0.00000 -0.00000 -0.00000 1.92875 A36 1.89860 -0.00000 0.00000 0.00000 0.00000 1.89860 A37 1.89715 -0.00000 0.00000 -0.00000 -0.00000 1.89715 A38 1.89412 -0.00000 0.00000 -0.00000 -0.00000 1.89412 A39 1.98586 -0.00000 0.00000 -0.00000 -0.00000 1.98586 A40 2.15092 0.00000 0.00000 -0.00000 -0.00000 2.15092 A41 2.14637 -0.00000 0.00000 0.00000 0.00000 2.14637 A42 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A43 2.10526 0.00000 0.00000 0.00000 0.00000 2.10526 A44 2.24838 0.00000 0.00000 -0.00000 -0.00000 2.24838 A45 1.98930 -0.00000 0.00000 0.00000 0.00000 1.98931 A46 2.08563 0.00000 0.00000 0.00000 0.00000 2.08563 A47 2.20822 0.00000 0.00000 -0.00000 -0.00000 2.20822 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.09200 0.00000 0.00000 0.00000 0.00000 2.09200 A50 2.07558 -0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 -0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09869 -0.00000 0.00000 -0.00000 -0.00000 2.09869 A53 2.07607 0.00000 0.00000 0.00000 0.00000 2.07607 A54 2.08995 0.00000 0.00000 -0.00000 -0.00000 2.08995 A55 2.09985 -0.00000 0.00000 -0.00000 -0.00000 2.09985 A56 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09498 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.12063 A78 2.07782 -0.00000 0.00000 0.00000 0.00000 2.07782 A79 2.12174 -0.00000 0.00000 -0.00000 -0.00000 2.12174 A80 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A81 2.07383 -0.00000 0.00000 -0.00000 -0.00000 2.07383 A82 2.05767 -0.00000 0.00000 0.00000 0.00000 2.05767 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 A85 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D1 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D2 3.13292 0.00000 0.00000 0.00000 0.00000 3.13293 D3 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D4 -3.12095 -0.00000 0.00000 -0.00000 -0.00000 -3.12095 D5 1.24346 -0.00000 0.00000 -0.00001 -0.00001 1.24345 D6 -0.85138 0.00000 0.00000 -0.00001 -0.00001 -0.85139 D7 -2.93462 -0.00000 0.00000 -0.00001 -0.00001 -2.93463 D8 0.00645 0.00000 0.00000 -0.00000 -0.00000 0.00645 D9 3.07608 0.00000 0.00000 0.00000 0.00000 3.07608 D10 -0.00818 -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 0.000073 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-4.520207D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902559 8.103164 6.706896 2 9 0 -1.698138 11.030765 3.033315 3 9 0 2.321065 9.169929 -0.074330 4 8 0 1.177347 8.315343 4.492189 5 7 0 1.079661 11.286621 4.980819 6 7 0 2.365385 11.070321 5.325867 7 7 0 2.158739 13.024932 4.211955 8 7 0 -0.480472 7.326282 6.511766 9 7 0 3.576950 4.014944 12.028667 10 6 0 2.968330 12.140037 4.844475 11 6 0 0.977413 12.448244 4.315454 12 6 0 0.046908 10.313778 5.240814 13 6 0 0.063492 9.133605 4.239442 14 6 0 -1.258088 8.319197 4.395836 15 6 0 -1.262395 7.089511 3.487062 16 6 0 -1.427846 7.895331 5.824280 17 6 0 -2.170508 7.374877 8.072264 18 6 0 -0.877182 7.027857 7.795470 19 6 0 2.820674 4.525118 11.313127 20 6 0 0.069113 6.385339 8.712503 21 6 0 -0.209277 6.270945 10.078634 22 6 0 0.686439 5.660024 10.934123 23 6 0 1.889784 5.153199 10.432596 24 6 0 2.181266 5.264673 9.070395 25 6 0 1.275627 5.875337 8.223213 26 6 0 0.192692 9.629688 2.811838 27 6 0 1.221300 9.171735 1.994939 28 6 0 1.317619 9.628092 0.693561 29 6 0 0.423892 10.533476 0.153342 30 6 0 -0.604495 11.000356 0.960161 31 6 0 -0.698082 10.542383 2.259014 32 1 0 4.028996 12.289413 4.960854 33 1 0 0.037725 12.824088 3.946426 34 1 0 0.992103 7.854242 5.328244 35 1 0 -2.085124 8.974982 4.125258 36 1 0 -2.727341 7.232240 8.981989 37 1 0 -1.127403 6.672903 10.482565 38 1 0 0.464633 5.578262 11.988088 39 1 0 3.110508 4.871994 8.683986 40 1 0 1.494762 5.956417 7.169148 41 1 0 1.937719 8.464933 2.381631 42 1 0 0.534358 10.864939 -0.868187 43 1 0 -1.329096 11.713533 0.596344 44 1 0 -0.907565 10.831495 5.209363 45 1 0 0.199092 9.920988 6.243256 46 1 0 -0.411926 6.452168 3.721639 47 1 0 -2.177885 6.517979 3.627577 48 1 0 -1.197568 7.387334 2.442089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849399 0.000000 3 F 8.626080 5.410560 0.000000 4 O 4.647104 4.215477 4.784507 0.000000 5 N 5.382547 3.402118 5.619253 3.012772 0.000000 6 N 6.201814 4.665788 5.724996 3.113898 1.348677 7 N 7.487674 4.499044 5.767117 4.818910 2.185701 8 N 2.551103 5.225470 7.390826 2.793796 4.523505 9 N 9.328388 12.568399 13.214903 9.002778 10.430047 10 C 7.364258 5.127057 5.782313 4.237926 2.077012 11 C 6.297055 3.288115 5.641183 4.141507 1.342585 12 C 3.966808 2.903844 5.893296 2.414969 1.442428 13 C 3.993444 2.856098 4.868940 1.405029 2.493535 14 C 2.844636 3.066383 5.789340 2.437343 3.822680 15 C 3.752993 3.991145 5.463775 2.909516 5.033117 16 C 1.731179 4.206363 7.104402 2.955995 4.301147 17 C 1.711879 6.243369 9.474357 4.990946 5.951670 18 C 2.538391 6.274979 8.760765 4.097606 5.467043 19 C 8.171608 11.458551 12.308454 7.974429 9.425877 20 C 3.975452 7.546942 9.488606 4.771178 6.242534 21 C 4.688220 8.631866 10.857689 6.108244 7.266779 22 C 6.059644 9.846513 11.669510 6.984999 8.200917 23 C 6.749050 10.107835 11.256803 6.767211 8.246031 24 C 6.283982 9.205646 9.944675 5.592353 7.362202 25 C 4.971888 7.896630 8.988687 4.459128 6.311380 26 C 5.204068 2.363748 3.615427 2.349602 2.869952 27 C 6.352212 3.613493 2.343365 2.640379 3.661732 28 C 7.503033 4.066538 1.344051 4.021513 4.603035 29 C 7.740850 3.611724 2.347415 4.930862 4.929686 30 C 6.833724 2.344130 3.602713 4.781159 4.368527 31 C 5.531109 1.355791 4.055043 3.669335 3.335040 32 H 8.283707 6.172493 6.164518 4.913734 3.115215 33 H 6.209073 2.657631 5.893471 4.682454 2.125889 34 H 4.138965 4.753356 5.717078 0.972583 3.451028 35 H 2.844841 2.359733 6.090077 3.348653 4.011424 36 H 2.442388 7.132655 10.547888 6.047975 6.851323 37 H 4.410499 8.649164 11.383106 6.625261 7.511773 38 H 6.753081 10.704921 12.721962 8.011745 9.058997 39 H 7.106779 9.642801 9.787930 5.758899 7.680183 40 H 4.915143 7.283456 7.967271 3.582093 5.776864 41 H 6.501314 4.497515 2.583741 2.248333 3.931153 42 H 8.764797 4.498138 2.587584 5.970553 5.889486 43 H 7.269759 2.557575 4.499266 5.745220 5.020756 44 H 3.696809 2.323768 6.411105 3.345477 2.051449 45 H 3.624870 3.890348 6.706620 2.569302 2.057693 46 H 4.223837 4.805380 5.409699 2.567286 5.213665 47 H 3.538384 4.576957 6.401367 3.903288 5.931511 48 H 4.648439 3.724876 4.678759 3.271748 5.180286 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850061 6.687988 0.000000 9 N 9.806822 12.012168 7.606827 0.000000 10 C 1.318929 1.355934 6.151938 10.862789 0.000000 11 C 2.201379 1.318640 5.760531 11.720571 2.082932 12 C 2.440272 3.587302 3.289162 9.910169 3.467998 13 C 3.198421 4.419642 2.953942 9.960778 4.224071 14 C 4.643619 5.818287 2.463277 10.008212 5.715129 15 C 5.691119 6.889039 3.133097 10.287430 6.726769 16 C 4.971678 6.463435 1.301527 8.865653 6.189015 17 C 6.463229 8.097375 2.300812 7.744388 7.715765 18 C 5.740618 7.617303 1.376347 6.843748 7.044908 19 C 8.882244 11.095569 6.465071 1.159408 9.992610 20 C 6.220227 8.288888 2.455740 5.377791 7.515560 21 C 7.228533 9.254283 3.729588 4.819511 8.481736 22 C 7.971368 10.079537 4.867785 3.501338 9.180491 23 C 7.830531 10.036578 5.070829 2.586425 9.011452 24 C 6.910929 9.155685 4.228671 3.501589 8.108545 25 C 6.047318 8.245410 2.849241 4.820646 7.316255 26 C 3.621652 4.165736 4.410023 11.310548 4.258830 27 C 4.001080 4.543245 5.167539 11.524638 4.470211 28 C 4.963477 4.962369 6.510221 12.848994 5.124920 29 C 5.550911 5.068470 7.178686 13.908860 5.573323 30 C 5.280575 4.723191 6.658418 13.740171 5.399245 31 C 4.366823 4.258927 5.336344 12.503179 4.762319 32 H 2.094521 2.144691 6.882827 10.891518 1.077437 33 H 3.224369 2.146985 6.088955 12.467948 3.140519 34 H 3.497009 5.416934 1.961618 8.143544 4.744212 35 H 5.063490 5.866855 3.314897 10.914436 6.006017 36 H 7.350779 8.954456 3.340548 7.705668 8.581734 37 H 7.624198 9.511443 4.075864 5.620152 8.857350 38 H 8.840857 10.899134 5.825709 3.483119 10.017814 39 H 7.088825 9.347477 4.861810 3.484106 8.221102 40 H 5.505242 7.690888 2.492033 5.632029 6.768506 41 H 3.954677 4.918590 4.919573 10.749641 4.542483 42 H 6.462286 5.754305 8.247162 14.916723 6.339132 43 H 6.035834 5.192052 7.413525 14.629954 6.057754 44 H 3.283720 3.899771 3.763666 10.633868 4.107066 45 H 2.618281 4.195339 2.695627 8.930972 3.814374 46 H 5.622663 7.074599 2.924651 9.531942 6.711091 47 H 6.652016 7.841444 3.442835 10.486259 7.718284 48 H 5.880069 6.795567 4.132824 11.228158 6.761239 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439165 1.547847 0.000000 14 C 4.696057 2.528904 1.560223 0.000000 15 C 5.866770 3.896899 2.549976 1.529057 0.000000 16 C 5.365710 2.892096 2.503822 1.499645 2.477763 17 C 7.054224 4.644479 4.772254 3.903893 4.682967 18 C 6.703031 4.263507 4.238441 3.656524 4.326034 19 C 10.730376 8.836026 8.881285 8.881456 9.192108 20 C 7.544393 5.242685 5.249883 4.912727 5.438198 21 C 8.531207 6.309883 6.508870 6.131031 6.725171 22 C 9.485324 7.381070 7.567865 7.321310 7.829437 23 C 9.563970 7.548667 7.585125 7.508336 7.869305 24 C 8.698415 6.686900 6.541537 6.558260 6.808997 25 C 7.652622 5.486731 5.287345 5.200095 5.508802 26 C 3.289514 2.527678 1.516853 2.516187 3.004281 27 C 4.022409 3.635817 2.525820 3.555066 3.568029 28 C 4.602946 4.770994 3.793498 4.696202 4.572146 29 C 4.614748 5.106149 4.334252 5.072558 5.081157 30 C 3.982060 4.384029 3.832056 4.406774 4.702423 31 C 3.266272 3.081948 2.546910 3.134034 3.707949 32 H 3.123128 4.454047 5.119060 6.635896 7.563720 33 H 1.077244 2.824390 3.702186 4.709048 5.898025 34 H 4.704340 2.636353 1.919526 2.479703 3.009572 35 H 4.634528 2.753616 2.157487 1.089612 2.153875 36 H 7.918866 5.584686 5.822001 4.936900 5.688643 37 H 8.707358 6.489294 6.815415 6.306793 7.009197 38 H 10.311591 8.253806 8.534805 8.253653 8.805335 39 H 9.001874 7.131206 6.870197 7.025388 7.144765 40 H 7.110207 4.980095 4.552608 4.566418 4.737464 41 H 4.530853 3.894653 2.722372 3.780402 3.654380 42 H 5.438132 6.153152 5.413603 6.115847 6.037414 43 H 4.437517 5.042202 4.676269 5.095360 5.453648 44 H 2.639336 1.086296 2.183238 2.663894 4.134570 45 H 3.272496 1.087351 2.157227 2.846413 4.213052 46 H 6.183510 4.174980 2.772048 2.157853 1.088361 47 H 6.752564 4.686185 3.498522 2.163478 1.088354 48 H 5.818320 4.236232 2.805391 2.165446 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424016 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715938 6.598198 5.684343 0.000000 20 C 3.586473 2.530809 1.466033 4.218383 0.000000 21 C 4.714134 3.015064 2.496367 3.708435 1.398893 22 C 5.964670 4.392391 3.763910 2.446757 2.417182 23 C 6.305753 5.195478 4.257332 1.427017 2.791367 24 C 5.521169 4.938336 3.753446 2.446555 2.417678 25 C 4.140534 3.761284 2.479084 3.709155 1.398279 26 C 3.835224 6.192009 5.722827 10.258403 6.734903 27 C 4.828151 7.187972 6.530391 10.534595 7.363233 28 C 6.071600 8.466952 7.874992 11.877488 8.739430 29 C 6.522905 8.911621 8.507896 12.899059 9.517990 30 C 5.829129 8.135018 7.910535 12.682445 9.047151 31 C 4.500063 6.781963 6.560208 11.426553 7.714734 32 H 7.059078 8.501023 7.732374 10.104241 8.038260 33 H 5.474201 7.182808 7.017726 11.440542 8.010865 34 H 2.470606 4.214445 3.203802 7.088410 3.802998 35 H 2.117625 4.259869 4.326763 9.774129 5.691204 36 H 3.478434 1.076107 2.207416 6.598726 2.934283 37 H 4.825372 2.718526 2.721963 4.570572 2.155798 38 H 6.851482 5.050294 4.634634 2.667511 3.396655 39 H 6.157527 5.876032 4.619402 2.667716 3.397220 40 H 3.756287 4.032598 2.677010 4.580308 2.144386 41 H 4.848021 7.102750 6.268853 9.801703 6.920718 42 H 7.580101 9.971384 9.579906 13.921385 10.586447 43 H 6.474545 8.684543 8.601581 13.555196 9.809009 44 H 3.044646 4.662557 4.599623 9.535518 5.744057 45 H 2.631682 3.929753 3.455132 7.854407 4.314497 46 H 2.745162 4.782462 4.140530 8.473129 5.014438 47 H 2.699104 4.526541 4.395809 9.382152 5.560851 48 H 3.427872 5.713637 5.374995 10.150561 6.475073 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782773 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015551 9.053923 8.999723 7.885260 6.674644 27 C 8.706736 9.619106 9.369608 8.139334 7.047027 28 C 10.083722 11.000594 10.733166 9.484549 8.413121 29 C 10.820420 11.834048 11.694412 10.505355 9.356630 30 C 10.279595 11.387079 11.407791 10.316706 9.085847 31 C 8.923596 10.050465 10.126589 9.085141 7.826144 32 H 8.965299 9.528978 9.243470 8.345622 7.704830 33 H 8.978232 10.028586 10.214845 9.380542 8.252784 34 H 5.149402 6.027761 5.844302 4.703580 3.518138 35 H 6.802448 8.064189 8.377853 7.511515 6.139681 36 H 2.909873 4.235160 5.267306 5.289003 4.294261 37 H 1.080596 2.125994 3.378671 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399719 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383976 2.136478 1.079651 41 H 8.286557 9.087262 8.705625 7.418932 6.424053 42 H 11.894984 12.899952 12.734553 11.526087 10.397074 43 H 10.990431 12.148128 12.253612 11.212492 9.951796 44 H 6.707907 7.877679 8.206727 7.445667 6.197832 45 H 5.310339 6.355907 6.568167 5.796809 4.631031 46 H 6.362806 7.338516 7.212637 6.061682 4.841977 47 H 6.749265 7.894685 8.044677 7.085001 5.784428 48 H 7.780737 8.868355 8.852757 7.736708 6.467165 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390002 2.373276 2.711019 2.385951 1.380404 32 H 5.139030 5.138066 5.713491 6.260372 6.255913 33 H 3.393449 4.306835 4.736417 4.447866 3.557558 34 H 3.181755 3.591552 4.973208 5.854978 5.614919 35 H 2.709641 3.938199 4.876654 4.949766 4.038842 36 H 7.234992 8.256651 9.528895 9.938483 9.113446 37 H 8.326181 9.154254 10.513605 11.135681 10.472654 38 H 10.034518 10.646531 12.028925 12.830316 12.335206 39 H 8.101322 8.173141 9.470049 10.584997 10.536392 40 H 5.845892 6.097991 7.446194 8.444985 8.270413 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140641 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898798 4.197546 5.176108 5.236883 4.263342 45 H 3.443766 4.433338 5.668863 6.124763 5.451778 46 H 3.360049 3.611782 4.716680 5.485290 5.324365 47 H 3.995973 4.611116 5.522663 5.913017 5.448153 48 H 2.664149 3.038907 3.795328 4.214938 3.949908 31 32 33 34 35 31 C 0.000000 32 H 5.718157 0.000000 33 H 2.931714 4.152732 0.000000 34 H 4.416221 5.387804 5.245915 0.000000 35 H 2.804193 7.004722 4.399327 3.488919 0.000000 36 H 7.763590 9.348401 8.016935 5.250809 5.199753 37 H 9.098571 9.413975 9.050730 5.696920 6.828774 38 H 10.984047 10.350181 10.832939 7.057749 8.936613 39 H 9.377577 8.350056 9.753064 4.964116 8.038103 40 H 7.067466 7.169780 7.724882 2.691344 5.585032 41 H 3.358316 5.064827 5.006075 3.154309 4.414029 42 H 3.376734 6.944014 5.221628 6.904316 5.947109 43 H 2.129375 6.934676 3.784783 6.532455 4.530394 44 H 2.971873 5.153341 2.541458 3.533682 2.451238 45 H 4.131009 4.682110 3.705328 2.395319 3.255531 46 H 4.353277 7.438472 6.391719 2.553094 3.054028 47 H 4.500957 8.579770 6.691607 3.837537 2.508616 48 H 3.199584 7.595494 5.774709 3.652747 2.478192 36 37 38 39 40 36 H 0.000000 37 H 2.263711 0.000000 38 H 4.686253 2.449371 0.000000 39 H 6.303970 4.943486 4.291451 0.000000 40 H 4.768675 4.285771 4.942301 2.466038 0.000000 41 H 8.176004 8.844856 10.138386 7.348764 5.423024 42 H 10.993686 12.213688 13.900993 11.567019 9.466505 43 H 9.610209 11.098919 13.062574 11.485934 9.182609 44 H 5.522583 6.719291 8.685073 7.983331 5.777397 45 H 4.826389 5.502853 7.206447 6.318690 4.272453 46 H 5.800081 6.802261 8.358603 6.287240 3.970711 47 H 5.429714 6.936741 8.818396 7.499576 5.132876 48 H 6.718226 8.072459 9.857066 7.990478 5.625056 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517424 0.000000 44 H 4.657502 6.246348 4.715466 0.000000 45 H 4.478288 7.181647 6.118511 1.767101 0.000000 46 H 3.371598 6.436963 6.187942 4.651611 4.331813 47 H 4.720298 6.816466 6.074751 4.766778 4.906349 48 H 3.315856 5.104040 4.705323 4.427657 4.776916 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389123 0.0704131 0.0657429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6407942627 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6009424171 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= 0.000020 -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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3277. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 1270 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3277. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2368 619. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000052 0.000005674 0.000002188 2 9 0.000002872 0.000004265 0.000002009 3 9 -0.000002715 -0.000002403 -0.000001258 4 8 -0.000001027 -0.000001359 -0.000000705 5 7 0.000004664 -0.000001188 0.000000078 6 7 0.000004574 -0.000003663 -0.000000807 7 7 0.000007345 -0.000003045 -0.000000331 8 7 -0.000001466 0.000001214 0.000000367 9 7 -0.000003648 -0.000007415 -0.000003330 10 6 0.000006220 -0.000004712 -0.000000981 11 6 0.000006375 -0.000001025 0.000000395 12 6 0.000003158 0.000000592 0.000000641 13 6 0.000000180 0.000000770 0.000000351 14 6 -0.000001103 0.000003133 0.000001025 15 6 -0.000004031 0.000003390 0.000000780 16 6 -0.000000840 0.000003204 0.000001158 17 6 -0.000000200 0.000003974 0.000001475 18 6 -0.000001055 0.000001706 0.000000536 19 6 -0.000003042 -0.000005984 -0.000002501 20 6 -0.000001642 -0.000000242 -0.000000324 21 6 -0.000000875 -0.000000036 -0.000000185 22 6 -0.000001527 -0.000001849 -0.000000858 23 6 -0.000002701 -0.000003954 -0.000001903 24 6 -0.000003393 -0.000004163 -0.000002163 25 6 -0.000002973 -0.000002314 -0.000001259 26 6 0.000000192 0.000000809 0.000000363 27 6 -0.000001267 -0.000000844 -0.000000462 28 6 -0.000001351 -0.000000702 -0.000000449 29 6 -0.000000047 0.000001013 0.000000393 30 6 0.000001342 0.000002748 0.000001233 31 6 0.000001441 0.000002641 0.000001176 32 1 0.000006569 -0.000006659 -0.000001750 33 1 0.000006847 0.000000897 0.000001172 34 1 -0.000001361 -0.000001168 -0.000000604 35 1 -0.000000099 0.000004750 0.000001798 36 1 0.000000105 0.000004818 0.000001855 37 1 0.000000154 0.000001510 0.000000612 38 1 -0.000000792 -0.000001734 -0.000000740 39 1 -0.000004393 -0.000005812 -0.000002773 40 1 -0.000003486 -0.000002502 -0.000001378 41 1 -0.000002278 -0.000002246 -0.000001146 42 1 -0.000000176 0.000001059 0.000000385 43 1 0.000002419 0.000004143 0.000001890 44 1 0.000004058 0.000002363 0.000001401 45 1 0.000003103 0.000000066 0.000000401 46 1 -0.000004999 0.000001760 0.000000067 47 1 -0.000004966 0.000005026 0.000001329 48 1 -0.000004216 0.000003496 0.000000828 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007415 RMS 0.000002781 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 0.000000043 Search for a local minimum. Step number 125 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 125 DE= -9.09D-12 DEPred=-4.52D-12 R= 2.01D+00 Trust test= 2.01D+00 RLast= 5.43D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 ITU= 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-4.26256111D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18302833D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003330 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 0.00000 0.00000 0.00000 0.00000 3.27146 R2 3.23498 0.00000 0.00000 -0.00000 -0.00000 3.23498 R3 2.56207 0.00000 0.00000 -0.00000 -0.00000 2.56207 R4 2.53989 0.00000 0.00000 -0.00000 -0.00000 2.53989 R5 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R6 1.83791 0.00000 0.00000 0.00000 0.00000 1.83792 R7 2.54863 0.00000 0.00000 0.00000 0.00000 2.54863 R8 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R9 2.72579 -0.00000 0.00000 -0.00000 -0.00000 2.72579 R10 2.49241 -0.00000 0.00000 -0.00000 -0.00000 2.49241 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49187 0.00000 0.00000 0.00000 0.00000 2.49187 R13 2.45953 0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60092 -0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19096 -0.00000 0.00000 0.00000 0.00000 2.19096 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05480 -0.00000 0.00000 -0.00000 -0.00000 2.05480 R21 2.94839 -0.00000 0.00000 -0.00000 -0.00000 2.94839 R22 2.86644 -0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05907 -0.00000 0.00000 0.00000 0.00000 2.05907 R26 2.05670 0.00000 0.00000 0.00000 0.00000 2.05670 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58397 -0.00000 0.00000 -0.00000 -0.00000 2.58397 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69667 0.00000 0.00000 0.00000 0.00000 2.69667 R33 2.64352 -0.00000 0.00000 0.00000 0.00000 2.64352 R34 2.64236 -0.00000 0.00000 -0.00000 -0.00000 2.64236 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R38 2.04119 0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64087 0.00000 0.00000 0.00000 0.00000 2.64087 R40 2.61221 0.00000 0.00000 0.00000 0.00000 2.61221 R41 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62874 -0.00000 0.00000 -0.00000 -0.00000 2.62874 R44 2.62672 0.00000 0.00000 0.00000 0.00000 2.62672 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 -0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85433 -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 0.000169 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.025729D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902565 8.103157 6.706900 2 9 0 -1.698144 11.030771 3.033307 3 9 0 2.321049 9.169905 -0.074333 4 8 0 1.177342 8.315356 4.492194 5 7 0 1.079672 11.286624 4.980821 6 7 0 2.365384 11.070322 5.325908 7 7 0 2.158784 13.024908 4.211943 8 7 0 -0.480471 7.326296 6.511773 9 7 0 3.576960 4.014947 12.028661 10 6 0 2.968351 12.140022 4.844507 11 6 0 0.977451 12.448231 4.315423 12 6 0 0.046904 10.313795 5.240810 13 6 0 0.063486 9.133617 4.239444 14 6 0 -1.258093 8.319210 4.395843 15 6 0 -1.262405 7.089524 3.487069 16 6 0 -1.427848 7.895343 5.824288 17 6 0 -2.170513 7.374866 8.072265 18 6 0 -0.877183 7.027859 7.795474 19 6 0 2.820683 4.525121 11.313123 20 6 0 0.069114 6.385341 8.712504 21 6 0 -0.209297 6.270898 10.078627 22 6 0 0.686421 5.659977 10.934114 23 6 0 1.889790 5.153201 10.432593 24 6 0 2.181293 5.264724 9.070401 25 6 0 1.275651 5.875386 8.223221 26 6 0 0.192684 9.629691 2.811837 27 6 0 1.221290 9.171730 1.994938 28 6 0 1.317606 9.628076 0.693556 29 6 0 0.423879 10.533457 0.153332 30 6 0 -0.604506 11.000345 0.960150 31 6 0 -0.698091 10.542383 2.259007 32 1 0 4.029015 12.289392 4.960912 33 1 0 0.037776 12.824074 3.946361 34 1 0 0.992098 7.854259 5.328251 35 1 0 -2.085129 8.974996 4.125268 36 1 0 -2.727348 7.232219 8.981987 37 1 0 -1.127442 6.672815 10.482555 38 1 0 0.464599 5.578176 11.988072 39 1 0 3.110553 4.872083 8.683997 40 1 0 1.494803 5.956504 7.169163 41 1 0 1.937708 8.464929 2.381634 42 1 0 0.534342 10.864911 -0.868199 43 1 0 -1.329107 11.713519 0.596330 44 1 0 -0.907563 10.831522 5.209347 45 1 0 0.199075 9.921009 6.243255 46 1 0 -0.411932 6.452184 3.721638 47 1 0 -2.177892 6.517989 3.627593 48 1 0 -1.197590 7.387348 2.442095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849416 0.000000 3 F 8.626078 5.410560 0.000000 4 O 4.647106 4.215477 4.784505 0.000000 5 N 5.382567 3.402136 5.619261 3.012761 0.000000 6 N 6.201814 4.665817 5.725046 3.113898 1.348677 7 N 7.487703 4.499073 5.767108 4.818884 2.185701 8 N 2.551103 5.225475 7.390819 2.793794 4.523500 9 N 9.328390 12.568409 13.214892 9.002778 10.430042 10 C 7.364268 5.127091 5.782351 4.237913 2.077012 11 C 6.297091 3.288134 5.641155 4.141480 1.342585 12 C 3.966827 2.903845 5.893298 2.414969 1.442428 13 C 3.993451 2.856099 4.868940 1.405029 2.493534 14 C 2.844635 3.066384 5.789336 2.437343 3.822681 15 C 3.752983 3.991140 5.463764 2.909520 5.033117 16 C 1.731179 4.206370 7.104397 2.955994 4.301148 17 C 1.711879 6.243386 9.474353 4.990948 5.951687 18 C 2.538391 6.274991 8.760760 4.097607 5.467050 19 C 8.171610 11.458562 12.308445 7.974429 9.425874 20 C 3.975452 7.546953 9.488599 4.771178 6.242536 21 C 4.688221 8.631894 10.857693 6.108257 7.266813 22 C 6.059644 9.846539 11.669512 6.985010 8.200945 23 C 6.749052 10.107845 11.256793 6.767211 8.246029 24 C 6.283984 9.205641 9.944654 5.592339 7.362168 25 C 4.971889 7.896623 8.988666 4.459112 6.311344 26 C 5.204074 2.363748 3.615427 2.349601 2.869959 27 C 6.352213 3.613493 2.343365 2.640378 3.661738 28 C 7.503034 4.066538 1.344051 4.021512 4.603046 29 C 7.740854 3.611724 2.347415 4.930861 4.929703 30 C 6.833733 2.344130 3.602713 4.781159 4.368547 31 C 5.531119 1.355791 4.055043 3.669335 3.335057 32 H 8.283709 6.172531 6.164579 4.913725 3.115215 33 H 6.209125 2.657635 5.893409 4.682422 2.125889 34 H 4.138964 4.753357 5.717075 0.972583 3.451016 35 H 2.844842 2.359735 6.090078 3.348653 4.011429 36 H 2.442387 7.132675 10.547884 6.047977 6.851345 37 H 4.410500 8.649207 11.383120 6.625284 7.511835 38 H 6.753081 10.704955 12.721971 8.011763 9.059043 39 H 7.106781 9.642785 9.787897 5.758875 7.680125 40 H 4.915145 7.283433 7.967237 3.582057 5.776795 41 H 6.501312 4.497515 2.583740 2.248331 3.931152 42 H 8.764801 4.498138 2.587584 5.970552 5.889504 43 H 7.269770 2.557575 4.499266 5.745220 5.020778 44 H 3.696846 2.323762 6.411098 3.345479 2.051450 45 H 3.624875 3.890344 6.706627 2.569308 2.057692 46 H 4.223832 4.805372 5.409675 2.567286 5.213658 47 H 3.538366 4.576957 6.401358 3.903288 5.931511 48 H 4.648428 3.724865 4.678754 3.271759 5.180290 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850041 6.687979 0.000000 9 N 9.806790 12.012147 7.606828 0.000000 10 C 1.318929 1.355934 6.151919 10.862749 0.000000 11 C 2.201379 1.318640 5.760530 11.720570 2.082932 12 C 2.440271 3.587302 3.289167 9.910182 3.467998 13 C 3.198432 4.419635 2.953943 9.960782 4.224075 14 C 4.643622 5.818286 2.463277 10.008213 5.715132 15 C 5.691128 6.889032 3.133100 10.287432 6.726772 16 C 4.971668 6.463437 1.301527 8.865654 6.189009 17 C 6.463222 8.097399 2.300812 7.744390 7.715767 18 C 5.740602 7.617308 1.376348 6.843749 7.044895 19 C 8.882213 11.095551 6.465072 1.159408 9.992573 20 C 6.220204 8.288885 2.455740 5.377792 7.515539 21 C 7.228540 9.254320 3.729591 4.819511 8.481749 22 C 7.971369 10.079565 4.867787 3.501339 9.180495 23 C 7.830501 10.036564 5.070829 2.586426 9.011419 24 C 6.910867 9.155631 4.228669 3.501590 8.108475 25 C 6.047255 8.245358 2.849238 4.820646 7.316187 26 C 3.621685 4.165735 4.410022 11.310549 4.258854 27 C 4.001120 4.543235 5.167535 11.524634 4.470237 28 C 4.963527 4.962368 6.510216 12.848988 5.124961 29 C 5.550965 5.068486 7.178683 13.908857 5.573375 30 C 5.280624 4.723218 6.658418 13.740173 5.399296 31 C 4.366862 4.258946 5.336346 12.503184 4.762358 32 H 2.094521 2.144691 6.882801 10.891458 1.077437 33 H 3.224369 2.146985 6.088963 12.467963 3.140519 34 H 3.496997 5.416910 1.961614 8.143545 4.744191 35 H 5.063497 5.866865 3.314897 10.914438 6.006027 36 H 7.350773 8.954487 3.340548 7.705671 8.581739 37 H 7.624232 9.511516 4.075870 5.620152 8.857395 38 H 8.840876 10.899186 5.825713 3.483120 10.017840 39 H 7.088738 9.347389 4.861807 3.484106 8.221000 40 H 5.505147 7.690797 2.492027 5.632028 6.768402 41 H 3.954710 4.918568 4.919566 10.749633 4.542497 42 H 6.462343 5.754324 8.247159 14.916720 6.339189 43 H 6.035883 5.192089 7.413527 14.629959 6.057810 44 H 3.283717 3.899775 3.763685 10.633893 4.107066 45 H 2.618271 4.195340 2.695629 8.930991 3.814368 46 H 5.622665 7.074579 2.924658 9.531947 6.711084 47 H 6.652020 7.841442 3.442832 10.486252 7.718287 48 H 5.880090 6.795564 4.132828 11.228164 6.761254 11 12 13 14 15 11 C 0.000000 12 C 2.505608 0.000000 13 C 3.439153 1.547847 0.000000 14 C 4.696055 2.528904 1.560222 0.000000 15 C 5.866760 3.896899 2.549975 1.529058 0.000000 16 C 5.365718 2.892102 2.503823 1.499645 2.477762 17 C 7.054259 4.644500 4.772261 3.903892 4.682958 18 C 6.703048 4.263522 4.238446 3.656525 4.326031 19 C 10.730377 8.836039 8.881289 8.881458 9.192110 20 C 7.544404 5.242700 5.249888 4.912728 5.438197 21 C 8.531256 6.309923 6.508888 6.131035 6.725163 22 C 9.485365 7.381105 7.567881 7.321314 7.829431 23 C 9.563974 7.548680 7.585130 7.508338 7.869306 24 C 8.698380 6.686890 6.541528 6.558259 6.809004 25 C 7.652587 5.486717 5.287333 5.200092 5.508810 26 C 3.289499 2.527679 1.516853 2.516185 3.004275 27 C 4.022383 3.635818 2.525820 3.555063 3.568022 28 C 4.602923 4.770997 3.793498 4.696199 4.572135 29 C 4.614738 5.106152 4.334252 5.072555 5.081144 30 C 3.982062 4.384031 3.832056 4.406772 4.702411 31 C 3.266274 3.081950 2.546910 3.134033 3.707940 32 H 3.123128 4.454046 5.119067 6.635899 7.563727 33 H 1.077244 2.824390 3.702166 4.709045 5.898007 34 H 4.704319 2.636353 1.919525 2.479703 3.009577 35 H 4.634536 2.753613 2.157486 1.089612 2.153875 36 H 7.918910 5.584710 5.822008 4.936899 5.688632 37 H 8.707440 6.489354 6.815445 6.306802 7.009185 38 H 10.311654 8.253854 8.534828 8.253658 8.805325 39 H 9.001809 7.131179 6.870177 7.025384 7.144778 40 H 7.110134 4.980055 4.552578 4.566412 4.737483 41 H 4.530820 3.894654 2.722372 3.780399 3.654375 42 H 5.438124 6.153155 5.413603 6.115844 6.037401 43 H 4.437530 5.042205 4.676269 5.095358 5.453637 44 H 2.639342 1.086296 2.183238 2.663901 4.134574 45 H 3.272500 1.087351 2.157227 2.846406 4.213050 46 H 6.183489 4.174979 2.772044 2.157853 1.088361 47 H 6.752560 4.686185 3.498521 2.163478 1.088354 48 H 5.818307 4.236232 2.805394 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715939 6.598200 5.684344 0.000000 20 C 3.586474 2.530810 1.466033 4.218384 0.000000 21 C 4.714137 3.015063 2.496367 3.708436 1.398893 22 C 5.964672 4.392390 3.763910 2.446757 2.417182 23 C 6.305755 5.195479 4.257333 1.427018 2.791368 24 C 5.521168 4.938338 3.753446 2.446555 2.417678 25 C 4.140532 3.761286 2.479084 3.709156 1.398278 26 C 3.835224 6.192014 5.722830 10.258405 6.734905 27 C 4.828148 7.187972 6.530389 10.534591 7.363230 28 C 6.071596 8.466952 7.874990 11.877482 8.739427 29 C 6.522903 8.911625 8.507896 12.899058 9.517990 30 C 5.829130 8.135026 7.910540 12.682448 9.047155 31 C 4.500066 6.781973 6.560214 11.426558 7.714741 32 H 7.059067 8.501013 7.732351 10.104185 8.038226 33 H 5.474217 7.182861 7.017758 11.440558 8.010891 34 H 2.470603 4.214444 3.203801 7.088411 3.802997 35 H 2.117625 4.259870 4.326764 9.774131 5.691205 36 H 3.478433 1.076107 2.207416 6.598730 2.934285 37 H 4.825377 2.718523 2.721964 4.570572 2.155799 38 H 6.851485 5.050292 4.634635 2.667511 3.396655 39 H 6.157525 5.876035 4.619402 2.667716 3.397221 40 H 3.756284 4.032603 2.677010 4.580308 2.144386 41 H 4.848016 7.102746 6.268848 9.801695 6.920712 42 H 7.580099 9.971386 9.579906 13.921383 10.586447 43 H 6.474547 8.684554 8.601588 13.555201 9.809016 44 H 3.044667 4.662597 4.599655 9.535544 5.744087 45 H 2.631678 3.929767 3.455145 7.854425 4.314514 46 H 2.745165 4.782458 4.140531 8.473135 5.014441 47 H 2.699099 4.526522 4.395798 9.382145 5.560841 48 H 3.427872 5.713628 5.374994 10.150566 6.475074 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015567 9.053938 8.999725 7.885247 6.674631 27 C 8.706746 9.619114 9.369605 8.139317 7.047009 28 C 10.083731 11.000601 10.733161 9.484531 8.413102 29 C 10.820434 11.834060 11.694411 10.505340 9.356614 30 C 10.279614 11.387096 11.407795 10.316695 9.085834 31 C 8.923618 10.050484 10.126594 9.085132 7.826133 32 H 8.965297 9.528967 9.243419 8.345534 7.704748 33 H 8.978298 10.028644 10.214864 9.380523 8.252764 34 H 5.149413 6.027770 5.844303 4.703569 3.518123 35 H 6.802453 8.064194 8.377855 7.511512 6.139677 36 H 2.909870 4.235158 5.267309 5.289008 4.294267 37 H 1.080595 2.125993 3.378670 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399719 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286562 9.087265 8.705618 7.418912 6.424032 42 H 11.894997 12.899963 12.734550 11.526071 10.397058 43 H 10.990453 12.148148 12.253618 11.212482 9.951785 44 H 6.707962 7.877729 8.206754 7.445670 6.197833 45 H 5.310382 6.355946 6.568186 5.796803 4.631019 46 H 6.362801 7.338513 7.212642 6.061695 4.841991 47 H 6.749241 7.894664 8.044670 7.085007 5.784435 48 H 7.780733 8.868353 8.852762 7.736719 6.467176 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425216 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390003 2.373276 2.711019 2.385951 1.380404 32 H 5.139063 5.138106 5.713551 6.260442 6.255977 33 H 3.393409 4.306782 4.736360 4.447817 3.557523 34 H 3.181754 3.591550 4.973206 5.854977 5.614918 35 H 2.709642 3.938200 4.876655 4.949767 4.038843 36 H 7.234999 8.256651 9.528896 9.938487 9.113456 37 H 8.326209 9.154275 10.513625 11.135707 10.472686 38 H 10.034540 10.646545 12.028940 12.830336 12.335232 39 H 8.101299 8.173113 9.470019 10.584970 10.536368 40 H 5.845862 6.097958 7.446162 8.444954 8.270385 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898792 4.197540 5.176101 5.236875 4.263334 45 H 3.443768 4.433343 5.668869 6.124768 5.451780 46 H 3.360036 3.611763 4.716658 5.485268 5.324346 47 H 3.995970 4.611111 5.522655 5.913009 5.448147 48 H 2.664146 3.038906 3.795321 4.214925 3.949893 31 32 33 34 35 31 C 0.000000 32 H 5.718204 0.000000 33 H 2.931685 4.152732 0.000000 34 H 4.416221 5.387783 5.245895 0.000000 35 H 2.804195 7.004732 4.399334 3.488918 0.000000 36 H 7.763602 9.348394 8.016999 5.250809 5.199753 37 H 9.098606 9.414007 9.050831 5.696939 6.828784 38 H 10.984075 10.350191 10.833020 7.057763 8.936620 39 H 9.377556 8.349934 9.753015 4.964096 8.038097 40 H 7.067439 7.169664 7.724823 2.691309 5.585025 41 H 3.358316 5.064854 5.006022 3.154306 4.414029 42 H 3.376734 6.944092 5.221579 6.904314 5.947110 43 H 2.129375 6.934744 3.784761 6.532454 4.530396 44 H 2.971866 5.153340 2.541469 3.533687 2.451240 45 H 4.131010 4.682103 3.705337 2.395323 3.255518 46 H 4.353263 7.438467 6.391691 2.553099 3.054028 47 H 4.500953 8.579774 6.691599 3.837537 2.508618 48 H 3.199573 7.595516 5.774681 3.652757 2.478189 36 37 38 39 40 36 H 0.000000 37 H 2.263700 0.000000 38 H 4.686249 2.449370 0.000000 39 H 6.303977 4.943485 4.291451 0.000000 40 H 4.768683 4.285771 4.942301 2.466037 0.000000 41 H 8.176000 8.844871 10.138395 7.348734 5.422988 42 H 10.993690 12.213714 13.901012 11.566991 9.466474 43 H 9.610222 11.098955 13.062603 11.485912 9.182583 44 H 5.522627 6.719368 8.685136 7.983317 5.777373 45 H 4.826405 5.502915 7.206498 6.318669 4.272413 46 H 5.800076 6.802252 8.358596 6.287259 3.970738 47 H 5.429692 6.936707 8.818368 7.499591 5.132901 48 H 6.718214 8.072451 9.857061 7.990493 5.625074 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657498 6.246340 4.715458 0.000000 45 H 4.478295 7.181652 6.118513 1.767101 0.000000 46 H 3.371582 6.436939 6.187924 4.651615 4.331815 47 H 4.720292 6.816457 6.074745 4.766785 4.906343 48 H 3.315861 5.104026 4.705306 4.427655 4.776916 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389117 0.0704132 0.0657429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6400439272 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6001920973 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= -0.000034 -0.000006 0.000009 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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3077. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 3326 2858. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1143. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2368 619. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000140 0.000005651 0.000002172 2 9 0.000002864 0.000004344 0.000001991 3 9 -0.000002693 -0.000002387 -0.000001289 4 8 -0.000001161 -0.000001291 -0.000000549 5 7 0.000004791 -0.000001273 -0.000000032 6 7 0.000004726 -0.000003701 -0.000000794 7 7 0.000007246 -0.000003097 -0.000000218 8 7 -0.000001497 0.000001308 0.000000314 9 7 -0.000003695 -0.000007379 -0.000003347 10 6 0.000006172 -0.000004802 -0.000001091 11 6 0.000006438 -0.000000664 0.000000513 12 6 0.000003005 0.000000383 0.000000558 13 6 0.000000489 0.000000817 0.000000315 14 6 -0.000001182 0.000003141 0.000001162 15 6 -0.000004019 0.000003411 0.000000877 16 6 -0.000000936 0.000003023 0.000001058 17 6 -0.000000299 0.000004001 0.000001515 18 6 -0.000001122 0.000001668 0.000000471 19 6 -0.000003148 -0.000005924 -0.000002633 20 6 -0.000001632 -0.000000230 -0.000000247 21 6 -0.000000858 -0.000000073 -0.000000102 22 6 -0.000001324 -0.000001862 -0.000000949 23 6 -0.000002752 -0.000003923 -0.000001864 24 6 -0.000003486 -0.000004211 -0.000002037 25 6 -0.000002792 -0.000002401 -0.000001253 26 6 0.000000138 0.000000921 0.000000345 27 6 -0.000001186 -0.000000875 -0.000000525 28 6 -0.000001408 -0.000000731 -0.000000350 29 6 -0.000000036 0.000001072 0.000000339 30 6 0.000001426 0.000002717 0.000001177 31 6 0.000001432 0.000002589 0.000001174 32 1 0.000006543 -0.000006634 -0.000001780 33 1 0.000006795 0.000000837 0.000001200 34 1 -0.000001278 -0.000001158 -0.000000655 35 1 -0.000000152 0.000004743 0.000001817 36 1 0.000000140 0.000004824 0.000001898 37 1 0.000000145 0.000001589 0.000000630 38 1 -0.000000793 -0.000001700 -0.000000744 39 1 -0.000004415 -0.000005824 -0.000002789 40 1 -0.000003502 -0.000002527 -0.000001389 41 1 -0.000002299 -0.000002216 -0.000001157 42 1 -0.000000177 0.000001061 0.000000405 43 1 0.000002400 0.000004154 0.000001908 44 1 0.000004011 0.000002298 0.000001369 45 1 0.000003153 0.000000098 0.000000427 46 1 -0.000005041 0.000001759 0.000000053 47 1 -0.000004964 0.000004999 0.000001300 48 1 -0.000004206 0.000003474 0.000000803 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007379 RMS 0.000002781 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 0.000000054 Search for a local minimum. Step number 126 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 126 DE= 1.32D-11 DEPred=-2.03D-11 R=-6.51D-01 Trust test=-6.51D-01 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 -1 ITU= 0 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-5.88443438D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18302823D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003502 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 -0.00000 0.00000 0.00000 0.00000 3.27146 R2 3.23498 -0.00000 0.00000 0.00000 0.00000 3.23498 R3 2.56207 0.00000 0.00000 0.00000 0.00000 2.56207 R4 2.53989 0.00000 0.00000 0.00000 0.00000 2.53989 R5 2.65512 -0.00000 0.00000 -0.00000 -0.00000 2.65512 R6 1.83792 -0.00000 0.00000 -0.00000 -0.00000 1.83791 R7 2.54863 0.00000 0.00000 0.00000 0.00000 2.54863 R8 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R9 2.72579 0.00000 0.00000 0.00000 0.00000 2.72579 R10 2.49241 -0.00000 0.00000 0.00000 0.00000 2.49241 R11 2.56234 0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49187 -0.00000 0.00000 -0.00000 -0.00000 2.49187 R13 2.45953 -0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60092 0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19096 -0.00000 0.00000 -0.00000 -0.00000 2.19096 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92501 -0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05480 0.00000 0.00000 0.00000 0.00000 2.05480 R21 2.94839 0.00000 0.00000 0.00000 0.00000 2.94839 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05907 0.00000 0.00000 0.00000 0.00000 2.05907 R26 2.05670 -0.00000 0.00000 -0.00000 -0.00000 2.05670 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58397 -0.00000 0.00000 0.00000 0.00000 2.58397 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69667 -0.00000 0.00000 0.00000 0.00000 2.69667 R33 2.64352 -0.00000 0.00000 -0.00000 -0.00000 2.64352 R34 2.64236 0.00000 0.00000 0.00000 0.00000 2.64236 R35 2.60987 -0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64087 -0.00000 0.00000 0.00000 0.00000 2.64087 R40 2.61221 -0.00000 0.00000 -0.00000 -0.00000 2.61221 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62874 0.00000 0.00000 0.00000 0.00000 2.62874 R44 2.62672 0.00000 0.00000 -0.00000 -0.00000 2.62672 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 -0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85433 0.00000 0.00000 0.00000 0.00000 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-0.00000 -0.00000 -0.00150 D104 3.13876 -0.00000 0.00000 -0.00000 -0.00000 3.13875 D105 0.02865 0.00000 0.00000 -0.00000 -0.00000 0.02865 D106 -3.13394 -0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11940 0.00000 0.00000 0.00000 0.00000 -3.11940 D108 0.00120 -0.00000 0.00000 0.00000 0.00000 0.00120 D109 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D110 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D111 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D112 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D113 -3.13827 0.00000 0.00000 0.00000 0.00000 -3.13827 D114 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D115 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D116 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D117 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D118 3.13423 -0.00000 0.00000 0.00000 0.00000 3.13423 D119 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12265 -0.00000 0.00000 -0.00000 -0.00000 3.12265 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13695 0.00000 0.00000 -0.00000 -0.00000 -3.13695 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 0.000035 0.000004 NO Predicted change in Energy=-2.572926D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902561 8.103157 6.706892 2 9 0 -1.698133 11.030769 3.033322 3 9 0 2.321060 9.169932 -0.074335 4 8 0 1.177347 8.315334 4.492184 5 7 0 1.079666 11.286615 4.980818 6 7 0 2.365393 11.070313 5.325850 7 7 0 2.158735 13.024933 4.211958 8 7 0 -0.480472 7.326280 6.511766 9 7 0 3.576949 4.014956 12.028677 10 6 0 2.968333 12.140032 4.844461 11 6 0 0.977411 12.448244 4.315464 12 6 0 0.046915 10.313771 5.240816 13 6 0 0.063495 9.133601 4.239440 14 6 0 -1.258088 8.319196 4.395834 15 6 0 -1.262398 7.089510 3.487059 16 6 0 -1.427846 7.895328 5.824278 17 6 0 -2.170511 7.374871 8.072261 18 6 0 -0.877183 7.027854 7.795469 19 6 0 2.820673 4.525127 11.313134 20 6 0 0.069112 6.385339 8.712503 21 6 0 -0.209282 6.270943 10.078633 22 6 0 0.686434 5.660025 10.934124 23 6 0 1.889783 5.153205 10.432601 24 6 0 2.181268 5.264682 9.070401 25 6 0 1.275630 5.875342 8.223216 26 6 0 0.192693 9.629687 2.811838 27 6 0 1.221299 9.171735 1.994935 28 6 0 1.317616 9.628095 0.693558 29 6 0 0.423892 10.533483 0.153344 30 6 0 -0.604493 11.000364 0.960166 31 6 0 -0.698080 10.542387 2.259018 32 1 0 4.029000 12.289407 4.960829 33 1 0 0.037719 12.824091 3.946449 34 1 0 0.992104 7.854235 5.328239 35 1 0 -2.085122 8.974982 4.125258 36 1 0 -2.727344 7.232233 8.981985 37 1 0 -1.127411 6.672896 10.482563 38 1 0 0.464626 5.578260 11.988088 39 1 0 3.110513 4.872007 8.683995 40 1 0 1.494768 5.956425 7.169153 41 1 0 1.937716 8.464929 2.381624 42 1 0 0.534356 10.864949 -0.868184 43 1 0 -1.329092 11.713543 0.596353 44 1 0 -0.907560 10.831487 5.209370 45 1 0 0.199103 9.920978 6.243255 46 1 0 -0.411931 6.452165 3.721635 47 1 0 -2.177890 6.517981 3.627573 48 1 0 -1.197571 7.387335 2.442086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849400 0.000000 3 F 8.626080 5.410560 0.000000 4 O 4.647107 4.215477 4.784507 0.000000 5 N 5.382552 3.402112 5.619251 3.012775 0.000000 6 N 6.201825 4.665779 5.724982 3.113897 1.348677 7 N 7.487677 4.499034 5.767122 4.818918 2.185700 8 N 2.551103 5.225467 7.390829 2.793797 4.523504 9 N 9.328388 12.568394 13.214913 9.002781 10.430041 10 C 7.364266 5.127045 5.782302 4.237929 2.077012 11 C 6.297054 3.288109 5.641193 4.141515 1.342585 12 C 3.966813 2.903843 5.893296 2.414969 1.442428 13 C 3.993447 2.856099 4.868941 1.405029 2.493535 14 C 2.844636 3.066384 5.789341 2.437343 3.822679 15 C 3.752990 3.991148 5.463777 2.909515 5.033117 16 C 1.731180 4.206362 7.104404 2.955996 4.301148 17 C 1.711879 6.243368 9.474359 4.990949 5.951673 18 C 2.538391 6.274977 8.760769 4.097608 5.467043 19 C 8.171608 11.458546 12.308464 7.974432 9.425872 20 C 3.975452 7.546938 9.488612 4.771180 6.242531 21 C 4.688219 8.631862 10.857695 6.108248 7.266779 22 C 6.059643 9.846509 11.669517 6.985003 8.200915 23 C 6.749050 10.107830 11.256811 6.767214 8.246026 24 C 6.283983 9.205642 9.944683 5.592353 7.362194 25 C 4.971889 7.896626 8.988693 4.459128 6.311373 26 C 5.204069 2.363748 3.615427 2.349602 2.869949 27 C 6.352213 3.613493 2.343365 2.640379 3.661731 28 C 7.503033 4.066538 1.344051 4.021513 4.603032 29 C 7.740850 3.611725 2.347415 4.930863 4.929681 30 C 6.833724 2.344130 3.602712 4.781160 4.368521 31 C 5.531109 1.355791 4.055043 3.669335 3.335034 32 H 8.283717 6.172480 6.164501 4.913736 3.115215 33 H 6.209067 2.657628 5.893491 4.682464 2.125889 34 H 4.138969 4.753356 5.717079 0.972583 3.451030 35 H 2.844841 2.359734 6.090076 3.348653 4.011423 36 H 2.442388 7.132654 10.547890 6.047978 6.851327 37 H 4.410498 8.649160 11.383111 6.625266 7.511776 38 H 6.753080 10.704916 12.721970 8.011750 9.058997 39 H 7.106780 9.642797 9.787938 5.758899 7.680173 40 H 4.915144 7.283453 7.967277 3.582091 5.776855 41 H 6.501316 4.497515 2.583741 2.248333 3.931155 42 H 8.764797 4.498138 2.587584 5.970554 5.889481 43 H 7.269758 2.557575 4.499266 5.745221 5.020749 44 H 3.696808 2.323770 6.411107 3.345477 2.051449 45 H 3.624880 3.890349 6.706618 2.569300 2.057694 46 H 4.223833 4.805383 5.409703 2.567285 5.213666 47 H 3.538380 4.576959 6.401368 3.903287 5.931510 48 H 4.648436 3.724880 4.678759 3.271746 5.180285 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850064 6.687988 0.000000 9 N 9.806824 12.012165 7.606828 0.000000 10 C 1.318929 1.355934 6.151941 10.862791 0.000000 11 C 2.201380 1.318640 5.760528 11.720563 2.082932 12 C 2.440272 3.587302 3.289157 9.910160 3.467998 13 C 3.198418 4.419644 2.953942 9.960777 4.224070 14 C 4.643618 5.818286 2.463277 10.008213 5.715128 15 C 5.691117 6.889040 3.133100 10.287438 6.726767 16 C 4.971682 6.463435 1.301527 8.865653 6.189018 17 C 6.463241 8.097377 2.300812 7.744388 7.715774 18 C 5.740626 7.617303 1.376347 6.843748 7.044914 19 C 8.882247 11.095566 6.465072 1.159408 9.992614 20 C 6.220233 8.288887 2.455740 5.377791 7.515565 21 C 7.228544 9.254284 3.729588 4.819511 8.481745 22 C 7.971377 10.079537 4.867785 3.501338 9.180499 23 C 7.830534 10.036575 5.070829 2.586426 9.011456 24 C 6.910927 9.155680 4.228672 3.501590 8.108544 25 C 6.047316 8.245406 2.849242 4.820646 7.316254 26 C 3.621641 4.165736 4.410023 11.310549 4.258822 27 C 4.001068 4.543249 5.167541 11.524644 4.470203 28 C 4.963462 4.962371 6.510223 12.849001 5.124908 29 C 5.550895 5.068466 7.178688 13.908864 5.573308 30 C 5.280560 4.723183 6.658418 13.740171 5.399229 31 C 4.366810 4.258920 5.336344 12.503178 4.762307 32 H 2.094521 2.144691 6.882832 10.891526 1.077437 33 H 3.224369 2.146985 6.088949 12.467936 3.140519 34 H 3.497011 5.416940 1.961620 8.143546 4.744216 35 H 5.063488 5.866851 3.314897 10.914437 6.006014 36 H 7.350792 8.954457 3.340548 7.705667 8.581744 37 H 7.624213 9.511446 4.075864 5.620152 8.857363 38 H 8.840869 10.899135 5.825710 3.483119 10.017825 39 H 7.088817 9.347470 4.861811 3.484106 8.221096 40 H 5.505234 7.690882 2.492034 5.632029 6.768500 41 H 3.954668 4.918598 4.919576 10.749650 4.542480 42 H 6.462270 5.754300 8.247164 14.916728 6.339116 43 H 6.035819 5.192040 7.413524 14.629952 6.057737 44 H 3.283721 3.899770 3.763657 10.633854 4.107066 45 H 2.618284 4.195338 2.695622 8.930959 3.814375 46 H 5.622662 7.074604 2.924655 9.531951 6.711092 47 H 6.652014 7.841444 3.442839 10.486269 7.718283 48 H 5.880062 6.795568 4.132826 11.228165 6.761234 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439169 1.547846 0.000000 14 C 4.696057 2.528904 1.560223 0.000000 15 C 5.866773 3.896899 2.549976 1.529057 0.000000 16 C 5.365709 2.892095 2.503823 1.499645 2.477763 17 C 7.054222 4.644480 4.772256 3.903893 4.682966 18 C 6.703028 4.263503 4.238441 3.656524 4.326036 19 C 10.730368 8.836017 8.881284 8.881458 9.192115 20 C 7.544387 5.242679 5.249882 4.912727 5.438202 21 C 8.531202 6.309879 6.508870 6.131031 6.725173 22 C 9.485318 7.381064 7.567865 7.321311 7.829441 23 C 9.563963 7.548658 7.585124 7.508338 7.869312 24 C 8.698406 6.686890 6.541535 6.558262 6.809005 25 C 7.652614 5.486721 5.287343 5.200096 5.508809 26 C 3.289519 2.527678 1.516853 2.516187 3.004282 27 C 4.022418 3.635817 2.525820 3.555066 3.568031 28 C 4.602953 4.770994 3.793498 4.696202 4.572148 29 C 4.614752 5.106149 4.334252 5.072558 5.081160 30 C 3.982060 4.384028 3.832056 4.406775 4.702426 31 C 3.266271 3.081948 2.546910 3.134035 3.707951 32 H 3.123128 4.454047 5.119057 6.635894 7.563717 33 H 1.077243 2.824390 3.702192 4.709050 5.898030 34 H 4.704344 2.636351 1.919525 2.479704 3.009573 35 H 4.634526 2.753617 2.157487 1.089612 2.153875 36 H 7.918864 5.584688 5.822002 4.936900 5.688642 37 H 8.707355 6.489293 6.815416 6.306793 7.009198 38 H 10.311586 8.253801 8.534805 8.253653 8.805338 39 H 9.001864 7.131193 6.870194 7.025390 7.144775 40 H 7.110198 4.980083 4.552604 4.566420 4.737474 41 H 4.530864 3.894654 2.722373 3.780403 3.654380 42 H 5.438136 6.153151 5.413603 6.115848 6.037417 43 H 4.437513 5.042201 4.676269 5.095360 5.453651 44 H 2.639334 1.086296 2.183237 2.663891 4.134568 45 H 3.272494 1.087351 2.157227 2.846415 4.213053 46 H 6.183516 4.174979 2.772048 2.157853 1.088361 47 H 6.752565 4.686185 3.498522 2.163478 1.088354 48 H 5.818324 4.236232 2.805390 2.165446 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715939 6.598198 5.684343 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714134 3.015063 2.496367 3.708436 1.398893 22 C 5.964670 4.392390 3.763910 2.446757 2.417182 23 C 6.305754 5.195477 4.257332 1.427018 2.791367 24 C 5.521170 4.938336 3.753446 2.446555 2.417678 25 C 4.140535 3.761284 2.479084 3.709155 1.398279 26 C 3.835225 6.192009 5.722827 10.258405 6.734903 27 C 4.828152 7.187974 6.530394 10.534600 7.363236 28 C 6.071601 8.466953 7.874994 11.877494 8.739434 29 C 6.522906 8.911622 8.507897 12.899063 9.517992 30 C 5.829129 8.135017 7.910535 12.682445 9.047150 31 C 4.500063 6.781962 6.560207 11.426551 7.714733 32 H 7.059082 8.501035 7.732383 10.104250 8.038270 33 H 5.474197 7.182799 7.017718 11.440529 8.010854 34 H 2.470608 4.214449 3.203804 7.088412 3.803000 35 H 2.117625 4.259868 4.326762 9.774130 5.691203 36 H 3.478434 1.076107 2.207416 6.598725 2.934283 37 H 4.825372 2.718525 2.721963 4.570573 2.155798 38 H 6.851482 5.050293 4.634634 2.667511 3.396655 39 H 6.157528 5.876033 4.619403 2.667716 3.397220 40 H 3.756288 4.032599 2.677010 4.580308 2.144386 41 H 4.848023 7.102753 6.268857 9.801711 6.920723 42 H 7.580101 9.971384 9.579907 13.921390 10.586450 43 H 6.474545 8.684542 8.601580 13.555194 9.809008 44 H 3.044641 4.662551 4.599614 9.535504 5.744045 45 H 2.631685 3.929757 3.455130 7.854394 4.314490 46 H 2.745162 4.782461 4.140532 8.473138 5.014443 47 H 2.699104 4.526540 4.395812 9.382162 5.560857 48 H 3.427872 5.713636 5.374996 10.150568 6.475076 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782773 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015552 9.053924 8.999724 7.885260 6.674645 27 C 8.706740 9.619111 9.369613 8.139338 7.047031 28 C 10.083725 11.000598 10.733171 9.484554 8.413125 29 C 10.820422 11.834051 11.694415 10.505358 9.356633 30 C 10.279594 11.387079 11.407791 10.316706 9.085847 31 C 8.923595 10.050464 10.126588 9.085140 7.826143 32 H 8.965314 9.528993 9.243479 8.345625 7.704832 33 H 8.978221 10.028574 10.214833 9.380531 8.252774 34 H 5.149406 6.027764 5.844304 4.703580 3.518138 35 H 6.802447 8.064188 8.377853 7.511515 6.139681 36 H 2.909872 4.235158 5.267305 5.289003 4.294261 37 H 1.080596 2.125994 3.378671 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399720 3.862674 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136478 1.079651 41 H 8.286563 9.087269 8.705633 7.418938 6.424058 42 H 11.894986 12.899955 12.734556 11.526091 10.397077 43 H 10.990428 12.148125 12.253610 11.212490 9.951795 44 H 6.707897 7.877668 8.206713 7.445652 6.197819 45 H 5.310335 6.355900 6.568156 5.796795 4.631018 46 H 6.362809 7.338522 7.212645 6.061691 4.841986 47 H 6.749268 7.894690 8.044686 7.085012 5.784438 48 H 7.780739 8.868359 8.852763 7.736716 6.467172 26 27 28 29 30 26 C 0.000000 27 C 1.391072 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390003 2.373276 2.711019 2.385951 1.380404 32 H 5.139020 5.138054 5.713474 6.260351 6.255893 33 H 3.393461 4.306852 4.736436 4.447883 3.557570 34 H 3.181756 3.591553 4.973209 5.854979 5.614919 35 H 2.709641 3.938198 4.876653 4.949765 4.038841 36 H 7.234993 8.256652 9.528897 9.938483 9.113445 37 H 8.326182 9.154258 10.513608 11.135683 10.472653 38 H 10.034520 10.646536 12.028930 12.830319 12.335206 39 H 8.101322 8.173145 9.470054 10.585001 10.536392 40 H 5.845892 6.097994 7.446198 8.444988 8.270413 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140641 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898800 4.197548 5.176110 5.236885 4.263344 45 H 3.443765 4.433337 5.668861 6.124763 5.451777 46 H 3.360052 3.611785 4.716684 5.485295 5.324369 47 H 3.995974 4.611117 5.522664 5.913019 5.448155 48 H 2.664150 3.038907 3.795329 4.214941 3.949912 31 32 33 34 35 31 C 0.000000 32 H 5.718142 0.000000 33 H 2.931723 4.152732 0.000000 34 H 4.416221 5.387808 5.245920 0.000000 35 H 2.804193 7.004718 4.399326 3.488920 0.000000 36 H 7.763590 9.348416 8.016925 5.250813 5.199752 37 H 9.098570 9.413995 9.050719 5.696925 6.828772 38 H 10.984046 10.350199 10.832926 7.057753 8.936612 39 H 9.377575 8.350054 9.753053 4.964114 8.038104 40 H 7.067465 7.169776 7.724873 2.691341 5.585033 41 H 3.358316 5.064820 5.006093 3.154310 4.414028 42 H 3.376734 6.943991 5.221645 6.904317 5.947109 43 H 2.129375 6.934654 3.784790 6.532455 4.530394 44 H 2.971875 5.153341 2.541455 3.533678 2.451237 45 H 4.131009 4.682113 3.705325 2.395315 3.255535 46 H 4.353280 7.438472 6.391727 2.553095 3.054028 47 H 4.500959 8.579768 6.691609 3.837539 2.508616 48 H 3.199587 7.595487 5.774718 3.652746 2.478193 36 37 38 39 40 36 H 0.000000 37 H 2.263708 0.000000 38 H 4.686252 2.449371 0.000000 39 H 6.303970 4.943486 4.291451 0.000000 40 H 4.768676 4.285771 4.942301 2.466038 0.000000 41 H 8.176007 8.844863 10.138393 7.348770 5.423028 42 H 10.993686 12.213690 13.900995 11.567024 9.466508 43 H 9.610207 11.098916 13.062571 11.485933 9.182609 44 H 5.522578 6.719283 8.685062 7.983315 5.777383 45 H 4.826395 5.502854 7.206442 6.318673 4.272437 46 H 5.800080 6.802263 8.358607 6.287251 3.970723 47 H 5.429713 6.936742 8.818400 7.499589 5.132889 48 H 6.718225 8.072460 9.857069 7.990487 5.625065 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517424 0.000000 44 H 4.657504 6.246351 4.715468 0.000000 45 H 4.478287 7.181646 6.118511 1.767102 0.000000 46 H 3.371601 6.436968 6.187946 4.651609 4.331812 47 H 4.720298 6.816468 6.074753 4.766776 4.906351 48 H 3.315854 5.104043 4.705327 4.427657 4.776917 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389124 0.0704131 0.0657429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6408310909 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6009792440 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= 0.000040 0.000003 -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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1665. Iteration 1 A*A^-1 deviation from orthogonality is 4.09D-15 for 3554 3306. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1665. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 2796 2205. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000100 0.000005626 0.000002234 2 9 0.000002903 0.000004202 0.000002017 3 9 -0.000002746 -0.000002397 -0.000001214 4 8 -0.000000955 -0.000001370 -0.000000776 5 7 0.000004514 -0.000001393 0.000000262 6 7 0.000004440 -0.000003649 -0.000000953 7 7 0.000007671 -0.000003117 -0.000000301 8 7 -0.000001360 0.000001216 0.000000245 9 7 -0.000003578 -0.000007471 -0.000003274 10 6 0.000006182 -0.000004408 -0.000001046 11 6 0.000006406 -0.000001117 0.000000400 12 6 0.000003211 0.000000777 0.000000643 13 6 0.000000031 0.000000747 0.000000401 14 6 -0.000001080 0.000003134 0.000000970 15 6 -0.000004015 0.000003352 0.000000737 16 6 -0.000000859 0.000003309 0.000001137 17 6 -0.000000276 0.000004022 0.000001514 18 6 -0.000001108 0.000001732 0.000000572 19 6 -0.000003236 -0.000005835 -0.000002667 20 6 -0.000001602 -0.000000283 -0.000000332 21 6 -0.000000897 -0.000000021 -0.000000143 22 6 -0.000001452 -0.000001909 -0.000000827 23 6 -0.000002604 -0.000004016 -0.000001842 24 6 -0.000003354 -0.000004187 -0.000002048 25 6 -0.000003023 -0.000002290 -0.000001279 26 6 0.000000138 0.000000790 0.000000389 27 6 -0.000001303 -0.000000824 -0.000000462 28 6 -0.000001290 -0.000000690 -0.000000570 29 6 -0.000000073 0.000000982 0.000000462 30 6 0.000001330 0.000002744 0.000001257 31 6 0.000001445 0.000002651 0.000001174 32 1 0.000006519 -0.000006703 -0.000001739 33 1 0.000006773 0.000000942 0.000001152 34 1 -0.000001368 -0.000001197 -0.000000571 35 1 -0.000000071 0.000004739 0.000001799 36 1 0.000000101 0.000004805 0.000001822 37 1 0.000000159 0.000001498 0.000000595 38 1 -0.000000793 -0.000001728 -0.000000772 39 1 -0.000004417 -0.000005808 -0.000002772 40 1 -0.000003497 -0.000002494 -0.000001414 41 1 -0.000002247 -0.000002286 -0.000001115 42 1 -0.000000166 0.000001062 0.000000381 43 1 0.000002431 0.000004143 0.000001887 44 1 0.000004125 0.000002380 0.000001431 45 1 0.000003079 0.000000039 0.000000402 46 1 -0.000005004 0.000001761 0.000000062 47 1 -0.000004972 0.000005036 0.000001338 48 1 -0.000004216 0.000003503 0.000000836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007671 RMS 0.000002782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000227 RMS 0.000000062 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= 1.18D-11 DEPred=-2.57D-11 R=-4.60D-01 Trust test=-4.60D-01 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 ITU= -1 0 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-7.09136427D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18302834D-03 Quartic linear search produced a step of -0.65355. Iteration 1 RMS(Cart)= 0.00002355 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 0.00000 -0.00000 -0.00000 -0.00000 3.27146 R2 3.23498 -0.00000 -0.00000 -0.00000 -0.00000 3.23498 R3 2.56207 -0.00000 -0.00000 0.00000 -0.00000 2.56207 R4 2.53989 -0.00000 -0.00000 -0.00000 -0.00000 2.53989 R5 2.65512 0.00000 0.00000 -0.00000 0.00000 2.65512 R6 1.83791 0.00000 0.00000 -0.00000 0.00000 1.83791 R7 2.54863 -0.00000 -0.00000 0.00000 -0.00000 2.54863 R8 2.53712 0.00000 -0.00000 0.00000 -0.00000 2.53712 R9 2.72579 -0.00000 -0.00000 0.00000 -0.00000 2.72579 R10 2.49241 0.00000 -0.00000 0.00000 0.00000 2.49241 R11 2.56234 -0.00000 0.00000 -0.00000 0.00000 2.56234 R12 2.49187 0.00000 0.00000 -0.00000 0.00000 2.49187 R13 2.45953 0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19096 0.00000 0.00000 -0.00000 0.00000 2.19096 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92501 0.00000 0.00000 -0.00000 0.00000 2.92501 R19 2.05280 -0.00000 -0.00000 -0.00000 -0.00000 2.05280 R20 2.05480 -0.00000 -0.00000 -0.00000 -0.00000 2.05480 R21 2.94839 -0.00000 -0.00000 0.00000 -0.00000 2.94839 R22 2.86644 -0.00000 -0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 -0.00000 0.00000 -0.00000 0.00000 2.83392 R25 2.05907 -0.00000 -0.00000 0.00000 0.00000 2.05907 R26 2.05670 0.00000 0.00000 -0.00000 0.00000 2.05670 R27 2.05669 -0.00000 -0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 -0.00000 0.00000 -0.00000 2.05700 R29 2.58397 0.00000 -0.00000 0.00000 -0.00000 2.58397 R30 2.03355 -0.00000 -0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69667 0.00000 -0.00000 -0.00000 -0.00000 2.69667 R33 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R34 2.64236 -0.00000 -0.00000 0.00000 -0.00000 2.64236 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 -0.00000 -0.00000 0.00000 -0.00000 2.04203 R37 2.64321 0.00000 0.00000 -0.00000 0.00000 2.64321 R38 2.04119 -0.00000 -0.00000 -0.00000 -0.00000 2.04119 R39 2.64087 0.00000 -0.00000 -0.00000 -0.00000 2.64087 R40 2.61221 0.00000 0.00000 -0.00000 0.00000 2.61221 R41 2.04143 -0.00000 -0.00000 0.00000 -0.00000 2.04143 R42 2.04024 0.00000 -0.00000 -0.00000 -0.00000 2.04024 R43 2.62874 -0.00000 -0.00000 0.00000 0.00000 2.62874 R44 2.62672 -0.00000 0.00000 0.00000 0.00000 2.62672 R45 2.61242 0.00000 0.00000 -0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 -0.00000 0.00000 2.03736 R47 2.61186 -0.00000 -0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 0.00000 0.00000 -0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 -0.00000 0.00000 2.04020 R50 2.60859 -0.00000 -0.00000 0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 -0.00000 0.00000 -0.00000 2.04058 A1 1.56208 0.00000 -0.00000 0.00000 0.00000 1.56208 A2 1.85433 -0.00000 -0.00000 0.00000 -0.00000 1.85433 A3 1.91575 -0.00000 -0.00000 -0.00000 -0.00000 1.91575 A4 2.12737 -0.00000 -0.00000 0.00000 -0.00000 2.12737 A5 2.23743 0.00000 0.00000 -0.00000 0.00000 2.23743 A6 1.78478 0.00000 0.00000 -0.00000 0.00000 1.78478 A7 1.78531 -0.00000 -0.00000 -0.00000 -0.00000 1.78531 A8 1.95806 -0.00000 0.00000 -0.00000 0.00000 1.95806 A9 2.01154 -0.00000 -0.00000 0.00000 -0.00000 2.01154 A10 2.12122 -0.00000 -0.00000 -0.00000 -0.00000 2.12122 A11 2.15039 0.00000 0.00000 -0.00000 0.00000 2.15040 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13894 0.00000 -0.00000 -0.00000 -0.00000 2.13894 A14 2.21680 -0.00000 -0.00000 0.00000 0.00000 2.21680 A15 1.97138 -0.00000 -0.00000 0.00000 -0.00000 1.97138 A16 1.87805 0.00000 0.00000 0.00000 0.00000 1.87805 A17 1.88557 0.00000 -0.00000 -0.00000 -0.00000 1.88557 A18 1.93271 0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.89600 0.00000 -0.00000 -0.00000 -0.00000 1.89600 A20 1.89846 -0.00000 0.00000 0.00000 0.00000 1.89846 A21 1.91363 0.00000 -0.00000 -0.00000 -0.00000 1.91363 A22 1.92781 -0.00000 0.00000 0.00000 0.00000 1.92782 A23 1.86737 0.00000 -0.00000 0.00000 -0.00000 1.86737 A24 1.90082 0.00000 0.00000 -0.00000 0.00000 1.90082 A25 1.93953 -0.00000 0.00000 0.00000 0.00000 1.93953 A26 1.91474 -0.00000 -0.00000 0.00000 -0.00000 1.91474 A27 1.94185 -0.00000 0.00000 0.00000 0.00000 1.94185 A28 1.91654 0.00000 0.00000 0.00000 0.00000 1.91654 A29 1.87956 0.00000 -0.00000 -0.00000 -0.00000 1.87955 A30 1.91611 -0.00000 -0.00000 0.00000 -0.00000 1.91611 A31 1.91165 0.00000 -0.00000 -0.00000 -0.00000 1.91165 A32 1.89729 0.00000 0.00000 -0.00000 0.00000 1.89729 A33 1.91840 -0.00000 -0.00000 0.00000 -0.00000 1.91840 A34 1.92619 -0.00000 -0.00000 0.00000 -0.00000 1.92619 A35 1.92875 -0.00000 -0.00000 0.00000 -0.00000 1.92875 A36 1.89860 0.00000 0.00000 -0.00000 0.00000 1.89860 A37 1.89715 0.00000 0.00000 -0.00000 0.00000 1.89715 A38 1.89412 0.00000 0.00000 -0.00000 0.00000 1.89412 A39 1.98586 0.00000 -0.00000 0.00000 -0.00000 1.98586 A40 2.15092 0.00000 -0.00000 -0.00000 -0.00000 2.15092 A41 2.14637 -0.00000 0.00000 0.00000 0.00000 2.14637 A42 1.92942 0.00000 0.00000 -0.00000 0.00000 1.92942 A43 2.10526 -0.00000 -0.00000 0.00000 -0.00000 2.10526 A44 2.24838 0.00000 0.00000 0.00000 0.00000 2.24839 A45 1.98931 0.00000 -0.00000 0.00000 -0.00000 1.98930 A46 2.08563 -0.00000 -0.00000 0.00000 -0.00000 2.08563 A47 2.20822 0.00000 0.00000 -0.00000 0.00000 2.20822 A48 2.11560 0.00000 0.00000 -0.00000 0.00000 2.11560 A49 2.09200 -0.00000 -0.00000 0.00000 0.00000 2.09200 A50 2.07558 0.00000 -0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09869 -0.00000 0.00000 0.00000 0.00000 2.09869 A53 2.07607 -0.00000 -0.00000 -0.00000 -0.00000 2.07607 A54 2.08995 -0.00000 0.00000 -0.00000 0.00000 2.08995 A55 2.09985 0.00000 -0.00000 0.00000 -0.00000 2.09985 A56 2.09336 -0.00000 -0.00000 0.00000 -0.00000 2.09336 A57 2.09376 0.00000 0.00000 -0.00000 0.00000 2.09376 A58 2.09498 0.00000 0.00000 -0.00000 0.00000 2.09498 A59 2.09444 -0.00000 -0.00000 0.00000 -0.00000 2.09444 A60 2.08976 0.00000 0.00000 -0.00000 0.00000 2.08976 A61 2.09333 -0.00000 0.00000 -0.00000 0.00000 2.09333 A62 2.10009 0.00000 -0.00000 0.00000 -0.00000 2.10009 A63 2.10828 0.00000 0.00000 -0.00000 0.00000 2.10828 A64 2.08217 -0.00000 0.00000 0.00000 0.00000 2.08217 A65 2.09272 -0.00000 -0.00000 -0.00000 -0.00000 2.09272 A66 2.10367 0.00000 -0.00000 -0.00000 -0.00000 2.10367 A67 2.13468 -0.00000 0.00000 0.00000 0.00000 2.13468 A68 2.04482 0.00000 -0.00000 -0.00000 -0.00000 2.04482 A69 2.08939 -0.00000 0.00000 0.00000 0.00000 2.08939 A70 2.09042 0.00000 -0.00000 -0.00000 -0.00000 2.09042 A71 2.10338 0.00000 -0.00000 -0.00000 -0.00000 2.10338 A72 2.06839 -0.00000 -0.00000 0.00000 -0.00000 2.06839 A73 2.07459 0.00000 0.00000 -0.00000 0.00000 2.07459 A74 2.14020 -0.00000 -0.00000 0.00000 -0.00000 2.14020 A75 2.06263 0.00000 0.00000 -0.00000 0.00000 2.06263 A76 2.09992 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.295181D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902565 8.103154 6.706895 2 9 0 -1.698140 11.030771 3.033313 3 9 0 2.321050 9.169916 -0.074336 4 8 0 1.177343 8.315347 4.492188 5 7 0 1.079671 11.286617 4.980822 6 7 0 2.365388 11.070314 5.325891 7 7 0 2.158771 13.024913 4.211952 8 7 0 -0.480472 7.326289 6.511769 9 7 0 3.576958 4.014958 12.028669 10 6 0 2.968347 12.140021 4.844495 11 6 0 0.977440 12.448233 4.315440 12 6 0 0.046908 10.313784 5.240812 13 6 0 0.063489 9.133610 4.239442 14 6 0 -1.258092 8.319204 4.395839 15 6 0 -1.262404 7.089519 3.487063 16 6 0 -1.427848 7.895336 5.824283 17 6 0 -2.170513 7.374866 8.072262 18 6 0 -0.877184 7.027856 7.795471 19 6 0 2.820681 4.525129 11.313128 20 6 0 0.069114 6.385341 8.712503 21 6 0 -0.209292 6.270914 10.078628 22 6 0 0.686425 5.659996 10.934117 23 6 0 1.889788 5.153207 10.432597 24 6 0 2.181286 5.264714 9.070402 25 6 0 1.275645 5.875373 8.223220 26 6 0 0.192686 9.629689 2.811836 27 6 0 1.221291 9.171732 1.994936 28 6 0 1.317607 9.628084 0.693556 29 6 0 0.423882 10.533469 0.153337 30 6 0 -0.604502 11.000354 0.960157 31 6 0 -0.698087 10.542385 2.259011 32 1 0 4.029012 12.289391 4.960888 33 1 0 0.037760 12.824078 3.946393 34 1 0 0.992100 7.854248 5.328244 35 1 0 -2.085127 8.974991 4.125264 36 1 0 -2.727347 7.232223 8.981985 37 1 0 -1.127433 6.672842 10.482556 38 1 0 0.464608 5.578208 11.988077 39 1 0 3.110542 4.872062 8.683998 40 1 0 1.494792 5.956479 7.169160 41 1 0 1.937709 8.464928 2.381628 42 1 0 0.534345 10.864928 -0.868193 43 1 0 -1.329102 11.713531 0.596340 44 1 0 -0.907561 10.831508 5.209356 45 1 0 0.199084 9.920994 6.243255 46 1 0 -0.411932 6.452178 3.721632 47 1 0 -2.177893 6.517985 3.627585 48 1 0 -1.197587 7.387344 2.442090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849411 0.000000 3 F 8.626078 5.410560 0.000000 4 O 4.647107 4.215477 4.784506 0.000000 5 N 5.382562 3.402129 5.619258 3.012765 0.000000 6 N 6.201818 4.665805 5.725027 3.113898 1.348677 7 N 7.487694 4.499061 5.767113 4.818894 2.185701 8 N 2.551103 5.225472 7.390823 2.793795 4.523499 9 N 9.328389 12.568402 13.214901 9.002779 10.430035 10 C 7.364267 5.127077 5.782337 4.237918 2.077012 11 C 6.297079 3.288126 5.641168 4.141491 1.342585 12 C 3.966822 2.903845 5.893298 2.414969 1.442428 13 C 3.993450 2.856099 4.868940 1.405029 2.493534 14 C 2.844635 3.066385 5.789338 2.437343 3.822680 15 C 3.752985 3.991144 5.463768 2.909518 5.033117 16 C 1.731179 4.206368 7.104400 2.955995 4.301148 17 C 1.711879 6.243379 9.474355 4.990949 5.951680 18 C 2.538391 6.274986 8.760764 4.097608 5.467045 19 C 8.171609 11.458554 12.308453 7.974430 9.425866 20 C 3.975452 7.546947 9.488604 4.771179 6.242530 21 C 4.688220 8.631881 10.857694 6.108255 7.266797 22 C 6.059644 9.846527 11.669515 6.985008 8.200929 23 C 6.749051 10.107838 11.256801 6.767212 8.246021 24 C 6.283983 9.205640 9.944666 5.592344 7.362170 25 C 4.971889 7.896623 8.988677 4.459117 6.311348 26 C 5.204073 2.363748 3.615427 2.349602 2.869957 27 C 6.352213 3.613493 2.343365 2.640378 3.661736 28 C 7.503034 4.066538 1.344051 4.021512 4.603042 29 C 7.740853 3.611724 2.347415 4.930862 4.929696 30 C 6.833730 2.344130 3.602713 4.781159 4.368539 31 C 5.531116 1.355791 4.055043 3.669335 3.335050 32 H 8.283712 6.172515 6.164555 4.913728 3.115215 33 H 6.209106 2.657633 5.893435 4.682435 2.125889 34 H 4.138967 4.753357 5.717077 0.972583 3.451019 35 H 2.844841 2.359735 6.090077 3.348653 4.011427 36 H 2.442387 7.132666 10.547887 6.047978 6.851336 37 H 4.410499 8.649189 11.383118 6.625279 7.511811 38 H 6.753080 10.704940 12.721972 8.011759 9.059022 39 H 7.106781 9.642788 9.787914 5.758883 7.680134 40 H 4.915145 7.283439 7.967252 3.582068 5.776810 41 H 6.501313 4.497515 2.583741 2.248332 3.931154 42 H 8.764799 4.498138 2.587584 5.970553 5.889497 43 H 7.269766 2.557575 4.499266 5.745220 5.020769 44 H 3.696834 2.323765 6.411101 3.345478 2.051449 45 H 3.624877 3.890346 6.706624 2.569305 2.057692 46 H 4.223833 4.805375 5.409683 2.567285 5.213660 47 H 3.538370 4.576960 6.401363 3.903287 5.931511 48 H 4.648430 3.724871 4.678757 3.271756 5.180289 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850047 6.687980 0.000000 9 N 9.806792 12.012144 7.606828 0.000000 10 C 1.318929 1.355934 6.151924 10.862753 0.000000 11 C 2.201379 1.318640 5.760527 11.720560 2.082932 12 C 2.440272 3.587302 3.289162 9.910170 3.467998 13 C 3.198428 4.419638 2.953942 9.960779 4.224073 14 C 4.643621 5.818287 2.463277 10.008214 5.715131 15 C 5.691125 6.889035 3.133101 10.287438 6.726771 16 C 4.971672 6.463436 1.301527 8.865654 6.189012 17 C 6.463226 8.097390 2.300812 7.744389 7.715767 18 C 5.740607 7.617304 1.376348 6.843749 7.044898 19 C 8.882215 11.095547 6.465073 1.159408 9.992577 20 C 6.220208 8.288881 2.455740 5.377792 7.515542 21 C 7.228536 9.254302 3.729590 4.819511 8.481742 22 C 7.971365 10.079549 4.867787 3.501339 9.180489 23 C 7.830504 10.036560 5.070829 2.586426 9.011423 24 C 6.910880 9.155640 4.228670 3.501590 8.108490 25 C 6.047269 8.245368 2.849240 4.820646 7.316203 26 C 3.621672 4.165736 4.410022 11.310548 4.258845 27 C 4.001105 4.543240 5.167537 11.524638 4.470227 28 C 4.963507 4.962369 6.510219 12.848994 5.124945 29 C 5.550943 5.068480 7.178685 13.908860 5.573355 30 C 5.280604 4.723207 6.658418 13.740172 5.399276 31 C 4.366846 4.258939 5.336345 12.503181 4.762343 32 H 2.094521 2.144691 6.882809 10.891470 1.077437 33 H 3.224369 2.146985 6.088957 12.467946 3.140519 34 H 3.497000 5.416918 1.961616 8.143545 4.744198 35 H 5.063494 5.866861 3.314897 10.914437 6.006023 36 H 7.350777 8.954475 3.340548 7.705669 8.581738 37 H 7.624221 9.511488 4.075868 5.620152 8.857380 38 H 8.840867 10.899162 5.825712 3.483120 10.017827 39 H 7.088756 9.347408 4.861809 3.484106 8.221023 40 H 5.505170 7.690820 2.492030 5.632028 6.768428 41 H 3.954698 4.918578 4.919570 10.749641 4.542492 42 H 6.462320 5.754317 8.247161 14.916723 6.339167 43 H 6.035863 5.192074 7.413526 14.629955 6.057787 44 H 3.283718 3.899773 3.763674 10.633875 4.107066 45 H 2.618275 4.195340 2.695624 8.930974 3.814371 46 H 5.622663 7.074586 2.924660 9.531954 6.711085 47 H 6.652018 7.841444 3.442834 10.486260 7.718286 48 H 5.880083 6.795567 4.132829 11.228169 6.761250 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439158 1.547847 0.000000 14 C 4.696056 2.528904 1.560222 0.000000 15 C 5.866764 3.896899 2.549975 1.529057 0.000000 16 C 5.365714 2.892099 2.503823 1.499645 2.477762 17 C 7.054245 4.644492 4.772259 3.903892 4.682962 18 C 6.703039 4.263514 4.238444 3.656524 4.326034 19 C 10.730366 8.836027 8.881287 8.881458 9.192115 20 C 7.544394 5.242690 5.249885 4.912728 5.438201 21 C 8.531233 6.309905 6.508881 6.131034 6.725168 22 C 9.485344 7.381087 7.567875 7.321313 7.829437 23 C 9.563963 7.548668 7.585127 7.508338 7.869311 24 C 8.698383 6.686886 6.541529 6.558260 6.809008 25 C 7.652591 5.486715 5.287335 5.200094 5.508813 26 C 3.289506 2.527679 1.516853 2.516186 3.004278 27 C 4.022395 3.635818 2.525820 3.555064 3.568025 28 C 4.602933 4.770996 3.793498 4.696200 4.572140 29 C 4.614743 5.106151 4.334252 5.072556 5.081150 30 C 3.982062 4.384031 3.832056 4.406774 4.702417 31 C 3.266274 3.081950 2.546910 3.134034 3.707945 32 H 3.123128 4.454047 5.119064 6.635898 7.563724 33 H 1.077244 2.824390 3.702174 4.709047 5.898015 34 H 4.704326 2.636352 1.919525 2.479703 3.009576 35 H 4.634533 2.753614 2.157486 1.089612 2.153875 36 H 7.918892 5.584701 5.822006 4.936899 5.688636 37 H 8.707408 6.489331 6.815434 6.306798 7.009190 38 H 10.311625 8.253832 8.534819 8.253657 8.805332 39 H 9.001821 7.131179 6.870182 7.025387 7.144781 40 H 7.110151 4.980061 4.552586 4.566416 4.737483 41 H 4.530834 3.894654 2.722372 3.780400 3.654376 42 H 5.438128 6.153154 5.413603 6.115846 6.037407 43 H 4.437525 5.042204 4.676269 5.095359 5.453643 44 H 2.639340 1.086296 2.183238 2.663898 4.134572 45 H 3.272498 1.087351 2.157227 2.846408 4.213050 46 H 6.183497 4.174979 2.772045 2.157853 1.088361 47 H 6.752563 4.686185 3.498521 2.163478 1.088354 48 H 5.818314 4.236233 2.805393 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715939 6.598199 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714136 3.015062 2.496367 3.708436 1.398893 22 C 5.964671 4.392390 3.763910 2.446757 2.417182 23 C 6.305754 5.195478 4.257332 1.427018 2.791368 24 C 5.521169 4.938338 3.753446 2.446555 2.417678 25 C 4.140534 3.761286 2.479084 3.709155 1.398279 26 C 3.835225 6.192012 5.722829 10.258404 6.734904 27 C 4.828149 7.187973 6.530391 10.534595 7.363233 28 C 6.071598 8.466952 7.874991 11.877487 8.739430 29 C 6.522904 8.911624 8.507897 12.899060 9.517991 30 C 5.829130 8.135023 7.910538 12.682446 9.047153 31 C 4.500065 6.781969 6.560212 11.426554 7.714737 32 H 7.059072 8.501018 7.732358 10.104196 8.038235 33 H 5.474210 7.182839 7.017742 11.440541 8.010875 34 H 2.470605 4.214447 3.203803 7.088412 3.802999 35 H 2.117625 4.259869 4.326763 9.774130 5.691204 36 H 3.478433 1.076107 2.207416 6.598728 2.934284 37 H 4.825375 2.718523 2.721964 4.570572 2.155799 38 H 6.851484 5.050292 4.634634 2.667511 3.396655 39 H 6.157526 5.876035 4.619403 2.667716 3.397221 40 H 3.756286 4.032602 2.677011 4.580308 2.144386 41 H 4.848019 7.102749 6.268851 9.801702 6.920716 42 H 7.580100 9.971386 9.579906 13.921386 10.586448 43 H 6.474547 8.684549 8.601585 13.555198 9.809012 44 H 3.044658 4.662580 4.599639 9.535526 5.744070 45 H 2.631680 3.929761 3.455137 7.854409 4.314501 46 H 2.745165 4.782462 4.140535 8.473141 5.014446 47 H 2.699100 4.526528 4.395803 9.382153 5.560847 48 H 3.427872 5.713631 5.374996 10.150571 6.475077 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015561 9.053933 8.999725 7.885251 6.674635 27 C 8.706744 9.619113 9.369608 8.139325 7.047017 28 C 10.083729 11.000601 10.733165 9.484540 8.413111 29 C 10.820430 11.834057 11.694413 10.505347 9.356621 30 C 10.279607 11.387090 11.407793 10.316699 9.085838 31 C 8.923609 10.050476 10.126591 9.085134 7.826136 32 H 8.965297 9.528968 9.243430 8.345555 7.704768 33 H 8.978268 10.028615 10.214847 9.380520 8.252763 34 H 5.149411 6.027768 5.844303 4.703573 3.518128 35 H 6.802451 8.064191 8.377854 7.511513 6.139679 36 H 2.909870 4.235158 5.267307 5.289006 4.294265 37 H 1.080595 2.125993 3.378670 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399719 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286563 9.087268 8.705625 7.418922 6.424042 42 H 11.894993 12.899960 12.734553 11.526079 10.397065 43 H 10.990443 12.148139 12.253614 11.212484 9.951788 44 H 6.707936 7.877704 8.206736 7.445660 6.197825 45 H 5.310362 6.355926 6.568170 5.796795 4.631014 46 H 6.362808 7.338521 7.212648 6.061699 4.841995 47 H 6.749251 7.894674 8.044677 7.085011 5.784438 48 H 7.780737 8.868358 8.852766 7.736722 6.467178 26 27 28 29 30 26 C 0.000000 27 C 1.391072 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390003 2.373276 2.711019 2.385951 1.380404 32 H 5.139050 5.138090 5.713527 6.260414 6.255951 33 H 3.393426 4.306804 4.736384 4.447838 3.557538 34 H 3.181755 3.591551 4.973207 5.854978 5.614919 35 H 2.709642 3.938199 4.876654 4.949767 4.038843 36 H 7.234996 8.256652 9.528896 9.938486 9.113452 37 H 8.326199 9.154270 10.513620 11.135699 10.472674 38 H 10.034533 10.646543 12.028937 12.830330 12.335222 39 H 8.101307 8.173125 9.470033 10.584982 10.536377 40 H 5.845873 6.097971 7.446175 8.444967 8.270395 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898795 4.197543 5.176104 5.236879 4.263337 45 H 3.443767 4.433341 5.668867 6.124766 5.451779 46 H 3.360040 3.611769 4.716666 5.485276 5.324353 47 H 3.995972 4.611113 5.522659 5.913014 5.448152 48 H 2.664148 3.038908 3.795325 4.214932 3.949901 31 32 33 34 35 31 C 0.000000 32 H 5.718185 0.000000 33 H 2.931697 4.152732 0.000000 34 H 4.416221 5.387790 5.245902 0.000000 35 H 2.804194 7.004728 4.399331 3.488919 0.000000 36 H 7.763597 9.348398 8.016972 5.250811 5.199752 37 H 9.098593 9.413998 9.050790 5.696935 6.828779 38 H 10.984063 10.350186 10.832983 7.057761 8.936617 39 H 9.377562 8.349964 9.753022 4.964102 8.038100 40 H 7.067448 7.169694 7.724836 2.691319 5.585028 41 H 3.358316 5.064844 5.006045 3.154308 4.414028 42 H 3.376734 6.944061 5.221600 6.904315 5.947110 43 H 2.129375 6.934716 3.784770 6.532455 4.530395 44 H 2.971869 5.153340 2.541464 3.533684 2.451239 45 H 4.131010 4.682106 3.705333 2.395320 3.255523 46 H 4.353268 7.438468 6.391702 2.553098 3.054028 47 H 4.500957 8.579772 6.691604 3.837537 2.508618 48 H 3.199579 7.595509 5.774694 3.652755 2.478190 36 37 38 39 40 36 H 0.000000 37 H 2.263702 0.000000 38 H 4.686249 2.449370 0.000000 39 H 6.303975 4.943485 4.291451 0.000000 40 H 4.768681 4.285771 4.942301 2.466037 0.000000 41 H 8.176003 8.844869 10.138395 7.348748 5.423003 42 H 10.993689 12.213705 13.901006 11.567004 9.466487 43 H 9.610216 11.098940 13.062591 11.485919 9.182592 44 H 5.522608 6.719337 8.685107 7.983313 5.777374 45 H 4.826399 5.502891 7.206475 6.318664 4.272416 46 H 5.800080 6.802259 8.358604 6.287262 3.970739 47 H 5.429699 6.936719 8.818380 7.499594 5.132899 48 H 6.718218 8.072455 9.857066 7.990497 5.625076 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657500 6.246344 4.715461 0.000000 45 H 4.478293 7.181650 6.118512 1.767101 0.000000 46 H 3.371586 6.436948 6.187931 4.651613 4.331814 47 H 4.720294 6.816463 6.074750 4.766783 4.906344 48 H 3.315860 5.104033 4.705314 4.427656 4.776916 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389119 0.0704132 0.0657429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6403596851 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6005078505 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= -0.000005 0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. 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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1665. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2237 256. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1665. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3007 1519. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 A.U. after 3 cycles NFock= 3 Conv=0.50D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000073 0.000005676 0.000002188 2 9 0.000002869 0.000004275 0.000002015 3 9 -0.000002728 -0.000002389 -0.000001249 4 8 -0.000001077 -0.000001359 -0.000000657 5 7 0.000004751 -0.000001271 0.000000076 6 7 0.000004637 -0.000003704 -0.000000933 7 7 0.000007382 -0.000003077 -0.000000243 8 7 -0.000001470 0.000001262 0.000000355 9 7 -0.000003607 -0.000007443 -0.000003281 10 6 0.000006187 -0.000004720 -0.000001037 11 6 0.000006330 -0.000000826 0.000000470 12 6 0.000003068 0.000000544 0.000000607 13 6 0.000000309 0.000000774 0.000000383 14 6 -0.000001169 0.000003133 0.000001051 15 6 -0.000004014 0.000003401 0.000000816 16 6 -0.000000825 0.000003129 0.000001126 17 6 -0.000000278 0.000003993 0.000001507 18 6 -0.000001057 0.000001711 0.000000448 19 6 -0.000003318 -0.000005799 -0.000002765 20 6 -0.000001630 -0.000000253 -0.000000304 21 6 -0.000000869 -0.000000027 -0.000000103 22 6 -0.000001304 -0.000001916 -0.000000912 23 6 -0.000002628 -0.000004000 -0.000001826 24 6 -0.000003448 -0.000004206 -0.000001964 25 6 -0.000002890 -0.000002383 -0.000001261 26 6 0.000000172 0.000000830 0.000000382 27 6 -0.000001205 -0.000000862 -0.000000532 28 6 -0.000001364 -0.000000711 -0.000000421 29 6 -0.000000043 0.000001019 0.000000395 30 6 0.000001403 0.000002736 0.000001170 31 6 0.000001404 0.000002661 0.000001187 32 1 0.000006553 -0.000006655 -0.000001764 33 1 0.000006802 0.000000886 0.000001192 34 1 -0.000001328 -0.000001155 -0.000000619 35 1 -0.000000132 0.000004746 0.000001797 36 1 0.000000113 0.000004807 0.000001871 37 1 0.000000149 0.000001558 0.000000615 38 1 -0.000000799 -0.000001700 -0.000000764 39 1 -0.000004435 -0.000005815 -0.000002788 40 1 -0.000003507 -0.000002516 -0.000001397 41 1 -0.000002285 -0.000002241 -0.000001137 42 1 -0.000000176 0.000001063 0.000000400 43 1 0.000002411 0.000004150 0.000001905 44 1 0.000004035 0.000002323 0.000001381 45 1 0.000003129 0.000000092 0.000000428 46 1 -0.000005022 0.000001753 0.000000069 47 1 -0.000004972 0.000005020 0.000001308 48 1 -0.000004201 0.000003487 0.000000816 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007443 RMS 0.000002782 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 0.000000025 Search for a local minimum. Step number 128 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 128 DE= -7.23D-11 DEPred=-2.30D-11 R= 3.15D+00 Trust test= 3.15D+00 RLast= 9.04D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 ITU= 0 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-1.63083826D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18302827D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002278 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 0.00000 0.00000 0.00000 0.00000 3.27146 R2 3.23498 -0.00000 0.00000 0.00000 0.00000 3.23498 R3 2.56207 0.00000 0.00000 0.00000 0.00000 2.56207 R4 2.53989 -0.00000 0.00000 0.00000 0.00000 2.53989 R5 2.65512 -0.00000 0.00000 -0.00000 -0.00000 2.65512 R6 1.83791 -0.00000 0.00000 -0.00000 -0.00000 1.83791 R7 2.54863 0.00000 0.00000 0.00000 0.00000 2.54863 R8 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R9 2.72579 0.00000 0.00000 0.00000 0.00000 2.72579 R10 2.49241 -0.00000 0.00000 -0.00000 -0.00000 2.49241 R11 2.56234 0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49187 0.00000 0.00000 0.00000 0.00000 2.49187 R13 2.45953 -0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19096 0.00000 0.00000 -0.00000 -0.00000 2.19096 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03570 0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92501 -0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05480 0.00000 0.00000 0.00000 0.00000 2.05480 R21 2.94839 0.00000 0.00000 0.00000 0.00000 2.94839 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05907 0.00000 0.00000 0.00000 0.00000 2.05907 R26 2.05670 0.00000 0.00000 -0.00000 -0.00000 2.05670 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58397 0.00000 0.00000 0.00000 0.00000 2.58397 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69667 -0.00000 0.00000 -0.00000 -0.00000 2.69667 R33 2.64352 0.00000 0.00000 -0.00000 -0.00000 2.64352 R34 2.64236 -0.00000 0.00000 0.00000 0.00000 2.64236 R35 2.60987 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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 0.000023 0.000004 NO Predicted change in Energy=-1.214088D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902563 8.103151 6.706890 2 9 0 -1.698130 11.030771 3.033325 3 9 0 2.321057 9.169930 -0.074336 4 8 0 1.177346 8.315331 4.492182 5 7 0 1.079669 11.286614 4.980816 6 7 0 2.365398 11.070308 5.325838 7 7 0 2.158736 13.024933 4.211955 8 7 0 -0.480472 7.326282 6.511767 9 7 0 3.576949 4.014962 12.028680 10 6 0 2.968336 12.140029 4.844449 11 6 0 0.977411 12.448246 4.315467 12 6 0 0.046918 10.313770 5.240816 13 6 0 0.063495 9.133600 4.239441 14 6 0 -1.258088 8.319197 4.395835 15 6 0 -1.262401 7.089512 3.487059 16 6 0 -1.427846 7.895328 5.824279 17 6 0 -2.170513 7.374865 8.072259 18 6 0 -0.877185 7.027853 7.795469 19 6 0 2.820674 4.525132 11.313137 20 6 0 0.069111 6.385339 8.712504 21 6 0 -0.209287 6.270934 10.078632 22 6 0 0.686429 5.660018 10.934124 23 6 0 1.889783 5.153208 10.432603 24 6 0 2.181273 5.264692 9.070405 25 6 0 1.275634 5.875351 8.223220 26 6 0 0.192693 9.629687 2.811838 27 6 0 1.221298 9.171733 1.994935 28 6 0 1.317615 9.628094 0.693558 29 6 0 0.423892 10.533484 0.153345 30 6 0 -0.604492 11.000367 0.960168 31 6 0 -0.698078 10.542389 2.259020 32 1 0 4.029005 12.289401 4.960811 33 1 0 0.037718 12.824096 3.946459 34 1 0 0.992104 7.854233 5.328239 35 1 0 -2.085122 8.974985 4.125260 36 1 0 -2.727348 7.232224 8.981982 37 1 0 -1.127421 6.672880 10.482560 38 1 0 0.464617 5.578247 11.988087 39 1 0 3.110522 4.872025 8.684000 40 1 0 1.494775 5.956439 7.169157 41 1 0 1.937714 8.464926 2.381622 42 1 0 0.534356 10.864951 -0.868182 43 1 0 -1.329090 11.713547 0.596356 44 1 0 -0.907556 10.831487 5.209373 45 1 0 0.199109 9.920977 6.243256 46 1 0 -0.411934 6.452166 3.721633 47 1 0 -2.177893 6.517984 3.627574 48 1 0 -1.197575 7.387338 2.442086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849402 0.000000 3 F 8.626080 5.410560 0.000000 4 O 4.647108 4.215477 4.784507 0.000000 5 N 5.382559 3.402109 5.619249 3.012777 0.000000 6 N 6.201834 4.665774 5.724971 3.113896 1.348677 7 N 7.487683 4.499030 5.767122 4.818921 2.185701 8 N 2.551103 5.225466 7.390829 2.793797 4.523503 9 N 9.328388 12.568391 13.214914 9.002781 10.430039 10 C 7.364274 5.127040 5.782293 4.237930 2.077012 11 C 6.297059 3.288106 5.641198 4.141520 1.342585 12 C 3.966818 2.903843 5.893295 2.414970 1.442428 13 C 3.993449 2.856098 4.868940 1.405029 2.493535 14 C 2.844635 3.066383 5.789340 2.437343 3.822679 15 C 3.752986 3.991147 5.463776 2.909514 5.033117 16 C 1.731180 4.206362 7.104404 2.955996 4.301149 17 C 1.711879 6.243369 9.474359 4.990951 5.951679 18 C 2.538391 6.274976 8.760770 4.097609 5.467046 19 C 8.171608 11.458544 12.308466 7.974432 9.425871 20 C 3.975452 7.546937 9.488613 4.771181 6.242533 21 C 4.688219 8.631863 10.857697 6.108252 7.266786 22 C 6.059643 9.846509 11.669520 6.985006 8.200921 23 C 6.749050 10.107828 11.256812 6.767214 8.246026 24 C 6.283983 9.205638 9.944683 5.592351 7.362188 25 C 4.971889 7.896622 8.988693 4.459126 6.311367 26 C 5.204071 2.363748 3.615427 2.349602 2.869947 27 C 6.352214 3.613494 2.343365 2.640379 3.661730 28 C 7.503034 4.066538 1.344051 4.021513 4.603030 29 C 7.740851 3.611725 2.347415 4.930863 4.929678 30 C 6.833725 2.344130 3.602712 4.781159 4.368517 31 C 5.531111 1.355791 4.055043 3.669335 3.335031 32 H 8.283726 6.172473 6.164487 4.913736 3.115215 33 H 6.209070 2.657630 5.893502 4.682470 2.125890 34 H 4.138970 4.753355 5.717079 0.972583 3.451031 35 H 2.844841 2.359733 6.090076 3.348653 4.011422 36 H 2.442388 7.132655 10.547891 6.047980 6.851335 37 H 4.410498 8.649163 11.383115 6.625271 7.511789 38 H 6.753080 10.704917 12.721974 8.011754 9.059006 39 H 7.106781 9.642791 9.787937 5.758894 7.680162 40 H 4.915145 7.283447 7.967275 3.582084 5.776843 41 H 6.501316 4.497515 2.583741 2.248333 3.931154 42 H 8.764797 4.498138 2.587584 5.970553 5.889478 43 H 7.269759 2.557575 4.499266 5.745220 5.020745 44 H 3.696813 2.323770 6.411107 3.345477 2.051448 45 H 3.624889 3.890349 6.706617 2.569300 2.057694 46 H 4.223831 4.805381 5.409701 2.567283 5.213665 47 H 3.538374 4.576959 6.401368 3.903286 5.931510 48 H 4.648433 3.724879 4.678759 3.271746 5.180284 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850066 6.687988 0.000000 9 N 9.806826 12.012165 7.606828 0.000000 10 C 1.318929 1.355934 6.151942 10.862794 0.000000 11 C 2.201380 1.318640 5.760527 11.720560 2.082932 12 C 2.440272 3.587302 3.289155 9.910156 3.467998 13 C 3.198415 4.419645 2.953941 9.960776 4.224068 14 C 4.643616 5.818286 2.463277 10.008214 5.715127 15 C 5.691113 6.889040 3.133102 10.287442 6.726765 16 C 4.971684 6.463436 1.301527 8.865653 6.189020 17 C 6.463251 8.097384 2.300812 7.744388 7.715784 18 C 5.740633 7.617307 1.376347 6.843748 7.044920 19 C 8.882250 11.095566 6.465072 1.159408 9.992617 20 C 6.220239 8.288889 2.455740 5.377791 7.515571 21 C 7.228558 9.254293 3.729588 4.819511 8.481759 22 C 7.971389 10.079545 4.867786 3.501338 9.180511 23 C 7.830538 10.036576 5.070829 2.586425 9.011460 24 C 6.910923 9.155675 4.228672 3.501590 8.108540 25 C 6.047312 8.245401 2.849241 4.820646 7.316251 26 C 3.621634 4.165735 4.410023 11.310548 4.258817 27 C 4.001059 4.543250 5.167541 11.524644 4.470197 28 C 4.963451 4.962370 6.510223 12.849001 5.124900 29 C 5.550884 5.068463 7.178687 13.908864 5.573297 30 C 5.280551 4.723178 6.658418 13.740170 5.399219 31 C 4.366803 4.258916 5.336343 12.503177 4.762300 32 H 2.094521 2.144691 6.882834 10.891532 1.077437 33 H 3.224369 2.146985 6.088948 12.467930 3.140519 34 H 3.497011 5.416942 1.961619 8.143546 4.744217 35 H 5.063486 5.866850 3.314897 10.914437 6.006012 36 H 7.350805 8.954466 3.340548 7.705667 8.581757 37 H 7.624233 9.511461 4.075865 5.620152 8.857383 38 H 8.840886 10.899147 5.825710 3.483119 10.017842 39 H 7.088806 9.347459 4.861811 3.484106 8.221086 40 H 5.505221 7.690871 2.492033 5.632028 6.768488 41 H 3.954661 4.918601 4.919576 10.749651 4.542476 42 H 6.462258 5.754296 8.247163 14.916728 6.339104 43 H 6.035810 5.192034 7.413524 14.629951 6.057727 44 H 3.283722 3.899769 3.763654 10.633849 4.107066 45 H 2.618287 4.195339 2.695621 8.930955 3.814377 46 H 5.622658 7.074604 2.924658 9.531956 6.711090 47 H 6.652012 7.841444 3.442841 10.486273 7.718281 48 H 5.880058 6.795568 4.132828 11.228170 6.761231 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439171 1.547847 0.000000 14 C 4.696058 2.528904 1.560222 0.000000 15 C 5.866774 3.896899 2.549975 1.529057 0.000000 16 C 5.365709 2.892096 2.503823 1.499645 2.477763 17 C 7.054226 4.644484 4.772257 3.903892 4.682964 18 C 6.703029 4.263504 4.238442 3.656524 4.326036 19 C 10.730366 8.836014 8.881284 8.881458 9.192119 20 C 7.544388 5.242679 5.249882 4.912728 5.438204 21 C 8.531208 6.309883 6.508873 6.131032 6.725173 22 C 9.485322 7.381066 7.567867 7.321312 7.829443 23 C 9.563961 7.548656 7.585124 7.508338 7.869315 24 C 8.698400 6.686883 6.541532 6.558262 6.809009 25 C 7.652608 5.486715 5.287340 5.200096 5.508813 26 C 3.289522 2.527678 1.516853 2.516187 3.004282 27 C 4.022423 3.635817 2.525820 3.555066 3.568030 28 C 4.602957 4.770993 3.793498 4.696202 4.572147 29 C 4.614753 5.106148 4.334252 5.072558 5.081159 30 C 3.982059 4.384027 3.832056 4.406775 4.702425 31 C 3.266271 3.081947 2.546909 3.134035 3.707951 32 H 3.123128 4.454047 5.119055 6.635893 7.563714 33 H 1.077244 2.824390 3.702197 4.709052 5.898034 34 H 4.704347 2.636350 1.919525 2.479704 3.009573 35 H 4.634525 2.753617 2.157487 1.089612 2.153875 36 H 7.918869 5.584693 5.822004 4.936900 5.688639 37 H 8.707365 6.489301 6.815421 6.306794 7.009196 38 H 10.311593 8.253806 8.534808 8.253654 8.805339 39 H 9.001854 7.131183 6.870189 7.025390 7.144781 40 H 7.110188 4.980072 4.552598 4.566420 4.737481 41 H 4.530869 3.894654 2.722372 3.780402 3.654380 42 H 5.438137 6.153150 5.413603 6.115848 6.037417 43 H 4.437512 5.042200 4.676268 5.095360 5.453651 44 H 2.639333 1.086296 2.183238 2.663891 4.134568 45 H 3.272493 1.087352 2.157227 2.846416 4.213054 46 H 6.183517 4.174979 2.772047 2.157853 1.088361 47 H 6.752566 4.686185 3.498522 2.163478 1.088354 48 H 5.818325 4.236232 2.805390 2.165446 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715939 6.598198 5.684343 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714134 3.015063 2.496367 3.708435 1.398893 22 C 5.964670 4.392390 3.763910 2.446757 2.417182 23 C 6.305754 5.195477 4.257332 1.427017 2.791367 24 C 5.521170 4.938336 3.753446 2.446555 2.417678 25 C 4.140535 3.761284 2.479084 3.709155 1.398279 26 C 3.835225 6.192010 5.722828 10.258404 6.734903 27 C 4.828152 7.187975 6.530394 10.534600 7.363237 28 C 6.071600 8.466954 7.874994 11.877494 8.739434 29 C 6.522905 8.911622 8.507897 12.899063 9.517992 30 C 5.829129 8.135018 7.910535 12.682444 9.047150 31 C 4.500063 6.781963 6.560207 11.426550 7.714733 32 H 7.059085 8.501047 7.732391 10.104256 8.038278 33 H 5.474197 7.182801 7.017717 11.440524 8.010853 34 H 2.470608 4.214450 3.203805 7.088413 3.803001 35 H 2.117625 4.259868 4.326762 9.774129 5.691203 36 H 3.478433 1.076107 2.207416 6.598726 2.934283 37 H 4.825372 2.718524 2.721963 4.570572 2.155799 38 H 6.851482 5.050293 4.634634 2.667511 3.396655 39 H 6.157528 5.876033 4.619403 2.667716 3.397220 40 H 3.756289 4.032600 2.677011 4.580308 2.144386 41 H 4.848023 7.102754 6.268857 9.801712 6.920724 42 H 7.580101 9.971384 9.579907 13.921390 10.586450 43 H 6.474545 8.684543 8.601580 13.555193 9.809007 44 H 3.044641 4.662554 4.599614 9.535499 5.744044 45 H 2.631687 3.929764 3.455133 7.854390 4.314490 46 H 2.745162 4.782460 4.140533 8.473143 5.014446 47 H 2.699104 4.526536 4.395811 9.382165 5.560857 48 H 3.427873 5.713634 5.374997 10.150572 6.475078 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015554 9.053926 8.999724 7.885257 6.674642 27 C 8.706743 9.619113 9.369614 8.139336 7.047029 28 C 10.083728 11.000601 10.733172 9.484553 8.413123 29 C 10.820424 11.834053 11.694416 10.505357 9.356631 30 C 10.279596 11.387080 11.407791 10.316704 9.085845 31 C 8.923597 10.050465 10.126587 9.085137 7.826140 32 H 8.965331 9.529009 9.243486 8.345622 7.704830 33 H 8.978223 10.028574 10.214829 9.380524 8.252767 34 H 5.149409 6.027767 5.844305 4.703579 3.518135 35 H 6.802447 8.064188 8.377853 7.511515 6.139681 36 H 2.909871 4.235158 5.267305 5.289003 4.294262 37 H 1.080596 2.125994 3.378671 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399719 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286566 9.087272 8.705634 7.418937 6.424057 42 H 11.894988 12.899957 12.734557 11.526090 10.397076 43 H 10.990430 12.148127 12.253609 11.212488 9.951792 44 H 6.707899 7.877668 8.206710 7.445645 6.197812 45 H 5.310340 6.355903 6.568153 5.796787 4.631010 46 H 6.362810 7.338524 7.212650 6.061698 4.841992 47 H 6.749266 7.894689 8.044689 7.085018 5.784443 48 H 7.780740 8.868361 8.852767 7.736721 6.467177 26 27 28 29 30 26 C 0.000000 27 C 1.391072 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390003 2.373277 2.711019 2.385951 1.380404 32 H 5.139013 5.138044 5.713461 6.260337 6.255881 33 H 3.393469 4.306863 4.736447 4.447893 3.557577 34 H 3.181755 3.591553 4.973209 5.854979 5.614919 35 H 2.709640 3.938198 4.876653 4.949765 4.038841 36 H 7.234994 8.256653 9.528897 9.938484 9.113447 37 H 8.326186 9.154263 10.513612 11.135687 10.472657 38 H 10.034523 10.646539 12.028934 12.830322 12.335208 39 H 8.101318 8.173142 9.470051 10.584998 10.536388 40 H 5.845887 6.097990 7.446195 8.444984 8.270409 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140641 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898800 4.197548 5.176111 5.236886 4.263345 45 H 3.443765 4.433336 5.668860 6.124762 5.451777 46 H 3.360050 3.611783 4.716682 5.485293 5.324368 47 H 3.995973 4.611116 5.522664 5.913019 5.448156 48 H 2.664149 3.038907 3.795329 4.214941 3.949912 31 32 33 34 35 31 C 0.000000 32 H 5.718133 0.000000 33 H 2.931729 4.152732 0.000000 34 H 4.416221 5.387809 5.245923 0.000000 35 H 2.804193 7.004716 4.399326 3.488920 0.000000 36 H 7.763591 9.348431 8.016926 5.250815 5.199752 37 H 9.098574 9.414018 9.050724 5.696930 6.828773 38 H 10.984048 10.350220 10.832928 7.057757 8.936613 39 H 9.377571 8.350043 9.753043 4.964110 8.038103 40 H 7.067460 7.169764 7.724863 2.691334 5.585033 41 H 3.358316 5.064813 5.006103 3.154310 4.414028 42 H 3.376734 6.943975 5.221654 6.904317 5.947108 43 H 2.129375 6.934642 3.784795 6.532455 4.530394 44 H 2.971875 5.153341 2.541453 3.533677 2.451237 45 H 4.131009 4.682115 3.705323 2.395314 3.255536 46 H 4.353279 7.438469 6.391731 2.553095 3.054028 47 H 4.500959 8.579765 6.691612 3.837539 2.508616 48 H 3.199587 7.595482 5.774723 3.652747 2.478192 36 37 38 39 40 36 H 0.000000 37 H 2.263707 0.000000 38 H 4.686251 2.449371 0.000000 39 H 6.303971 4.943486 4.291451 0.000000 40 H 4.768677 4.285771 4.942301 2.466037 0.000000 41 H 8.176008 8.844867 10.138397 7.348767 5.423024 42 H 10.993687 12.213693 13.900998 11.567021 9.466505 43 H 9.610208 11.098920 13.062573 11.485929 9.182604 44 H 5.522582 6.719289 8.685065 7.983305 5.777373 45 H 4.826403 5.502864 7.206447 6.318661 4.272424 46 H 5.800078 6.802262 8.358609 6.287260 3.970732 47 H 5.429707 6.936737 8.818398 7.499597 5.132898 48 H 6.718222 8.072459 9.857070 7.990494 5.625071 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517424 0.000000 44 H 4.657504 6.246351 4.715469 0.000000 45 H 4.478286 7.181645 6.118511 1.767102 0.000000 46 H 3.371598 6.436966 6.187945 4.651608 4.331813 47 H 4.720297 6.816469 6.074754 4.766776 4.906352 48 H 3.315854 5.104043 4.705327 4.427657 4.776918 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389125 0.0704131 0.0657429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6408800305 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6010281813 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= 0.000024 0.000000 -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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2024. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 1709 1591. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2024. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2750 394. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000138 0.000005627 0.000002220 2 9 0.000002916 0.000004232 0.000001987 3 9 -0.000002725 -0.000002398 -0.000001243 4 8 -0.000001005 -0.000001345 -0.000000652 5 7 0.000004593 -0.000001276 0.000000189 6 7 0.000004442 -0.000003697 -0.000000832 7 7 0.000007490 -0.000003064 -0.000000304 8 7 -0.000001383 0.000001260 0.000000225 9 7 -0.000003571 -0.000007475 -0.000003256 10 6 0.000006172 -0.000004518 -0.000001087 11 6 0.000006449 -0.000001104 0.000000402 12 6 0.000003266 0.000000717 0.000000649 13 6 0.000000060 0.000000799 0.000000288 14 6 -0.000001061 0.000003184 0.000001026 15 6 -0.000004023 0.000003327 0.000000755 16 6 -0.000000948 0.000003226 0.000001084 17 6 -0.000000251 0.000004020 0.000001522 18 6 -0.000001146 0.000001682 0.000000600 19 6 -0.000003306 -0.000005792 -0.000002756 20 6 -0.000001624 -0.000000253 -0.000000313 21 6 -0.000000869 -0.000000039 -0.000000109 22 6 -0.000001402 -0.000001908 -0.000000876 23 6 -0.000002595 -0.000004024 -0.000001810 24 6 -0.000003389 -0.000004203 -0.000002001 25 6 -0.000002955 -0.000002325 -0.000001270 26 6 0.000000162 0.000000842 0.000000311 27 6 -0.000001347 -0.000000810 -0.000000402 28 6 -0.000001282 -0.000000726 -0.000000549 29 6 -0.000000090 0.000001028 0.000000439 30 6 0.000001291 0.000002749 0.000001310 31 6 0.000001488 0.000002586 0.000001152 32 1 0.000006541 -0.000006693 -0.000001733 33 1 0.000006823 0.000000919 0.000001160 34 1 -0.000001325 -0.000001213 -0.000000581 35 1 -0.000000073 0.000004711 0.000001819 36 1 0.000000111 0.000004814 0.000001848 37 1 0.000000149 0.000001521 0.000000598 38 1 -0.000000799 -0.000001720 -0.000000783 39 1 -0.000004427 -0.000005803 -0.000002781 40 1 -0.000003499 -0.000002495 -0.000001423 41 1 -0.000002261 -0.000002265 -0.000001135 42 1 -0.000000163 0.000001065 0.000000364 43 1 0.000002433 0.000004144 0.000001877 44 1 0.000004117 0.000002340 0.000001430 45 1 0.000003088 0.000000053 0.000000398 46 1 -0.000005023 0.000001765 0.000000057 47 1 -0.000004974 0.000005037 0.000001336 48 1 -0.000004214 0.000003501 0.000000846 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007490 RMS 0.000002782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000162 RMS 0.000000045 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= 4.32D-11 DEPred=-1.21D-11 R=-3.56D+00 Trust test=-3.56D+00 RLast= 9.77D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= 0 0 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-3.90213757D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18302832D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002961 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 -0.00000 0.00000 -0.00000 -0.00000 3.27146 R2 3.23498 0.00000 0.00000 -0.00000 -0.00000 3.23498 R3 2.56207 -0.00000 0.00000 -0.00000 -0.00000 2.56207 R4 2.53989 -0.00000 0.00000 -0.00000 -0.00000 2.53989 R5 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R6 1.83791 0.00000 0.00000 0.00000 0.00000 1.83792 R7 2.54863 -0.00000 0.00000 -0.00000 -0.00000 2.54863 R8 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R9 2.72579 -0.00000 0.00000 -0.00000 -0.00000 2.72579 R10 2.49241 0.00000 0.00000 0.00000 0.00000 2.49241 R11 2.56234 -0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49187 0.00000 0.00000 0.00000 0.00000 2.49187 R13 2.45953 -0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19096 0.00000 0.00000 0.00000 0.00000 2.19096 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05480 -0.00000 0.00000 -0.00000 -0.00000 2.05480 R21 2.94839 -0.00000 0.00000 -0.00000 -0.00000 2.94839 R22 2.86644 -0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 -0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05907 -0.00000 0.00000 -0.00000 -0.00000 2.05907 R26 2.05670 -0.00000 0.00000 0.00000 0.00000 2.05670 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58397 -0.00000 0.00000 -0.00000 -0.00000 2.58397 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 -0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69667 -0.00000 0.00000 -0.00000 -0.00000 2.69667 R33 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R34 2.64236 -0.00000 0.00000 -0.00000 -0.00000 2.64236 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64087 -0.00000 0.00000 -0.00000 -0.00000 2.64087 R40 2.61221 0.00000 0.00000 0.00000 0.00000 2.61221 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62874 -0.00000 0.00000 -0.00000 -0.00000 2.62874 R44 2.62672 -0.00000 0.00000 -0.00000 -0.00000 2.62672 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85433 0.00000 0.00000 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-0.00000 3.13376 D102 -0.00917 -0.00000 0.00000 -0.00000 -0.00000 -0.00917 D103 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D104 3.13875 0.00000 0.00000 0.00000 0.00000 3.13876 D105 0.02865 0.00000 0.00000 0.00000 0.00000 0.02865 D106 -3.13394 0.00000 0.00000 0.00000 0.00000 -3.13394 D107 -3.11940 -0.00000 0.00000 0.00000 0.00000 -3.11940 D108 0.00120 -0.00000 0.00000 -0.00000 -0.00000 0.00120 D109 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D110 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D111 0.00109 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D112 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D113 -3.13827 -0.00000 0.00000 -0.00000 -0.00000 -3.13827 D114 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D115 0.00435 -0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14157 0.00000 0.00000 -0.00000 -0.00000 -3.14157 D117 -0.00453 0.00000 0.00000 -0.00000 -0.00000 -0.00453 D118 3.13423 0.00000 0.00000 -0.00000 -0.00000 3.13423 D119 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D120 -0.00298 0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12265 0.00000 0.00000 -0.00000 -0.00000 3.12265 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13695 -0.00000 0.00000 0.00000 0.00000 -3.13695 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.909216D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902567 8.103152 6.706897 2 9 0 -1.698140 11.030773 3.033312 3 9 0 2.321048 9.169908 -0.074335 4 8 0 1.177342 8.315350 4.492191 5 7 0 1.079673 11.286620 4.980820 6 7 0 2.365389 11.070317 5.325895 7 7 0 2.158779 13.024910 4.211945 8 7 0 -0.480472 7.326295 6.511772 9 7 0 3.576960 4.014956 12.028666 10 6 0 2.968351 12.140020 4.844495 11 6 0 0.977447 12.448232 4.315432 12 6 0 0.046908 10.313790 5.240812 13 6 0 0.063488 9.133614 4.239444 14 6 0 -1.258093 8.319209 4.395842 15 6 0 -1.262407 7.089523 3.487067 16 6 0 -1.427848 7.895340 5.824286 17 6 0 -2.170515 7.374862 8.072263 18 6 0 -0.877185 7.027857 7.795473 19 6 0 2.820683 4.525128 11.313126 20 6 0 0.069113 6.385341 8.712504 21 6 0 -0.209298 6.270900 10.078627 22 6 0 0.686420 5.659981 10.934115 23 6 0 1.889789 5.153206 10.432596 24 6 0 2.181292 5.264726 9.070404 25 6 0 1.275651 5.875386 8.223222 26 6 0 0.192685 9.629690 2.811837 27 6 0 1.221290 9.171730 1.994937 28 6 0 1.317606 9.628079 0.693556 29 6 0 0.423880 10.533462 0.153335 30 6 0 -0.604504 11.000350 0.960155 31 6 0 -0.698088 10.542385 2.259010 32 1 0 4.029016 12.289388 4.960891 33 1 0 0.037769 12.824078 3.946381 34 1 0 0.992098 7.854253 5.328248 35 1 0 -2.085128 8.974995 4.125267 36 1 0 -2.727351 7.232215 8.981984 37 1 0 -1.127444 6.672817 10.482554 38 1 0 0.464598 5.578182 11.988073 39 1 0 3.110553 4.872086 8.684000 40 1 0 1.494802 5.956502 7.169164 41 1 0 1.937707 8.464927 2.381631 42 1 0 0.534343 10.864919 -0.868195 43 1 0 -1.329103 11.713526 0.596336 44 1 0 -0.907560 10.831516 5.209353 45 1 0 0.199082 9.921002 6.243255 46 1 0 -0.411934 6.452182 3.721635 47 1 0 -2.177895 6.517990 3.627590 48 1 0 -1.197591 7.387348 2.442093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849416 0.000000 3 F 8.626078 5.410560 0.000000 4 O 4.647107 4.215477 4.784505 0.000000 5 N 5.382569 3.402131 5.619259 3.012764 0.000000 6 N 6.201822 4.665809 5.725032 3.113898 1.348677 7 N 7.487704 4.499065 5.767110 4.818891 2.185701 8 N 2.551103 5.225473 7.390821 2.793794 4.523499 9 N 9.328389 12.568403 13.214896 9.002778 10.430037 10 C 7.364273 5.127081 5.782340 4.237916 2.077012 11 C 6.297090 3.288129 5.641163 4.141487 1.342585 12 C 3.966829 2.903845 5.893298 2.414969 1.442428 13 C 3.993452 2.856099 4.868940 1.405029 2.493534 14 C 2.844635 3.066384 5.789337 2.437343 3.822680 15 C 3.752982 3.991141 5.463765 2.909519 5.033117 16 C 1.731180 4.206368 7.104398 2.955994 4.301149 17 C 1.711879 6.243384 9.474354 4.990950 5.951688 18 C 2.538391 6.274989 8.760762 4.097607 5.467049 19 C 8.171609 11.458556 12.308448 7.974429 9.425869 20 C 3.975452 7.546950 9.488602 4.771179 6.242535 21 C 4.688220 8.631889 10.857695 6.108258 7.266811 22 C 6.059644 9.846534 11.669514 6.985011 8.200941 23 C 6.749052 10.107841 11.256797 6.767211 8.246025 24 C 6.283984 9.205638 9.944658 5.592339 7.362165 25 C 4.971889 7.896620 8.988669 4.459112 6.311342 26 C 5.204075 2.363748 3.615427 2.349601 2.869957 27 C 6.352213 3.613493 2.343365 2.640378 3.661736 28 C 7.503034 4.066538 1.344051 4.021512 4.603043 29 C 7.740854 3.611724 2.347415 4.930862 4.929698 30 C 6.833732 2.344130 3.602713 4.781159 4.368541 31 C 5.531119 1.355791 4.055043 3.669335 3.335052 32 H 8.283716 6.172520 6.164560 4.913726 3.115215 33 H 6.209119 2.657634 5.893426 4.682431 2.125889 34 H 4.138966 4.753357 5.717076 0.972583 3.451018 35 H 2.844842 2.359735 6.090077 3.348653 4.011427 36 H 2.442387 7.132673 10.547886 6.047979 6.851346 37 H 4.410499 8.649201 11.383122 6.625285 7.511832 38 H 6.753081 10.704949 12.721973 8.011763 9.059039 39 H 7.106781 9.642782 9.787902 5.758875 7.680122 40 H 4.915145 7.283432 7.967241 3.582057 5.776794 41 H 6.501312 4.497515 2.583741 2.248331 3.931153 42 H 8.764801 4.498138 2.587584 5.970552 5.889499 43 H 7.269769 2.557575 4.499266 5.745220 5.020772 44 H 3.696844 2.323764 6.411100 3.345479 2.051449 45 H 3.624882 3.890345 6.706625 2.569306 2.057692 46 H 4.223830 4.805373 5.409678 2.567285 5.213659 47 H 3.538364 4.576957 6.401360 3.903287 5.931511 48 H 4.648427 3.724867 4.678755 3.271757 5.180289 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850044 6.687979 0.000000 9 N 9.806791 12.012145 7.606828 0.000000 10 C 1.318929 1.355934 6.151922 10.862751 0.000000 11 C 2.201379 1.318640 5.760528 11.720563 2.082931 12 C 2.440272 3.587302 3.289164 9.910173 3.467998 13 C 3.198428 4.419636 2.953942 9.960779 4.224073 14 C 4.643621 5.818286 2.463277 10.008213 5.715131 15 C 5.691125 6.889033 3.133102 10.287436 6.726770 16 C 4.971672 6.463438 1.301527 8.865654 6.189012 17 C 6.463230 8.097400 2.300812 7.744389 7.715773 18 C 5.740608 7.617309 1.376348 6.843749 7.044900 19 C 8.882215 11.095548 6.465072 1.159408 9.992576 20 C 6.220209 8.288885 2.455740 5.377792 7.515544 21 C 7.228546 9.254318 3.729591 4.819511 8.481754 22 C 7.971374 10.079563 4.867787 3.501338 9.180500 23 C 7.830504 10.036562 5.070829 2.586425 9.011422 24 C 6.910870 9.155631 4.228670 3.501589 8.108478 25 C 6.047259 8.245359 2.849239 4.820646 7.316192 26 C 3.621675 4.165734 4.410021 11.310547 4.258847 27 C 4.001109 4.543237 5.167535 11.524635 4.470229 28 C 4.963513 4.962367 6.510217 12.848990 5.124949 29 C 5.550949 5.068480 7.178684 13.908857 5.573360 30 C 5.280610 4.723210 6.658418 13.740171 5.399281 31 C 4.366851 4.258941 5.336345 12.503181 4.762347 32 H 2.094521 2.144691 6.882805 10.891465 1.077437 33 H 3.224369 2.146985 6.088959 12.467952 3.140519 34 H 3.496999 5.416915 1.961615 8.143544 4.744195 35 H 5.063495 5.866862 3.314897 10.914437 6.006024 36 H 7.350783 8.954488 3.340548 7.705671 8.581747 37 H 7.624239 9.511513 4.075869 5.620152 8.857401 38 H 8.840881 10.899182 5.825713 3.483120 10.017844 39 H 7.088738 9.347390 4.861808 3.484106 8.221003 40 H 5.505149 7.690800 2.492028 5.632028 6.768406 41 H 3.954701 4.918573 4.919567 10.749636 4.542492 42 H 6.462327 5.754318 8.247159 14.916720 6.339173 43 H 6.035869 5.192078 7.413526 14.629956 6.057794 44 H 3.283718 3.899774 3.763678 10.633881 4.107066 45 H 2.618274 4.195340 2.695626 8.930980 3.814370 46 H 5.622663 7.074583 2.924660 9.531952 6.711084 47 H 6.652018 7.841442 3.442835 10.486258 7.718285 48 H 5.880085 6.795564 4.132829 11.228167 6.761250 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439156 1.547847 0.000000 14 C 4.696056 2.528905 1.560222 0.000000 15 C 5.866762 3.896899 2.549975 1.529058 0.000000 16 C 5.365717 2.892101 2.503823 1.499645 2.477762 17 C 7.054256 4.644500 4.772261 3.903892 4.682959 18 C 6.703045 4.263519 4.238445 3.656525 4.326033 19 C 10.730370 8.836031 8.881287 8.881458 9.192113 20 C 7.544400 5.242695 5.249886 4.912728 5.438199 21 C 8.531250 6.309918 6.508887 6.131035 6.725165 22 C 9.485358 7.381099 7.567879 7.321314 7.829434 23 C 9.563968 7.548673 7.585128 7.508338 7.869310 24 C 8.698377 6.686884 6.541526 6.558259 6.809008 25 C 7.652585 5.486712 5.287332 5.200093 5.508814 26 C 3.289503 2.527679 1.516853 2.516185 3.004276 27 C 4.022390 3.635818 2.525820 3.555063 3.568023 28 C 4.602929 4.770996 3.793498 4.696199 4.572137 29 C 4.614740 5.106151 4.334252 5.072555 5.081146 30 C 3.982061 4.384031 3.832056 4.406773 4.702413 31 C 3.266274 3.081950 2.546910 3.134033 3.707942 32 H 3.123128 4.454046 5.119064 6.635897 7.563723 33 H 1.077244 2.824390 3.702172 4.709047 5.898012 34 H 4.704324 2.636352 1.919525 2.479703 3.009577 35 H 4.634534 2.753614 2.157486 1.089612 2.153875 36 H 7.918906 5.584710 5.822009 4.936899 5.688632 37 H 8.707433 6.489349 6.815443 6.306801 7.009186 38 H 10.311646 8.253847 8.534825 8.253658 8.805328 39 H 9.001807 7.131172 6.870175 7.025385 7.144783 40 H 7.110134 4.980050 4.552578 4.566414 4.737486 41 H 4.530829 3.894654 2.722372 3.780400 3.654375 42 H 5.438126 6.153154 5.413603 6.115845 6.037403 43 H 4.437526 5.042204 4.676269 5.095358 5.453639 44 H 2.639341 1.086296 2.183238 2.663900 4.134573 45 H 3.272499 1.087351 2.157227 2.846408 4.213051 46 H 6.183494 4.174979 2.772044 2.157853 1.088361 47 H 6.752561 4.686185 3.498521 2.163478 1.088354 48 H 5.818311 4.236233 2.805393 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715939 6.598200 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714137 3.015063 2.496367 3.708435 1.398893 22 C 5.964672 4.392390 3.763910 2.446757 2.417182 23 C 6.305754 5.195479 4.257333 1.427017 2.791368 24 C 5.521169 4.938338 3.753446 2.446555 2.417678 25 C 4.140533 3.761286 2.479084 3.709155 1.398278 26 C 3.835225 6.192014 5.722830 10.258404 6.734905 27 C 4.828148 7.187973 6.530390 10.534592 7.363232 28 C 6.071597 8.466952 7.874991 11.877484 8.739428 29 C 6.522904 8.911625 8.507897 12.899058 9.517990 30 C 5.829130 8.135025 7.910539 12.682446 9.047154 31 C 4.500065 6.781972 6.560213 11.426555 7.714739 32 H 7.059071 8.501023 7.732359 10.104192 8.038234 33 H 5.474214 7.182853 7.017751 11.440547 8.010883 34 H 2.470604 4.214446 3.203802 7.088410 3.802998 35 H 2.117625 4.259870 4.326763 9.774130 5.691204 36 H 3.478433 1.076107 2.207416 6.598729 2.934285 37 H 4.825377 2.718523 2.721964 4.570572 2.155799 38 H 6.851485 5.050292 4.634635 2.667511 3.396655 39 H 6.157525 5.876035 4.619402 2.667716 3.397220 40 H 3.756285 4.032603 2.677011 4.580307 2.144386 41 H 4.848017 7.102748 6.268849 9.801698 6.920714 42 H 7.580099 9.971386 9.579906 13.921383 10.586447 43 H 6.474547 8.684553 8.601587 13.555198 9.809014 44 H 3.044663 4.662592 4.599648 9.535532 5.744078 45 H 2.631681 3.929769 3.455143 7.854415 4.314508 46 H 2.745165 4.782458 4.140533 8.473140 5.014444 47 H 2.699100 4.526522 4.395800 9.382151 5.560845 48 H 3.427872 5.713628 5.374995 10.150569 6.475076 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421629 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015566 9.053936 8.999724 7.885247 6.674631 27 C 8.706747 9.619114 9.369606 8.139319 7.047011 28 C 10.083731 11.000602 10.733163 9.484533 8.413105 29 C 10.820433 11.834059 11.694411 10.505341 9.356616 30 C 10.279612 11.387094 11.407793 10.316694 9.085834 31 C 8.923615 10.050481 10.126592 9.085130 7.826132 32 H 8.965307 9.528976 9.243427 8.345541 7.704755 33 H 8.978286 10.028632 10.214854 9.380517 8.252759 34 H 5.149414 6.027770 5.844302 4.703569 3.518123 35 H 6.802452 8.064193 8.377854 7.511512 6.139678 36 H 2.909870 4.235158 5.267308 5.289008 4.294266 37 H 1.080595 2.125993 3.378670 3.863240 3.393426 38 H 2.140088 1.080150 2.152042 3.399719 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286564 9.087267 8.705621 7.418915 6.424035 42 H 11.894996 12.899963 12.734551 11.526073 10.397059 43 H 10.990450 12.148145 12.253615 11.212481 9.951784 44 H 6.707951 7.877718 8.206743 7.445661 6.197825 45 H 5.310376 6.355939 6.568176 5.796794 4.631012 46 H 6.362804 7.338517 7.212647 6.061700 4.841996 47 H 6.749245 7.894669 8.044675 7.085013 5.784440 48 H 7.780735 8.868356 8.852765 7.736723 6.467179 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425216 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390003 2.373276 2.711019 2.385951 1.380404 32 H 5.139053 5.138093 5.713533 6.260421 6.255958 33 H 3.393421 4.306797 4.736376 4.447831 3.557533 34 H 3.181755 3.591551 4.973206 5.854977 5.614918 35 H 2.709642 3.938199 4.876654 4.949767 4.038843 36 H 7.234999 8.256652 9.528897 9.938487 9.113455 37 H 8.326208 9.154275 10.513625 11.135706 10.472683 38 H 10.034538 10.646546 12.028940 12.830335 12.335229 39 H 8.101299 8.173116 9.470022 10.584972 10.536368 40 H 5.845863 6.097960 7.446165 8.444957 8.270386 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898794 4.197542 5.176103 5.236878 4.263336 45 H 3.443768 4.433342 5.668868 6.124767 5.451779 46 H 3.360038 3.611765 4.716661 5.485271 5.324349 47 H 3.995970 4.611111 5.522656 5.913011 5.448149 48 H 2.664146 3.038906 3.795322 4.214928 3.949896 31 32 33 34 35 31 C 0.000000 32 H 5.718190 0.000000 33 H 2.931694 4.152732 0.000000 34 H 4.416221 5.387787 5.245900 0.000000 35 H 2.804194 7.004729 4.399333 3.488918 0.000000 36 H 7.763601 9.348405 8.016989 5.250811 5.199753 37 H 9.098603 9.414017 9.050817 5.696939 6.828783 38 H 10.984071 10.350201 10.833006 7.057764 8.936619 39 H 9.377555 8.349940 9.753011 4.964095 8.038098 40 H 7.067439 7.169669 7.724822 2.691308 5.585026 41 H 3.358316 5.064845 5.006037 3.154307 4.414028 42 H 3.376734 6.944069 5.221593 6.904315 5.947110 43 H 2.129375 6.934724 3.784767 6.532454 4.530395 44 H 2.971868 5.153340 2.541466 3.533686 2.451240 45 H 4.131010 4.682105 3.705335 2.395321 3.255521 46 H 4.353265 7.438466 6.391698 2.553099 3.054028 47 H 4.500955 8.579771 6.691602 3.837538 2.508618 48 H 3.199575 7.595509 5.774689 3.652756 2.478190 36 37 38 39 40 36 H 0.000000 37 H 2.263700 0.000000 38 H 4.686249 2.449370 0.000000 39 H 6.303977 4.943485 4.291451 0.000000 40 H 4.768683 4.285771 4.942301 2.466037 0.000000 41 H 8.176002 8.844872 10.138397 7.348737 5.422991 42 H 10.993690 12.213712 13.901011 11.566994 9.466477 43 H 9.610220 11.098951 13.062599 11.485912 9.182583 44 H 5.522621 6.719358 8.685124 7.983308 5.777366 45 H 4.826409 5.502911 7.206491 6.318659 4.272406 46 H 5.800076 6.802254 8.358600 6.287264 3.970743 47 H 5.429692 6.936710 8.818372 7.499598 5.132906 48 H 6.718215 8.072452 9.857063 7.990498 5.625078 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657500 6.246343 4.715461 0.000000 45 H 4.478294 7.181651 6.118512 1.767101 0.000000 46 H 3.371583 6.436943 6.187927 4.651614 4.331815 47 H 4.720292 6.816459 6.074747 4.766784 4.906345 48 H 3.315860 5.104028 4.705309 4.427656 4.776917 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389118 0.0704132 0.0657429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6402300812 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6003782479 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= -0.000032 -0.000002 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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2411. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 3554 3306. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2411. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3007 1519. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000114 0.000005674 0.000002147 2 9 0.000002862 0.000004330 0.000001995 3 9 -0.000002705 -0.000002386 -0.000001284 4 8 -0.000001157 -0.000001286 -0.000000565 5 7 0.000004933 -0.000001102 -0.000000056 6 7 0.000004686 -0.000003745 -0.000000822 7 7 0.000007096 -0.000003025 -0.000000259 8 7 -0.000001515 0.000001275 0.000000353 9 7 -0.000003679 -0.000007385 -0.000003338 10 6 0.000006239 -0.000004950 -0.000000989 11 6 0.000006307 -0.000000765 0.000000475 12 6 0.000003057 0.000000426 0.000000570 13 6 0.000000464 0.000000757 0.000000295 14 6 -0.000001169 0.000003176 0.000001164 15 6 -0.000004018 0.000003404 0.000000860 16 6 -0.000000922 0.000003044 0.000001091 17 6 -0.000000276 0.000003989 0.000001489 18 6 -0.000001063 0.000001675 0.000000465 19 6 -0.000003160 -0.000005924 -0.000002631 20 6 -0.000001634 -0.000000228 -0.000000262 21 6 -0.000000868 -0.000000063 -0.000000110 22 6 -0.000001335 -0.000001861 -0.000000947 23 6 -0.000002717 -0.000003943 -0.000001870 24 6 -0.000003486 -0.000004205 -0.000002035 25 6 -0.000002803 -0.000002394 -0.000001259 26 6 0.000000187 0.000000892 0.000000334 27 6 -0.000001218 -0.000000858 -0.000000496 28 6 -0.000001362 -0.000000764 -0.000000329 29 6 -0.000000045 0.000001072 0.000000320 30 6 0.000001391 0.000002743 0.000001181 31 6 0.000001434 0.000002597 0.000001221 32 1 0.000006590 -0.000006621 -0.000001769 33 1 0.000006853 0.000000842 0.000001211 34 1 -0.000001304 -0.000001133 -0.000000664 35 1 -0.000000150 0.000004739 0.000001810 36 1 0.000000127 0.000004822 0.000001909 37 1 0.000000143 0.000001582 0.000000625 38 1 -0.000000798 -0.000001702 -0.000000738 39 1 -0.000004420 -0.000005820 -0.000002791 40 1 -0.000003507 -0.000002526 -0.000001379 41 1 -0.000002307 -0.000002209 -0.000001169 42 1 -0.000000176 0.000001064 0.000000392 43 1 0.000002404 0.000004153 0.000001901 44 1 0.000003979 0.000002305 0.000001368 45 1 0.000003141 0.000000097 0.000000416 46 1 -0.000005037 0.000001758 0.000000057 47 1 -0.000004968 0.000005005 0.000001303 48 1 -0.000004207 0.000003477 0.000000810 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007385 RMS 0.000002782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000212 RMS 0.000000052 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= -3.18D-12 DEPred=-1.91D-11 R= 1.67D-01 Trust test= 1.67D-01 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 0 0 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-4.72203250D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18302824D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003045 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 -0.00000 0.00000 0.00000 0.00000 3.27146 R2 3.23498 -0.00000 0.00000 0.00000 0.00000 3.23498 R3 2.56207 0.00000 0.00000 0.00000 0.00000 2.56207 R4 2.53989 0.00000 0.00000 0.00000 0.00000 2.53989 R5 2.65512 -0.00000 0.00000 -0.00000 -0.00000 2.65512 R6 1.83792 -0.00000 0.00000 -0.00000 -0.00000 1.83791 R7 2.54863 0.00000 0.00000 0.00000 0.00000 2.54863 R8 2.53712 -0.00000 0.00000 0.00000 0.00000 2.53712 R9 2.72579 0.00000 0.00000 0.00000 0.00000 2.72579 R10 2.49241 -0.00000 0.00000 -0.00000 -0.00000 2.49241 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49187 -0.00000 0.00000 -0.00000 -0.00000 2.49187 R13 2.45953 0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19096 -0.00000 0.00000 -0.00000 -0.00000 2.19096 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92501 -0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05480 -0.00000 0.00000 0.00000 0.00000 2.05480 R21 2.94839 0.00000 0.00000 0.00000 0.00000 2.94839 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05907 0.00000 0.00000 0.00000 0.00000 2.05907 R26 2.05670 -0.00000 0.00000 -0.00000 -0.00000 2.05670 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58397 0.00000 0.00000 0.00000 0.00000 2.58397 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69667 -0.00000 0.00000 0.00000 0.00000 2.69667 R33 2.64352 -0.00000 0.00000 -0.00000 -0.00000 2.64352 R34 2.64236 0.00000 0.00000 0.00000 0.00000 2.64236 R35 2.60987 -0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64087 -0.00000 0.00000 0.00000 0.00000 2.64087 R40 2.61221 -0.00000 0.00000 -0.00000 -0.00000 2.61221 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62874 0.00000 0.00000 -0.00000 -0.00000 2.62874 R44 2.62672 0.00000 0.00000 -0.00000 -0.00000 2.62672 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 -0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85433 -0.00000 0.00000 -0.00000 -0.00000 1.85433 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12737 0.00000 0.00000 0.00000 0.00000 2.12737 A5 2.23743 -0.00000 0.00000 -0.00000 -0.00000 2.23743 A6 1.78478 -0.00000 0.00000 -0.00000 -0.00000 1.78478 A7 1.78531 0.00000 0.00000 0.00000 0.00000 1.78531 A8 1.95806 -0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01154 -0.00000 0.00000 0.00000 0.00000 2.01154 A10 2.12122 0.00000 0.00000 0.00000 0.00000 2.12122 A11 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13894 0.00000 0.00000 0.00000 0.00000 2.13894 A14 2.21680 0.00000 0.00000 -0.00000 -0.00000 2.21680 A15 1.97138 0.00000 0.00000 0.00000 0.00000 1.97138 A16 1.87805 -0.00000 0.00000 -0.00000 -0.00000 1.87805 A17 1.88557 -0.00000 0.00000 0.00000 0.00000 1.88557 A18 1.93271 -0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89846 0.00000 0.00000 -0.00000 -0.00000 1.89845 A21 1.91363 -0.00000 0.00000 0.00000 0.00000 1.91363 A22 1.92782 0.00000 0.00000 -0.00000 -0.00000 1.92781 A23 1.86737 -0.00000 0.00000 0.00000 0.00000 1.86737 A24 1.90082 -0.00000 0.00000 -0.00000 -0.00000 1.90082 A25 1.93953 0.00000 0.00000 -0.00000 -0.00000 1.93953 A26 1.91474 0.00000 0.00000 0.00000 0.00000 1.91474 A27 1.94185 0.00000 0.00000 -0.00000 -0.00000 1.94185 A28 1.91654 -0.00000 0.00000 -0.00000 -0.00000 1.91654 A29 1.87955 -0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91611 0.00000 0.00000 0.00000 0.00000 1.91611 A31 1.91165 0.00000 0.00000 0.00000 0.00000 1.91165 A32 1.89729 -0.00000 0.00000 -0.00000 -0.00000 1.89729 A33 1.91840 0.00000 0.00000 0.00000 0.00000 1.91840 A34 1.92619 0.00000 0.00000 0.00000 0.00000 1.92619 A35 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A36 1.89860 -0.00000 0.00000 -0.00000 -0.00000 1.89860 A37 1.89715 -0.00000 0.00000 -0.00000 -0.00000 1.89715 A38 1.89412 -0.00000 0.00000 -0.00000 -0.00000 1.89412 A39 1.98586 0.00000 0.00000 0.00000 0.00000 1.98586 A40 2.15092 -0.00000 0.00000 -0.00000 -0.00000 2.15092 A41 2.14637 0.00000 0.00000 -0.00000 -0.00000 2.14637 A42 1.92942 0.00000 0.00000 -0.00000 -0.00000 1.92942 A43 2.10526 0.00000 0.00000 0.00000 0.00000 2.10526 A44 2.24839 -0.00000 0.00000 -0.00000 -0.00000 2.24838 A45 1.98930 -0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08563 0.00000 0.00000 0.00000 0.00000 2.08563 A47 2.20822 -0.00000 0.00000 -0.00000 -0.00000 2.20822 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.09200 0.00000 0.00000 0.00000 0.00000 2.09200 A50 2.07558 0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 -0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09869 0.00000 0.00000 -0.00000 -0.00000 2.09869 A53 2.07607 0.00000 0.00000 0.00000 0.00000 2.07607 A54 2.08995 0.00000 0.00000 -0.00000 -0.00000 2.08995 A55 2.09985 -0.00000 0.00000 0.00000 0.00000 2.09985 A56 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09498 0.00000 0.00000 -0.00000 -0.00000 2.09498 A59 2.09444 0.00000 0.00000 0.00000 0.00000 2.09444 A60 2.08976 0.00000 0.00000 -0.00000 -0.00000 2.08976 A61 2.09333 0.00000 0.00000 -0.00000 -0.00000 2.09333 A62 2.10009 -0.00000 0.00000 0.00000 0.00000 2.10009 A63 2.10828 -0.00000 0.00000 -0.00000 -0.00000 2.10828 A64 2.08217 0.00000 0.00000 -0.00000 -0.00000 2.08217 A65 2.09272 0.00000 0.00000 0.00000 0.00000 2.09272 A66 2.10367 -0.00000 0.00000 0.00000 0.00000 2.10367 A67 2.13468 0.00000 0.00000 -0.00000 -0.00000 2.13468 A68 2.04482 -0.00000 0.00000 0.00000 0.00000 2.04482 A69 2.08939 0.00000 0.00000 -0.00000 -0.00000 2.08939 A70 2.09042 -0.00000 0.00000 0.00000 0.00000 2.09042 A71 2.10338 -0.00000 0.00000 0.00000 0.00000 2.10338 A72 2.06839 0.00000 0.00000 0.00000 0.00000 2.06839 A73 2.07459 -0.00000 0.00000 -0.00000 -0.00000 2.07459 A74 2.14020 0.00000 0.00000 0.00000 0.00000 2.14020 A75 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 A76 2.09992 0.00000 0.00000 0.00000 0.00000 2.09992 A77 2.12063 0.00000 0.00000 0.00000 0.00000 2.12063 A78 2.07782 0.00000 0.00000 0.00000 0.00000 2.07782 A79 2.12174 0.00000 0.00000 0.00000 0.00000 2.12174 A80 2.08362 -0.00000 0.00000 -0.00000 -0.00000 2.08362 A81 2.07383 0.00000 0.00000 0.00000 0.00000 2.07383 A82 2.05767 -0.00000 0.00000 0.00000 0.00000 2.05767 A83 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 A85 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D1 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D2 3.13292 0.00000 0.00000 0.00001 0.00001 3.13292 D3 0.00533 -0.00000 0.00000 0.00000 0.00000 0.00533 D4 -3.12095 -0.00000 0.00000 0.00000 0.00000 -3.12095 D5 1.24345 -0.00000 0.00000 -0.00001 -0.00001 1.24345 D6 -0.85139 0.00000 0.00000 -0.00000 -0.00000 -0.85139 D7 -2.93463 -0.00000 0.00000 -0.00001 -0.00001 -2.93463 D8 0.00645 -0.00000 0.00000 -0.00000 -0.00000 0.00645 D9 3.07608 -0.00000 0.00000 0.00000 0.00000 3.07608 D10 -0.00818 0.00000 0.00000 0.00000 0.00000 -0.00818 D11 -3.13728 0.00000 0.00000 -0.00000 -0.00000 -3.13728 D12 -3.07202 -0.00000 0.00000 -0.00000 -0.00000 -3.07202 D13 0.08207 -0.00000 0.00000 -0.00000 -0.00000 0.08207 D14 -1.34771 0.00000 0.00000 0.00003 0.00003 -1.34768 D15 2.79689 0.00000 0.00000 0.00003 0.00003 2.79692 D16 0.74990 0.00000 0.00000 0.00003 0.00003 0.74993 D17 1.70768 0.00000 0.00000 0.00003 0.00003 1.70771 D18 -0.43091 0.00000 0.00000 0.00003 0.00003 -0.43088 D19 -2.47790 0.00000 0.00000 0.00003 0.00003 -2.47787 D20 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00287 D21 3.13049 0.00000 0.00000 0.00000 0.00000 3.13049 D22 -0.00180 -0.00000 0.00000 -0.00000 -0.00000 -0.00180 D23 -3.13501 0.00000 0.00000 0.00000 0.00000 -3.13501 D24 0.00589 0.00000 0.00000 0.00000 0.00000 0.00589 D25 3.13429 0.00000 0.00000 0.00000 0.00000 3.13429 D26 -0.00628 -0.00000 0.00000 -0.00000 -0.00000 -0.00628 D27 -3.13868 -0.00000 0.00000 -0.00001 -0.00001 -3.13869 D28 0.01062 0.00000 0.00000 0.00000 0.00000 0.01062 D29 -3.13840 0.00000 0.00000 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3.13688 D85 0.00445 -0.00000 0.00000 -0.00000 -0.00000 0.00445 D86 3.13881 -0.00000 0.00000 -0.00000 -0.00000 3.13881 D87 -3.12359 0.00000 0.00000 0.00000 0.00000 -3.12359 D88 0.01076 0.00000 0.00000 0.00000 0.00000 0.01076 D89 3.13788 0.00000 0.00000 0.00000 0.00000 3.13788 D90 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D91 0.00350 0.00000 0.00000 0.00000 0.00000 0.00350 D92 -3.13561 0.00000 0.00000 0.00000 0.00000 -3.13561 D93 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D94 0.00355 0.00000 0.00000 0.00000 0.00000 0.00355 D95 -0.00145 0.00000 0.00000 -0.00000 -0.00000 -0.00145 D96 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D97 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D98 -3.13370 -0.00000 0.00000 -0.00000 -0.00000 -3.13370 D99 3.14001 -0.00000 0.00000 -0.00000 -0.00000 3.14001 D100 0.00536 0.00000 0.00000 -0.00000 -0.00000 0.00536 D101 3.13376 0.00000 0.00000 0.00000 0.00000 3.13376 D102 -0.00917 0.00000 0.00000 0.00000 0.00000 -0.00917 D103 -0.00150 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-0.00000 0.00000 0.00000 0.00000 3.12265 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 0.00000 0.00000 -0.01617 D124 -3.13695 0.00000 0.00000 -0.00000 -0.00000 -3.13695 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.020750D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902563 8.103151 6.706890 2 9 0 -1.698130 11.030771 3.033326 3 9 0 2.321056 9.169931 -0.074338 4 8 0 1.177347 8.315330 4.492181 5 7 0 1.079669 11.286613 4.980817 6 7 0 2.365398 11.070307 5.325840 7 7 0 2.158736 13.024933 4.211957 8 7 0 -0.480472 7.326280 6.511766 9 7 0 3.576949 4.014964 12.028681 10 6 0 2.968336 12.140028 4.844451 11 6 0 0.977411 12.448245 4.315468 12 6 0 0.046919 10.313768 5.240817 13 6 0 0.063495 9.133599 4.239440 14 6 0 -1.258088 8.319196 4.395834 15 6 0 -1.262401 7.089511 3.487058 16 6 0 -1.427846 7.895327 5.824278 17 6 0 -2.170513 7.374866 8.072259 18 6 0 -0.877185 7.027852 7.795468 19 6 0 2.820674 4.525133 11.313138 20 6 0 0.069111 6.385339 8.712504 21 6 0 -0.209287 6.270936 10.078632 22 6 0 0.686430 5.660020 10.934125 23 6 0 1.889783 5.153209 10.432603 24 6 0 2.181272 5.264691 9.070405 25 6 0 1.275633 5.875350 8.223219 26 6 0 0.192693 9.629687 2.811838 27 6 0 1.221297 9.171733 1.994934 28 6 0 1.317614 9.628095 0.693558 29 6 0 0.423891 10.533486 0.153345 30 6 0 -0.604492 11.000368 0.960169 31 6 0 -0.698078 10.542389 2.259020 32 1 0 4.029005 12.289401 4.960813 33 1 0 0.037717 12.824095 3.946461 34 1 0 0.992104 7.854231 5.328238 35 1 0 -2.085122 8.974984 4.125259 36 1 0 -2.727347 7.232226 8.981982 37 1 0 -1.127419 6.672883 10.482560 38 1 0 0.464618 5.578251 11.988087 39 1 0 3.110520 4.872023 8.684000 40 1 0 1.494774 5.956437 7.169157 41 1 0 1.937714 8.464926 2.381621 42 1 0 0.534355 10.864953 -0.868182 43 1 0 -1.329090 11.713549 0.596358 44 1 0 -0.907555 10.831485 5.209374 45 1 0 0.199110 9.920974 6.243256 46 1 0 -0.411935 6.452165 3.721633 47 1 0 -2.177894 6.517983 3.627572 48 1 0 -1.197574 7.387337 2.442085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849401 0.000000 3 F 8.626080 5.410560 0.000000 4 O 4.647108 4.215477 4.784507 0.000000 5 N 5.382557 3.402109 5.619250 3.012777 0.000000 6 N 6.201832 4.665774 5.724973 3.113896 1.348677 7 N 7.487681 4.499029 5.767123 4.818921 2.185700 8 N 2.551103 5.225466 7.390830 2.793797 4.523503 9 N 9.328388 12.568390 13.214916 9.002781 10.430037 10 C 7.364272 5.127039 5.782295 4.237930 2.077012 11 C 6.297057 3.288105 5.641198 4.141519 1.342585 12 C 3.966817 2.903843 5.893296 2.414969 1.442428 13 C 3.993449 2.856098 4.868941 1.405029 2.493535 14 C 2.844635 3.066383 5.789340 2.437343 3.822679 15 C 3.752987 3.991148 5.463777 2.909514 5.033117 16 C 1.731180 4.206362 7.104404 2.955997 4.301149 17 C 1.711879 6.243368 9.474360 4.990951 5.951677 18 C 2.538391 6.274975 8.760770 4.097610 5.467045 19 C 8.171608 11.458543 12.308467 7.974432 9.425868 20 C 3.975452 7.546936 9.488614 4.771181 6.242531 21 C 4.688219 8.631861 10.857698 6.108251 7.266783 22 C 6.059643 9.846508 11.669521 6.985005 8.200918 23 C 6.749050 10.107827 11.256814 6.767214 8.246024 24 C 6.283983 9.205638 9.944685 5.592352 7.362187 25 C 4.971889 7.896622 8.988695 4.459127 6.311366 26 C 5.204070 2.363748 3.615427 2.349602 2.869948 27 C 6.352214 3.613493 2.343365 2.640379 3.661731 28 C 7.503034 4.066538 1.344051 4.021513 4.603031 29 C 7.740851 3.611725 2.347415 4.930863 4.929678 30 C 6.833724 2.344130 3.602713 4.781160 4.368517 31 C 5.531110 1.355791 4.055043 3.669335 3.335031 32 H 8.283725 6.172473 6.164489 4.913736 3.115215 33 H 6.209068 2.657629 5.893502 4.682470 2.125890 34 H 4.138970 4.753355 5.717080 0.972583 3.451030 35 H 2.844841 2.359733 6.090076 3.348653 4.011422 36 H 2.442388 7.132654 10.547891 6.047980 6.851332 37 H 4.410497 8.649161 11.383116 6.625271 7.511785 38 H 6.753079 10.704915 12.721974 8.011753 9.059002 39 H 7.106781 9.642791 9.787939 5.758895 7.680162 40 H 4.915145 7.283448 7.967277 3.582086 5.776844 41 H 6.501316 4.497515 2.583741 2.248334 3.931155 42 H 8.764797 4.498138 2.587584 5.970554 5.889478 43 H 7.269758 2.557575 4.499266 5.745221 5.020745 44 H 3.696811 2.323770 6.411108 3.345477 2.051449 45 H 3.624888 3.890349 6.706617 2.569300 2.057694 46 H 4.223831 4.805383 5.409703 2.567284 5.213666 47 H 3.538375 4.576959 6.401369 3.903286 5.931510 48 H 4.648434 3.724881 4.678759 3.271745 5.180285 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850065 6.687987 0.000000 9 N 9.806824 12.012162 7.606828 0.000000 10 C 1.318929 1.355934 6.151942 10.862791 0.000000 11 C 2.201380 1.318640 5.760526 11.720558 2.082932 12 C 2.440272 3.587302 3.289155 9.910154 3.467998 13 C 3.198415 4.419645 2.953941 9.960776 4.224068 14 C 4.643617 5.818286 2.463277 10.008214 5.715127 15 C 5.691114 6.889041 3.133102 10.287442 6.726766 16 C 4.971684 6.463436 1.301527 8.865653 6.189020 17 C 6.463250 8.097381 2.300812 7.744387 7.715782 18 C 5.740631 7.617305 1.376347 6.843748 7.044918 19 C 8.882247 11.095563 6.465072 1.159408 9.992614 20 C 6.220237 8.288887 2.455740 5.377791 7.515569 21 C 7.228554 9.254289 3.729588 4.819511 8.481756 22 C 7.971386 10.079541 4.867786 3.501338 9.180508 23 C 7.830536 10.036574 5.070829 2.586425 9.011458 24 C 6.910922 9.155674 4.228672 3.501590 8.108540 25 C 6.047312 8.245401 2.849242 4.820646 7.316250 26 C 3.621635 4.165735 4.410023 11.310548 4.258817 27 C 4.001060 4.543251 5.167542 11.524645 4.470198 28 C 4.963453 4.962371 6.510224 12.849002 5.124901 29 C 5.550885 5.068463 7.178688 13.908864 5.573298 30 C 5.280551 4.723179 6.658418 13.740170 5.399220 31 C 4.366803 4.258916 5.336343 12.503176 4.762300 32 H 2.094521 2.144691 6.882833 10.891529 1.077437 33 H 3.224369 2.146985 6.088947 12.467928 3.140519 34 H 3.497011 5.416942 1.961620 8.143546 4.744217 35 H 5.063487 5.866849 3.314897 10.914436 6.006012 36 H 7.350803 8.954463 3.340548 7.705667 8.581754 37 H 7.624229 9.511456 4.075865 5.620152 8.857379 38 H 8.840881 10.899142 5.825710 3.483119 10.017837 39 H 7.088806 9.347460 4.861811 3.484106 8.221086 40 H 5.505222 7.690872 2.492034 5.632028 6.768489 41 H 3.954662 4.918602 4.919577 10.749652 4.542477 42 H 6.462259 5.754297 8.247164 14.916729 6.339106 43 H 6.035811 5.192034 7.413524 14.629951 6.057727 44 H 3.283721 3.899769 3.763653 10.633846 4.107066 45 H 2.618286 4.195338 2.695620 8.930952 3.814377 46 H 5.622659 7.074606 2.924657 9.531957 6.711091 47 H 6.652012 7.841444 3.442842 10.486274 7.718281 48 H 5.880058 6.795568 4.132828 11.228170 6.761231 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439171 1.547847 0.000000 14 C 4.696058 2.528904 1.560223 0.000000 15 C 5.866774 3.896899 2.549975 1.529057 0.000000 16 C 5.365709 2.892096 2.503823 1.499645 2.477763 17 C 7.054224 4.644483 4.772257 3.903892 4.682965 18 C 6.703028 4.263503 4.238441 3.656524 4.326036 19 C 10.730363 8.836012 8.881283 8.881458 9.192119 20 C 7.544386 5.242677 5.249882 4.912728 5.438204 21 C 8.531204 6.309881 6.508872 6.131031 6.725174 22 C 9.485319 7.381064 7.567866 7.321312 7.829443 23 C 9.563959 7.548654 7.585124 7.508338 7.869315 24 C 8.698399 6.686882 6.541533 6.558263 6.809010 25 C 7.652608 5.486714 5.287340 5.200097 5.508814 26 C 3.289522 2.527678 1.516853 2.516187 3.004283 27 C 4.022423 3.635817 2.525820 3.555066 3.568031 28 C 4.602957 4.770994 3.793498 4.696202 4.572148 29 C 4.614754 5.106148 4.334252 5.072558 5.081160 30 C 3.982059 4.384028 3.832056 4.406775 4.702426 31 C 3.266271 3.081947 2.546909 3.134035 3.707952 32 H 3.123128 4.454047 5.119055 6.635893 7.563714 33 H 1.077243 2.824390 3.702196 4.709051 5.898034 34 H 4.704346 2.636350 1.919525 2.479704 3.009573 35 H 4.634525 2.753617 2.157487 1.089612 2.153875 36 H 7.918866 5.584691 5.822004 4.936900 5.688640 37 H 8.707361 6.489298 6.815420 6.306794 7.009197 38 H 10.311588 8.253803 8.534807 8.253654 8.805339 39 H 9.001853 7.131183 6.870190 7.025390 7.144782 40 H 7.110188 4.980073 4.552599 4.566421 4.737481 41 H 4.530869 3.894654 2.722373 3.780403 3.654380 42 H 5.438138 6.153151 5.413603 6.115848 6.037418 43 H 4.437512 5.042200 4.676268 5.095360 5.453652 44 H 2.639333 1.086296 2.183238 2.663891 4.134568 45 H 3.272493 1.087351 2.157227 2.846416 4.213054 46 H 6.183518 4.174979 2.772048 2.157853 1.088361 47 H 6.752566 4.686185 3.498522 2.163478 1.088354 48 H 5.818325 4.236232 2.805390 2.165446 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715939 6.598198 5.684343 0.000000 20 C 3.586474 2.530809 1.466033 4.218383 0.000000 21 C 4.714134 3.015063 2.496367 3.708435 1.398893 22 C 5.964670 4.392390 3.763910 2.446757 2.417182 23 C 6.305754 5.195477 4.257332 1.427017 2.791367 24 C 5.521170 4.938336 3.753446 2.446555 2.417678 25 C 4.140535 3.761285 2.479084 3.709155 1.398279 26 C 3.835225 6.192010 5.722828 10.258404 6.734903 27 C 4.828152 7.187975 6.530395 10.534601 7.363238 28 C 6.071601 8.466954 7.874995 11.877495 8.739435 29 C 6.522906 8.911622 8.507897 12.899064 9.517993 30 C 5.829129 8.135017 7.910535 12.682444 9.047150 31 C 4.500063 6.781963 6.560207 11.426550 7.714733 32 H 7.059085 8.501045 7.732390 10.104254 8.038276 33 H 5.474196 7.182798 7.017715 11.440522 8.010850 34 H 2.470608 4.214450 3.203806 7.088413 3.803001 35 H 2.117625 4.259868 4.326762 9.774129 5.691203 36 H 3.478434 1.076107 2.207416 6.598725 2.934283 37 H 4.825372 2.718524 2.721963 4.570572 2.155799 38 H 6.851482 5.050292 4.634634 2.667511 3.396655 39 H 6.157528 5.876033 4.619403 2.667716 3.397220 40 H 3.756289 4.032600 2.677011 4.580308 2.144386 41 H 4.848023 7.102754 6.268858 9.801713 6.920725 42 H 7.580101 9.971384 9.579907 13.921391 10.586450 43 H 6.474544 8.684542 8.601579 13.555193 9.809007 44 H 3.044640 4.662551 4.599611 9.535497 5.744041 45 H 2.631687 3.929763 3.455131 7.854388 4.314488 46 H 2.745162 4.782460 4.140533 8.473144 5.014446 47 H 2.699104 4.526537 4.395813 9.382166 5.560859 48 H 3.427872 5.713635 5.374997 10.150572 6.475078 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015553 9.053926 8.999724 7.885258 6.674643 27 C 8.706743 9.619113 9.369615 8.139338 7.047030 28 C 10.083728 11.000601 10.733173 9.484554 8.413125 29 C 10.820424 11.834053 11.694416 10.505358 9.356632 30 C 10.279595 11.387079 11.407791 10.316705 9.085845 31 C 8.923596 10.050464 10.126587 9.085137 7.826140 32 H 8.965327 9.529005 9.243484 8.345622 7.704829 33 H 8.978219 10.028571 10.214826 9.380523 8.252767 34 H 5.149409 6.027766 5.844305 4.703579 3.518136 35 H 6.802447 8.064188 8.377853 7.511515 6.139681 36 H 2.909871 4.235158 5.267305 5.289003 4.294262 37 H 1.080596 2.125994 3.378671 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399719 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286567 9.087273 8.705635 7.418939 6.424059 42 H 11.894988 12.899957 12.734557 11.526091 10.397077 43 H 10.990429 12.148126 12.253609 11.212488 9.951793 44 H 6.707895 7.877665 8.206707 7.445643 6.197810 45 H 5.310337 6.355900 6.568150 5.796785 4.631009 46 H 6.362810 7.338524 7.212650 6.061698 4.841992 47 H 6.749268 7.894691 8.044690 7.085019 5.784444 48 H 7.780740 8.868361 8.852767 7.736721 6.467177 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390003 2.373276 2.711019 2.385951 1.380404 32 H 5.139013 5.138045 5.713463 6.260338 6.255882 33 H 3.393468 4.306862 4.736447 4.447892 3.557577 34 H 3.181755 3.591553 4.973209 5.854979 5.614919 35 H 2.709640 3.938198 4.876653 4.949765 4.038841 36 H 7.234994 8.256653 9.528898 9.938484 9.113446 37 H 8.326185 9.154262 10.513612 11.135686 10.472655 38 H 10.034522 10.646539 12.028934 12.830321 12.335207 39 H 8.101319 8.173144 9.470053 10.585000 10.536389 40 H 5.845888 6.097992 7.446197 8.444986 8.270411 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140641 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898801 4.197549 5.176111 5.236887 4.263345 45 H 3.443765 4.433336 5.668860 6.124762 5.451777 46 H 3.360052 3.611785 4.716685 5.485295 5.324370 47 H 3.995974 4.611117 5.522664 5.913020 5.448156 48 H 2.664150 3.038907 3.795329 4.214942 3.949913 31 32 33 34 35 31 C 0.000000 32 H 5.718133 0.000000 33 H 2.931728 4.152732 0.000000 34 H 4.416221 5.387809 5.245922 0.000000 35 H 2.804193 7.004716 4.399326 3.488920 0.000000 36 H 7.763590 9.348428 8.016923 5.250815 5.199752 37 H 9.098572 9.414014 9.050720 5.696929 6.828773 38 H 10.984047 10.350215 10.832924 7.057757 8.936612 39 H 9.377572 8.350043 9.753043 4.964111 8.038104 40 H 7.067461 7.169766 7.724863 2.691335 5.585033 41 H 3.358316 5.064814 5.006103 3.154311 4.414028 42 H 3.376734 6.943977 5.221654 6.904317 5.947108 43 H 2.129375 6.934642 3.784794 6.532455 4.530394 44 H 2.971876 5.153341 2.541453 3.533677 2.451237 45 H 4.131009 4.682114 3.705323 2.395313 3.255537 46 H 4.353281 7.438470 6.391731 2.553096 3.054028 47 H 4.500959 8.579766 6.691611 3.837539 2.508616 48 H 3.199588 7.595482 5.774723 3.652747 2.478193 36 37 38 39 40 36 H 0.000000 37 H 2.263706 0.000000 38 H 4.686250 2.449371 0.000000 39 H 6.303971 4.943486 4.291451 0.000000 40 H 4.768677 4.285771 4.942301 2.466037 0.000000 41 H 8.176009 8.844867 10.138398 7.348770 5.423026 42 H 10.993687 12.213692 13.900998 11.567023 9.466507 43 H 9.610207 11.098918 13.062572 11.485930 9.182606 44 H 5.522579 6.719285 8.685061 7.983304 5.777372 45 H 4.826401 5.502861 7.206444 6.318660 4.272423 46 H 5.800078 6.802262 8.358609 6.287260 3.970732 47 H 5.429709 6.936739 8.818400 7.499598 5.132898 48 H 6.718223 8.072459 9.857070 7.990494 5.625071 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517424 0.000000 44 H 4.657504 6.246352 4.715469 0.000000 45 H 4.478286 7.181645 6.118511 1.767102 0.000000 46 H 3.371600 6.436969 6.187947 4.651608 4.331813 47 H 4.720297 6.816469 6.074754 4.766776 4.906352 48 H 3.315853 5.104044 4.705329 4.427658 4.776918 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389125 0.0704131 0.0657429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6409059946 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6010541455 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= 0.000034 0.000002 -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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1665. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 3430 3351. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1665. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 1362 9. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000116 0.000005622 0.000002233 2 9 0.000002904 0.000004214 0.000002011 3 9 -0.000002741 -0.000002396 -0.000001219 4 8 -0.000000966 -0.000001375 -0.000000749 5 7 0.000004495 -0.000001492 0.000000284 6 7 0.000004374 -0.000003598 -0.000000954 7 7 0.000007738 -0.000003069 -0.000000333 8 7 -0.000001370 0.000001241 0.000000232 9 7 -0.000003573 -0.000007476 -0.000003268 10 6 0.000006180 -0.000004398 -0.000001051 11 6 0.000006459 -0.000001150 0.000000450 12 6 0.000003223 0.000000782 0.000000645 13 6 0.000000035 0.000000784 0.000000380 14 6 -0.000001075 0.000003151 0.000000986 15 6 -0.000004018 0.000003344 0.000000743 16 6 -0.000000873 0.000003273 0.000001124 17 6 -0.000000275 0.000004023 0.000001533 18 6 -0.000001129 0.000001721 0.000000566 19 6 -0.000003285 -0.000005803 -0.000002719 20 6 -0.000001608 -0.000000278 -0.000000336 21 6 -0.000000885 -0.000000032 -0.000000115 22 6 -0.000001408 -0.000001922 -0.000000850 23 6 -0.000002601 -0.000004020 -0.000001821 24 6 -0.000003373 -0.000004194 -0.000002006 25 6 -0.000002999 -0.000002301 -0.000001278 26 6 0.000000121 0.000000812 0.000000379 27 6 -0.000001310 -0.000000822 -0.000000452 28 6 -0.000001303 -0.000000685 -0.000000580 29 6 -0.000000073 0.000000991 0.000000462 30 6 0.000001333 0.000002733 0.000001273 31 6 0.000001462 0.000002627 0.000001158 32 1 0.000006501 -0.000006695 -0.000001749 33 1 0.000006762 0.000000945 0.000001136 34 1 -0.000001344 -0.000001214 -0.000000569 35 1 -0.000000075 0.000004732 0.000001804 36 1 0.000000107 0.000004809 0.000001825 37 1 0.000000155 0.000001508 0.000000596 38 1 -0.000000796 -0.000001724 -0.000000782 39 1 -0.000004420 -0.000005806 -0.000002779 40 1 -0.000003497 -0.000002492 -0.000001420 41 1 -0.000002242 -0.000002287 -0.000001117 42 1 -0.000000168 0.000001059 0.000000385 43 1 0.000002430 0.000004144 0.000001884 44 1 0.000004127 0.000002368 0.000001432 45 1 0.000003080 0.000000046 0.000000393 46 1 -0.000005010 0.000001763 0.000000061 47 1 -0.000004971 0.000005036 0.000001336 48 1 -0.000004215 0.000003502 0.000000836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007738 RMS 0.000002782 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 0.000000064 Search for a local minimum. Step number 131 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 131 DE= 2.18D-11 DEPred=-2.02D-11 R=-1.08D+00 Trust test=-1.08D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-7.25013547D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18302834D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003773 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 0.00000 0.00000 -0.00000 -0.00000 3.27146 R2 3.23498 0.00000 0.00000 -0.00000 -0.00000 3.23498 R3 2.56207 -0.00000 0.00000 -0.00000 -0.00000 2.56207 R4 2.53989 -0.00000 0.00000 -0.00000 -0.00000 2.53989 R5 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R6 1.83791 0.00000 0.00000 0.00000 0.00000 1.83792 R7 2.54863 -0.00000 0.00000 -0.00000 -0.00000 2.54863 R8 2.53712 0.00000 0.00000 -0.00000 -0.00000 2.53712 R9 2.72579 -0.00000 0.00000 -0.00000 -0.00000 2.72579 R10 2.49241 0.00000 0.00000 0.00000 0.00000 2.49241 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49187 0.00000 0.00000 0.00000 0.00000 2.49187 R13 2.45953 -0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19096 0.00000 0.00000 0.00000 0.00000 2.19096 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05480 -0.00000 0.00000 -0.00000 -0.00000 2.05480 R21 2.94839 -0.00000 0.00000 -0.00000 -0.00000 2.94839 R22 2.86644 -0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 -0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05907 -0.00000 0.00000 -0.00000 -0.00000 2.05907 R26 2.05670 0.00000 0.00000 0.00000 0.00000 2.05670 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58397 0.00000 0.00000 -0.00000 -0.00000 2.58397 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69667 -0.00000 0.00000 -0.00000 -0.00000 2.69667 R33 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R34 2.64236 -0.00000 0.00000 -0.00000 -0.00000 2.64236 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64087 0.00000 0.00000 -0.00000 -0.00000 2.64087 R40 2.61221 0.00000 0.00000 0.00000 0.00000 2.61221 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62874 -0.00000 0.00000 -0.00000 -0.00000 2.62874 R44 2.62672 -0.00000 0.00000 -0.00000 -0.00000 2.62672 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85433 -0.00000 0.00000 -0.00000 -0.00000 1.85433 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12737 -0.00000 0.00000 -0.00000 -0.00000 2.12737 A5 2.23743 0.00000 0.00000 0.00000 0.00000 2.23743 A6 1.78478 0.00000 0.00000 0.00000 0.00000 1.78478 A7 1.78531 -0.00000 0.00000 -0.00000 -0.00000 1.78531 A8 1.95806 -0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01154 -0.00000 0.00000 -0.00000 -0.00000 2.01154 A10 2.12122 -0.00000 0.00000 -0.00000 -0.00000 2.12122 A11 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13894 -0.00000 0.00000 -0.00000 -0.00000 2.13894 A14 2.21680 -0.00000 0.00000 -0.00000 -0.00000 2.21680 A15 1.97138 -0.00000 0.00000 -0.00000 -0.00000 1.97138 A16 1.87805 0.00000 0.00000 0.00000 0.00000 1.87805 A17 1.88557 0.00000 0.00000 -0.00000 -0.00000 1.88557 A18 1.93271 0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89845 -0.00000 0.00000 0.00000 0.00000 1.89846 A21 1.91363 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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 0.000038 0.000004 NO Predicted change in Energy=-2.934890D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902570 8.103148 6.706897 2 9 0 -1.698141 11.030775 3.033311 3 9 0 2.321044 9.169903 -0.074336 4 8 0 1.177340 8.315351 4.492191 5 7 0 1.079677 11.286620 4.980820 6 7 0 2.365391 11.070315 5.325899 7 7 0 2.158790 13.024904 4.211942 8 7 0 -0.480472 7.326298 6.511774 9 7 0 3.576963 4.014960 12.028666 10 6 0 2.968357 12.140015 4.844499 11 6 0 0.977456 12.448230 4.315427 12 6 0 0.046909 10.313793 5.240811 13 6 0 0.063486 9.133616 4.239444 14 6 0 -1.258095 8.319212 4.395843 15 6 0 -1.262410 7.089526 3.487068 16 6 0 -1.427849 7.895342 5.824288 17 6 0 -2.170517 7.374857 8.072262 18 6 0 -0.877185 7.027856 7.795473 19 6 0 2.820685 4.525131 11.313126 20 6 0 0.069113 6.385341 8.712504 21 6 0 -0.209304 6.270887 10.078625 22 6 0 0.686415 5.659970 10.934113 23 6 0 1.889791 5.153208 10.432596 24 6 0 2.181300 5.264741 9.070406 25 6 0 1.275657 5.875400 8.223224 26 6 0 0.192684 9.629690 2.811837 27 6 0 1.221287 9.171728 1.994937 28 6 0 1.317602 9.628076 0.693555 29 6 0 0.423877 10.533459 0.153334 30 6 0 -0.604506 11.000349 0.960154 31 6 0 -0.698090 10.542385 2.259010 32 1 0 4.029022 12.289381 4.960898 33 1 0 0.037779 12.824076 3.946371 34 1 0 0.992097 7.854255 5.328249 35 1 0 -2.085129 8.974999 4.125270 36 1 0 -2.727354 7.232207 8.981982 37 1 0 -1.127456 6.672793 10.482550 38 1 0 0.464588 5.578160 11.988069 39 1 0 3.110565 4.872111 8.684004 40 1 0 1.494813 5.956525 7.169168 41 1 0 1.937704 8.464925 2.381631 42 1 0 0.534340 10.864914 -0.868197 43 1 0 -1.329105 11.713525 0.596335 44 1 0 -0.907558 10.831521 5.209351 45 1 0 0.199081 9.921005 6.243255 46 1 0 -0.411937 6.452185 3.721634 47 1 0 -2.177898 6.517993 3.627592 48 1 0 -1.197596 7.387352 2.442094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849421 0.000000 3 F 8.626078 5.410560 0.000000 4 O 4.647108 4.215477 4.784505 0.000000 5 N 5.382576 3.402134 5.619260 3.012762 0.000000 6 N 6.201825 4.665813 5.725039 3.113897 1.348677 7 N 7.487713 4.499070 5.767108 4.818887 2.185701 8 N 2.551103 5.225473 7.390819 2.793793 4.523498 9 N 9.328389 12.568404 13.214894 9.002777 10.430034 10 C 7.364279 5.127087 5.782345 4.237913 2.077012 11 C 6.297100 3.288132 5.641159 4.141483 1.342585 12 C 3.966835 2.903845 5.893298 2.414969 1.442428 13 C 3.993454 2.856099 4.868940 1.405030 2.493534 14 C 2.844635 3.066384 5.789336 2.437343 3.822680 15 C 3.752978 3.991140 5.463763 2.909519 5.033117 16 C 1.731180 4.206370 7.104397 2.955994 4.301150 17 C 1.711879 6.243388 9.474353 4.990951 5.951694 18 C 2.538391 6.274991 8.760761 4.097608 5.467051 19 C 8.171609 11.458557 12.308446 7.974429 9.425866 20 C 3.975452 7.546951 9.488600 4.771179 6.242535 21 C 4.688220 8.631895 10.857696 6.108262 7.266819 22 C 6.059644 9.846539 11.669515 6.985014 8.200948 23 C 6.749052 10.107842 11.256795 6.767211 8.246023 24 C 6.283984 9.205635 9.944653 5.592335 7.362154 25 C 4.971890 7.896617 8.988665 4.459108 6.311331 26 C 5.204077 2.363748 3.615427 2.349601 2.869958 27 C 6.352214 3.613493 2.343365 2.640377 3.661737 28 C 7.503035 4.066538 1.344051 4.021511 4.603044 29 C 7.740856 3.611724 2.347415 4.930861 4.929700 30 C 6.833735 2.344130 3.602713 4.781158 4.368544 31 C 5.531122 1.355791 4.055043 3.669335 3.335055 32 H 8.283720 6.172526 6.164569 4.913724 3.115215 33 H 6.209132 2.657636 5.893417 4.682427 2.125889 34 H 4.138967 4.753356 5.717075 0.972583 3.451015 35 H 2.844842 2.359735 6.090077 3.348653 4.011428 36 H 2.442387 7.132677 10.547885 6.047980 6.851354 37 H 4.410499 8.649211 11.383126 6.625291 7.511849 38 H 6.753080 10.704956 12.721976 8.011768 9.059050 39 H 7.106781 9.642776 9.787895 5.758868 7.680105 40 H 4.915146 7.283425 7.967233 3.582047 5.776774 41 H 6.501312 4.497515 2.583741 2.248331 3.931152 42 H 8.764802 4.498138 2.587584 5.970552 5.889502 43 H 7.269772 2.557575 4.499266 5.745220 5.020776 44 H 3.696855 2.323762 6.411099 3.345479 2.051449 45 H 3.624887 3.890344 6.706626 2.569307 2.057692 46 H 4.223827 4.805371 5.409673 2.567285 5.213658 47 H 3.538358 4.576957 6.401357 3.903287 5.931511 48 H 4.648423 3.724864 4.678754 3.271759 5.180289 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850040 6.687977 0.000000 9 N 9.806784 12.012138 7.606828 0.000000 10 C 1.318929 1.355934 6.151917 10.862742 0.000000 11 C 2.201379 1.318640 5.760527 11.720560 2.082931 12 C 2.440271 3.587302 3.289164 9.910174 3.467998 13 C 3.198430 4.419635 2.953941 9.960779 4.224074 14 C 4.643621 5.818287 2.463278 10.008214 5.715131 15 C 5.691126 6.889032 3.133103 10.287438 6.726771 16 C 4.971670 6.463439 1.301527 8.865654 6.189011 17 C 6.463233 8.097407 2.300812 7.744390 7.715777 18 C 5.740606 7.617311 1.376348 6.843749 7.044899 19 C 8.882207 11.095543 6.465072 1.159408 9.992567 20 C 6.220206 8.288885 2.455740 5.377792 7.515541 21 C 7.228551 9.254328 3.729591 4.819511 8.481760 22 C 7.971377 10.079570 4.867788 3.501339 9.180503 23 C 7.830498 10.036558 5.070830 2.586425 9.011415 24 C 6.910854 9.155616 4.228669 3.501589 8.108461 25 C 6.047243 8.245345 2.849238 4.820646 7.316175 26 C 3.621680 4.165734 4.410021 11.310547 4.258850 27 C 4.001114 4.543235 5.167534 11.524634 4.470233 28 C 4.963520 4.962367 6.510216 12.848988 5.124955 29 C 5.550957 5.068483 7.178683 13.908856 5.573368 30 C 5.280617 4.723214 6.658417 13.740171 5.399289 31 C 4.366856 4.258944 5.336345 12.503181 4.762353 32 H 2.094521 2.144691 6.882800 10.891452 1.077437 33 H 3.224369 2.146985 6.088960 12.467952 3.140519 34 H 3.496996 5.416911 1.961614 8.143544 4.744191 35 H 5.063496 5.866864 3.314897 10.914437 6.006025 36 H 7.350786 8.954498 3.340548 7.705672 8.581752 37 H 7.624252 9.511533 4.075871 5.620152 8.857416 38 H 8.840889 10.899196 5.825713 3.483120 10.017853 39 H 7.088715 9.347366 4.861807 3.484106 8.220976 40 H 5.505124 7.690776 2.492027 5.632028 6.768380 41 H 3.954705 4.918569 4.919566 10.749634 4.542494 42 H 6.462335 5.754321 8.247158 14.916719 6.339181 43 H 6.035876 5.192084 7.413525 14.629956 6.057803 44 H 3.283717 3.899775 3.763681 10.633884 4.107066 45 H 2.618273 4.195341 2.695625 8.930981 3.814370 46 H 5.622663 7.074579 2.924663 9.531955 6.711082 47 H 6.652018 7.841442 3.442836 10.486259 7.718285 48 H 5.880087 6.795563 4.132831 11.228170 6.761252 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439154 1.547847 0.000000 14 C 4.696056 2.528905 1.560222 0.000000 15 C 5.866761 3.896899 2.549975 1.529058 0.000000 16 C 5.365719 2.892103 2.503823 1.499645 2.477762 17 C 7.054265 4.644506 4.772263 3.903892 4.682956 18 C 6.703049 4.263523 4.238446 3.656525 4.326032 19 C 10.730368 8.836032 8.881287 8.881458 9.192115 20 C 7.544402 5.242698 5.249887 4.912728 5.438200 21 C 8.531261 6.309927 6.508891 6.131036 6.725164 22 C 9.485367 7.381106 7.567883 7.321315 7.829434 23 C 9.563967 7.548674 7.585128 7.508339 7.869311 24 C 8.698367 6.686879 6.541523 6.558259 6.809012 25 C 7.652575 5.486706 5.287328 5.200092 5.508817 26 C 3.289501 2.527679 1.516853 2.516185 3.004275 27 C 4.022386 3.635818 2.525820 3.555063 3.568021 28 C 4.602926 4.770996 3.793498 4.696198 4.572134 29 C 4.614739 5.106152 4.334252 5.072554 5.081144 30 C 3.982062 4.384031 3.832056 4.406772 4.702411 31 C 3.266274 3.081950 2.546910 3.134033 3.707940 32 H 3.123128 4.454046 5.119065 6.635897 7.563724 33 H 1.077244 2.824390 3.702169 4.709047 5.898010 34 H 4.704320 2.636352 1.919525 2.479703 3.009578 35 H 4.634535 2.753613 2.157486 1.089612 2.153875 36 H 7.918917 5.584717 5.822011 4.936899 5.688629 37 H 8.707453 6.489364 6.815451 6.306803 7.009184 38 H 10.311660 8.253858 8.534831 8.253660 8.805327 39 H 9.001789 7.131162 6.870169 7.025384 7.144788 40 H 7.110115 4.980038 4.552569 4.566412 4.737493 41 H 4.530824 3.894654 2.722372 3.780399 3.654374 42 H 5.438125 6.153154 5.413603 6.115844 6.037400 43 H 4.437529 5.042204 4.676269 5.095358 5.453637 44 H 2.639342 1.086296 2.183238 2.663901 4.134574 45 H 3.272500 1.087351 2.157227 2.846407 4.213051 46 H 6.183491 4.174980 2.772043 2.157853 1.088361 47 H 6.752561 4.686186 3.498521 2.163478 1.088354 48 H 5.818309 4.236233 2.805394 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715939 6.598200 5.684344 0.000000 20 C 3.586474 2.530810 1.466033 4.218384 0.000000 21 C 4.714138 3.015062 2.496368 3.708435 1.398893 22 C 5.964673 4.392390 3.763910 2.446757 2.417182 23 C 6.305755 5.195479 4.257333 1.427017 2.791368 24 C 5.521169 4.938339 3.753446 2.446555 2.417678 25 C 4.140533 3.761287 2.479084 3.709155 1.398278 26 C 3.835224 6.192016 5.722830 10.258403 6.734905 27 C 4.828148 7.187974 6.530390 10.534591 7.363231 28 C 6.071596 8.466953 7.874990 11.877483 8.739428 29 C 6.522903 8.911626 8.507897 12.899057 9.517990 30 C 5.829130 8.135027 7.910540 12.682446 9.047154 31 C 4.500066 6.781975 6.560215 11.426555 7.714740 32 H 7.059069 8.501025 7.732356 10.104180 8.038229 33 H 5.474217 7.182864 7.017757 11.440548 8.010888 34 H 2.470604 4.214447 3.203802 7.088410 3.802998 35 H 2.117625 4.259870 4.326764 9.774130 5.691204 36 H 3.478433 1.076107 2.207416 6.598730 2.934285 37 H 4.825378 2.718522 2.721964 4.570572 2.155799 38 H 6.851486 5.050292 4.634635 2.667511 3.396655 39 H 6.157525 5.876036 4.619403 2.667716 3.397220 40 H 3.756284 4.032604 2.677011 4.580307 2.144386 41 H 4.848016 7.102747 6.268848 9.801696 6.920713 42 H 7.580099 9.971387 9.579906 13.921382 10.586447 43 H 6.474547 8.684556 8.601588 13.555198 9.809015 44 H 3.044667 4.662601 4.599654 9.535535 5.744083 45 H 2.631681 3.929775 3.455147 7.854417 4.314511 46 H 2.745165 4.782457 4.140534 8.473143 5.014446 47 H 2.699099 4.526517 4.395798 9.382152 5.560844 48 H 3.427872 5.713626 5.374995 10.150572 6.475077 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421629 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015570 9.053939 8.999724 7.885243 6.674627 27 C 8.706749 9.619117 9.369605 8.139314 7.047007 28 C 10.083734 11.000604 10.733162 9.484529 8.413100 29 C 10.820436 11.834062 11.694411 10.505337 9.356612 30 C 10.279616 11.387098 11.407793 10.316691 9.085830 31 C 8.923620 10.050485 10.126592 9.085127 7.826128 32 H 8.965311 9.528978 9.243417 8.345520 7.704735 33 H 8.978300 10.028643 10.214856 9.380510 8.252752 34 H 5.149417 6.027773 5.844302 4.703565 3.518119 35 H 6.802454 8.064194 8.377854 7.511511 6.139677 36 H 2.909869 4.235158 5.267309 5.289009 4.294268 37 H 1.080595 2.125993 3.378670 3.863240 3.393426 38 H 2.140088 1.080150 2.152042 3.399719 3.862673 39 H 3.863039 3.400031 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286566 9.087269 8.705620 7.418911 6.424030 42 H 11.894999 12.899965 12.734550 11.526069 10.397055 43 H 10.990455 12.148149 12.253616 11.212477 9.951781 44 H 6.707963 7.877728 8.206747 7.445658 6.197822 45 H 5.310386 6.355947 6.568178 5.796789 4.631006 46 H 6.362803 7.338517 7.212649 6.061705 4.842001 47 H 6.749240 7.894665 8.044676 7.085017 5.784445 48 H 7.780734 8.868356 8.852767 7.736727 6.467183 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425216 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390002 2.373276 2.711019 2.385951 1.380404 32 H 5.139057 5.138099 5.713542 6.260432 6.255968 33 H 3.393415 4.306789 4.736368 4.447824 3.557529 34 H 3.181754 3.591550 4.973206 5.854977 5.614918 35 H 2.709642 3.938199 4.876655 4.949767 4.038843 36 H 7.235001 8.256653 9.528897 9.938489 9.113458 37 H 8.326215 9.154281 10.513631 11.135712 10.472691 38 H 10.034544 10.646550 12.028944 12.830339 12.335235 39 H 8.101293 8.173109 9.470015 10.584965 10.536362 40 H 5.845855 6.097952 7.446157 8.444949 8.270379 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898793 4.197541 5.176102 5.236876 4.263335 45 H 3.443768 4.433343 5.668868 6.124767 5.451779 46 H 3.360035 3.611761 4.716657 5.485266 5.324345 47 H 3.995970 4.611110 5.522654 5.913009 5.448147 48 H 2.664145 3.038905 3.795320 4.214925 3.949893 31 32 33 34 35 31 C 0.000000 32 H 5.718197 0.000000 33 H 2.931690 4.152732 0.000000 34 H 4.416221 5.387782 5.245897 0.000000 35 H 2.804194 7.004731 4.399334 3.488918 0.000000 36 H 7.763604 9.348409 8.017004 5.250812 5.199753 37 H 9.098611 9.414030 9.050839 5.696945 6.828785 38 H 10.984077 10.350208 10.833022 7.057768 8.936620 39 H 9.377548 8.349909 9.752996 4.964089 8.038096 40 H 7.067432 7.169640 7.724806 2.691298 5.585024 41 H 3.358316 5.064849 5.006029 3.154306 4.414028 42 H 3.376734 6.944081 5.221586 6.904314 5.947110 43 H 2.129375 6.934735 3.784765 6.532454 4.530396 44 H 2.971866 5.153340 2.541468 3.533686 2.451240 45 H 4.131010 4.682104 3.705336 2.395322 3.255519 46 H 4.353262 7.438464 6.391694 2.553101 3.054028 47 H 4.500954 8.579771 6.691602 3.837538 2.508619 48 H 3.199572 7.595512 5.774684 3.652759 2.478189 36 37 38 39 40 36 H 0.000000 37 H 2.263697 0.000000 38 H 4.686248 2.449369 0.000000 39 H 6.303978 4.943485 4.291451 0.000000 40 H 4.768685 4.285771 4.942300 2.466036 0.000000 41 H 8.176002 8.844877 10.138400 7.348730 5.422982 42 H 10.993691 12.213718 13.901015 11.566987 9.466469 43 H 9.610224 11.098960 13.062605 11.485905 9.182576 44 H 5.522632 6.719375 8.685137 7.983301 5.777357 45 H 4.826415 5.502927 7.206503 6.318649 4.272393 46 H 5.800073 6.802252 8.358599 6.287271 3.970752 47 H 5.429686 6.936702 8.818367 7.499605 5.132915 48 H 6.718211 8.072450 9.857062 7.990503 5.625084 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657499 6.246341 4.715459 0.000000 45 H 4.478295 7.181652 6.118512 1.767101 0.000000 46 H 3.371579 6.436938 6.187923 4.651615 4.331816 47 H 4.720291 6.816457 6.074745 4.766786 4.906344 48 H 3.315860 5.104025 4.705305 4.427656 4.776917 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389116 0.0704132 0.0657428 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6401068044 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6002549740 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= -0.000040 -0.000004 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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 750. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1363 31. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 750. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 1301 829. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000111 0.000005685 0.000002134 2 9 0.000002859 0.000004353 0.000001981 3 9 -0.000002695 -0.000002386 -0.000001300 4 8 -0.000001192 -0.000001267 -0.000000495 5 7 0.000005020 -0.000000986 -0.000000142 6 7 0.000004799 -0.000003785 -0.000000691 7 7 0.000006924 -0.000003045 -0.000000174 8 7 -0.000001541 0.000001274 0.000000390 9 7 -0.000003691 -0.000007377 -0.000003340 10 6 0.000006220 -0.000005063 -0.000001070 11 6 0.000006291 -0.000000642 0.000000404 12 6 0.000003019 0.000000337 0.000000566 13 6 0.000000530 0.000000770 0.000000260 14 6 -0.000001182 0.000003172 0.000001193 15 6 -0.000004026 0.000003405 0.000000877 16 6 -0.000000948 0.000003000 0.000001072 17 6 -0.000000249 0.000003984 0.000001484 18 6 -0.000001061 0.000001657 0.000000457 19 6 -0.000003136 -0.000005943 -0.000002620 20 6 -0.000001651 -0.000000208 -0.000000245 21 6 -0.000000858 -0.000000063 -0.000000125 22 6 -0.000001346 -0.000001840 -0.000000960 23 6 -0.000002737 -0.000003929 -0.000001884 24 6 -0.000003500 -0.000004208 -0.000002060 25 6 -0.000002778 -0.000002414 -0.000001244 26 6 0.000000203 0.000000918 0.000000300 27 6 -0.000001196 -0.000000867 -0.000000509 28 6 -0.000001377 -0.000000778 -0.000000283 29 6 -0.000000049 0.000001093 0.000000307 30 6 0.000001400 0.000002741 0.000001169 31 6 0.000001427 0.000002596 0.000001207 32 1 0.000006608 -0.000006617 -0.000001762 33 1 0.000006879 0.000000813 0.000001228 34 1 -0.000001289 -0.000001129 -0.000000674 35 1 -0.000000159 0.000004738 0.000001817 36 1 0.000000133 0.000004826 0.000001922 37 1 0.000000145 0.000001595 0.000000631 38 1 -0.000000796 -0.000001696 -0.000000730 39 1 -0.000004421 -0.000005826 -0.000002791 40 1 -0.000003506 -0.000002535 -0.000001375 41 1 -0.000002325 -0.000002189 -0.000001178 42 1 -0.000000178 0.000001066 0.000000389 43 1 0.000002400 0.000004153 0.000001904 44 1 0.000003976 0.000002287 0.000001359 45 1 0.000003156 0.000000100 0.000000434 46 1 -0.000005042 0.000001758 0.000000056 47 1 -0.000004968 0.000005001 0.000001299 48 1 -0.000004206 0.000003474 0.000000809 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007377 RMS 0.000002783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000329 RMS 0.000000077 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= -4.00D-11 DEPred=-2.93D-11 R= 1.36D+00 Trust test= 1.36D+00 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-1.01023685D-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= 2.18302821D-03 Quartic linear search produced a step of -0.19786. Iteration 1 RMS(Cart)= 0.00001232 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 -0.00000 0.00000 -0.00000 -0.00000 3.27146 R2 3.23498 -0.00000 0.00000 0.00000 0.00000 3.23498 R3 2.56207 0.00000 0.00000 0.00000 0.00000 2.56207 R4 2.53989 0.00000 0.00000 -0.00000 -0.00000 2.53989 R5 2.65512 -0.00000 -0.00000 -0.00000 -0.00000 2.65512 R6 1.83792 -0.00000 -0.00000 -0.00000 -0.00000 1.83791 R7 2.54863 0.00000 0.00000 0.00000 0.00000 2.54863 R8 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R9 2.72579 0.00000 0.00000 0.00000 0.00000 2.72579 R10 2.49241 -0.00000 -0.00000 -0.00000 -0.00000 2.49241 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49187 -0.00000 -0.00000 -0.00000 -0.00000 2.49187 R13 2.45953 0.00000 -0.00000 0.00000 0.00000 2.45953 R14 2.60092 -0.00000 -0.00000 -0.00000 -0.00000 2.60092 R15 2.19096 -0.00000 -0.00000 -0.00000 -0.00000 2.19096 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03570 -0.00000 -0.00000 -0.00000 -0.00000 2.03570 R18 2.92501 -0.00000 -0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05480 0.00000 0.00000 -0.00000 0.00000 2.05480 R21 2.94839 0.00000 0.00000 0.00000 0.00000 2.94839 R22 2.86644 0.00000 -0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 -0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 0.00000 -0.00000 -0.00000 -0.00000 2.83392 R25 2.05907 0.00000 0.00000 0.00000 0.00000 2.05907 R26 2.05670 -0.00000 -0.00000 -0.00000 -0.00000 2.05670 R27 2.05669 0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58397 -0.00000 0.00000 -0.00000 -0.00000 2.58397 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 -0.00000 -0.00000 -0.00000 -0.00000 2.77040 R32 2.69667 0.00000 0.00000 -0.00000 -0.00000 2.69667 R33 2.64352 -0.00000 -0.00000 -0.00000 -0.00000 2.64352 R34 2.64236 0.00000 0.00000 0.00000 0.00000 2.64236 R35 2.60987 -0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64321 -0.00000 -0.00000 -0.00000 -0.00000 2.64321 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64087 -0.00000 0.00000 -0.00000 0.00000 2.64087 R40 2.61221 -0.00000 -0.00000 -0.00000 -0.00000 2.61221 R41 2.04143 0.00000 0.00000 -0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62874 0.00000 0.00000 0.00000 0.00000 2.62874 R44 2.62672 0.00000 0.00000 0.00000 0.00000 2.62672 R45 2.61242 -0.00000 -0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 -0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 -0.00000 -0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 -0.00000 0.00000 0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 -0.00000 -0.00000 -0.00000 -0.00000 1.56208 A2 1.85433 0.00000 0.00000 0.00000 0.00000 1.85433 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12737 0.00000 0.00000 0.00000 0.00000 2.12737 A5 2.23743 -0.00000 -0.00000 -0.00000 -0.00000 2.23743 A6 1.78478 -0.00000 -0.00000 -0.00000 -0.00000 1.78478 A7 1.78531 0.00000 0.00000 0.00000 0.00000 1.78531 A8 1.95806 -0.00000 -0.00000 -0.00000 -0.00000 1.95806 A9 2.01154 0.00000 0.00000 0.00000 0.00000 2.01154 A10 2.12122 0.00000 0.00000 -0.00000 0.00000 2.12122 A11 2.15040 -0.00000 -0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 -0.00000 -0.00000 -0.00000 -0.00000 1.92736 A13 2.13894 0.00000 0.00000 -0.00000 -0.00000 2.13894 A14 2.21680 0.00000 0.00000 0.00000 0.00000 2.21680 A15 1.97138 0.00000 0.00000 0.00000 0.00000 1.97138 A16 1.87805 -0.00000 -0.00000 0.00000 0.00000 1.87805 A17 1.88557 -0.00000 0.00000 -0.00000 -0.00000 1.88557 A18 1.93271 -0.00000 -0.00000 0.00000 0.00000 1.93271 A19 1.89600 -0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89846 0.00000 -0.00000 0.00000 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-0.00000 0.00000 0.00000 0.00536 D101 3.13376 0.00000 0.00000 -0.00000 0.00000 3.13376 D102 -0.00917 0.00000 0.00000 -0.00000 0.00000 -0.00917 D103 -0.00150 -0.00000 -0.00000 0.00000 0.00000 -0.00150 D104 3.13876 -0.00000 -0.00000 0.00000 0.00000 3.13876 D105 0.02865 0.00000 -0.00000 0.00000 0.00000 0.02865 D106 -3.13394 -0.00000 -0.00000 0.00000 -0.00000 -3.13394 D107 -3.11940 0.00000 0.00000 0.00000 0.00000 -3.11940 D108 0.00120 0.00000 0.00000 -0.00000 -0.00000 0.00120 D109 3.14133 -0.00000 -0.00000 -0.00000 -0.00000 3.14133 D110 -0.00129 0.00000 0.00000 -0.00000 0.00000 -0.00129 D111 0.00109 0.00000 0.00000 -0.00000 0.00000 0.00109 D112 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D113 -3.13827 0.00000 0.00000 -0.00000 -0.00000 -3.13827 D114 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D115 0.00435 -0.00000 -0.00000 -0.00000 -0.00000 0.00435 D116 -3.14157 -0.00000 -0.00000 -0.00000 -0.00000 -3.14157 D117 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D118 3.13423 -0.00000 0.00000 0.00000 0.00000 3.13423 D119 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D120 -0.00298 -0.00000 -0.00000 -0.00000 -0.00000 -0.00298 D121 3.12265 -0.00000 0.00000 -0.00000 -0.00000 3.12265 D122 0.00187 0.00000 -0.00000 0.00000 0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13695 0.00000 -0.00000 0.00000 0.00000 -3.13695 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-9.406561D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902566 8.103152 6.706895 2 9 0 -1.698142 11.030773 3.033311 3 9 0 2.321045 9.169913 -0.074338 4 8 0 1.177341 8.315349 4.492187 5 7 0 1.079674 11.286615 4.980826 6 7 0 2.365386 11.070311 5.325911 7 7 0 2.158785 13.024902 4.211956 8 7 0 -0.480473 7.326290 6.511768 9 7 0 3.576962 4.014966 12.028669 10 6 0 2.968352 12.140013 4.844514 11 6 0 0.977452 12.448225 4.315434 12 6 0 0.046906 10.313785 5.240811 13 6 0 0.063486 9.133612 4.239441 14 6 0 -1.258094 8.319205 4.395838 15 6 0 -1.262408 7.089521 3.487062 16 6 0 -1.427849 7.895335 5.824282 17 6 0 -2.170513 7.374865 8.072261 18 6 0 -0.877184 7.027856 7.795470 19 6 0 2.820685 4.525135 11.313128 20 6 0 0.069115 6.385342 8.712502 21 6 0 -0.209294 6.270908 10.078626 22 6 0 0.686424 5.659992 10.934115 23 6 0 1.889791 5.153211 10.432596 24 6 0 2.181292 5.264724 9.070403 25 6 0 1.275650 5.875383 8.223220 26 6 0 0.192683 9.629690 2.811835 27 6 0 1.221287 9.171732 1.994934 28 6 0 1.317603 9.628083 0.693553 29 6 0 0.423878 10.533467 0.153334 30 6 0 -0.604506 11.000354 0.960154 31 6 0 -0.698091 10.542386 2.259009 32 1 0 4.029017 12.289381 4.960918 33 1 0 0.037777 12.824070 3.946376 34 1 0 0.992098 7.854250 5.328243 35 1 0 -2.085129 8.974992 4.125265 36 1 0 -2.727347 7.232222 8.981984 37 1 0 -1.127439 6.672830 10.482553 38 1 0 0.464604 5.578199 11.988074 39 1 0 3.110550 4.872079 8.684000 40 1 0 1.494800 5.956493 7.169161 41 1 0 1.937705 8.464928 2.381626 42 1 0 0.534341 10.864925 -0.868196 43 1 0 -1.329106 11.713530 0.596337 44 1 0 -0.907562 10.831513 5.209352 45 1 0 0.199077 9.920994 6.243254 46 1 0 -0.411932 6.452182 3.721626 47 1 0 -2.177893 6.517984 3.627588 48 1 0 -1.197596 7.387347 2.442088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849414 0.000000 3 F 8.626078 5.410560 0.000000 4 O 4.647107 4.215478 4.784506 0.000000 5 N 5.382563 3.402136 5.619262 3.012760 0.000000 6 N 6.201812 4.665817 5.725048 3.113898 1.348677 7 N 7.487698 4.499071 5.767112 4.818885 2.185700 8 N 2.551103 5.225474 7.390822 2.793795 4.523496 9 N 9.328388 12.568402 13.214900 9.002779 10.430025 10 C 7.364264 5.127089 5.782353 4.237913 2.077012 11 C 6.297086 3.288133 5.641159 4.141481 1.342585 12 C 3.966823 2.903846 5.893299 2.414968 1.442428 13 C 3.993450 2.856100 4.868940 1.405029 2.493534 14 C 2.844635 3.066386 5.789337 2.437344 3.822681 15 C 3.752984 3.991144 5.463766 2.909520 5.033118 16 C 1.731179 4.206370 7.104399 2.955995 4.301147 17 C 1.711879 6.243382 9.474354 4.990949 5.951678 18 C 2.538391 6.274988 8.760763 4.097608 5.467041 19 C 8.171609 11.458555 12.308452 7.974430 9.425857 20 C 3.975452 7.546949 9.488603 4.771179 6.242525 21 C 4.688219 8.631885 10.857695 6.108256 7.266796 22 C 6.059643 9.846530 11.669515 6.985010 8.200926 23 C 6.749051 10.107840 11.256800 6.767212 8.246013 24 C 6.283984 9.205640 9.944663 5.592342 7.362158 25 C 4.971890 7.896622 8.988674 4.459115 6.311336 26 C 5.204073 2.363749 3.615427 2.349602 2.869960 27 C 6.352213 3.613493 2.343365 2.640378 3.661739 28 C 7.503034 4.066538 1.344051 4.021512 4.603047 29 C 7.740854 3.611724 2.347415 4.930862 4.929703 30 C 6.833731 2.344130 3.602712 4.781159 4.368547 31 C 5.531117 1.355791 4.055043 3.669335 3.335057 32 H 8.283706 6.172529 6.164580 4.913725 3.115215 33 H 6.209118 2.657633 5.893413 4.682422 2.125889 34 H 4.138966 4.753358 5.717076 0.972583 3.451014 35 H 2.844841 2.359737 6.090077 3.348653 4.011429 36 H 2.442387 7.132669 10.547886 6.047978 6.851334 37 H 4.410498 8.649195 11.383120 6.625282 7.511815 38 H 6.753079 10.704944 12.721973 8.011761 9.059021 39 H 7.106781 9.642785 9.787910 5.758879 7.680118 40 H 4.915146 7.283437 7.967248 3.582063 5.776794 41 H 6.501312 4.497515 2.583740 2.248332 3.931154 42 H 8.764800 4.498138 2.587584 5.970553 5.889505 43 H 7.269768 2.557575 4.499266 5.745221 5.020778 44 H 3.696840 2.323763 6.411099 3.345478 2.051450 45 H 3.624873 3.890345 6.706627 2.569305 2.057692 46 H 4.223836 4.805373 5.409674 2.567285 5.213657 47 H 3.538367 4.576963 6.401362 3.903288 5.931512 48 H 4.648427 3.724869 4.678759 3.271762 5.180293 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850038 6.687974 0.000000 9 N 9.806772 12.012126 7.606828 0.000000 10 C 1.318929 1.355934 6.151915 10.862729 0.000000 11 C 2.201380 1.318640 5.760525 11.720551 2.082932 12 C 2.440272 3.587302 3.289163 9.910168 3.467998 13 C 3.198432 4.419635 2.953942 9.960779 4.224075 14 C 4.643623 5.818287 2.463277 10.008214 5.715132 15 C 5.691129 6.889034 3.133102 10.287441 6.726773 16 C 4.971668 6.463435 1.301527 8.865654 6.189008 17 C 6.463215 8.097389 2.300812 7.744388 7.715758 18 C 5.740595 7.617299 1.376348 6.843749 7.044887 19 C 8.882195 11.095530 6.465072 1.159408 9.992554 20 C 6.220193 8.288872 2.455740 5.377791 7.515527 21 C 7.228523 9.254299 3.729590 4.819511 8.481731 22 C 7.971350 10.079543 4.867787 3.501338 9.180474 23 C 7.830485 10.036546 5.070830 2.586425 9.011401 24 C 6.910857 9.155620 4.228670 3.501589 8.108464 25 C 6.047248 8.245350 2.849239 4.820646 7.316180 26 C 3.621686 4.165736 4.410023 11.310548 4.258855 27 C 4.001122 4.543238 5.167537 11.524638 4.470239 28 C 4.963528 4.962371 6.510219 12.848993 5.124962 29 C 5.550965 5.068487 7.178685 13.908859 5.573375 30 C 5.280624 4.723218 6.658419 13.740172 5.399295 31 C 4.366862 4.258947 5.336346 12.503181 4.762358 32 H 2.094521 2.144691 6.882798 10.891438 1.077437 33 H 3.224369 2.146985 6.088958 12.467943 3.140519 34 H 3.496995 5.416909 1.961616 8.143545 4.744190 35 H 5.063497 5.866864 3.314897 10.914437 6.006027 36 H 7.350764 8.954474 3.340548 7.705669 8.581729 37 H 7.624213 9.511492 4.075869 5.620152 8.857374 38 H 8.840854 10.899159 5.825712 3.483119 10.017815 39 H 7.088731 9.347382 4.861809 3.484106 8.220993 40 H 5.505146 7.690797 2.492029 5.632028 6.768402 41 H 3.954712 4.918572 4.919569 10.749640 4.542499 42 H 6.462343 5.754325 8.247161 14.916723 6.339189 43 H 6.035882 5.192088 7.413527 14.629956 6.057808 44 H 3.283717 3.899774 3.763679 10.633877 4.107066 45 H 2.618271 4.195340 2.695622 8.930974 3.814368 46 H 5.622664 7.074579 2.924663 9.531960 6.711082 47 H 6.652020 7.841444 3.442832 10.486259 7.718287 48 H 5.880094 6.795569 4.132831 11.228174 6.761258 11 12 13 14 15 11 C 0.000000 12 C 2.505608 0.000000 13 C 3.439153 1.547846 0.000000 14 C 4.696056 2.528904 1.560222 0.000000 15 C 5.866761 3.896899 2.549976 1.529058 0.000000 16 C 5.365716 2.892100 2.503824 1.499645 2.477763 17 C 7.054249 4.644493 4.772259 3.903892 4.682962 18 C 6.703039 4.263514 4.238444 3.656524 4.326035 19 C 10.730358 8.836026 8.881286 8.881458 9.192117 20 C 7.544391 5.242690 5.249885 4.912728 5.438202 21 C 8.531236 6.309909 6.508884 6.131034 6.725169 22 C 9.485344 7.381090 7.567876 7.321314 7.829438 23 C 9.563957 7.548668 7.585127 7.508339 7.869314 24 C 8.698370 6.686882 6.541528 6.558261 6.809012 25 C 7.652580 5.486711 5.287333 5.200094 5.508817 26 C 3.289501 2.527680 1.516853 2.516186 3.004277 27 C 4.022386 3.635819 2.525820 3.555063 3.568023 28 C 4.602926 4.770997 3.793498 4.696199 4.572138 29 C 4.614740 5.106152 4.334252 5.072556 5.081148 30 C 3.982063 4.384032 3.832057 4.406774 4.702415 31 C 3.266275 3.081951 2.546910 3.134035 3.707944 32 H 3.123128 4.454046 5.119067 6.635899 7.563728 33 H 1.077243 2.824389 3.702166 4.709045 5.898009 34 H 4.704318 2.636351 1.919525 2.479703 3.009577 35 H 4.634536 2.753613 2.157486 1.089612 2.153875 36 H 7.918897 5.584702 5.822006 4.936899 5.688636 37 H 8.707417 6.489337 6.815438 6.306799 7.009190 38 H 10.311629 8.253836 8.534822 8.253657 8.805332 39 H 9.001803 7.131173 6.870179 7.025387 7.144786 40 H 7.110134 4.980053 4.552582 4.566416 4.737489 41 H 4.530823 3.894655 2.722372 3.780399 3.654375 42 H 5.438125 6.153155 5.413604 6.115846 6.037405 43 H 4.437530 5.042205 4.676269 5.095360 5.453641 44 H 2.639342 1.086296 2.183238 2.663901 4.134574 45 H 3.272500 1.087351 2.157226 2.846405 4.213048 46 H 6.183489 4.174978 2.772043 2.157853 1.088361 47 H 6.752562 4.686185 3.498521 2.163478 1.088354 48 H 5.818312 4.236234 2.805396 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715939 6.598199 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714136 3.015062 2.496367 3.708435 1.398893 22 C 5.964672 4.392390 3.763910 2.446757 2.417182 23 C 6.305755 5.195478 4.257332 1.427017 2.791368 24 C 5.521169 4.938338 3.753446 2.446555 2.417678 25 C 4.140534 3.761286 2.479084 3.709155 1.398279 26 C 3.835225 6.192013 5.722829 10.258404 6.734905 27 C 4.828149 7.187973 6.530391 10.534594 7.363233 28 C 6.071598 8.466952 7.874991 11.877487 8.739429 29 C 6.522905 8.911624 8.507897 12.899059 9.517991 30 C 5.829131 8.135024 7.910539 12.682446 9.047154 31 C 4.500066 6.781970 6.560213 11.426555 7.714738 32 H 7.059067 8.501006 7.732344 10.104166 8.038215 33 H 5.474214 7.182849 7.017747 11.440539 8.010878 34 H 2.470605 4.214446 3.203802 7.088412 3.802998 35 H 2.117625 4.259869 4.326763 9.774130 5.691204 36 H 3.478433 1.076107 2.207416 6.598727 2.934284 37 H 4.825376 2.718522 2.721964 4.570572 2.155799 38 H 6.851484 5.050291 4.634634 2.667511 3.396655 39 H 6.157526 5.876035 4.619403 2.667716 3.397220 40 H 3.756286 4.032603 2.677011 4.580307 2.144386 41 H 4.848018 7.102748 6.268850 9.801701 6.920715 42 H 7.580100 9.971386 9.579907 13.921385 10.586448 43 H 6.474548 8.684551 8.601586 13.555198 9.809013 44 H 3.044663 4.662586 4.599645 9.535528 5.744074 45 H 2.631676 3.929758 3.455135 7.854409 4.314500 46 H 2.745167 4.782466 4.140539 8.473147 5.014451 47 H 2.699098 4.526524 4.395800 9.382151 5.560845 48 H 3.427872 5.713631 5.374997 10.150576 6.475080 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421629 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015564 9.053934 8.999725 7.885250 6.674634 27 C 8.706746 9.619114 9.369608 8.139323 7.047015 28 C 10.083731 11.000602 10.733165 9.484538 8.413109 29 C 10.820431 11.834058 11.694413 10.505345 9.356619 30 C 10.279609 11.387092 11.407793 10.316697 9.085837 31 C 8.923612 10.050478 10.126592 9.085133 7.826134 32 H 8.965280 9.528946 9.243402 8.345524 7.704741 33 H 8.978278 10.028622 10.214847 9.380513 8.252756 34 H 5.149413 6.027770 5.844303 4.703571 3.518126 35 H 6.802451 8.064191 8.377854 7.511513 6.139679 36 H 2.909869 4.235157 5.267307 5.289007 4.294266 37 H 1.080595 2.125993 3.378670 3.863240 3.393426 38 H 2.140088 1.080150 2.152042 3.399719 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286564 9.087268 8.705624 7.418920 6.424040 42 H 11.894995 12.899962 12.734553 11.526077 10.397063 43 H 10.990447 12.148142 12.253615 11.212483 9.951787 44 H 6.707945 7.877711 8.206739 7.445661 6.197825 45 H 5.310364 6.355928 6.568170 5.796791 4.631009 46 H 6.362812 7.338526 7.212654 6.061706 4.842002 47 H 6.749246 7.894670 8.044676 7.085012 5.784439 48 H 7.780738 8.868360 8.852771 7.736729 6.467184 26 27 28 29 30 26 C 0.000000 27 C 1.391072 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425216 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390003 2.373276 2.711019 2.385951 1.380404 32 H 5.139063 5.138107 5.713552 6.260441 6.255976 33 H 3.393411 4.306785 4.736364 4.447820 3.557525 34 H 3.181755 3.591551 4.973207 5.854978 5.614919 35 H 2.709642 3.938199 4.876655 4.949767 4.038844 36 H 7.234997 8.256651 9.528896 9.938486 9.113453 37 H 8.326203 9.154272 10.513622 11.135702 10.472678 38 H 10.034535 10.646545 12.028939 12.830332 12.335225 39 H 8.101304 8.173122 9.470029 10.584979 10.536374 40 H 5.845869 6.097967 7.446171 8.444963 8.270392 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898794 4.197542 5.176103 5.236877 4.263335 45 H 3.443768 4.433343 5.668869 6.124768 5.451780 46 H 3.360036 3.611762 4.716658 5.485269 5.324347 47 H 3.995973 4.611113 5.522659 5.913015 5.448154 48 H 2.664150 3.038910 3.795326 4.214931 3.949899 31 32 33 34 35 31 C 0.000000 32 H 5.718203 0.000000 33 H 2.931687 4.152732 0.000000 34 H 4.416221 5.387782 5.245894 0.000000 35 H 2.804195 7.004732 4.399333 3.488918 0.000000 36 H 7.763599 9.348385 8.016984 5.250811 5.199752 37 H 9.098597 9.413986 9.050806 5.696938 6.828780 38 H 10.984067 10.350167 10.832994 7.057763 8.936617 39 H 9.377559 8.349927 9.753008 4.964099 8.038099 40 H 7.067445 7.169664 7.724822 2.691314 5.585028 41 H 3.358316 5.064857 5.006025 3.154307 4.414028 42 H 3.376734 6.944091 5.221583 6.904315 5.947111 43 H 2.129375 6.934742 3.784762 6.532455 4.530397 44 H 2.971867 5.153339 2.541468 3.533686 2.451240 45 H 4.131010 4.682103 3.705337 2.395320 3.255518 46 H 4.353263 7.438466 6.391691 2.553099 3.054028 47 H 4.500959 8.579774 6.691602 3.837536 2.508620 48 H 3.199577 7.595520 5.774685 3.652759 2.478188 36 37 38 39 40 36 H 0.000000 37 H 2.263698 0.000000 38 H 4.686248 2.449370 0.000000 39 H 6.303976 4.943485 4.291451 0.000000 40 H 4.768683 4.285771 4.942301 2.466037 0.000000 41 H 8.176002 8.844871 10.138397 7.348744 5.422998 42 H 10.993689 12.213708 13.901008 11.567000 9.466483 43 H 9.610218 11.098945 13.062594 11.485916 9.182589 44 H 5.522615 6.719348 8.685115 7.983310 5.777371 45 H 4.826396 5.502896 7.206479 6.318659 4.272408 46 H 5.800084 6.802262 8.358609 6.287270 3.970747 47 H 5.429696 6.936712 8.818374 7.499596 5.132903 48 H 6.718217 8.072455 9.857068 7.990504 5.625083 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657499 6.246342 4.715460 0.000000 45 H 4.478295 7.181652 6.118513 1.767101 0.000000 46 H 3.371579 6.436941 6.187926 4.651614 4.331813 47 H 4.720292 6.816464 6.074752 4.766786 4.906340 48 H 3.315864 5.104032 4.705311 4.427657 4.776916 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389117 0.0704132 0.0657429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6402595198 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6004076903 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= 0.000011 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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1665. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 3400 3324. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1665. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3141 1760. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000097 0.000005679 0.000002201 2 9 0.000002901 0.000004246 0.000002004 3 9 -0.000002674 -0.000002414 -0.000001290 4 8 -0.000001098 -0.000001415 -0.000000710 5 7 0.000004613 -0.000001487 0.000000112 6 7 0.000004448 -0.000003630 -0.000001107 7 7 0.000007666 -0.000003117 -0.000000351 8 7 -0.000001503 0.000001319 0.000000313 9 7 -0.000003684 -0.000007389 -0.000003366 10 6 0.000006236 -0.000004490 -0.000000972 11 6 0.000006374 -0.000000947 0.000000682 12 6 0.000003084 0.000000584 0.000000613 13 6 0.000000330 0.000000856 0.000000383 14 6 -0.000001221 0.000003141 0.000001024 15 6 -0.000004000 0.000003446 0.000000838 16 6 -0.000000733 0.000003115 0.000001107 17 6 -0.000000343 0.000003967 0.000001510 18 6 -0.000001058 0.000001730 0.000000480 19 6 -0.000003048 -0.000005985 -0.000002496 20 6 -0.000001610 -0.000000283 -0.000000296 21 6 -0.000000873 -0.000000003 -0.000000122 22 6 -0.000001445 -0.000001871 -0.000000879 23 6 -0.000002726 -0.000003940 -0.000001885 24 6 -0.000003414 -0.000004171 -0.000002110 25 6 -0.000002953 -0.000002366 -0.000001294 26 6 0.000000092 0.000000871 0.000000415 27 6 -0.000001233 -0.000000856 -0.000000474 28 6 -0.000001402 -0.000000686 -0.000000392 29 6 -0.000000052 0.000001034 0.000000353 30 6 0.000001411 0.000002709 0.000001224 31 6 0.000001463 0.000002615 0.000001241 32 1 0.000006519 -0.000006639 -0.000001772 33 1 0.000006752 0.000000898 0.000001147 34 1 -0.000001305 -0.000001157 -0.000000604 35 1 -0.000000150 0.000004727 0.000001791 36 1 0.000000123 0.000004796 0.000001848 37 1 0.000000161 0.000001535 0.000000616 38 1 -0.000000794 -0.000001728 -0.000000742 39 1 -0.000004389 -0.000005819 -0.000002783 40 1 -0.000003490 -0.000002501 -0.000001382 41 1 -0.000002256 -0.000002256 -0.000001137 42 1 -0.000000179 0.000001057 0.000000403 43 1 0.000002402 0.000004150 0.000001903 44 1 0.000004015 0.000002300 0.000001358 45 1 0.000003133 0.000000146 0.000000417 46 1 -0.000005025 0.000001740 0.000000078 47 1 -0.000004975 0.000005012 0.000001287 48 1 -0.000004189 0.000003478 0.000000817 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007666 RMS 0.000002781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000222 RMS 0.000000042 Search for a local minimum. Step number 133 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 133 DE= -1.73D-11 DEPred=-9.41D-12 R= 1.84D+00 Trust test= 1.84D+00 RLast= 3.32D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-2.32790176D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18302826D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001788 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 0.00000 0.00000 0.00000 0.00000 3.27146 R2 3.23498 -0.00000 0.00000 -0.00000 -0.00000 3.23498 R3 2.56207 -0.00000 0.00000 -0.00000 -0.00000 2.56207 R4 2.53989 0.00000 0.00000 0.00000 0.00000 2.53989 R5 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R6 1.83791 -0.00000 0.00000 -0.00000 -0.00000 1.83791 R7 2.54863 -0.00000 0.00000 -0.00000 -0.00000 2.54863 R8 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R9 2.72579 -0.00000 0.00000 0.00000 0.00000 2.72579 R10 2.49241 0.00000 0.00000 0.00000 0.00000 2.49241 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49187 0.00000 0.00000 0.00000 0.00000 2.49187 R13 2.45953 -0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19096 -0.00000 0.00000 -0.00000 -0.00000 2.19096 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92501 -0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05480 -0.00000 0.00000 0.00000 0.00000 2.05480 R21 2.94839 0.00000 0.00000 -0.00000 -0.00000 2.94839 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 -0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05907 0.00000 0.00000 0.00000 0.00000 2.05907 R26 2.05670 0.00000 0.00000 0.00000 0.00000 2.05670 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58397 0.00000 0.00000 0.00000 0.00000 2.58397 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69667 0.00000 0.00000 0.00000 0.00000 2.69667 R33 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R34 2.64236 -0.00000 0.00000 -0.00000 -0.00000 2.64236 R35 2.60987 0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64087 0.00000 0.00000 0.00000 0.00000 2.64087 R40 2.61221 0.00000 0.00000 0.00000 0.00000 2.61221 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62874 0.00000 0.00000 -0.00000 -0.00000 2.62874 R44 2.62672 -0.00000 0.00000 -0.00000 -0.00000 2.62672 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 -0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85433 0.00000 0.00000 -0.00000 -0.00000 1.85433 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12737 0.00000 0.00000 0.00000 0.00000 2.12737 A5 2.23743 0.00000 0.00000 0.00000 0.00000 2.23743 A6 1.78478 0.00000 0.00000 0.00000 0.00000 1.78478 A7 1.78531 -0.00000 0.00000 -0.00000 -0.00000 1.78531 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01154 -0.00000 0.00000 -0.00000 -0.00000 2.01154 A10 2.12122 0.00000 0.00000 0.00000 0.00000 2.12122 A11 2.15040 0.00000 0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13894 -0.00000 0.00000 0.00000 0.00000 2.13894 A14 2.21680 -0.00000 0.00000 -0.00000 -0.00000 2.21680 A15 1.97138 -0.00000 0.00000 -0.00000 -0.00000 1.97138 A16 1.87805 0.00000 0.00000 -0.00000 -0.00000 1.87805 A17 1.88557 0.00000 0.00000 0.00000 0.00000 1.88557 A18 1.93271 0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.89600 0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89846 -0.00000 0.00000 -0.00000 -0.00000 1.89846 A21 1.91363 0.00000 0.00000 0.00000 0.00000 1.91363 A22 1.92782 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A23 1.86737 -0.00000 0.00000 -0.00000 -0.00000 1.86737 A24 1.90082 0.00000 0.00000 0.00000 0.00000 1.90082 A25 1.93953 -0.00000 0.00000 -0.00000 -0.00000 1.93953 A26 1.91474 -0.00000 0.00000 0.00000 0.00000 1.91474 A27 1.94185 -0.00000 0.00000 -0.00000 -0.00000 1.94185 A28 1.91654 0.00000 0.00000 0.00000 0.00000 1.91654 A29 1.87955 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91611 -0.00000 0.00000 -0.00000 -0.00000 1.91611 A31 1.91165 0.00000 0.00000 -0.00000 -0.00000 1.91165 A32 1.89729 0.00000 0.00000 0.00000 0.00000 1.89729 A33 1.91840 -0.00000 0.00000 0.00000 0.00000 1.91840 A34 1.92619 0.00000 0.00000 0.00000 0.00000 1.92619 A35 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A36 1.89860 -0.00000 0.00000 -0.00000 -0.00000 1.89860 A37 1.89715 -0.00000 0.00000 -0.00000 -0.00000 1.89715 A38 1.89412 -0.00000 0.00000 -0.00000 -0.00000 1.89412 A39 1.98586 0.00000 0.00000 -0.00000 -0.00000 1.98586 A40 2.15092 -0.00000 0.00000 -0.00000 -0.00000 2.15092 A41 2.14637 0.00000 0.00000 0.00000 0.00000 2.14637 A42 1.92942 -0.00000 0.00000 0.00000 0.00000 1.92942 A43 2.10526 0.00000 0.00000 0.00000 0.00000 2.10526 A44 2.24839 0.00000 0.00000 -0.00000 -0.00000 2.24839 A45 1.98930 -0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08563 -0.00000 0.00000 0.00000 0.00000 2.08563 A47 2.20822 0.00000 0.00000 -0.00000 -0.00000 2.20822 A48 2.11560 0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.09200 -0.00000 0.00000 0.00000 0.00000 2.09200 A50 2.07558 0.00000 0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09869 0.00000 0.00000 0.00000 0.00000 2.09869 A53 2.07607 -0.00000 0.00000 -0.00000 -0.00000 2.07607 A54 2.08995 -0.00000 0.00000 0.00000 0.00000 2.08995 A55 2.09985 0.00000 0.00000 0.00000 0.00000 2.09985 A56 2.09336 -0.00000 0.00000 -0.00000 -0.00000 2.09336 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09498 0.00000 0.00000 0.00000 0.00000 2.09498 A59 2.09444 -0.00000 0.00000 -0.00000 -0.00000 2.09444 A60 2.08976 -0.00000 0.00000 0.00000 0.00000 2.08976 A61 2.09333 -0.00000 0.00000 -0.00000 -0.00000 2.09333 A62 2.10009 0.00000 0.00000 -0.00000 -0.00000 2.10009 A63 2.10828 0.00000 0.00000 0.00000 0.00000 2.10828 A64 2.08217 -0.00000 0.00000 0.00000 0.00000 2.08217 A65 2.09272 -0.00000 0.00000 -0.00000 -0.00000 2.09272 A66 2.10367 -0.00000 0.00000 0.00000 0.00000 2.10367 A67 2.13468 -0.00000 0.00000 -0.00000 -0.00000 2.13468 A68 2.04482 0.00000 0.00000 0.00000 0.00000 2.04482 A69 2.08939 -0.00000 0.00000 -0.00000 -0.00000 2.08939 A70 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A71 2.10338 0.00000 0.00000 0.00000 0.00000 2.10338 A72 2.06839 -0.00000 0.00000 -0.00000 -0.00000 2.06839 A73 2.07459 -0.00000 0.00000 -0.00000 -0.00000 2.07459 A74 2.14020 0.00000 0.00000 0.00000 0.00000 2.14020 A75 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 A76 2.09992 0.00000 0.00000 0.00000 0.00000 2.09992 A77 2.12063 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 3.12265 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 0.00000 0.00000 0.00000 0.00000 -0.01617 D124 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-9.075946D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902570 8.103140 6.706890 2 9 0 -1.698132 11.030778 3.033323 3 9 0 2.321043 9.169913 -0.074341 4 8 0 1.177342 8.315337 4.492183 5 7 0 1.079679 11.286613 4.980816 6 7 0 2.365402 11.070303 5.325860 7 7 0 2.158770 13.024914 4.211947 8 7 0 -0.480471 7.326293 6.511772 9 7 0 3.576958 4.014973 12.028680 10 6 0 2.968355 12.140014 4.844467 11 6 0 0.977439 12.448236 4.315450 12 6 0 0.046919 10.313779 5.240814 13 6 0 0.063491 9.133606 4.239442 14 6 0 -1.258093 8.319206 4.395840 15 6 0 -1.262412 7.089523 3.487062 16 6 0 -1.427848 7.895335 5.824283 17 6 0 -2.170519 7.374851 8.072257 18 6 0 -0.877186 7.027852 7.795470 19 6 0 2.820680 4.525140 11.313138 20 6 0 0.069112 6.385340 8.712505 21 6 0 -0.209304 6.270897 10.078627 22 6 0 0.686414 5.659983 10.934118 23 6 0 1.889787 5.153214 10.432604 24 6 0 2.181295 5.264737 9.070413 25 6 0 1.275654 5.875392 8.223227 26 6 0 0.192688 9.629688 2.811837 27 6 0 1.221289 9.171729 1.994933 28 6 0 1.317604 9.628084 0.693554 29 6 0 0.423881 10.533474 0.153340 30 6 0 -0.604499 11.000362 0.960164 31 6 0 -0.698083 10.542390 2.259017 32 1 0 4.029022 12.289380 4.960842 33 1 0 0.037754 12.824088 3.946425 34 1 0 0.992101 7.854241 5.328241 35 1 0 -2.085126 8.974996 4.125268 36 1 0 -2.727357 7.232201 8.981977 37 1 0 -1.127454 6.672810 10.482550 38 1 0 0.464587 5.578182 11.988076 39 1 0 3.110559 4.872101 8.684013 40 1 0 1.494809 5.956509 7.169170 41 1 0 1.937705 8.464921 2.381622 42 1 0 0.534343 10.864935 -0.868190 43 1 0 -1.329097 11.713543 0.596351 44 1 0 -0.907551 10.831503 5.209365 45 1 0 0.199102 9.920987 6.243255 46 1 0 -0.411942 6.452177 3.721628 47 1 0 -2.177902 6.517993 3.627583 48 1 0 -1.197595 7.387350 2.442089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849416 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647111 4.215477 4.784506 0.000000 5 N 5.382578 3.402119 5.619254 3.012770 0.000000 6 N 6.201841 4.665790 5.725000 3.113895 1.348677 7 N 7.487708 4.499047 5.767117 4.818906 2.185701 8 N 2.551103 5.225468 7.390825 2.793795 4.523498 9 N 9.328389 12.568394 13.214910 9.002781 10.430030 10 C 7.364288 5.127060 5.782316 4.237922 2.077012 11 C 6.297089 3.288118 5.641182 4.141504 1.342585 12 C 3.966836 2.903843 5.893296 2.414970 1.442428 13 C 3.993455 2.856098 4.868940 1.405029 2.493534 14 C 2.844634 3.066384 5.789338 2.437343 3.822680 15 C 3.752976 3.991143 5.463769 2.909517 5.033116 16 C 1.731180 4.206366 7.104400 2.955996 4.301151 17 C 1.711879 6.243381 9.474357 4.990954 5.951695 18 C 2.538391 6.274983 8.760767 4.097611 5.467051 19 C 8.171609 11.458548 12.308462 7.974432 9.425863 20 C 3.975452 7.546943 9.488609 4.771182 6.242533 21 C 4.688219 8.631881 10.857703 6.108263 7.266812 22 C 6.059643 9.846525 11.669524 6.985016 8.200940 23 C 6.749051 10.107832 11.256809 6.767215 8.246020 24 C 6.283984 9.205631 9.944670 5.592340 7.362157 25 C 4.971890 7.896614 8.988679 4.459113 6.311335 26 C 5.204076 2.363748 3.615427 2.349601 2.869952 27 C 6.352215 3.613493 2.343365 2.640378 3.661733 28 C 7.503035 4.066538 1.344051 4.021512 4.603036 29 C 7.740854 3.611725 2.347415 4.930862 4.929688 30 C 6.833732 2.344130 3.602713 4.781159 4.368529 31 C 5.531119 1.355791 4.055043 3.669335 3.335041 32 H 8.283735 6.172496 6.164522 4.913730 3.115215 33 H 6.209109 2.657633 5.893468 4.682452 2.125889 34 H 4.138972 4.753355 5.717078 0.972583 3.451021 35 H 2.844841 2.359734 6.090077 3.348653 4.011424 36 H 2.442387 7.132669 10.547889 6.047984 6.851355 37 H 4.410498 8.649193 11.383128 6.625291 7.511837 38 H 6.753079 10.704940 12.721983 8.011769 9.059040 39 H 7.106782 9.642775 9.787915 5.758875 7.680111 40 H 4.915147 7.283427 7.967251 3.582054 5.776784 41 H 6.501315 4.497515 2.583741 2.248332 3.931153 42 H 8.764800 4.498138 2.587584 5.970552 5.889488 43 H 7.269768 2.557575 4.499266 5.745220 5.020758 44 H 3.696844 2.323766 6.411103 3.345478 2.051449 45 H 3.624900 3.890346 6.706621 2.569304 2.057693 46 H 4.223824 4.805375 5.409684 2.567283 5.213661 47 H 3.538356 4.576959 6.401362 3.903286 5.931510 48 H 4.648422 3.724871 4.678757 3.271753 5.180287 6 7 8 9 10 6 N 0.000000 7 N 2.259204 0.000000 8 N 4.850051 6.687980 0.000000 9 N 9.806801 12.012145 7.606829 0.000000 10 C 1.318929 1.355934 6.151928 10.862763 0.000000 11 C 2.201379 1.318640 5.760524 11.720552 2.082932 12 C 2.440272 3.587302 3.289156 9.910160 3.467998 13 C 3.198420 4.419641 2.953940 9.960778 4.224071 14 C 4.643618 5.818287 2.463278 10.008216 5.715129 15 C 5.691118 6.889036 3.133107 10.287448 6.726767 16 C 4.971679 6.463439 1.301527 8.865654 6.189018 17 C 6.463253 8.097404 2.300812 7.744389 7.715791 18 C 5.740624 7.617311 1.376348 6.843749 7.044914 19 C 8.882225 11.095548 6.465073 1.159408 9.992588 20 C 6.220224 8.288886 2.455740 5.377792 7.515557 21 C 7.228568 9.254321 3.729591 4.819511 8.481773 22 C 7.971394 10.079565 4.867788 3.501338 9.180518 23 C 7.830516 10.036562 5.070830 2.586425 9.011435 24 C 6.910873 9.155630 4.228671 3.501590 8.108485 25 C 6.047263 8.245358 2.849240 4.820646 7.316198 26 C 3.621653 4.165735 4.410021 11.310548 4.258831 27 C 4.001082 4.543244 5.167538 11.524642 4.470212 28 C 4.963480 4.962369 6.510220 12.848999 5.124924 29 C 5.550915 5.068472 7.178685 13.908862 5.573328 30 C 5.280579 4.723194 6.658417 13.740171 5.399250 31 C 4.366825 4.258928 5.336343 12.503178 4.762323 32 H 2.094521 2.144691 6.882816 10.891488 1.077437 33 H 3.224369 2.146985 6.088951 12.467932 3.140519 34 H 3.497001 5.416926 1.961617 8.143546 4.744203 35 H 5.063490 5.866856 3.314897 10.914437 6.006018 36 H 7.350810 8.954493 3.340548 7.705669 8.581768 37 H 7.624267 9.511517 4.075869 5.620152 8.857424 38 H 8.840905 10.899185 5.825713 3.483120 10.017866 39 H 7.088734 9.347387 4.861809 3.484106 8.221003 40 H 5.505144 7.690797 2.492030 5.632028 6.768405 41 H 3.954678 4.918588 4.919572 10.749648 4.542483 42 H 6.462291 5.754308 8.247161 14.916727 6.339138 43 H 6.035838 5.192056 7.413524 14.629952 6.057760 44 H 3.283720 3.899771 3.763663 10.633859 4.107066 45 H 2.618281 4.195339 2.695619 8.930961 3.814374 46 H 5.622659 7.074592 2.924666 9.531967 6.711085 47 H 6.652014 7.841444 3.442842 10.486274 7.718283 48 H 5.880070 6.795566 4.132833 11.228179 6.761240 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439164 1.547847 0.000000 14 C 4.696058 2.528904 1.560222 0.000000 15 C 5.866768 3.896899 2.549975 1.529057 0.000000 16 C 5.365715 2.892101 2.503824 1.499645 2.477762 17 C 7.054253 4.644502 4.772264 3.903892 4.682957 18 C 6.703040 4.263515 4.238445 3.656525 4.326036 19 C 10.730360 8.836018 8.881285 8.881460 9.192125 20 C 7.544393 5.242687 5.249885 4.912729 5.438206 21 C 8.531242 6.309911 6.508887 6.131035 6.725170 22 C 9.485349 7.381090 7.567878 7.321315 7.829441 23 C 9.563958 7.548661 7.585126 7.508340 7.869320 24 C 8.698368 6.686869 6.541523 6.558262 6.809021 25 C 7.652577 5.486698 5.287329 5.200095 5.508825 26 C 3.289513 2.527678 1.516853 2.516186 3.004278 27 C 4.022408 3.635817 2.525820 3.555064 3.568025 28 C 4.602945 4.770995 3.793497 4.696200 4.572140 29 C 4.614749 5.106149 4.334252 5.072556 5.081150 30 C 3.982062 4.384029 3.832056 4.406773 4.702417 31 C 3.266273 3.081948 2.546909 3.134034 3.707945 32 H 3.123128 4.454047 5.119059 6.635895 7.563718 33 H 1.077244 2.824390 3.702186 4.709050 5.898024 34 H 4.704333 2.636349 1.919525 2.479705 3.009579 35 H 4.634530 2.753615 2.157487 1.089612 2.153875 36 H 7.918902 5.584714 5.822011 4.936899 5.688630 37 H 8.707425 6.489346 6.815444 6.306800 7.009188 38 H 10.311636 8.253839 8.534825 8.253659 8.805334 39 H 9.001798 7.131155 6.870172 7.025388 7.144797 40 H 7.110127 4.980035 4.552574 4.566417 4.737500 41 H 4.530850 3.894654 2.722372 3.780401 3.654376 42 H 5.438133 6.153152 5.413603 6.115846 6.037407 43 H 4.437520 5.042202 4.676268 5.095359 5.453643 44 H 2.639337 1.086296 2.183238 2.663896 4.134570 45 H 3.272496 1.087351 2.157227 2.846412 4.213053 46 H 6.183505 4.174979 2.772045 2.157853 1.088361 47 H 6.752565 4.686186 3.498521 2.163478 1.088354 48 H 5.818318 4.236232 2.805393 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715940 6.598199 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714137 3.015062 2.496367 3.708436 1.398893 22 C 5.964672 4.392389 3.763910 2.446757 2.417182 23 C 6.305755 5.195479 4.257333 1.427017 2.791368 24 C 5.521170 4.938338 3.753447 2.446555 2.417678 25 C 4.140534 3.761287 2.479084 3.709155 1.398279 26 C 3.835225 6.192016 5.722830 10.258405 6.734905 27 C 4.828150 7.187976 6.530393 10.534599 7.363236 28 C 6.071598 8.466955 7.874994 11.877492 8.739433 29 C 6.522904 8.911625 8.507898 12.899062 9.517993 30 C 5.829130 8.135024 7.910538 12.682445 9.047153 31 C 4.500065 6.781971 6.560211 11.426552 7.714736 32 H 7.059079 8.501048 7.732379 10.104216 8.038256 33 H 5.474208 7.182837 7.017737 11.440528 8.010867 34 H 2.470607 4.214452 3.203806 7.088413 3.803001 35 H 2.117625 4.259869 4.326763 9.774130 5.691204 36 H 3.478433 1.076107 2.207416 6.598727 2.934284 37 H 4.825376 2.718521 2.721964 4.570572 2.155799 38 H 6.851485 5.050291 4.634634 2.667511 3.396655 39 H 6.157527 5.876035 4.619403 2.667716 3.397220 40 H 3.756287 4.032604 2.677011 4.580308 2.144386 41 H 4.848020 7.102752 6.268855 9.801709 6.920721 42 H 7.580100 9.971387 9.579908 13.921389 10.586450 43 H 6.474546 8.684551 8.601584 13.555195 9.809011 44 H 3.044654 4.662583 4.599633 9.535511 5.744060 45 H 2.631686 3.929779 3.455142 7.854397 4.314498 46 H 2.745164 4.782457 4.140537 8.473154 5.014452 47 H 2.699100 4.526520 4.395805 9.382166 5.560854 48 H 3.427872 5.713627 5.374997 10.150581 6.475082 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421629 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015566 9.053937 8.999725 7.885248 6.674631 27 C 8.706752 9.619120 9.369612 8.139325 7.047016 28 C 10.083736 11.000608 10.733170 9.484541 8.413111 29 C 10.820435 11.834062 11.694415 10.505346 9.356620 30 C 10.279610 11.387092 11.407792 10.316694 9.085834 31 C 8.923612 10.050478 10.126589 9.085128 7.826130 32 H 8.965337 9.529007 9.243450 8.345555 7.704767 33 H 8.978265 10.028610 10.214835 9.380502 8.252746 34 H 5.149419 6.027775 5.844305 4.703569 3.518123 35 H 6.802451 8.064191 8.377854 7.511513 6.139679 36 H 2.909868 4.235156 5.267307 5.289007 4.294266 37 H 1.080595 2.125993 3.378670 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399719 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286572 9.087277 8.705631 7.418925 6.424043 42 H 11.894998 12.899966 12.734556 11.526079 10.397064 43 H 10.990445 12.148140 12.253612 11.212479 9.951783 44 H 6.707934 7.877699 8.206722 7.445640 6.197805 45 H 5.310370 6.355928 6.568160 5.796773 4.630993 46 H 6.362810 7.338526 7.212659 6.061715 4.842009 47 H 6.749251 7.894678 8.044689 7.085030 5.784456 48 H 7.780739 8.868362 8.852775 7.736734 6.467189 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390002 2.373276 2.711019 2.385951 1.380404 32 H 5.139032 5.138067 5.713496 6.260378 6.255919 33 H 3.393447 4.306832 4.736415 4.447865 3.557558 34 H 3.181755 3.591552 4.973208 5.854978 5.614918 35 H 2.709641 3.938199 4.876654 4.949766 4.038842 36 H 7.235000 8.256655 9.528899 9.938488 9.113454 37 H 8.326208 9.154279 10.513629 11.135706 10.472680 38 H 10.034539 10.646552 12.028946 12.830337 12.335227 39 H 8.101300 8.173122 9.470031 10.584978 10.536369 40 H 5.845863 6.097965 7.446171 8.444961 8.270387 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140641 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898797 4.197545 5.176106 5.236881 4.263340 45 H 3.443766 4.433339 5.668864 6.124764 5.451777 46 H 3.360041 3.611770 4.716667 5.485277 5.324354 47 H 3.995971 4.611113 5.522659 5.913014 5.448152 48 H 2.664147 3.038907 3.795324 4.214932 3.949901 31 32 33 34 35 31 C 0.000000 32 H 5.718160 0.000000 33 H 2.931714 4.152732 0.000000 34 H 4.416220 5.387794 5.245910 0.000000 35 H 2.804194 7.004722 4.399331 3.488920 0.000000 36 H 7.763600 9.348435 8.016971 5.250817 5.199752 37 H 9.098599 9.414052 9.050794 5.696946 6.828780 38 H 10.984067 10.350236 10.832981 7.057769 8.936617 39 H 9.377553 8.349946 9.752998 4.964094 8.038099 40 H 7.067438 7.169673 7.724813 2.691305 5.585028 41 H 3.358316 5.064828 5.006073 3.154309 4.414028 42 H 3.376734 6.944021 5.221627 6.904316 5.947109 43 H 2.129375 6.934682 3.784784 6.532454 4.530395 44 H 2.971871 5.153341 2.541459 3.533680 2.451238 45 H 4.131009 4.682111 3.705328 2.395316 3.255528 46 H 4.353269 7.438465 6.391714 2.553102 3.054028 47 H 4.500957 8.579767 6.691609 3.837541 2.508618 48 H 3.199579 7.595495 5.774707 3.652757 2.478190 36 37 38 39 40 36 H 0.000000 37 H 2.263697 0.000000 38 H 4.686247 2.449370 0.000000 39 H 6.303976 4.943485 4.291451 0.000000 40 H 4.768683 4.285771 4.942301 2.466037 0.000000 41 H 8.176007 8.844880 10.138407 7.348747 5.422998 42 H 10.993690 12.213713 13.901013 11.567001 9.466483 43 H 9.610218 11.098946 13.062593 11.485911 9.182584 44 H 5.522614 6.719343 8.685106 7.983286 5.777347 45 H 4.826420 5.502911 7.206483 6.318634 4.272384 46 H 5.800073 6.802257 8.358608 6.287282 3.970760 47 H 5.429689 6.936712 8.818380 7.499617 5.132924 48 H 6.718213 8.072454 9.857068 7.990512 5.625090 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517424 0.000000 44 H 4.657502 6.246347 4.715464 0.000000 45 H 4.478290 7.181648 6.118511 1.767101 0.000000 46 H 3.371587 6.436950 6.187932 4.651611 4.331815 47 H 4.720294 6.816462 6.074750 4.766781 4.906349 48 H 3.315858 5.104033 4.705315 4.427656 4.776918 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389121 0.0704132 0.0657428 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6403946297 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6005427921 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= 0.000008 -0.000005 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2565. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3029 1646. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2565. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3090 1658. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 A.U. after 3 cycles NFock= 3 Conv=0.58D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000157 0.000005650 0.000002164 2 9 0.000002922 0.000004271 0.000001943 3 9 -0.000002700 -0.000002392 -0.000001275 4 8 -0.000001108 -0.000001302 -0.000000554 5 7 0.000004896 -0.000001146 0.000000021 6 7 0.000004433 -0.000003625 -0.000000647 7 7 0.000007265 -0.000002865 -0.000000228 8 7 -0.000001450 0.000001260 0.000000233 9 7 -0.000003628 -0.000007432 -0.000003296 10 6 0.000006245 -0.000004944 -0.000001128 11 6 0.000006222 -0.000001087 0.000000373 12 6 0.000003234 0.000000642 0.000000657 13 6 0.000000205 0.000000837 0.000000237 14 6 -0.000001086 0.000003211 0.000001129 15 6 -0.000004023 0.000003314 0.000000779 16 6 -0.000001003 0.000003161 0.000001054 17 6 -0.000000210 0.000003997 0.000001522 18 6 -0.000001102 0.000001641 0.000000614 19 6 -0.000003105 -0.000005933 -0.000002583 20 6 -0.000001647 -0.000000222 -0.000000297 21 6 -0.000000864 -0.000000028 -0.000000181 22 6 -0.000001481 -0.000001838 -0.000000853 23 6 -0.000002705 -0.000003944 -0.000001917 24 6 -0.000003409 -0.000004209 -0.000002135 25 6 -0.000002942 -0.000002352 -0.000001235 26 6 0.000000207 0.000000866 0.000000220 27 6 -0.000001382 -0.000000789 -0.000000375 28 6 -0.000001268 -0.000000797 -0.000000434 29 6 -0.000000083 0.000001076 0.000000369 30 6 0.000001252 0.000002767 0.000001325 31 6 0.000001517 0.000002511 0.000001217 32 1 0.000006586 -0.000006658 -0.000001737 33 1 0.000006866 0.000000887 0.000001159 34 1 -0.000001305 -0.000001186 -0.000000633 35 1 -0.000000069 0.000004683 0.000001829 36 1 0.000000111 0.000004824 0.000001890 37 1 0.000000158 0.000001557 0.000000617 38 1 -0.000000781 -0.000001709 -0.000000745 39 1 -0.000004419 -0.000005828 -0.000002768 40 1 -0.000003500 -0.000002521 -0.000001412 41 1 -0.000002287 -0.000002227 -0.000001165 42 1 -0.000000159 0.000001072 0.000000345 43 1 0.000002421 0.000004154 0.000001868 44 1 0.000004137 0.000002299 0.000001422 45 1 0.000003095 0.000000074 0.000000390 46 1 -0.000005039 0.000001763 0.000000052 47 1 -0.000004968 0.000005032 0.000001323 48 1 -0.000004206 0.000003485 0.000000845 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007432 RMS 0.000002782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000180 RMS 0.000000043 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= 3.96D-11 DEPred=-9.08D-12 R=-4.36D+00 Trust test=-4.36D+00 RLast= 8.33D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-2.99827330D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18302825D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003138 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 -0.00000 0.00000 -0.00000 -0.00000 3.27145 R2 3.23498 0.00000 0.00000 0.00000 0.00000 3.23498 R3 2.56207 -0.00000 0.00000 -0.00000 -0.00000 2.56207 R4 2.53989 0.00000 0.00000 -0.00000 -0.00000 2.53989 R5 2.65512 -0.00000 0.00000 -0.00000 -0.00000 2.65512 R6 1.83791 -0.00000 0.00000 0.00000 0.00000 1.83791 R7 2.54863 -0.00000 0.00000 -0.00000 -0.00000 2.54863 R8 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R9 2.72579 -0.00000 0.00000 -0.00000 -0.00000 2.72579 R10 2.49241 -0.00000 0.00000 -0.00000 -0.00000 2.49241 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49187 0.00000 0.00000 -0.00000 -0.00000 2.49187 R13 2.45953 -0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60092 0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19096 0.00000 0.00000 0.00000 0.00000 2.19096 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92501 0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05480 -0.00000 0.00000 -0.00000 -0.00000 2.05480 R21 2.94839 0.00000 0.00000 0.00000 0.00000 2.94839 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 -0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05907 -0.00000 0.00000 -0.00000 -0.00000 2.05907 R26 2.05670 -0.00000 0.00000 -0.00000 -0.00000 2.05670 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58397 -0.00000 0.00000 -0.00000 -0.00000 2.58397 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69667 0.00000 0.00000 0.00000 0.00000 2.69667 R33 2.64352 -0.00000 0.00000 -0.00000 -0.00000 2.64352 R34 2.64236 -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 0.000153 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.493705D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902559 8.103169 6.706901 2 9 0 -1.698146 11.030765 3.033303 3 9 0 2.321059 9.169915 -0.074329 4 8 0 1.177345 8.315358 4.492196 5 7 0 1.079662 11.286626 4.980824 6 7 0 2.365375 11.070331 5.325915 7 7 0 2.158767 13.024917 4.211951 8 7 0 -0.480472 7.326289 6.511769 9 7 0 3.576955 4.014935 12.028656 10 6 0 2.968337 12.140034 4.844515 11 6 0 0.977437 12.448234 4.315428 12 6 0 0.046899 10.313792 5.240810 13 6 0 0.063487 9.133616 4.239443 14 6 0 -1.258091 8.319204 4.395839 15 6 0 -1.262395 7.089516 3.487068 16 6 0 -1.427847 7.895339 5.824284 17 6 0 -2.170507 7.374880 8.072268 18 6 0 -0.877181 7.027861 7.795473 19 6 0 2.820680 4.525111 11.313118 20 6 0 0.069116 6.385341 8.712502 21 6 0 -0.209280 6.270929 10.078631 22 6 0 0.686436 5.660005 10.934117 23 6 0 1.889788 5.153195 10.432590 24 6 0 2.181275 5.264687 9.070392 25 6 0 1.275636 5.875353 8.223212 26 6 0 0.192686 9.629691 2.811836 27 6 0 1.221295 9.171734 1.994940 28 6 0 1.317612 9.628082 0.693558 29 6 0 0.423884 10.533460 0.153333 30 6 0 -0.604504 11.000344 0.960150 31 6 0 -0.698090 10.542380 2.259006 32 1 0 4.029000 12.289409 4.960922 33 1 0 0.037760 12.824072 3.946365 34 1 0 0.992100 7.854257 5.328250 35 1 0 -2.085128 8.974986 4.125261 36 1 0 -2.727339 7.232241 8.981993 37 1 0 -1.127411 6.672875 10.482563 38 1 0 0.464627 5.578229 11.988080 39 1 0 3.110522 4.872020 8.683983 40 1 0 1.494774 5.956447 7.169150 41 1 0 1.937715 8.464936 2.381636 42 1 0 0.534348 10.864916 -0.868197 43 1 0 -1.329107 11.713516 0.596328 44 1 0 -0.907571 10.831514 5.209347 45 1 0 0.199070 9.921005 6.243255 46 1 0 -0.411922 6.452179 3.721641 47 1 0 -2.177882 6.517980 3.627588 48 1 0 -1.197575 7.387339 2.442093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849407 0.000000 3 F 8.626078 5.410560 0.000000 4 O 4.647102 4.215477 4.784506 0.000000 5 N 5.382548 3.402135 5.619262 3.012761 0.000000 6 N 6.201798 4.665816 5.725049 3.113901 1.348676 7 N 7.487683 4.499070 5.767111 4.818886 2.185700 8 N 2.551103 5.225476 7.390820 2.793795 4.523503 9 N 9.328389 12.568411 13.214891 9.002778 10.430048 10 C 7.364250 5.127088 5.782353 4.237915 2.077012 11 C 6.297071 3.288131 5.641158 4.141482 1.342585 12 C 3.966810 2.903846 5.893299 2.414968 1.442428 13 C 3.993445 2.856099 4.868940 1.405029 2.493534 14 C 2.844636 3.066385 5.789337 2.437344 3.822681 15 C 3.752993 3.991143 5.463767 2.909519 5.033117 16 C 1.731179 4.206369 7.104399 2.955994 4.301146 17 C 1.711879 6.243379 9.474353 4.990944 5.951670 18 C 2.538391 6.274988 8.760760 4.097605 5.467043 19 C 8.171609 11.458563 12.308444 7.974429 9.425878 20 C 3.975452 7.546952 9.488599 4.771177 6.242533 21 C 4.688221 8.631883 10.857685 6.108247 7.266789 22 C 6.059644 9.846530 11.669505 6.985001 8.200926 23 C 6.749051 10.107846 11.256793 6.767210 8.246031 24 C 6.283982 9.205651 9.944660 5.592348 7.362192 25 C 4.971888 7.896633 8.988673 4.459122 6.311368 26 C 5.204070 2.363748 3.615427 2.349602 2.869960 27 C 6.352211 3.613493 2.343365 2.640378 3.661739 28 C 7.503032 4.066538 1.344051 4.021512 4.603046 29 C 7.740852 3.611724 2.347415 4.930862 4.929703 30 C 6.833728 2.344130 3.602713 4.781159 4.368546 31 C 5.531113 1.355791 4.055043 3.669335 3.335056 32 H 8.283692 6.172528 6.164581 4.913728 3.115215 33 H 6.209103 2.657631 5.893411 4.682422 2.125889 34 H 4.138962 4.753358 5.717075 0.972583 3.451018 35 H 2.844842 2.359736 6.090077 3.348653 4.011429 36 H 2.442388 7.132666 10.547884 6.047973 6.851324 37 H 4.410500 8.649186 11.383107 6.625266 7.511791 38 H 6.753081 10.704941 12.721960 8.011749 9.059012 39 H 7.106780 9.642801 9.787910 5.758892 7.680166 40 H 4.915143 7.283452 7.967253 3.582082 5.776842 41 H 6.501311 4.497515 2.583741 2.248332 3.931154 42 H 8.764799 4.498138 2.587584 5.970553 5.889504 43 H 7.269764 2.557574 4.499266 5.745220 5.020777 44 H 3.696825 2.323764 6.411100 3.345478 2.051450 45 H 3.624859 3.890345 6.706627 2.569305 2.057692 46 H 4.223839 4.805376 5.409683 2.567287 5.213659 47 H 3.538383 4.576959 6.401360 3.903289 5.931511 48 H 4.648437 3.724870 4.678755 3.271756 5.180290 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850046 6.687982 0.000000 9 N 9.806798 12.012157 7.606827 0.000000 10 C 1.318929 1.355934 6.151923 10.862759 0.000000 11 C 2.201379 1.318640 5.760532 11.720577 2.082932 12 C 2.440271 3.587302 3.289169 9.910184 3.467998 13 C 3.198433 4.419635 2.953944 9.960783 4.224075 14 C 4.643624 5.818287 2.463276 10.008211 5.715132 15 C 5.691130 6.889033 3.133095 10.287424 6.726774 16 C 4.971667 6.463434 1.301527 8.865653 6.189007 17 C 6.463206 8.097380 2.300812 7.744389 7.715750 18 C 5.740596 7.617301 1.376347 6.843749 7.044889 19 C 8.882219 11.095558 6.465072 1.159408 9.992581 20 C 6.220202 8.288882 2.455739 5.377791 7.515537 21 C 7.228514 9.254292 3.729589 4.819511 8.481722 22 C 7.971348 10.079543 4.867786 3.501339 9.180473 23 C 7.830505 10.036568 5.070829 2.586426 9.011424 24 C 6.910898 9.155660 4.228670 3.501590 8.108508 25 C 6.047286 8.245386 2.849239 4.820646 7.316219 26 C 3.621686 4.165736 4.410023 11.310549 4.258855 27 C 4.001123 4.543237 5.167536 11.524633 4.470239 28 C 4.963529 4.962370 6.510217 12.848988 5.124962 29 C 5.550965 5.068486 7.178684 13.908858 5.573375 30 C 5.280624 4.723217 6.658419 13.740174 5.399295 31 C 4.366862 4.258945 5.336347 12.503185 4.762357 32 H 2.094521 2.144691 6.882806 10.891471 1.077437 33 H 3.224369 2.146985 6.088964 12.467968 3.140519 34 H 3.497002 5.416914 1.961615 8.143544 4.744196 35 H 5.063498 5.866864 3.314897 10.914437 6.006027 36 H 7.350753 8.954463 3.340548 7.705669 8.581717 37 H 7.624185 9.511466 4.075866 5.620153 8.857345 38 H 8.840841 10.899149 5.825711 3.483120 10.017802 39 H 7.088789 9.347440 4.861809 3.484106 8.221056 40 H 5.505204 7.690850 2.492030 5.632029 6.768461 41 H 3.954713 4.918571 4.919567 10.749633 4.542499 42 H 6.462343 5.754324 8.247160 14.916720 6.339189 43 H 6.035882 5.192087 7.413527 14.629960 6.057807 44 H 3.283717 3.899775 3.763685 10.633894 4.107066 45 H 2.618270 4.195339 2.695632 8.930993 3.814368 46 H 5.622669 7.074583 2.924650 9.531935 6.711087 47 H 6.652022 7.841443 3.442828 10.486245 7.718288 48 H 5.880091 6.795566 4.132823 11.228154 6.761255 11 12 13 14 15 11 C 0.000000 12 C 2.505608 0.000000 13 C 3.439153 1.547846 0.000000 14 C 4.696055 2.528904 1.560222 0.000000 15 C 5.866761 3.896899 2.549976 1.529057 0.000000 16 C 5.365714 2.892099 2.503823 1.499645 2.477762 17 C 7.054241 4.644485 4.772256 3.903893 4.682965 18 C 6.703041 4.263516 4.238444 3.656524 4.326031 19 C 10.730381 8.836041 8.881290 8.881456 9.192102 20 C 7.544400 5.242697 5.249886 4.912727 5.438194 21 C 8.531230 6.309903 6.508878 6.131032 6.725165 22 C 9.485345 7.381089 7.567872 7.321311 7.829431 23 C 9.563976 7.548681 7.585129 7.508336 7.869300 24 C 8.698405 6.686907 6.541536 6.558258 6.808992 25 C 7.652611 5.486735 5.287343 5.200092 5.508798 26 C 3.289500 2.527680 1.516853 2.516186 3.004278 27 C 4.022385 3.635819 2.525820 3.555064 3.568024 28 C 4.602925 4.770997 3.793498 4.696199 4.572138 29 C 4.614739 5.106152 4.334252 5.072556 5.081148 30 C 3.982062 4.384032 3.832056 4.406773 4.702415 31 C 3.266274 3.081951 2.546910 3.134034 3.707943 32 H 3.123128 4.454046 5.119068 6.635900 7.563729 33 H 1.077244 2.824389 3.702165 4.709043 5.898007 34 H 4.704322 2.636354 1.919526 2.479702 3.009573 35 H 4.634535 2.753614 2.157487 1.089612 2.153875 36 H 7.918886 5.584693 5.822002 4.936900 5.688640 37 H 8.707394 6.489319 6.815426 6.306796 7.009191 38 H 10.311621 8.253830 8.534814 8.253655 8.805328 39 H 9.001852 7.131207 6.870193 7.025385 7.144762 40 H 7.110180 4.980090 4.552600 4.566414 4.737463 41 H 4.530822 3.894655 2.722372 3.780400 3.654376 42 H 5.438125 6.153155 5.413603 6.115846 6.037405 43 H 4.437528 5.042205 4.676269 5.095359 5.453641 44 H 2.639342 1.086296 2.183238 2.663900 4.134573 45 H 3.272500 1.087351 2.157226 2.846406 4.213048 46 H 6.183492 4.174979 2.772046 2.157853 1.088361 47 H 6.752560 4.686185 3.498521 2.163477 1.088354 48 H 5.818309 4.236232 2.805393 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715938 6.598199 5.684344 0.000000 20 C 3.586473 2.530809 1.466033 4.218384 0.000000 21 C 4.714135 3.015064 2.496367 3.708436 1.398893 22 C 5.964671 4.392391 3.763910 2.446757 2.417182 23 C 6.305754 5.195478 4.257332 1.427018 2.791367 24 C 5.521168 4.938337 3.753446 2.446555 2.417678 25 C 4.140533 3.761285 2.479084 3.709155 1.398279 26 C 3.835224 6.192010 5.722828 10.258405 6.734904 27 C 4.828148 7.187971 6.530388 10.534590 7.363230 28 C 6.071597 8.466950 7.874989 11.877482 8.739426 29 C 6.522904 8.911622 8.507895 12.899058 9.517989 30 C 5.829130 8.135022 7.910538 12.682448 9.047154 31 C 4.500065 6.781968 6.560212 11.426558 7.714739 32 H 7.059067 8.500997 7.732346 10.104195 8.038225 33 H 5.474212 7.182841 7.017749 11.440561 8.010887 34 H 2.470603 4.214441 3.203799 7.088411 3.802996 35 H 2.117625 4.259870 4.326764 9.774130 5.691204 36 H 3.478434 1.076107 2.207416 6.598728 2.934284 37 H 4.825374 2.718525 2.721963 4.570573 2.155799 38 H 6.851483 5.050294 4.634634 2.667511 3.396655 39 H 6.157526 5.876033 4.619402 2.667716 3.397220 40 H 3.756285 4.032600 2.677010 4.580308 2.144386 41 H 4.848017 7.102746 6.268847 9.801695 6.920711 42 H 7.580099 9.971385 9.579905 13.921382 10.586446 43 H 6.474547 8.684549 8.601586 13.555201 9.809014 44 H 3.044661 4.662579 4.599646 9.535544 5.744081 45 H 2.631676 3.929750 3.455138 7.854427 4.314509 46 H 2.745163 4.782463 4.140529 8.473124 5.014435 47 H 2.699101 4.526535 4.395801 9.382139 5.560841 48 H 3.427872 5.713634 5.374993 10.150557 6.475070 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782773 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015557 9.053929 8.999725 7.885256 6.674640 27 C 8.706737 9.619106 9.369604 8.139324 7.047018 28 C 10.083722 11.000593 10.733160 9.484538 8.413110 29 C 10.820425 11.834052 11.694411 10.505347 9.356623 30 C 10.279604 11.387088 11.407794 10.316703 9.085843 31 C 8.923607 10.050475 10.126594 9.085140 7.826142 32 H 8.965270 9.528944 9.243426 8.345571 7.704782 33 H 8.978273 10.028624 10.214865 9.380544 8.252785 34 H 5.149404 6.027762 5.844302 4.703577 3.518133 35 H 6.802451 8.064191 8.377854 7.511513 6.139679 36 H 2.909872 4.235159 5.267307 5.289005 4.294263 37 H 1.080595 2.125994 3.378671 3.863240 3.393426 38 H 2.140089 1.080150 2.152043 3.399720 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136478 1.079651 41 H 8.286554 9.087258 8.705617 7.418919 6.424041 42 H 11.894988 12.899955 12.734550 11.526079 10.397066 43 H 10.990442 12.148139 12.253617 11.212490 9.951793 44 H 6.707940 7.877712 8.206753 7.445683 6.197847 45 H 5.310359 6.355929 6.568186 5.796821 4.631039 46 H 6.362801 7.338510 7.212632 6.061678 4.841975 47 H 6.749251 7.894670 8.044665 7.084992 5.784420 48 H 7.780733 8.868351 8.852753 7.736706 6.467164 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390002 2.373276 2.711019 2.385951 1.380404 32 H 5.139063 5.138108 5.713552 6.260441 6.255975 33 H 3.393410 4.306783 4.736362 4.447818 3.557523 34 H 3.181755 3.591550 4.973206 5.854977 5.614918 35 H 2.709642 3.938199 4.876655 4.949767 4.038843 36 H 7.234994 8.256649 9.528894 9.938485 9.113451 37 H 8.326191 9.154259 10.513610 11.135691 10.472668 38 H 10.034527 10.646533 12.028928 12.830323 12.335219 39 H 8.101315 8.173128 9.470033 10.584985 10.536384 40 H 5.845882 6.097976 7.446178 8.444971 8.270402 41 H 2.141694 1.078126 2.141738 3.396441 3.861580 42 H 3.896814 3.396515 2.140641 1.079625 2.158282 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898794 4.197542 5.176103 5.236877 4.263336 45 H 3.443768 4.433343 5.668869 6.124768 5.451780 46 H 3.360041 3.611769 4.716665 5.485276 5.324353 47 H 3.995971 4.611112 5.522657 5.913012 5.448149 48 H 2.664147 3.038906 3.795322 4.214929 3.949898 31 32 33 34 35 31 C 0.000000 32 H 5.718203 0.000000 33 H 2.931685 4.152732 0.000000 34 H 4.416221 5.387788 5.245896 0.000000 35 H 2.804195 7.004733 4.399331 3.488918 0.000000 36 H 7.763596 9.348373 8.016975 5.250806 5.199753 37 H 9.098587 9.413955 9.050786 5.696923 6.828779 38 H 10.984061 10.350152 10.832988 7.057752 8.936617 39 H 9.377571 8.349997 9.753052 4.964111 8.038100 40 H 7.067457 7.169727 7.724863 2.691334 5.585028 41 H 3.358316 5.064857 5.006024 3.154306 4.414028 42 H 3.376734 6.944091 5.221580 6.904315 5.947110 43 H 2.129375 6.934741 3.784759 6.532455 4.530395 44 H 2.971868 5.153339 2.541468 3.533687 2.451240 45 H 4.131010 4.682102 3.705337 2.395324 3.255520 46 H 4.353268 7.438471 6.391693 2.553095 3.054028 47 H 4.500955 8.579776 6.691598 3.837535 2.508618 48 H 3.199577 7.595517 5.774682 3.652751 2.478191 36 37 38 39 40 36 H 0.000000 37 H 2.263707 0.000000 38 H 4.686252 2.449371 0.000000 39 H 6.303973 4.943486 4.291451 0.000000 40 H 4.768678 4.285771 4.942301 2.466038 0.000000 41 H 8.176000 8.844857 10.138384 7.348748 5.423006 42 H 10.993688 12.213698 13.900999 11.567006 9.466490 43 H 9.610216 11.098936 13.062589 11.485928 9.182600 44 H 5.522606 6.719331 8.685111 7.983341 5.777402 45 H 4.826386 5.502875 7.206472 6.318699 4.272453 46 H 5.800082 6.802256 8.358596 6.287237 3.970712 47 H 5.429708 6.936726 8.818379 7.499569 5.132873 48 H 6.718223 8.072455 9.857061 7.990476 5.625056 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517424 0.000000 44 H 4.657499 6.246343 4.715460 0.000000 45 H 4.478295 7.181652 6.118513 1.767101 0.000000 46 H 3.371587 6.436948 6.187930 4.651614 4.331813 47 H 4.720293 6.816460 6.074747 4.766784 4.906342 48 H 3.315858 5.104030 4.705312 4.427657 4.776915 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389118 0.0704131 0.0657429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6402649057 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6004130733 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= -0.000009 0.000013 -0.000014 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3449. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 1301 829. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3449. Iteration 1 A^-1*A deviation from orthogonality is 4.02D-15 for 1301 829. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000035 0.000005657 0.000002218 2 9 0.000002809 0.000004277 0.000002078 3 9 -0.000002780 -0.000002373 -0.000001193 4 8 -0.000001003 -0.000001323 -0.000000746 5 7 0.000004694 -0.000001237 0.000000168 6 7 0.000004741 -0.000003871 -0.000001152 7 7 0.000007355 -0.000003230 -0.000000335 8 7 -0.000001410 0.000001205 0.000000401 9 7 -0.000003651 -0.000007395 -0.000003327 10 6 0.000006114 -0.000004473 -0.000000836 11 6 0.000006499 -0.000000732 0.000000446 12 6 0.000003050 0.000000546 0.000000599 13 6 0.000000311 0.000000570 0.000000443 14 6 -0.000001129 0.000003192 0.000001020 15 6 -0.000004014 0.000003370 0.000000811 16 6 -0.000000855 0.000003142 0.000001174 17 6 -0.000000298 0.000003967 0.000001450 18 6 -0.000001074 0.000001783 0.000000430 19 6 -0.000003186 -0.000005910 -0.000002622 20 6 -0.000001595 -0.000000273 -0.000000281 21 6 -0.000000875 -0.000000057 -0.000000119 22 6 -0.000001384 -0.000001888 -0.000000895 23 6 -0.000002677 -0.000003965 -0.000001872 24 6 -0.000003407 -0.000004194 -0.000002014 25 6 -0.000002917 -0.000002325 -0.000001282 26 6 0.000000156 0.000000838 0.000000502 27 6 -0.000001104 -0.000000896 -0.000000635 28 6 -0.000001366 -0.000000665 -0.000000492 29 6 -0.000000042 0.000000983 0.000000447 30 6 0.000001483 0.000002728 0.000001058 31 6 0.000001323 0.000002781 0.000001132 32 1 0.000006524 -0.000006670 -0.000001778 33 1 0.000006800 0.000000883 0.000001205 34 1 -0.000001343 -0.000001175 -0.000000572 35 1 -0.000000168 0.000004789 0.000001783 36 1 0.000000117 0.000004829 0.000001839 37 1 0.000000151 0.000001522 0.000000611 38 1 -0.000000793 -0.000001724 -0.000000755 39 1 -0.000004411 -0.000005808 -0.000002779 40 1 -0.000003495 -0.000002509 -0.000001379 41 1 -0.000002274 -0.000002265 -0.000001125 42 1 -0.000000184 0.000001052 0.000000436 43 1 0.000002428 0.000004131 0.000001922 44 1 0.000003931 0.000002364 0.000001366 45 1 0.000003110 0.000000058 0.000000456 46 1 -0.000005007 0.000001758 0.000000071 47 1 -0.000004975 0.000005022 0.000001321 48 1 -0.000004213 0.000003508 0.000000802 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007395 RMS 0.000002781 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 0.000000047 Search for a local minimum. Step number 135 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 135 DE= -3.05D-11 DEPred=-1.49D-11 R= 2.04D+00 Trust test= 2.04D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-4.27671057D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18302828D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003924 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27145 0.00000 0.00000 0.00000 0.00000 3.27146 R2 3.23498 -0.00000 0.00000 -0.00000 -0.00000 3.23498 R3 2.56207 0.00000 0.00000 0.00000 0.00000 2.56207 R4 2.53989 -0.00000 0.00000 0.00000 0.00000 2.53989 R5 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R6 1.83791 0.00000 0.00000 -0.00000 -0.00000 1.83791 R7 2.54863 0.00000 0.00000 0.00000 0.00000 2.54863 R8 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R9 2.72579 0.00000 0.00000 0.00000 0.00000 2.72579 R10 2.49241 0.00000 0.00000 0.00000 0.00000 2.49241 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49187 -0.00000 0.00000 0.00000 0.00000 2.49187 R13 2.45953 0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60092 -0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19096 -0.00000 0.00000 -0.00000 -0.00000 2.19096 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03570 0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92501 -0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05480 0.00000 0.00000 0.00000 0.00000 2.05480 R21 2.94839 -0.00000 0.00000 -0.00000 -0.00000 2.94839 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05907 0.00000 0.00000 0.00000 0.00000 2.05907 R26 2.05670 0.00000 0.00000 -0.00000 -0.00000 2.05670 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58397 0.00000 0.00000 0.00000 0.00000 2.58397 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69667 0.00000 0.00000 0.00000 0.00000 2.69667 R33 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R34 2.64236 -0.00000 0.00000 -0.00000 -0.00000 2.64236 R35 2.60987 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-0.00000 -0.00000 -0.00150 D104 3.13876 0.00000 0.00000 -0.00000 -0.00000 3.13875 D105 0.02865 -0.00000 0.00000 -0.00000 -0.00000 0.02865 D106 -3.13394 -0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11940 -0.00000 0.00000 -0.00000 -0.00000 -3.11940 D108 0.00120 0.00000 0.00000 0.00000 0.00000 0.00120 D109 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D110 -0.00129 0.00000 0.00000 -0.00000 -0.00000 -0.00129 D111 0.00109 -0.00000 0.00000 0.00000 0.00000 0.00109 D112 -3.14153 -0.00000 0.00000 0.00000 0.00000 -3.14153 D113 -3.13827 -0.00000 0.00000 0.00000 0.00000 -3.13827 D114 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D115 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D117 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D118 3.13423 -0.00000 0.00000 0.00000 0.00000 3.13423 D119 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12265 0.00000 0.00000 0.00000 0.00000 3.12265 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 0.00000 0.00000 0.00000 0.00000 -0.01617 D124 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 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 0.000039 0.000004 NO Predicted change in Energy=-2.440096D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902573 8.103132 6.706886 2 9 0 -1.698127 11.030780 3.033330 3 9 0 2.321040 9.169918 -0.074345 4 8 0 1.177342 8.315327 4.492178 5 7 0 1.079684 11.286607 4.980815 6 7 0 2.365410 11.070292 5.325841 7 7 0 2.158766 13.024915 4.211951 8 7 0 -0.480472 7.326290 6.511770 9 7 0 3.576959 4.014988 12.028688 10 6 0 2.968358 12.140008 4.844451 11 6 0 0.977436 12.448237 4.315461 12 6 0 0.046925 10.313771 5.240816 13 6 0 0.063493 9.133601 4.239440 14 6 0 -1.258093 8.319204 4.395838 15 6 0 -1.262416 7.089522 3.487059 16 6 0 -1.427849 7.895331 5.824281 17 6 0 -2.170523 7.374844 8.072253 18 6 0 -0.877189 7.027848 7.795469 19 6 0 2.820681 4.525152 11.313144 20 6 0 0.069110 6.385340 8.712505 21 6 0 -0.209309 6.270896 10.078626 22 6 0 0.686410 5.659986 10.934120 23 6 0 1.889787 5.153221 10.432608 24 6 0 2.181297 5.264745 9.070417 25 6 0 1.275655 5.875397 8.223230 26 6 0 0.192689 9.629687 2.811837 27 6 0 1.221288 9.171728 1.994931 28 6 0 1.317603 9.628088 0.693553 29 6 0 0.423882 10.533482 0.153343 30 6 0 -0.604496 11.000370 0.960170 31 6 0 -0.698080 10.542393 2.259022 32 1 0 4.029027 12.289372 4.960815 33 1 0 0.037746 12.824093 3.946451 34 1 0 0.992101 7.854233 5.328237 35 1 0 -2.085125 8.974997 4.125268 36 1 0 -2.727361 7.232193 8.981973 37 1 0 -1.127461 6.672804 10.482548 38 1 0 0.464582 5.578184 11.988077 39 1 0 3.110564 4.872113 8.684019 40 1 0 1.494813 5.956515 7.169173 41 1 0 1.937702 8.464917 2.381616 42 1 0 0.534345 10.864947 -0.868185 43 1 0 -1.329092 11.713554 0.596360 44 1 0 -0.907545 10.831495 5.209372 45 1 0 0.199112 9.920977 6.243255 46 1 0 -0.411949 6.452173 3.721624 47 1 0 -2.177909 6.517995 3.627578 48 1 0 -1.197597 7.387350 2.442086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849415 0.000000 3 F 8.626080 5.410560 0.000000 4 O 4.647114 4.215477 4.784506 0.000000 5 N 5.382583 3.402113 5.619251 3.012774 0.000000 6 N 6.201853 4.665780 5.724980 3.113893 1.348676 7 N 7.487710 4.499038 5.767119 4.818915 2.185701 8 N 2.551103 5.225464 7.390828 2.793796 4.523496 9 N 9.328389 12.568386 13.214917 9.002781 10.430021 10 C 7.364296 5.127048 5.782301 4.237926 2.077012 11 C 6.297088 3.288112 5.641192 4.141514 1.342585 12 C 3.966841 2.903842 5.893295 2.414970 1.442428 13 C 3.993458 2.856098 4.868940 1.405029 2.493534 14 C 2.844634 3.066383 5.789339 2.437343 3.822679 15 C 3.752973 3.991144 5.463772 2.909516 5.033116 16 C 1.731180 4.206364 7.104402 2.955997 4.301152 17 C 1.711879 6.243378 9.474359 4.990956 5.951699 18 C 2.538391 6.274979 8.760770 4.097612 5.467051 19 C 8.171609 11.458540 12.308468 7.974432 9.425855 20 C 3.975452 7.546938 9.488614 4.771183 6.242530 21 C 4.688219 8.631875 10.857707 6.108265 7.266810 22 C 6.059643 9.846518 11.669530 6.985017 8.200937 23 C 6.749051 10.107825 11.256815 6.767215 8.246013 24 C 6.283985 9.205624 9.944675 5.592339 7.362148 25 C 4.971891 7.896608 8.988684 4.459111 6.311327 26 C 5.204077 2.363748 3.615427 2.349602 2.869949 27 C 6.352216 3.613493 2.343365 2.640378 3.661731 28 C 7.503036 4.066538 1.344051 4.021512 4.603032 29 C 7.740855 3.611725 2.347415 4.930862 4.929681 30 C 6.833732 2.344130 3.602713 4.781159 4.368521 31 C 5.531119 1.355791 4.055043 3.669335 3.335035 32 H 8.283746 6.172483 6.164499 4.913732 3.115215 33 H 6.209103 2.657634 5.893490 4.682464 2.125890 34 H 4.138975 4.753355 5.717079 0.972583 3.451024 35 H 2.844841 2.359733 6.090076 3.348653 4.011423 36 H 2.442387 7.132667 10.547891 6.047986 6.851359 37 H 4.410497 8.649188 11.383133 6.625294 7.511839 38 H 6.753079 10.704933 12.721988 8.011771 9.059037 39 H 7.106783 9.642768 9.787922 5.758872 7.680099 40 H 4.915148 7.283422 7.967256 3.582051 5.776775 41 H 6.501317 4.497515 2.583740 2.248332 3.931154 42 H 8.764800 4.498138 2.587584 5.970553 5.889481 43 H 7.269767 2.557575 4.499266 5.745220 5.020750 44 H 3.696843 2.323767 6.411105 3.345478 2.051449 45 H 3.624910 3.890347 6.706619 2.569303 2.057694 46 H 4.223820 4.805377 5.409690 2.567283 5.213663 47 H 3.538351 4.576959 6.401365 3.903286 5.931510 48 H 4.648420 3.724873 4.678758 3.271751 5.180285 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850054 6.687980 0.000000 9 N 9.806800 12.012137 7.606829 0.000000 10 C 1.318929 1.355934 6.151931 10.862762 0.000000 11 C 2.201379 1.318640 5.760521 11.720540 2.082932 12 C 2.440272 3.587302 3.289151 9.910147 3.467998 13 C 3.198415 4.419644 2.953939 9.960774 4.224069 14 C 4.643616 5.818287 2.463279 10.008217 5.715127 15 C 5.691114 6.889038 3.133110 10.287456 6.726765 16 C 4.971684 6.463440 1.301527 8.865655 6.189021 17 C 6.463266 8.097406 2.300812 7.744389 7.715801 18 C 5.740632 7.617311 1.376348 6.843749 7.044920 19 C 8.882225 11.095542 6.465074 1.159408 9.992588 20 C 6.220230 8.288885 2.455740 5.377792 7.515562 21 C 7.228579 9.254320 3.729591 4.819511 8.481782 22 C 7.971402 10.079562 4.867788 3.501339 9.180524 23 C 7.830518 10.036558 5.070831 2.586426 9.011436 24 C 6.910870 9.155624 4.228671 3.501590 8.108482 25 C 6.047261 8.245354 2.849240 4.820647 7.316197 26 C 3.621639 4.165735 4.410021 11.310547 4.258822 27 C 4.001065 4.543247 5.167540 11.524645 4.470202 28 C 4.963460 4.962369 6.510222 12.849002 5.124908 29 C 5.550894 5.068467 7.178686 13.908863 5.573309 30 C 5.280560 4.723185 6.658416 13.740168 5.399232 31 C 4.366810 4.258922 5.336342 12.503174 4.762309 32 H 2.094521 2.144691 6.882821 10.891493 1.077437 33 H 3.224369 2.146985 6.088945 12.467916 3.140519 34 H 3.497002 5.416933 1.961618 8.143545 4.744207 35 H 5.063487 5.866852 3.314896 10.914437 6.006014 36 H 7.350824 8.954494 3.340548 7.705669 8.581779 37 H 7.624282 9.511518 4.075869 5.620152 8.857436 38 H 8.840915 10.899183 5.825713 3.483120 10.017874 39 H 7.088726 9.347379 4.861809 3.484106 8.220997 40 H 5.505137 7.690792 2.492030 5.632028 6.768401 41 H 3.954665 4.918595 4.919575 10.749653 4.542478 42 H 6.462269 5.754301 8.247162 14.916728 6.339118 43 H 6.035820 5.192044 7.413523 14.629948 6.057740 44 H 3.283721 3.899770 3.763654 10.633843 4.107066 45 H 2.618286 4.195339 2.695614 8.930946 3.814376 46 H 5.622656 7.074598 2.924670 9.531976 6.711087 47 H 6.652011 7.841444 3.442847 10.486286 7.718281 48 H 5.880062 6.795567 4.132836 11.228186 6.761235 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439169 1.547847 0.000000 14 C 4.696058 2.528905 1.560222 0.000000 15 C 5.866772 3.896899 2.549975 1.529058 0.000000 16 C 5.365714 2.892100 2.503824 1.499645 2.477762 17 C 7.054250 4.644503 4.772264 3.903892 4.682956 18 C 6.703036 4.263511 4.238445 3.656525 4.326038 19 C 10.730349 8.836006 8.881282 8.881461 9.192132 20 C 7.544386 5.242680 5.249883 4.912729 5.438210 21 C 8.531235 6.309905 6.508885 6.131035 6.725173 22 C 9.485341 7.381082 7.567877 7.321315 7.829445 23 C 9.563949 7.548650 7.585123 7.508341 7.869326 24 C 8.698358 6.686857 6.541519 6.558263 6.809028 25 C 7.652569 5.486688 5.287325 5.200096 5.508832 26 C 3.289519 2.527678 1.516853 2.516186 3.004279 27 C 4.022417 3.635817 2.525820 3.555065 3.568027 28 C 4.602952 4.770994 3.793498 4.696201 4.572143 29 C 4.614752 5.106148 4.334252 5.072557 5.081154 30 C 3.982061 4.384027 3.832056 4.406774 4.702420 31 C 3.266273 3.081947 2.546909 3.134034 3.707947 32 H 3.123128 4.454047 5.119056 6.635893 7.563714 33 H 1.077244 2.824390 3.702194 4.709053 5.898031 34 H 4.704339 2.636348 1.919525 2.479706 3.009580 35 H 4.634528 2.753616 2.157487 1.089612 2.153875 36 H 7.918899 5.584715 5.822012 4.936899 5.688629 37 H 8.707420 6.489343 6.815444 6.306800 7.009189 38 H 10.311628 8.253833 8.534824 8.253659 8.805338 39 H 9.001788 7.131141 6.870167 7.025389 7.144806 40 H 7.110120 4.980023 4.552569 4.566419 4.737509 41 H 4.530862 3.894654 2.722373 3.780401 3.654378 42 H 5.438136 6.153151 5.413603 6.115847 6.037411 43 H 4.437516 5.042200 4.676268 5.095359 5.453646 44 H 2.639334 1.086296 2.183238 2.663893 4.134569 45 H 3.272494 1.087351 2.157227 2.846415 4.213054 46 H 6.183512 4.174979 2.772045 2.157853 1.088361 47 H 6.752566 4.686186 3.498521 2.163478 1.088354 48 H 5.818323 4.236232 2.805392 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715940 6.598199 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714136 3.015061 2.496367 3.708436 1.398893 22 C 5.964672 4.392389 3.763910 2.446757 2.417182 23 C 6.305755 5.195478 4.257333 1.427018 2.791368 24 C 5.521170 4.938338 3.753447 2.446555 2.417678 25 C 4.140534 3.761287 2.479085 3.709156 1.398279 26 C 3.835225 6.192016 5.722830 10.258403 6.734904 27 C 4.828151 7.187978 6.530395 10.534601 7.363238 28 C 6.071600 8.466956 7.874996 11.877496 8.739435 29 C 6.522905 8.911626 8.507898 12.899063 9.517993 30 C 5.829130 8.135024 7.910537 12.682443 9.047151 31 C 4.500064 6.781970 6.560210 11.426548 7.714734 32 H 7.059084 8.501061 7.732389 10.104221 8.038265 33 H 5.474204 7.182828 7.017727 11.440512 8.010855 34 H 2.470609 4.214455 3.203808 7.088413 3.803002 35 H 2.117625 4.259868 4.326762 9.774130 5.691203 36 H 3.478433 1.076107 2.207416 6.598728 2.934284 37 H 4.825376 2.718521 2.721964 4.570572 2.155799 38 H 6.851484 5.050291 4.634634 2.667511 3.396655 39 H 6.157527 5.876036 4.619403 2.667716 3.397221 40 H 3.756288 4.032604 2.677012 4.580308 2.144386 41 H 4.848021 7.102755 6.268858 9.801714 6.920725 42 H 7.580101 9.971387 9.579908 13.921390 10.586451 43 H 6.474546 8.684549 8.601582 13.555191 9.809008 44 H 3.044649 4.662578 4.599624 9.535495 5.744048 45 H 2.631689 3.929784 3.455139 7.854383 4.314490 46 H 2.745164 4.782455 4.140538 8.473162 5.014456 47 H 2.699101 4.526520 4.395809 9.382177 5.560861 48 H 3.427872 5.713627 5.374999 10.150587 6.475085 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015566 9.053936 8.999724 7.885246 6.674630 27 C 8.706754 9.619123 9.369615 8.139327 7.047018 28 C 10.083739 11.000611 10.733173 9.484544 8.413113 29 C 10.820435 11.834062 11.694416 10.505347 9.356621 30 C 10.279608 11.387090 11.407790 10.316693 9.085833 31 C 8.923609 10.050475 10.126586 9.085125 7.826127 32 H 8.965351 9.529019 9.243457 8.345557 7.704770 33 H 8.978252 10.028595 10.214821 9.380490 8.252735 34 H 5.149421 6.027776 5.844305 4.703567 3.518121 35 H 6.802450 8.064190 8.377853 7.511513 6.139679 36 H 2.909868 4.235156 5.267307 5.289007 4.294266 37 H 1.080595 2.125993 3.378670 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399719 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286577 9.087282 8.705636 7.418929 6.424047 42 H 11.894999 12.899967 12.734557 11.526080 10.397066 43 H 10.990442 12.148136 12.253608 11.212476 9.951780 44 H 6.707923 7.877686 8.206708 7.445624 6.197791 45 H 5.310365 6.355920 6.568147 5.796758 4.630979 46 H 6.362814 7.338531 7.212667 6.061724 4.842018 47 H 6.749257 7.894685 8.044699 7.085041 5.784467 48 H 7.780741 8.868366 8.852780 7.736741 6.467195 26 27 28 29 30 26 C 0.000000 27 C 1.391072 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390003 2.373277 2.711019 2.385951 1.380404 32 H 5.139019 5.138052 5.713473 6.260352 6.255895 33 H 3.393462 4.306852 4.736436 4.447883 3.557572 34 H 3.181755 3.591553 4.973209 5.854979 5.614919 35 H 2.709641 3.938198 4.876653 4.949766 4.038842 36 H 7.235001 8.256657 9.528900 9.938488 9.113453 37 H 8.326208 9.154282 10.513631 11.135707 10.472678 38 H 10.034539 10.646555 12.028949 12.830337 12.335224 39 H 8.101298 8.173124 9.470034 10.584980 10.536368 40 H 5.845862 6.097967 7.446174 8.444963 8.270387 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140641 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898798 4.197546 5.176108 5.236883 4.263341 45 H 3.443765 4.433337 5.668862 6.124762 5.451776 46 H 3.360044 3.611775 4.716673 5.485283 5.324359 47 H 3.995972 4.611114 5.522661 5.913016 5.448154 48 H 2.664148 3.038907 3.795326 4.214936 3.949905 31 32 33 34 35 31 C 0.000000 32 H 5.718143 0.000000 33 H 2.931725 4.152732 0.000000 34 H 4.416221 5.387799 5.245916 0.000000 35 H 2.804193 7.004718 4.399329 3.488921 0.000000 36 H 7.763599 9.348451 8.016960 5.250820 5.199751 37 H 9.098597 9.414070 9.050780 5.696949 6.828778 38 H 10.984064 10.350252 10.832965 7.057771 8.936616 39 H 9.377550 8.349943 9.752987 4.964090 8.038100 40 H 7.067436 7.169670 7.724805 2.691301 5.585029 41 H 3.358316 5.064817 5.006092 3.154311 4.414028 42 H 3.376734 6.943993 5.221645 6.904317 5.947109 43 H 2.129375 6.934658 3.784792 6.532454 4.530394 44 H 2.971872 5.153341 2.541455 3.533677 2.451237 45 H 4.131008 4.682114 3.705325 2.395313 3.255532 46 H 4.353272 7.438465 6.391725 2.553103 3.054028 47 H 4.500958 8.579765 6.691613 3.837543 2.508617 48 H 3.199582 7.595487 5.774717 3.652756 2.478191 36 37 38 39 40 36 H 0.000000 37 H 2.263696 0.000000 38 H 4.686247 2.449370 0.000000 39 H 6.303976 4.943485 4.291451 0.000000 40 H 4.768684 4.285772 4.942301 2.466036 0.000000 41 H 8.176010 8.844885 10.138412 7.348750 5.423001 42 H 10.993690 12.213713 13.901014 11.567003 9.466485 43 H 9.610216 11.098942 13.062589 11.485908 9.182582 44 H 5.522610 6.719334 8.685093 7.983270 5.777333 45 H 4.826425 5.502910 7.206476 6.318616 4.272368 46 H 5.800071 6.802258 8.358612 6.287293 3.970770 47 H 5.429688 6.936715 8.818386 7.499631 5.132937 48 H 6.718212 8.072454 9.857072 7.990520 5.625097 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657503 6.246348 4.715465 0.000000 45 H 4.478289 7.181646 6.118510 1.767101 0.000000 46 H 3.371591 6.436956 6.187937 4.651610 4.331816 47 H 4.720295 6.816465 6.074751 4.766778 4.906351 48 H 3.315857 5.104037 4.705320 4.427656 4.776919 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389122 0.0704132 0.0657428 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6405911974 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6007393557 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= 0.000019 -0.000016 0.000017 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2099. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 3126 2661. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2099. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3007 1519. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000151 0.000005643 0.000002198 2 9 0.000002922 0.000004283 0.000001954 3 9 -0.000002700 -0.000002397 -0.000001273 4 8 -0.000001083 -0.000001349 -0.000000582 5 7 0.000004555 -0.000001373 0.000000039 6 7 0.000004533 -0.000003523 -0.000000474 7 7 0.000007415 -0.000002991 -0.000000077 8 7 -0.000001433 0.000001290 0.000000282 9 7 -0.000003597 -0.000007478 -0.000003268 10 6 0.000006212 -0.000004753 -0.000001441 11 6 0.000006448 -0.000000976 0.000000349 12 6 0.000003171 0.000000587 0.000000628 13 6 0.000000146 0.000000943 0.000000288 14 6 -0.000001062 0.000003128 0.000001069 15 6 -0.000004015 0.000003347 0.000000777 16 6 -0.000000951 0.000003177 0.000001045 17 6 -0.000000172 0.000004037 0.000001569 18 6 -0.000001160 0.000001605 0.000000564 19 6 -0.000003237 -0.000005818 -0.000002713 20 6 -0.000001657 -0.000000229 -0.000000318 21 6 -0.000000845 -0.000000031 -0.000000153 22 6 -0.000001397 -0.000001872 -0.000000874 23 6 -0.000002676 -0.000003982 -0.000001828 24 6 -0.000003437 -0.000004207 -0.000002077 25 6 -0.000002936 -0.000002357 -0.000001233 26 6 0.000000151 0.000000856 0.000000246 27 6 -0.000001348 -0.000000807 -0.000000391 28 6 -0.000001335 -0.000000725 -0.000000495 29 6 -0.000000061 0.000001040 0.000000411 30 6 0.000001301 0.000002728 0.000001337 31 6 0.000001531 0.000002503 0.000001144 32 1 0.000006533 -0.000006676 -0.000001724 33 1 0.000006806 0.000000889 0.000001166 34 1 -0.000001329 -0.000001180 -0.000000639 35 1 -0.000000069 0.000004698 0.000001827 36 1 0.000000118 0.000004806 0.000001875 37 1 0.000000149 0.000001567 0.000000614 38 1 -0.000000786 -0.000001703 -0.000000772 39 1 -0.000004425 -0.000005830 -0.000002780 40 1 -0.000003503 -0.000002522 -0.000001413 41 1 -0.000002274 -0.000002239 -0.000001135 42 1 -0.000000163 0.000001067 0.000000364 43 1 0.000002407 0.000004159 0.000001874 44 1 0.000004180 0.000002317 0.000001434 45 1 0.000003126 0.000000071 0.000000385 46 1 -0.000005036 0.000001767 0.000000053 47 1 -0.000004969 0.000005029 0.000001326 48 1 -0.000004201 0.000003481 0.000000840 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007478 RMS 0.000002783 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 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= 3.73D-11 DEPred=-2.44D-11 R=-1.53D+00 Trust test=-1.53D+00 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-4.57451943D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18302827D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004133 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 -0.00000 0.00000 -0.00000 -0.00000 3.27146 R2 3.23498 0.00000 0.00000 0.00000 0.00000 3.23498 R3 2.56207 -0.00000 0.00000 -0.00000 -0.00000 2.56207 R4 2.53989 0.00000 0.00000 -0.00000 -0.00000 2.53989 R5 2.65512 0.00000 0.00000 -0.00000 -0.00000 2.65512 R6 1.83791 -0.00000 0.00000 0.00000 0.00000 1.83792 R7 2.54863 0.00000 0.00000 0.00000 0.00000 2.54863 R8 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R9 2.72579 -0.00000 0.00000 -0.00000 -0.00000 2.72579 R10 2.49241 0.00000 0.00000 -0.00000 -0.00000 2.49241 R11 2.56234 -0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49187 0.00000 0.00000 -0.00000 -0.00000 2.49187 R13 2.45953 -0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60092 0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19096 0.00000 0.00000 0.00000 0.00000 2.19096 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92501 0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05480 -0.00000 0.00000 -0.00000 -0.00000 2.05480 R21 2.94839 -0.00000 0.00000 0.00000 0.00000 2.94839 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 -0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05907 -0.00000 0.00000 -0.00000 -0.00000 2.05907 R26 2.05670 -0.00000 0.00000 0.00000 0.00000 2.05670 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58397 -0.00000 0.00000 -0.00000 -0.00000 2.58397 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69667 -0.00000 0.00000 -0.00000 -0.00000 2.69667 R33 2.64352 -0.00000 0.00000 -0.00000 -0.00000 2.64352 R34 2.64236 -0.00000 0.00000 -0.00000 -0.00000 2.64236 R35 2.60987 0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64087 0.00000 0.00000 0.00000 0.00000 2.64087 R40 2.61221 -0.00000 0.00000 -0.00000 -0.00000 2.61221 R41 2.04143 -0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62874 -0.00000 0.00000 -0.00000 -0.00000 2.62874 R44 2.62672 -0.00000 0.00000 -0.00000 -0.00000 2.62672 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85433 -0.00000 0.00000 0.00000 0.00000 1.85433 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12737 0.00000 0.00000 -0.00000 -0.00000 2.12737 A5 2.23743 0.00000 0.00000 0.00000 0.00000 2.23743 A6 1.78478 0.00000 0.00000 -0.00000 -0.00000 1.78478 A7 1.78531 -0.00000 0.00000 -0.00000 -0.00000 1.78531 A8 1.95806 0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01154 0.00000 0.00000 0.00000 0.00000 2.01154 A10 2.12122 -0.00000 0.00000 -0.00000 -0.00000 2.12122 A11 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13895 -0.00000 0.00000 -0.00000 -0.00000 2.13894 A14 2.21680 -0.00000 0.00000 0.00000 0.00000 2.21680 A15 1.97138 0.00000 0.00000 0.00000 0.00000 1.97138 A16 1.87805 -0.00000 0.00000 0.00000 0.00000 1.87805 A17 1.88557 -0.00000 0.00000 -0.00000 -0.00000 1.88557 A18 1.93271 -0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89845 0.00000 0.00000 0.00000 0.00000 1.89846 A21 1.91363 0.00000 0.00000 -0.00000 -0.00000 1.91363 A22 1.92781 -0.00000 0.00000 0.00000 0.00000 1.92782 A23 1.86737 0.00000 0.00000 -0.00000 -0.00000 1.86737 A24 1.90082 -0.00000 0.00000 -0.00000 -0.00000 1.90082 A25 1.93953 0.00000 0.00000 0.00000 0.00000 1.93953 A26 1.91474 -0.00000 0.00000 -0.00000 -0.00000 1.91474 A27 1.94185 0.00000 0.00000 0.00000 0.00000 1.94185 A28 1.91654 -0.00000 0.00000 -0.00000 -0.00000 1.91654 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87955 A30 1.91611 -0.00000 0.00000 0.00000 0.00000 1.91611 A31 1.91165 -0.00000 0.00000 0.00000 0.00000 1.91165 A32 1.89729 0.00000 0.00000 0.00000 0.00000 1.89729 A33 1.91840 0.00000 0.00000 0.00000 0.00000 1.91840 A34 1.92619 -0.00000 0.00000 -0.00000 -0.00000 1.92619 A35 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A36 1.89860 0.00000 0.00000 -0.00000 -0.00000 1.89860 A37 1.89715 -0.00000 0.00000 -0.00000 -0.00000 1.89715 A38 1.89412 0.00000 0.00000 0.00000 0.00000 1.89412 A39 1.98586 -0.00000 0.00000 -0.00000 -0.00000 1.98586 A40 2.15091 0.00000 0.00000 0.00000 0.00000 2.15092 A41 2.14637 -0.00000 0.00000 -0.00000 -0.00000 2.14637 A42 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A43 2.10526 0.00000 0.00000 0.00000 0.00000 2.10526 A44 2.24839 0.00000 0.00000 -0.00000 -0.00000 2.24838 A45 1.98930 0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08563 -0.00000 0.00000 -0.00000 -0.00000 2.08563 A47 2.20822 0.00000 0.00000 0.00000 0.00000 2.20822 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.09200 -0.00000 0.00000 -0.00000 -0.00000 2.09200 A50 2.07558 0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 -0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09869 -0.00000 0.00000 -0.00000 -0.00000 2.09869 A53 2.07607 0.00000 0.00000 0.00000 0.00000 2.07607 A54 2.08995 -0.00000 0.00000 -0.00000 -0.00000 2.08995 A55 2.09985 0.00000 0.00000 0.00000 0.00000 2.09985 A56 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09498 -0.00000 0.00000 -0.00000 -0.00000 2.09498 A59 2.09444 -0.00000 0.00000 0.00000 0.00000 2.09444 A60 2.08976 -0.00000 0.00000 -0.00000 -0.00000 2.08976 A61 2.09333 -0.00000 0.00000 -0.00000 -0.00000 2.09333 A62 2.10009 0.00000 0.00000 0.00000 0.00000 2.10009 A63 2.10828 0.00000 0.00000 -0.00000 -0.00000 2.10828 A64 2.08217 -0.00000 0.00000 -0.00000 -0.00000 2.08217 A65 2.09272 -0.00000 0.00000 0.00000 0.00000 2.09272 A66 2.10367 0.00000 0.00000 -0.00000 -0.00000 2.10367 A67 2.13468 -0.00000 0.00000 0.00000 0.00000 2.13468 A68 2.04482 -0.00000 0.00000 -0.00000 -0.00000 2.04482 A69 2.08939 0.00000 0.00000 0.00000 0.00000 2.08939 A70 2.09042 -0.00000 0.00000 -0.00000 -0.00000 2.09042 A71 2.10338 -0.00000 0.00000 0.00000 0.00000 2.10338 A72 2.06839 0.00000 0.00000 0.00000 0.00000 2.06839 A73 2.07459 0.00000 0.00000 0.00000 0.00000 2.07459 A74 2.14020 -0.00000 0.00000 -0.00000 -0.00000 2.14020 A75 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 A76 2.09992 0.00000 0.00000 -0.00000 -0.00000 2.09992 A77 2.12063 0.00000 0.00000 0.00000 0.00000 2.12063 A78 2.07782 -0.00000 0.00000 -0.00000 -0.00000 2.07782 A79 2.12174 -0.00000 0.00000 0.00000 0.00000 2.12174 A80 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A81 2.07383 -0.00000 0.00000 0.00000 0.00000 2.07383 A82 2.05767 -0.00000 0.00000 -0.00000 -0.00000 2.05767 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14146 0.00000 0.00000 -0.00000 -0.00000 3.14146 A85 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D1 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D2 3.13292 0.00000 0.00000 0.00001 0.00001 3.13292 D3 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D4 -3.12095 0.00000 0.00000 0.00000 0.00000 -3.12094 D5 1.24344 -0.00000 0.00000 0.00002 0.00002 1.24346 D6 -0.85140 0.00000 0.00000 0.00002 0.00002 -0.85138 D7 -2.93464 0.00000 0.00000 0.00002 0.00002 -2.93462 D8 0.00645 -0.00000 0.00000 -0.00000 -0.00000 0.00644 D9 3.07608 -0.00000 0.00000 -0.00000 -0.00000 3.07608 D10 -0.00818 0.00000 0.00000 0.00000 0.00000 -0.00818 D11 -3.13728 0.00000 0.00000 0.00000 0.00000 -3.13728 D12 -3.07202 0.00000 0.00000 0.00000 0.00000 -3.07202 D13 0.08207 0.00000 0.00000 0.00000 0.00000 0.08207 D14 -1.34768 -0.00000 0.00000 -0.00003 -0.00003 -1.34772 D15 2.79692 -0.00000 0.00000 -0.00004 -0.00004 2.79688 D16 0.74993 -0.00000 0.00000 -0.00004 -0.00004 0.74989 D17 1.70771 -0.00000 0.00000 -0.00003 -0.00003 1.70767 D18 -0.43088 -0.00000 0.00000 -0.00003 -0.00003 -0.43091 D19 -2.47787 -0.00000 0.00000 -0.00003 -0.00003 -2.47790 D20 -0.00287 0.00000 0.00000 0.00001 0.00001 -0.00287 D21 3.13049 -0.00000 0.00000 -0.00000 -0.00000 3.13049 D22 -0.00180 -0.00000 0.00000 -0.00000 -0.00000 -0.00180 D23 -3.13501 0.00000 0.00000 0.00000 0.00000 -3.13501 D24 0.00589 0.00000 0.00000 0.00000 0.00000 0.00589 D25 3.13429 0.00000 0.00000 0.00000 0.00000 3.13429 D26 -0.00628 0.00000 0.00000 0.00000 0.00000 -0.00627 D27 -3.13868 0.00000 0.00000 -0.00001 -0.00001 -3.13869 D28 0.01062 -0.00000 0.00000 -0.00000 -0.00000 0.01062 D29 -3.13839 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3.14144 D120 -0.00298 0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12265 -0.00000 0.00000 -0.00000 -0.00000 3.12265 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 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 0.000041 0.000004 NO Predicted change in Energy=-2.462559D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902557 8.103172 6.706902 2 9 0 -1.698146 11.030764 3.033303 3 9 0 2.321062 9.169917 -0.074328 4 8 0 1.177346 8.315358 4.492196 5 7 0 1.079659 11.286629 4.980822 6 7 0 2.365374 11.070335 5.325906 7 7 0 2.158757 13.024924 4.211949 8 7 0 -0.480471 7.326288 6.511769 9 7 0 3.576951 4.014927 12.028656 10 6 0 2.968332 12.140040 4.844505 11 6 0 0.977428 12.448238 4.315431 12 6 0 0.046899 10.313792 5.240811 13 6 0 0.063489 9.133615 4.239444 14 6 0 -1.258089 8.319203 4.395839 15 6 0 -1.262392 7.089515 3.487069 16 6 0 -1.427845 7.895339 5.824285 17 6 0 -2.170505 7.374883 8.072269 18 6 0 -0.877180 7.027862 7.795473 19 6 0 2.820676 4.525105 11.313118 20 6 0 0.069116 6.385340 8.712503 21 6 0 -0.209277 6.270935 10.078632 22 6 0 0.686438 5.660009 10.934118 23 6 0 1.889786 5.153191 10.432590 24 6 0 2.181270 5.264677 9.070391 25 6 0 1.275632 5.875345 8.223211 26 6 0 0.192688 9.629690 2.811837 27 6 0 1.221298 9.171735 1.994941 28 6 0 1.317615 9.628083 0.693560 29 6 0 0.423886 10.533461 0.153334 30 6 0 -0.604502 11.000344 0.960150 31 6 0 -0.698089 10.542380 2.259006 32 1 0 4.028996 12.289417 4.960907 33 1 0 0.037749 12.824076 3.946374 34 1 0 0.992101 7.854257 5.328250 35 1 0 -2.085126 8.974985 4.125260 36 1 0 -2.727337 7.232246 8.981994 37 1 0 -1.127406 6.672886 10.482565 38 1 0 0.464631 5.578237 11.988082 39 1 0 3.110514 4.872004 8.683981 40 1 0 1.494768 5.956434 7.169148 41 1 0 1.937718 8.464937 2.381638 42 1 0 0.534351 10.864917 -0.868196 43 1 0 -1.329105 11.713516 0.596329 44 1 0 -0.907572 10.831511 5.209350 45 1 0 0.199074 9.921005 6.243255 46 1 0 -0.411919 6.452177 3.721645 47 1 0 -2.177879 6.517979 3.627587 48 1 0 -1.197569 7.387336 2.442094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849405 0.000000 3 F 8.626078 5.410560 0.000000 4 O 4.647102 4.215477 4.784506 0.000000 5 N 5.382545 3.402131 5.619261 3.012764 0.000000 6 N 6.201799 4.665810 5.725039 3.113901 1.348677 7 N 7.487678 4.499064 5.767113 4.818891 2.185701 8 N 2.551103 5.225476 7.390821 2.793795 4.523506 9 N 9.328388 12.568412 13.214893 9.002779 10.430056 10 C 7.364249 5.127081 5.782344 4.237917 2.077012 11 C 6.297064 3.288127 5.641163 4.141487 1.342585 12 C 3.966807 2.903846 5.893298 2.414968 1.442428 13 C 3.993443 2.856099 4.868940 1.405029 2.493534 14 C 2.844636 3.066385 5.789338 2.437344 3.822680 15 C 3.752995 3.991144 5.463768 2.909518 5.033117 16 C 1.731179 4.206368 7.104399 2.955994 4.301146 17 C 1.711879 6.243377 9.474353 4.990944 5.951669 18 C 2.538391 6.274988 8.760760 4.097605 5.467044 19 C 8.171609 11.458564 12.308445 7.974430 9.425885 20 C 3.975452 7.546952 9.488600 4.771177 6.242537 21 C 4.688220 8.631880 10.857685 6.108245 7.266788 22 C 6.059644 9.846528 11.669505 6.985001 8.200927 23 C 6.749051 10.107846 11.256794 6.767211 8.246037 24 C 6.283982 9.205653 9.944663 5.592351 7.362202 25 C 4.971888 7.896635 8.988676 4.459126 6.311378 26 C 5.204069 2.363748 3.615427 2.349602 2.869958 27 C 6.352211 3.613493 2.343365 2.640378 3.661738 28 C 7.503032 4.066538 1.344051 4.021512 4.603044 29 C 7.740851 3.611724 2.347415 4.930862 4.929700 30 C 6.833726 2.344130 3.602712 4.781159 4.368542 31 C 5.531111 1.355791 4.055043 3.669335 3.335053 32 H 8.283692 6.172520 6.164568 4.913729 3.115215 33 H 6.209094 2.657630 5.893423 4.682429 2.125889 34 H 4.138961 4.753357 5.717075 0.972583 3.451022 35 H 2.844842 2.359736 6.090077 3.348653 4.011428 36 H 2.442388 7.132664 10.547885 6.047972 6.851322 37 H 4.410500 8.649182 11.383105 6.625264 7.511786 38 H 6.753081 10.704938 12.721959 8.011748 9.059011 39 H 7.106779 9.642805 9.787914 5.758897 7.680180 40 H 4.915142 7.283456 7.967257 3.582088 5.776856 41 H 6.501311 4.497515 2.583741 2.248332 3.931154 42 H 8.764798 4.498138 2.587584 5.970553 5.889501 43 H 7.269762 2.557574 4.499266 5.745220 5.020773 44 H 3.696818 2.323765 6.411101 3.345478 2.051449 45 H 3.624858 3.890347 6.706625 2.569304 2.057692 46 H 4.223840 4.805377 5.409686 2.567286 5.213661 47 H 3.538386 4.576958 6.401361 3.903288 5.931511 48 H 4.648440 3.724872 4.678754 3.271753 5.180289 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850051 6.687985 0.000000 9 N 9.806812 12.012169 7.606827 0.000000 10 C 1.318929 1.355934 6.151928 10.862776 0.000000 11 C 2.201379 1.318640 5.760534 11.720584 2.082931 12 C 2.440272 3.587302 3.289169 9.910187 3.467998 13 C 3.198431 4.419636 2.953944 9.960784 4.224074 14 C 4.643623 5.818286 2.463276 10.008211 5.715132 15 C 5.691128 6.889034 3.133094 10.287421 6.726772 16 C 4.971670 6.463434 1.301527 8.865653 6.189009 17 C 6.463209 8.097378 2.300812 7.744388 7.715752 18 C 5.740602 7.617303 1.376347 6.843749 7.044895 19 C 8.882232 11.095569 6.465072 1.159408 9.992597 20 C 6.220211 8.288887 2.455739 5.377791 7.515546 21 C 7.228519 9.254292 3.729588 4.819511 8.481727 22 C 7.971355 10.079546 4.867785 3.501339 9.180481 23 C 7.830517 10.036578 5.070828 2.586426 9.011438 24 C 6.910914 9.155675 4.228670 3.501590 8.108526 25 C 6.047301 8.245400 2.849240 4.820646 7.316235 26 C 3.621680 4.165735 4.410023 11.310551 4.258849 27 C 4.001115 4.543239 5.167536 11.524635 4.470233 28 C 4.963519 4.962370 6.510218 12.848989 5.124953 29 C 5.550955 5.068483 7.178685 13.908859 5.573364 30 C 5.280614 4.723211 6.658419 13.740175 5.399284 31 C 4.366854 4.258941 5.336347 12.503186 4.762349 32 H 2.094521 2.144691 6.882813 10.891492 1.077437 33 H 3.224369 2.146985 6.088964 12.467972 3.140519 34 H 3.497005 5.416919 1.961615 8.143546 4.744201 35 H 5.063497 5.866862 3.314898 10.914438 6.006025 36 H 7.350756 8.954460 3.340548 7.705669 8.581719 37 H 7.624186 9.511460 4.075865 5.620153 8.857345 38 H 8.840846 10.899149 5.825710 3.483120 10.017807 39 H 7.088809 9.347460 4.861809 3.484106 8.221079 40 H 5.505223 7.690868 2.492031 5.632029 6.768481 41 H 3.954707 4.918575 4.919568 10.749634 4.542496 42 H 6.462332 5.754320 8.247160 14.916721 6.339176 43 H 6.035873 5.192079 7.413527 14.629961 6.057796 44 H 3.283717 3.899774 3.763682 10.633894 4.107066 45 H 2.618272 4.195340 2.695633 8.930995 3.814369 46 H 5.622668 7.074586 2.924648 9.531931 6.711088 47 H 6.652021 7.841443 3.442828 10.486243 7.718287 48 H 5.880087 6.795565 4.132821 11.228150 6.761251 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439155 1.547846 0.000000 14 C 4.696055 2.528904 1.560222 0.000000 15 C 5.866762 3.896899 2.549975 1.529057 0.000000 16 C 5.365713 2.892098 2.503822 1.499645 2.477762 17 C 7.054236 4.644483 4.772255 3.903893 4.682966 18 C 6.703040 4.263515 4.238443 3.656524 4.326030 19 C 10.730388 8.836043 8.881291 8.881456 9.192100 20 C 7.544402 5.242697 5.249886 4.912726 5.438192 21 C 8.531227 6.309900 6.508876 6.131031 6.725164 22 C 9.485344 7.381088 7.567871 7.321311 7.829430 23 C 9.563982 7.548682 7.585130 7.508336 7.869297 24 C 8.698416 6.686911 6.541539 6.558259 6.808989 25 C 7.652621 5.486740 5.287346 5.200093 5.508795 26 C 3.289502 2.527679 1.516853 2.516186 3.004278 27 C 4.022390 3.635819 2.525820 3.555064 3.568025 28 C 4.602929 4.770997 3.793498 4.696200 4.572139 29 C 4.614740 5.106152 4.334252 5.072556 5.081150 30 C 3.982061 4.384032 3.832056 4.406773 4.702417 31 C 3.266273 3.081951 2.546910 3.134034 3.707945 32 H 3.123128 4.454046 5.119066 6.635899 7.563726 33 H 1.077244 2.824390 3.702168 4.709044 5.898010 34 H 4.704326 2.636355 1.919526 2.479701 3.009571 35 H 4.634533 2.753614 2.157487 1.089612 2.153875 36 H 7.918881 5.584690 5.822001 4.936900 5.688642 37 H 8.707386 6.489312 6.815422 6.306796 7.009192 38 H 10.311617 8.253826 8.534812 8.253654 8.805328 39 H 9.001868 7.131214 6.870197 7.025385 7.144757 40 H 7.110195 4.980098 4.552605 4.566415 4.737459 41 H 4.530828 3.894654 2.722372 3.780400 3.654376 42 H 5.438126 6.153155 5.413603 6.115846 6.037407 43 H 4.437525 5.042205 4.676269 5.095359 5.453643 44 H 2.639341 1.086296 2.183238 2.663899 4.134573 45 H 3.272499 1.087351 2.157226 2.846408 4.213049 46 H 6.183496 4.174979 2.772046 2.157853 1.088361 47 H 6.752560 4.686185 3.498521 2.163477 1.088354 48 H 5.818310 4.236232 2.805392 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715938 6.598199 5.684343 0.000000 20 C 3.586473 2.530809 1.466033 4.218384 0.000000 21 C 4.714135 3.015064 2.496367 3.708436 1.398893 22 C 5.964670 4.392391 3.763910 2.446757 2.417182 23 C 6.305753 5.195478 4.257332 1.427018 2.791367 24 C 5.521169 4.938336 3.753446 2.446555 2.417678 25 C 4.140533 3.761284 2.479083 3.709155 1.398279 26 C 3.835224 6.192009 5.722828 10.258406 6.734904 27 C 4.828149 7.187970 6.530389 10.534591 7.363230 28 C 6.071597 8.466950 7.874989 11.877483 8.739427 29 C 6.522904 8.911622 8.507895 12.899059 9.517990 30 C 5.829130 8.135021 7.910538 12.682449 9.047154 31 C 4.500065 6.781967 6.560212 11.426559 7.714739 32 H 7.059069 8.501001 7.732353 10.104215 8.038236 33 H 5.474209 7.182834 7.017746 11.440565 8.010886 34 H 2.470603 4.214441 3.203799 7.088412 3.802996 35 H 2.117625 4.259870 4.326764 9.774131 5.691205 36 H 3.478434 1.076107 2.207416 6.598727 2.934284 37 H 4.825374 2.718526 2.721963 4.570573 2.155799 38 H 6.851483 5.050294 4.634634 2.667511 3.396655 39 H 6.157526 5.876033 4.619402 2.667716 3.397220 40 H 3.756285 4.032599 2.677010 4.580308 2.144386 41 H 4.848018 7.102746 6.268848 9.801696 6.920712 42 H 7.580100 9.971384 9.579905 13.921384 10.586446 43 H 6.474546 8.684548 8.601585 13.555203 9.809014 44 H 3.044658 4.662573 4.599642 9.535543 5.744079 45 H 2.631677 3.929749 3.455138 7.854428 4.314510 46 H 2.745163 4.782462 4.140527 8.473119 5.014432 47 H 2.699102 4.526537 4.395802 9.382137 5.560840 48 H 3.427872 5.713635 5.374992 10.150553 6.475068 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782773 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015555 9.053928 8.999726 7.885258 6.674643 27 C 8.706736 9.619105 9.369605 8.139327 7.047020 28 C 10.083721 11.000593 10.733161 9.484541 8.413113 29 C 10.820423 11.834051 11.694411 10.505350 9.356625 30 C 10.279603 11.387087 11.407795 10.316706 9.085845 31 C 8.923605 10.050474 10.126595 9.085143 7.826144 32 H 8.965277 9.528955 9.243444 8.345593 7.704801 33 H 8.978267 10.028620 10.214867 9.380552 8.252791 34 H 5.149403 6.027761 5.844303 4.703580 3.518136 35 H 6.802451 8.064191 8.377854 7.511514 6.139680 36 H 2.909872 4.235159 5.267306 5.289004 4.294262 37 H 1.080595 2.125994 3.378671 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399720 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136478 1.079651 41 H 8.286553 9.087258 8.705618 7.418922 6.424043 42 H 11.894987 12.899954 12.734551 11.526081 10.397068 43 H 10.990441 12.148138 12.253618 11.212493 9.951796 44 H 6.707935 7.877708 8.206752 7.445685 6.197849 45 H 5.310356 6.355927 6.568187 5.796826 4.631044 46 H 6.362799 7.338508 7.212628 6.061673 4.841969 47 H 6.749252 7.894671 8.044663 7.084989 5.784417 48 H 7.780732 8.868349 8.852750 7.736702 6.467160 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390002 2.373276 2.711019 2.385951 1.380404 32 H 5.139056 5.138099 5.713539 6.260427 6.255962 33 H 3.393417 4.306793 4.736373 4.447827 3.557529 34 H 3.181755 3.591550 4.973206 5.854977 5.614918 35 H 2.709642 3.938199 4.876654 4.949766 4.038843 36 H 7.234993 8.256649 9.528894 9.938484 9.113450 37 H 8.326188 9.154257 10.513608 11.135688 10.472665 38 H 10.034525 10.646532 12.028926 12.830321 12.335217 39 H 8.101319 8.173132 9.470038 10.584989 10.536388 40 H 5.845886 6.097981 7.446183 8.444975 8.270407 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898795 4.197543 5.176105 5.236879 4.263338 45 H 3.443768 4.433342 5.668867 6.124767 5.451780 46 H 3.360043 3.611772 4.716669 5.485279 5.324356 47 H 3.995971 4.611112 5.522657 5.913012 5.448150 48 H 2.664147 3.038905 3.795322 4.214931 3.949901 31 32 33 34 35 31 C 0.000000 32 H 5.718193 0.000000 33 H 2.931690 4.152732 0.000000 34 H 4.416221 5.387793 5.245901 0.000000 35 H 2.804194 7.004731 4.399330 3.488917 0.000000 36 H 7.763595 9.348377 8.016966 5.250805 5.199754 37 H 9.098583 9.413958 9.050775 5.696921 6.828778 38 H 10.984059 10.350160 10.832981 7.057751 8.936617 39 H 9.377576 8.350024 9.753064 4.964115 8.038101 40 H 7.067462 7.169750 7.724875 2.691340 5.585029 41 H 3.358316 5.064851 5.006034 3.154306 4.414028 42 H 3.376734 6.944075 5.221590 6.904315 5.947110 43 H 2.129375 6.934727 3.784763 6.532455 4.530395 44 H 2.971869 5.153340 2.541467 3.533687 2.451240 45 H 4.131011 4.682103 3.705336 2.395323 3.255522 46 H 4.353270 7.438472 6.391698 2.553093 3.054028 47 H 4.500955 8.579774 6.691599 3.837534 2.508617 48 H 3.199578 7.595511 5.774687 3.652748 2.478192 36 37 38 39 40 36 H 0.000000 37 H 2.263708 0.000000 38 H 4.686253 2.449371 0.000000 39 H 6.303972 4.943486 4.291451 0.000000 40 H 4.768677 4.285771 4.942301 2.466038 0.000000 41 H 8.176000 8.844855 10.138382 7.348752 5.423011 42 H 10.993687 12.213695 13.900998 11.567010 9.466494 43 H 9.610214 11.098932 13.062587 11.485932 9.182604 44 H 5.522599 6.719322 8.685105 7.983346 5.777407 45 H 4.826385 5.502869 7.206468 6.318706 4.272461 46 H 5.800081 6.802256 8.358594 6.287231 3.970705 47 H 5.429711 6.936729 8.818381 7.499564 5.132867 48 H 6.718224 8.072455 9.857060 7.990471 5.625051 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517424 0.000000 44 H 4.657500 6.246345 4.715462 0.000000 45 H 4.478293 7.181652 6.118513 1.767101 0.000000 46 H 3.371589 6.436951 6.187933 4.651614 4.331812 47 H 4.720294 6.816460 6.074747 4.766783 4.906344 48 H 3.315856 5.104032 4.705315 4.427657 4.776915 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389120 0.0704130 0.0657429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6402884542 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6004366194 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= -0.000017 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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2243. Iteration 1 A*A^-1 deviation from orthogonality is 3.37D-15 for 3554 3306. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2243. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1211 313. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000083 0.000005654 0.000002177 2 9 0.000002865 0.000004250 0.000002043 3 9 -0.000002748 -0.000002382 -0.000001230 4 8 -0.000001029 -0.000001297 -0.000000691 5 7 0.000004895 -0.000001047 0.000000182 6 7 0.000004672 -0.000003953 -0.000001311 7 7 0.000007281 -0.000003193 -0.000000547 8 7 -0.000001465 0.000001212 0.000000302 9 7 -0.000003654 -0.000007379 -0.000003331 10 6 0.000006134 -0.000004580 -0.000000521 11 6 0.000006303 -0.000000834 0.000000522 12 6 0.000003118 0.000000594 0.000000594 13 6 0.000000304 0.000000574 0.000000338 14 6 -0.000001161 0.000003216 0.000001078 15 6 -0.000004027 0.000003377 0.000000819 16 6 -0.000000874 0.000003139 0.000001145 17 6 -0.000000355 0.000003959 0.000001444 18 6 -0.000001018 0.000001790 0.000000495 19 6 -0.000003177 -0.000005930 -0.000002614 20 6 -0.000001595 -0.000000268 -0.000000267 21 6 -0.000000903 -0.000000053 -0.000000109 22 6 -0.000001397 -0.000001891 -0.000000903 23 6 -0.000002639 -0.000003975 -0.000001900 24 6 -0.000003401 -0.000004198 -0.000001997 25 6 -0.000002893 -0.000002335 -0.000001281 26 6 0.000000198 0.000000853 0.000000424 27 6 -0.000001193 -0.000000870 -0.000000540 28 6 -0.000001290 -0.000000761 -0.000000407 29 6 -0.000000067 0.000001038 0.000000378 30 6 0.000001392 0.000002764 0.000001132 31 6 0.000001341 0.000002726 0.000001227 32 1 0.000006587 -0.000006656 -0.000001782 33 1 0.000006832 0.000000887 0.000001206 34 1 -0.000001303 -0.000001188 -0.000000576 35 1 -0.000000150 0.000004766 0.000001793 36 1 0.000000107 0.000004828 0.000001864 37 1 0.000000154 0.000001520 0.000000611 38 1 -0.000000802 -0.000001722 -0.000000739 39 1 -0.000004420 -0.000005797 -0.000002780 40 1 -0.000003494 -0.000002498 -0.000001393 41 1 -0.000002294 -0.000002243 -0.000001155 42 1 -0.000000178 0.000001065 0.000000391 43 1 0.000002431 0.000004136 0.000001909 44 1 0.000003934 0.000002350 0.000001365 45 1 0.000003100 0.000000073 0.000000437 46 1 -0.000005011 0.000001757 0.000000064 47 1 -0.000004972 0.000005016 0.000001318 48 1 -0.000004221 0.000003506 0.000000816 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007379 RMS 0.000002781 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 0.000000048 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= 2.14D-11 DEPred=-2.46D-11 R=-8.68D-01 Trust test=-8.68D-01 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-6.39274944D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18302828D-03 Quartic linear search produced a step of -0.73149. Iteration 1 RMS(Cart)= 0.00003017 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 -0.00000 0.00000 0.00000 0.00000 3.27146 R2 3.23498 -0.00000 -0.00000 0.00000 -0.00000 3.23498 R3 2.56207 0.00000 0.00000 -0.00000 -0.00000 2.56207 R4 2.53989 -0.00000 0.00000 0.00000 0.00000 2.53989 R5 2.65512 0.00000 0.00000 -0.00000 0.00000 2.65512 R6 1.83792 0.00000 -0.00000 0.00000 -0.00000 1.83791 R7 2.54863 0.00000 -0.00000 0.00000 -0.00000 2.54863 R8 2.53712 -0.00000 -0.00000 0.00000 0.00000 2.53712 R9 2.72579 0.00000 0.00000 -0.00000 0.00000 2.72579 R10 2.49241 -0.00000 0.00000 0.00000 0.00000 2.49241 R11 2.56234 0.00000 -0.00000 -0.00000 -0.00000 2.56234 R12 2.49187 -0.00000 0.00000 0.00000 0.00000 2.49187 R13 2.45953 0.00000 -0.00000 0.00000 -0.00000 2.45953 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19096 -0.00000 -0.00000 0.00000 -0.00000 2.19096 R16 2.03606 0.00000 0.00000 -0.00000 0.00000 2.03606 R17 2.03570 -0.00000 -0.00000 0.00000 -0.00000 2.03570 R18 2.92501 -0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 -0.00000 0.00000 2.05280 R20 2.05480 0.00000 0.00000 -0.00000 0.00000 2.05480 R21 2.94839 0.00000 -0.00000 -0.00000 -0.00000 2.94839 R22 2.86644 -0.00000 -0.00000 0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05907 0.00000 0.00000 -0.00000 0.00000 2.05907 R26 2.05670 0.00000 -0.00000 -0.00000 -0.00000 2.05670 R27 2.05669 0.00000 0.00000 -0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 -0.00000 0.00000 2.05700 R29 2.58397 0.00000 0.00000 -0.00000 0.00000 2.58397 R30 2.03355 0.00000 -0.00000 0.00000 -0.00000 2.03355 R31 2.77040 0.00000 0.00000 -0.00000 0.00000 2.77040 R32 2.69667 0.00000 0.00000 -0.00000 0.00000 2.69667 R33 2.64352 0.00000 0.00000 -0.00000 0.00000 2.64352 R34 2.64236 0.00000 0.00000 -0.00000 -0.00000 2.64236 R35 2.60987 0.00000 -0.00000 0.00000 -0.00000 2.60987 R36 2.04203 -0.00000 -0.00000 0.00000 -0.00000 2.04203 R37 2.64321 0.00000 -0.00000 0.00000 -0.00000 2.64321 R38 2.04119 0.00000 0.00000 -0.00000 0.00000 2.04119 R39 2.64087 -0.00000 -0.00000 0.00000 -0.00000 2.64087 R40 2.61221 0.00000 0.00000 -0.00000 0.00000 2.61221 R41 2.04143 -0.00000 -0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 -0.00000 0.00000 -0.00000 2.04024 R43 2.62874 0.00000 0.00000 -0.00000 -0.00000 2.62874 R44 2.62672 0.00000 0.00000 -0.00000 -0.00000 2.62672 R45 2.61242 -0.00000 -0.00000 0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 0.00000 -0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 -0.00000 -0.00000 0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 -0.00000 0.00000 2.60859 R51 2.04058 -0.00000 -0.00000 0.00000 -0.00000 2.04058 A1 1.56208 -0.00000 -0.00000 0.00000 -0.00000 1.56208 A2 1.85433 0.00000 -0.00000 0.00000 -0.00000 1.85433 A3 1.91575 0.00000 0.00000 -0.00000 0.00000 1.91575 A4 2.12737 -0.00000 0.00000 -0.00000 0.00000 2.12737 A5 2.23743 -0.00000 -0.00000 0.00000 -0.00000 2.23743 A6 1.78478 -0.00000 0.00000 -0.00000 0.00000 1.78478 A7 1.78531 0.00000 0.00000 0.00000 0.00000 1.78531 A8 1.95806 -0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01154 -0.00000 -0.00000 0.00000 -0.00000 2.01154 A10 2.12122 0.00000 0.00000 -0.00000 0.00000 2.12122 A11 2.15040 -0.00000 -0.00000 0.00000 -0.00000 2.15040 A12 1.92736 -0.00000 -0.00000 -0.00000 -0.00000 1.92736 A13 2.13894 0.00000 0.00000 0.00000 0.00000 2.13894 A14 2.21680 0.00000 -0.00000 -0.00000 -0.00000 2.21680 A15 1.97138 -0.00000 -0.00000 0.00000 0.00000 1.97138 A16 1.87805 0.00000 -0.00000 -0.00000 -0.00000 1.87805 A17 1.88557 0.00000 0.00000 0.00000 0.00000 1.88557 A18 1.93271 0.00000 -0.00000 -0.00000 -0.00000 1.93271 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89846 -0.00000 -0.00000 -0.00000 -0.00000 1.89845 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.701248D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902569 8.103141 6.706890 2 9 0 -1.698131 11.030775 3.033323 3 9 0 2.321049 9.169917 -0.074338 4 8 0 1.177343 8.315334 4.492184 5 7 0 1.079676 11.286614 4.980816 6 7 0 2.365401 11.070306 5.325853 7 7 0 2.158758 13.024921 4.211949 8 7 0 -0.480472 7.326291 6.511771 9 7 0 3.576956 4.014969 12.028678 10 6 0 2.968349 12.140019 4.844459 11 6 0 0.977430 12.448240 4.315454 12 6 0 0.046919 10.313777 5.240815 13 6 0 0.063493 9.133604 4.239442 14 6 0 -1.258092 8.319204 4.395839 15 6 0 -1.262411 7.089521 3.487062 16 6 0 -1.427848 7.895333 5.824283 17 6 0 -2.170518 7.374854 8.072258 18 6 0 -0.877186 7.027852 7.795470 19 6 0 2.820679 4.525137 11.313136 20 6 0 0.069111 6.385340 8.712505 21 6 0 -0.209299 6.270908 10.078628 22 6 0 0.686418 5.659992 10.934120 23 6 0 1.889786 5.153212 10.432603 24 6 0 2.181289 5.264724 9.070409 25 6 0 1.275648 5.875381 8.223225 26 6 0 0.192690 9.629687 2.811838 27 6 0 1.221293 9.171729 1.994935 28 6 0 1.317609 9.628086 0.693556 29 6 0 0.423886 10.533476 0.153342 30 6 0 -0.604496 11.000362 0.960165 31 6 0 -0.698081 10.542389 2.259018 32 1 0 4.029017 12.289388 4.960830 33 1 0 0.037742 12.824091 3.946435 34 1 0 0.992101 7.854239 5.328243 35 1 0 -2.085124 8.974995 4.125267 36 1 0 -2.727355 7.232206 8.981979 37 1 0 -1.127444 6.672829 10.482553 38 1 0 0.464597 5.578200 11.988079 39 1 0 3.110548 4.872080 8.684008 40 1 0 1.494799 5.956490 7.169166 41 1 0 1.937708 8.464922 2.381623 42 1 0 0.534350 10.864938 -0.868187 43 1 0 -1.329093 11.713543 0.596351 44 1 0 -0.907552 10.831498 5.209368 45 1 0 0.199105 9.920985 6.243256 46 1 0 -0.411943 6.452174 3.721629 47 1 0 -2.177903 6.517992 3.627581 48 1 0 -1.197591 7.387348 2.442088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849414 0.000000 3 F 8.626080 5.410560 0.000000 4 O 4.647110 4.215477 4.784506 0.000000 5 N 5.382575 3.402116 5.619252 3.012773 0.000000 6 N 6.201842 4.665785 5.724989 3.113897 1.348677 7 N 7.487703 4.499041 5.767118 4.818912 2.185701 8 N 2.551103 5.225467 7.390826 2.793794 4.523499 9 N 9.328389 12.568393 13.214908 9.002779 10.430034 10 C 7.364286 5.127052 5.782307 4.237926 2.077012 11 C 6.297082 3.288113 5.641187 4.141510 1.342585 12 C 3.966833 2.903843 5.893296 2.414970 1.442428 13 C 3.993454 2.856098 4.868940 1.405029 2.493534 14 C 2.844635 3.066383 5.789339 2.437343 3.822679 15 C 3.752978 3.991143 5.463772 2.909517 5.033117 16 C 1.731180 4.206365 7.104402 2.955995 4.301151 17 C 1.711879 6.243379 9.474358 4.990953 5.951693 18 C 2.538391 6.274982 8.760767 4.097609 5.467051 19 C 8.171609 11.458546 12.308460 7.974430 9.425866 20 C 3.975452 7.546941 9.488609 4.771180 6.242534 21 C 4.688219 8.631876 10.857700 6.108258 7.266806 22 C 6.059643 9.846521 11.669521 6.985011 8.200936 23 C 6.749051 10.107831 11.256807 6.767213 8.246022 24 C 6.283983 9.205632 9.944671 5.592341 7.362166 25 C 4.971889 7.896615 8.988681 4.459114 6.311344 26 C 5.204076 2.363748 3.615427 2.349602 2.869950 27 C 6.352216 3.613493 2.343365 2.640378 3.661732 28 C 7.503036 4.066538 1.344051 4.021513 4.603034 29 C 7.740855 3.611724 2.347415 4.930862 4.929684 30 C 6.833731 2.344130 3.602713 4.781159 4.368525 31 C 5.531118 1.355791 4.055043 3.669335 3.335037 32 H 8.283735 6.172488 6.164509 4.913733 3.115215 33 H 6.209099 2.657632 5.893479 4.682459 2.125890 34 H 4.138971 4.753355 5.717079 0.972583 3.451025 35 H 2.844842 2.359733 6.090078 3.348652 4.011422 36 H 2.442387 7.132667 10.547890 6.047982 6.851351 37 H 4.410498 8.649186 11.383124 6.625284 7.511825 38 H 6.753080 10.704934 12.721979 8.011763 9.059031 39 H 7.106781 9.642778 9.787918 5.758878 7.680125 40 H 4.915146 7.283431 7.967255 3.582061 5.776801 41 H 6.501316 4.497515 2.583741 2.248332 3.931153 42 H 8.764801 4.498138 2.587584 5.970553 5.889484 43 H 7.269767 2.557575 4.499266 5.745220 5.020753 44 H 3.696837 2.323768 6.411105 3.345478 2.051449 45 H 3.624899 3.890348 6.706620 2.569303 2.057694 46 H 4.223825 4.805376 5.409690 2.567285 5.213664 47 H 3.538359 4.576957 6.401366 3.903287 5.931510 48 H 4.648424 3.724871 4.678759 3.271753 5.180286 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850056 6.687982 0.000000 9 N 9.806810 12.012152 7.606829 0.000000 10 C 1.318929 1.355934 6.151932 10.862774 0.000000 11 C 2.201379 1.318640 5.760525 11.720556 2.082932 12 C 2.440272 3.587302 3.289155 9.910158 3.467998 13 C 3.198419 4.419643 2.953939 9.960776 4.224070 14 C 4.643618 5.818286 2.463278 10.008215 5.715128 15 C 5.691118 6.889038 3.133106 10.287447 6.726767 16 C 4.971682 6.463439 1.301527 8.865654 6.189019 17 C 6.463255 8.097400 2.300812 7.744389 7.715791 18 C 5.740628 7.617311 1.376348 6.843749 7.044917 19 C 8.882234 11.095555 6.465073 1.159408 9.992598 20 C 6.220230 8.288888 2.455740 5.377792 7.515563 21 C 7.228567 9.254314 3.729590 4.819511 8.481772 22 C 7.971394 10.079561 4.867787 3.501339 9.180518 23 C 7.830524 10.036568 5.070830 2.586426 9.011444 24 C 6.910888 9.155644 4.228671 3.501590 8.108502 25 C 6.047278 8.245371 2.849240 4.820646 7.316214 26 C 3.621647 4.165735 4.410021 11.310547 4.258826 27 C 4.001074 4.543246 5.167538 11.524641 4.470206 28 C 4.963470 4.962369 6.510221 12.848997 5.124914 29 C 5.550904 5.068469 7.178685 13.908861 5.573316 30 C 5.280569 4.723189 6.658417 13.740169 5.399239 31 C 4.366817 4.258924 5.336342 12.503177 4.762314 32 H 2.094521 2.144691 6.882821 10.891503 1.077437 33 H 3.224369 2.146985 6.088949 12.467932 3.140519 34 H 3.497005 5.416932 1.961617 8.143544 4.744208 35 H 5.063488 5.866852 3.314896 10.914437 6.006014 36 H 7.350811 8.954487 3.340548 7.705669 8.581768 37 H 7.624259 9.511503 4.075868 5.620152 8.857415 38 H 8.840901 10.899176 5.825712 3.483120 10.017861 39 H 7.088756 9.347408 4.861809 3.484106 8.221028 40 H 5.505167 7.690819 2.492030 5.632028 6.768430 41 H 3.954672 4.918592 4.919573 10.749646 4.542480 42 H 6.462279 5.754303 8.247161 14.916725 6.339125 43 H 6.035828 5.192048 7.413523 14.629951 6.057748 44 H 3.283720 3.899770 3.763659 10.633856 4.107066 45 H 2.618283 4.195339 2.695619 8.930959 3.814375 46 H 5.622661 7.074597 2.924665 9.531965 6.711088 47 H 6.652014 7.841444 3.442843 10.486275 7.718282 48 H 5.880067 6.795567 4.132833 11.228177 6.761237 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439166 1.547847 0.000000 14 C 4.696057 2.528904 1.560222 0.000000 15 C 5.866770 3.896899 2.549975 1.529057 0.000000 16 C 5.365713 2.892100 2.503823 1.499645 2.477762 17 C 7.054246 4.644498 4.772262 3.903892 4.682959 18 C 6.703038 4.263512 4.238444 3.656525 4.326036 19 C 10.730362 8.836016 8.881284 8.881459 9.192124 20 C 7.544392 5.242684 5.249884 4.912729 5.438205 21 C 8.531233 6.309903 6.508882 6.131034 6.725171 22 C 9.485342 7.381083 7.567874 7.321314 7.829442 23 C 9.563960 7.548659 7.585124 7.508339 7.869319 24 C 8.698378 6.686872 6.541524 6.558262 6.809018 25 C 7.652586 5.486702 5.287331 5.200095 5.508822 26 C 3.289516 2.527678 1.516853 2.516186 3.004279 27 C 4.022412 3.635817 2.525820 3.555065 3.568027 28 C 4.602948 4.770994 3.793498 4.696201 4.572143 29 C 4.614750 5.106149 4.334252 5.072557 5.081153 30 C 3.982060 4.384028 3.832056 4.406773 4.702419 31 C 3.266272 3.081948 2.546910 3.134034 3.707945 32 H 3.123128 4.454047 5.119058 6.635894 7.563717 33 H 1.077244 2.824390 3.702189 4.709050 5.898026 34 H 4.704338 2.636349 1.919525 2.479705 3.009579 35 H 4.634527 2.753614 2.157486 1.089612 2.153875 36 H 7.918894 5.584709 5.822010 4.936899 5.688632 37 H 8.707409 6.489334 6.815437 6.306799 7.009190 38 H 10.311625 8.253830 8.534820 8.253657 8.805336 39 H 9.001814 7.131162 6.870175 7.025388 7.144793 40 H 7.110144 4.980044 4.552579 4.566418 4.737495 41 H 4.530856 3.894654 2.722372 3.780402 3.654379 42 H 5.438134 6.153151 5.413603 6.115847 6.037410 43 H 4.437517 5.042202 4.676268 5.095359 5.453644 44 H 2.639335 1.086296 2.183238 2.663893 4.134569 45 H 3.272495 1.087351 2.157227 2.846414 4.213054 46 H 6.183509 4.174980 2.772046 2.157853 1.088361 47 H 6.752564 4.686185 3.498522 2.163478 1.088354 48 H 5.818320 4.236232 2.805392 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715940 6.598199 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714136 3.015062 2.496367 3.708436 1.398893 22 C 5.964671 4.392390 3.763910 2.446757 2.417182 23 C 6.305755 5.195478 4.257332 1.427018 2.791368 24 C 5.521170 4.938338 3.753446 2.446555 2.417678 25 C 4.140534 3.761286 2.479084 3.709156 1.398279 26 C 3.835225 6.192015 5.722829 10.258403 6.734904 27 C 4.828151 7.187976 6.530393 10.534597 7.363235 28 C 6.071599 8.466955 7.874994 11.877491 8.739432 29 C 6.522905 8.911625 8.507897 12.899061 9.517992 30 C 5.829130 8.135023 7.910537 12.682444 9.047151 31 C 4.500064 6.781970 6.560210 11.426551 7.714735 32 H 7.059082 8.501050 7.732384 10.104230 8.038264 33 H 5.474205 7.182827 7.017731 11.440528 8.010863 34 H 2.470607 4.214450 3.203805 7.088411 3.803000 35 H 2.117625 4.259869 4.326762 9.774130 5.691203 36 H 3.478433 1.076107 2.207416 6.598727 2.934284 37 H 4.825375 2.718522 2.721963 4.570572 2.155799 38 H 6.851484 5.050292 4.634634 2.667511 3.396655 39 H 6.157527 5.876035 4.619403 2.667716 3.397221 40 H 3.756287 4.032602 2.677011 4.580308 2.144386 41 H 4.848021 7.102753 6.268855 9.801707 6.920721 42 H 7.580101 9.971387 9.579907 13.921387 10.586449 43 H 6.474546 8.684549 8.601583 13.555193 9.809010 44 H 3.044650 4.662576 4.599628 9.535507 5.744055 45 H 2.631688 3.929777 3.455140 7.854395 4.314496 46 H 2.745164 4.782457 4.140536 8.473152 5.014451 47 H 2.699101 4.526524 4.395807 9.382167 5.560856 48 H 3.427872 5.713629 5.374997 10.150578 6.475081 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015562 9.053933 8.999723 7.885249 6.674633 27 C 8.706748 9.619117 9.369611 8.139326 7.047018 28 C 10.083733 11.000605 10.733168 9.484542 8.413112 29 C 10.820431 11.834058 11.694414 10.505347 9.356621 30 C 10.279606 11.387088 11.407791 10.316695 9.085836 31 C 8.923608 10.050474 10.126588 9.085129 7.826131 32 H 8.965338 9.529010 9.243463 8.345576 7.704787 33 H 8.978254 10.028600 10.214834 9.380508 8.252752 34 H 5.149414 6.027771 5.844303 4.703570 3.518125 35 H 6.802450 8.064190 8.377853 7.511513 6.139679 36 H 2.909869 4.235157 5.267307 5.289006 4.294265 37 H 1.080595 2.125993 3.378670 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399719 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286569 9.087274 8.705630 7.418926 6.424045 42 H 11.894995 12.899962 12.734554 11.526080 10.397066 43 H 10.990441 12.148136 12.253610 11.212480 9.951784 44 H 6.707924 7.877690 8.206718 7.445640 6.197806 45 H 5.310362 6.355922 6.568158 5.796777 4.630998 46 H 6.362811 7.338526 7.212657 6.061711 4.842005 47 H 6.749256 7.894682 8.044690 7.085027 5.784453 48 H 7.780739 8.868362 8.852773 7.736731 6.467186 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390002 2.373276 2.711019 2.385951 1.380404 32 H 5.139025 5.138059 5.713483 6.260363 6.255905 33 H 3.393454 4.306842 4.736425 4.447874 3.557564 34 H 3.181755 3.591553 4.973209 5.854979 5.614919 35 H 2.709641 3.938199 4.876654 4.949766 4.038842 36 H 7.234999 8.256655 9.528899 9.938487 9.113453 37 H 8.326202 9.154274 10.513624 11.135701 10.472674 38 H 10.034534 10.646547 12.028942 12.830332 12.335221 39 H 8.101303 8.173125 9.470034 10.584981 10.536373 40 H 5.845868 6.097970 7.446176 8.444966 8.270392 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140641 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898798 4.197546 5.176108 5.236883 4.263342 45 H 3.443766 4.433338 5.668863 6.124763 5.451777 46 H 3.360043 3.611774 4.716672 5.485281 5.324357 47 H 3.995972 4.611115 5.522661 5.913016 5.448152 48 H 2.664148 3.038908 3.795327 4.214935 3.949903 31 32 33 34 35 31 C 0.000000 32 H 5.718151 0.000000 33 H 2.931719 4.152732 0.000000 34 H 4.416221 5.387800 5.245915 0.000000 35 H 2.804193 7.004719 4.399327 3.488920 0.000000 36 H 7.763599 9.348437 8.016959 5.250816 5.199752 37 H 9.098592 9.414045 9.050775 5.696940 6.828778 38 H 10.984062 10.350234 10.832967 7.057764 8.936616 39 H 9.377556 8.349976 9.753011 4.964097 8.038100 40 H 7.067443 7.169700 7.724827 2.691311 5.585029 41 H 3.358316 5.064821 5.006082 3.154310 4.414029 42 H 3.376734 6.944004 5.221636 6.904316 5.947110 43 H 2.129375 6.934668 3.784787 6.532455 4.530394 44 H 2.971873 5.153341 2.541457 3.533679 2.451235 45 H 4.131009 4.682112 3.705327 2.395315 3.255530 46 H 4.353271 7.438468 6.391719 2.553103 3.054028 47 H 4.500956 8.579767 6.691608 3.837542 2.508617 48 H 3.199580 7.595491 5.774711 3.652756 2.478191 36 37 38 39 40 36 H 0.000000 37 H 2.263700 0.000000 38 H 4.686249 2.449370 0.000000 39 H 6.303975 4.943485 4.291451 0.000000 40 H 4.768681 4.285771 4.942301 2.466037 0.000000 41 H 8.176007 8.844876 10.138402 7.348750 5.423003 42 H 10.993690 12.213707 13.901008 11.567004 9.466487 43 H 9.610217 11.098939 13.062588 11.485914 9.182588 44 H 5.522607 6.719328 8.685094 7.983291 5.777353 45 H 4.826417 5.502899 7.206474 6.318641 4.272395 46 H 5.800074 6.802259 8.358608 6.287276 3.970753 47 H 5.429693 6.936719 8.818386 7.499613 5.132918 48 H 6.718215 8.072455 9.857069 7.990507 5.625085 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517424 0.000000 44 H 4.657502 6.246348 4.715466 0.000000 45 H 4.478289 7.181647 6.118511 1.767101 0.000000 46 H 3.371592 6.436954 6.187934 4.651610 4.331816 47 H 4.720297 6.816464 6.074749 4.766778 4.906351 48 H 3.315860 5.104036 4.705317 4.427655 4.776919 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389121 0.0704131 0.0657428 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6405328262 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6006809850 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= 0.000007 -0.000004 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000016 -0.000013 0.000013 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2363. Iteration 1 A*A^-1 deviation from orthogonality is 4.79D-15 for 1363 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 196. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3188 385. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 A.U. after 3 cycles NFock= 3 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 0.000000064 0.000005723 0.000002195 2 9 0.000002852 0.000004286 0.000002025 3 9 -0.000002745 -0.000002384 -0.000001229 4 8 -0.000001019 -0.000001290 -0.000000647 5 7 0.000004710 -0.000001319 0.000000176 6 7 0.000004622 -0.000003679 -0.000000887 7 7 0.000007471 -0.000003114 -0.000000364 8 7 -0.000001536 0.000001242 0.000000297 9 7 -0.000003600 -0.000007450 -0.000003275 10 6 0.000006125 -0.000004632 -0.000000923 11 6 0.000006378 -0.000000894 0.000000391 12 6 0.000003134 0.000000565 0.000000590 13 6 0.000000182 0.000000803 0.000000367 14 6 -0.000001108 0.000003154 0.000001086 15 6 -0.000003993 0.000003378 0.000000813 16 6 -0.000000790 0.000003085 0.000001177 17 6 -0.000000275 0.000003976 0.000001523 18 6 -0.000001037 0.000001743 0.000000392 19 6 -0.000003365 -0.000005765 -0.000002814 20 6 -0.000001627 -0.000000248 -0.000000317 21 6 -0.000000856 -0.000000039 -0.000000057 22 6 -0.000001257 -0.000001945 -0.000000921 23 6 -0.000002623 -0.000004005 -0.000001815 24 6 -0.000003457 -0.000004211 -0.000001914 25 6 -0.000002861 -0.000002401 -0.000001268 26 6 0.000000172 0.000000817 0.000000406 27 6 -0.000001204 -0.000000860 -0.000000545 28 6 -0.000001370 -0.000000683 -0.000000488 29 6 -0.000000025 0.000000997 0.000000421 30 6 0.000001392 0.000002736 0.000001168 31 6 0.000001404 0.000002659 0.000001146 32 1 0.000006541 -0.000006668 -0.000001761 33 1 0.000006786 0.000000902 0.000001170 34 1 -0.000001348 -0.000001205 -0.000000620 35 1 -0.000000137 0.000004720 0.000001792 36 1 0.000000100 0.000004815 0.000001882 37 1 0.000000134 0.000001564 0.000000616 38 1 -0.000000804 -0.000001696 -0.000000777 39 1 -0.000004445 -0.000005808 -0.000002788 40 1 -0.000003511 -0.000002509 -0.000001395 41 1 -0.000002279 -0.000002249 -0.000001135 42 1 -0.000000177 0.000001056 0.000000407 43 1 0.000002415 0.000004144 0.000001898 44 1 0.000004051 0.000002360 0.000001419 45 1 0.000003119 0.000000046 0.000000379 46 1 -0.000005026 0.000001762 0.000000062 47 1 -0.000004967 0.000005027 0.000001321 48 1 -0.000004209 0.000003494 0.000000818 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007471 RMS 0.000002782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000205 RMS 0.000000029 Search for a local minimum. Step number 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= -5.09D-11 DEPred=-2.70D-11 R= 1.89D+00 Trust test= 1.89D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-1.43603619D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18302830D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002510 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 0.00000 0.00000 -0.00000 -0.00000 3.27146 R2 3.23498 0.00000 0.00000 0.00000 0.00000 3.23498 R3 2.56207 0.00000 0.00000 0.00000 0.00000 2.56207 R4 2.53989 -0.00000 0.00000 -0.00000 -0.00000 2.53989 R5 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R6 1.83791 0.00000 0.00000 0.00000 0.00000 1.83792 R7 2.54863 0.00000 0.00000 0.00000 0.00000 2.54863 R8 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R9 2.72579 -0.00000 0.00000 -0.00000 -0.00000 2.72579 R10 2.49241 -0.00000 0.00000 -0.00000 -0.00000 2.49241 R11 2.56234 -0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49187 0.00000 0.00000 -0.00000 -0.00000 2.49187 R13 2.45953 -0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19096 0.00000 0.00000 0.00000 0.00000 2.19096 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92501 -0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05480 -0.00000 0.00000 -0.00000 -0.00000 2.05480 R21 2.94839 -0.00000 0.00000 0.00000 0.00000 2.94839 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05907 0.00000 0.00000 0.00000 0.00000 2.05907 R26 2.05670 -0.00000 0.00000 0.00000 0.00000 2.05670 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58397 0.00000 0.00000 0.00000 0.00000 2.58397 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69667 -0.00000 0.00000 -0.00000 -0.00000 2.69667 R33 2.64352 0.00000 0.00000 -0.00000 -0.00000 2.64352 R34 2.64236 0.00000 0.00000 0.00000 0.00000 2.64236 R35 2.60987 0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64087 -0.00000 0.00000 -0.00000 -0.00000 2.64087 R40 2.61221 -0.00000 0.00000 -0.00000 -0.00000 2.61221 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62874 0.00000 0.00000 0.00000 0.00000 2.62874 R44 2.62672 0.00000 0.00000 0.00000 0.00000 2.62672 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 -0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85433 -0.00000 0.00000 0.00000 0.00000 1.85433 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12737 -0.00000 0.00000 -0.00000 -0.00000 2.12737 A5 2.23743 0.00000 0.00000 0.00000 0.00000 2.23743 A6 1.78478 0.00000 0.00000 -0.00000 -0.00000 1.78478 A7 1.78531 -0.00000 0.00000 -0.00000 -0.00000 1.78531 A8 1.95806 0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01154 0.00000 0.00000 0.00000 0.00000 2.01154 A10 2.12122 -0.00000 0.00000 -0.00000 -0.00000 2.12122 A11 2.15040 -0.00000 0.00000 0.00000 0.00000 2.15040 A12 1.92736 -0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13894 0.00000 0.00000 -0.00000 -0.00000 2.13894 A14 2.21680 0.00000 0.00000 0.00000 0.00000 2.21680 A15 1.97138 0.00000 0.00000 -0.00000 -0.00000 1.97138 A16 1.87805 0.00000 0.00000 0.00000 0.00000 1.87805 A17 1.88557 -0.00000 0.00000 -0.00000 -0.00000 1.88557 A18 1.93271 -0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89845 0.00000 0.00000 0.00000 0.00000 1.89846 A21 1.91363 0.00000 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-0.00917 -0.00000 0.00000 -0.00000 -0.00000 -0.00917 D103 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D104 3.13875 -0.00000 0.00000 0.00000 0.00000 3.13876 D105 0.02865 -0.00000 0.00000 0.00000 0.00000 0.02865 D106 -3.13394 0.00000 0.00000 0.00000 0.00000 -3.13394 D107 -3.11940 -0.00000 0.00000 0.00000 0.00000 -3.11940 D108 0.00120 0.00000 0.00000 -0.00000 -0.00000 0.00120 D109 3.14133 -0.00000 0.00000 0.00000 0.00000 3.14133 D110 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D111 0.00109 0.00000 0.00000 -0.00000 -0.00000 0.00109 D112 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D113 -3.13827 0.00000 0.00000 -0.00000 -0.00000 -3.13827 D114 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D115 0.00435 0.00000 0.00000 -0.00000 -0.00000 0.00435 D116 -3.14157 0.00000 0.00000 -0.00000 -0.00000 -3.14157 D117 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D118 3.13423 0.00000 0.00000 0.00000 0.00000 3.13423 D119 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 D120 -0.00298 0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12265 0.00000 0.00000 -0.00000 -0.00000 3.12265 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13695 -0.00000 0.00000 0.00000 0.00000 -3.13695 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 0.000025 0.000004 NO Predicted change in Energy=-9.902172D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902559 8.103167 6.706900 2 9 0 -1.698144 11.030766 3.033307 3 9 0 2.321060 9.169918 -0.074329 4 8 0 1.177345 8.315354 4.492194 5 7 0 1.079662 11.286625 4.980822 6 7 0 2.365379 11.070328 5.325898 7 7 0 2.158760 13.024921 4.211949 8 7 0 -0.480472 7.326287 6.511769 9 7 0 3.576954 4.014937 12.028659 10 6 0 2.968336 12.140035 4.844501 11 6 0 0.977430 12.448237 4.315435 12 6 0 0.046902 10.313789 5.240811 13 6 0 0.063489 9.133613 4.239443 14 6 0 -1.258090 8.319203 4.395839 15 6 0 -1.262396 7.089516 3.487067 16 6 0 -1.427846 7.895337 5.824284 17 6 0 -2.170508 7.374878 8.072267 18 6 0 -0.877181 7.027860 7.795472 19 6 0 2.820678 4.525113 11.313121 20 6 0 0.069115 6.385340 8.712503 21 6 0 -0.209281 6.270931 10.078631 22 6 0 0.686436 5.660007 10.934118 23 6 0 1.889787 5.153196 10.432592 24 6 0 2.181274 5.264686 9.070394 25 6 0 1.275635 5.875351 8.223213 26 6 0 0.192688 9.629690 2.811837 27 6 0 1.221296 9.171734 1.994940 28 6 0 1.317614 9.628084 0.693559 29 6 0 0.423887 10.533464 0.153336 30 6 0 -0.604501 11.000348 0.960153 31 6 0 -0.698088 10.542381 2.259008 32 1 0 4.029000 12.289409 4.960898 33 1 0 0.037750 12.824078 3.946383 34 1 0 0.992100 7.854253 5.328249 35 1 0 -2.085127 8.974986 4.125261 36 1 0 -2.727340 7.232239 8.981991 37 1 0 -1.127412 6.672877 10.482563 38 1 0 0.464626 5.578233 11.988081 39 1 0 3.110521 4.872018 8.683985 40 1 0 1.494774 5.956443 7.169151 41 1 0 1.937716 8.464934 2.381635 42 1 0 0.534351 10.864922 -0.868194 43 1 0 -1.329103 11.713521 0.596333 44 1 0 -0.907569 10.831509 5.209352 45 1 0 0.199077 9.921001 6.243255 46 1 0 -0.411924 6.452177 3.721641 47 1 0 -2.177884 6.517981 3.627585 48 1 0 -1.197574 7.387338 2.442093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849406 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647103 4.215478 4.784506 0.000000 5 N 5.382550 3.402130 5.619259 3.012765 0.000000 6 N 6.201805 4.665807 5.725031 3.113899 1.348677 7 N 7.487683 4.499062 5.767111 4.818893 2.185701 8 N 2.551103 5.225475 7.390821 2.793795 4.523504 9 N 9.328388 12.568408 13.214894 9.002778 10.430049 10 C 7.364254 5.127078 5.782339 4.237918 2.077012 11 C 6.297068 3.288126 5.641166 4.141490 1.342585 12 C 3.966811 2.903845 5.893298 2.414969 1.442428 13 C 3.993445 2.856099 4.868940 1.405029 2.493534 14 C 2.844636 3.066384 5.789338 2.437343 3.822680 15 C 3.752992 3.991143 5.463769 2.909518 5.033117 16 C 1.731180 4.206367 7.104400 2.955994 4.301146 17 C 1.711879 6.243378 9.474354 4.990945 5.951672 18 C 2.538391 6.274987 8.760761 4.097605 5.467044 19 C 8.171608 11.458560 12.308446 7.974429 9.425879 20 C 3.975452 7.546950 9.488601 4.771177 6.242535 21 C 4.688220 8.631880 10.857687 6.108247 7.266789 22 C 6.059644 9.846527 11.669507 6.985002 8.200926 23 C 6.749051 10.107843 11.256795 6.767211 8.246032 24 C 6.283983 9.205649 9.944664 5.592348 7.362194 25 C 4.971888 7.896632 8.988676 4.459123 6.311370 26 C 5.204070 2.363749 3.615427 2.349602 2.869957 27 C 6.352212 3.613493 2.343365 2.640378 3.661737 28 C 7.503033 4.066538 1.344051 4.021512 4.603042 29 C 7.740852 3.611724 2.347415 4.930862 4.929697 30 C 6.833728 2.344130 3.602712 4.781159 4.368540 31 C 5.531113 1.355791 4.055043 3.669335 3.335051 32 H 8.283699 6.172517 6.164559 4.913729 3.115215 33 H 6.209096 2.657631 5.893430 4.682433 2.125889 34 H 4.138962 4.753357 5.717076 0.972583 3.451022 35 H 2.844842 2.359735 6.090077 3.348653 4.011427 36 H 2.442388 7.132664 10.547885 6.047974 6.851326 37 H 4.410500 8.649182 11.383108 6.625267 7.511791 38 H 6.753081 10.704937 12.721961 8.011749 9.059012 39 H 7.106780 9.642800 9.787914 5.758893 7.680169 40 H 4.915143 7.283452 7.967256 3.582083 5.776845 41 H 6.501312 4.497515 2.583741 2.248332 3.931153 42 H 8.764799 4.498138 2.587583 5.970553 5.889498 43 H 7.269763 2.557575 4.499266 5.745220 5.020770 44 H 3.696822 2.323765 6.411101 3.345478 2.051449 45 H 3.624864 3.890346 6.706624 2.569305 2.057692 46 H 4.223838 4.805377 5.409687 2.567286 5.213661 47 H 3.538382 4.576958 6.401362 3.903288 5.931511 48 H 4.648437 3.724871 4.678756 3.271753 5.180288 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850051 6.687984 0.000000 9 N 9.806807 12.012162 7.606827 0.000000 10 C 1.318929 1.355934 6.151928 10.862769 0.000000 11 C 2.201379 1.318640 5.760532 11.720576 2.082932 12 C 2.440272 3.587302 3.289167 9.910180 3.467998 13 C 3.198429 4.419637 2.953944 9.960781 4.224074 14 C 4.643622 5.818286 2.463277 10.008212 5.715131 15 C 5.691126 6.889034 3.133096 10.287426 6.726772 16 C 4.971671 6.463435 1.301527 8.865653 6.189010 17 C 6.463216 8.097382 2.300812 7.744388 7.715757 18 C 5.740605 7.617303 1.376347 6.843748 7.044896 19 C 8.882228 11.095562 6.465071 1.159408 9.992591 20 C 6.220211 8.288886 2.455739 5.377791 7.515546 21 C 7.228524 9.254294 3.729589 4.819511 8.481730 22 C 7.971358 10.079546 4.867786 3.501338 9.180483 23 C 7.830515 10.036572 5.070829 2.586425 9.011434 24 C 6.910906 9.155667 4.228670 3.501589 8.108518 25 C 6.047294 8.245392 2.849240 4.820646 7.316228 26 C 3.621675 4.165735 4.410023 11.310549 4.258847 27 C 4.001108 4.543238 5.167536 11.524635 4.470229 28 C 4.963511 4.962368 6.510218 12.848989 5.124948 29 C 5.550947 5.068480 7.178685 13.908858 5.573358 30 C 5.280608 4.723207 6.658419 13.740173 5.399279 31 C 4.366849 4.258939 5.336346 12.503183 4.762345 32 H 2.094521 2.144691 6.882813 10.891487 1.077437 33 H 3.224369 2.146985 6.088962 12.467963 3.140519 34 H 3.497004 5.416920 1.961615 8.143544 4.744201 35 H 5.063495 5.866861 3.314897 10.914437 6.006024 36 H 7.350764 8.954465 3.340548 7.705669 8.581725 37 H 7.624196 9.511466 4.075866 5.620152 8.857353 38 H 8.840852 10.899150 5.825710 3.483120 10.017812 39 H 7.088796 9.347448 4.861809 3.484106 8.221066 40 H 5.505211 7.690858 2.492031 5.632028 6.768470 41 H 3.954701 4.918576 4.919568 10.749635 4.542494 42 H 6.462324 5.754317 8.247160 14.916720 6.339170 43 H 6.035866 5.192075 7.413527 14.629958 6.057790 44 H 3.283718 3.899774 3.763680 10.633887 4.107066 45 H 2.618274 4.195340 2.695631 8.930987 3.814370 46 H 5.622666 7.074587 2.924651 9.531937 6.711088 47 H 6.652019 7.841442 3.442830 10.486249 7.718286 48 H 5.880083 6.795565 4.132823 11.228155 6.761249 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439157 1.547846 0.000000 14 C 4.696056 2.528904 1.560222 0.000000 15 C 5.866763 3.896899 2.549975 1.529057 0.000000 16 C 5.365713 2.892098 2.503823 1.499645 2.477762 17 C 7.054238 4.644485 4.772256 3.903893 4.682965 18 C 6.703039 4.263514 4.238443 3.656524 4.326031 19 C 10.730381 8.836037 8.881288 8.881456 9.192104 20 C 7.544400 5.242694 5.249885 4.912727 5.438195 21 C 8.531227 6.309900 6.508876 6.131032 6.725166 22 C 9.485342 7.381086 7.567871 7.321311 7.829433 23 C 9.563976 7.548677 7.585128 7.508336 7.869301 24 C 8.698407 6.686904 6.541536 6.558259 6.808994 25 C 7.652614 5.486733 5.287343 5.200093 5.508800 26 C 3.289504 2.527679 1.516853 2.516186 3.004278 27 C 4.022393 3.635818 2.525820 3.555064 3.568025 28 C 4.602931 4.770996 3.793498 4.696200 4.572140 29 C 4.614741 5.106151 4.334252 5.072556 5.081150 30 C 3.982061 4.384031 3.832056 4.406774 4.702417 31 C 3.266273 3.081950 2.546910 3.134034 3.707945 32 H 3.123128 4.454046 5.119065 6.635898 7.563725 33 H 1.077244 2.824390 3.702172 4.709045 5.898013 34 H 4.704328 2.636354 1.919526 2.479702 3.009572 35 H 4.634533 2.753614 2.157486 1.089612 2.153875 36 H 7.918883 5.584693 5.822002 4.936900 5.688640 37 H 8.707389 6.489315 6.815424 6.306796 7.009192 38 H 10.311617 8.253826 8.534813 8.253654 8.805329 39 H 9.001856 7.131205 6.870193 7.025386 7.144764 40 H 7.110185 4.980089 4.552600 4.566415 4.737465 41 H 4.530832 3.894654 2.722372 3.780401 3.654377 42 H 5.438127 6.153154 5.413603 6.115846 6.037407 43 H 4.437525 5.042204 4.676269 5.095359 5.453643 44 H 2.639341 1.086296 2.183238 2.663898 4.134572 45 H 3.272499 1.087351 2.157226 2.846408 4.213050 46 H 6.183498 4.174979 2.772046 2.157853 1.088361 47 H 6.752561 4.686185 3.498521 2.163477 1.088354 48 H 5.818312 4.236232 2.805392 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715938 6.598199 5.684343 0.000000 20 C 3.586473 2.530809 1.466033 4.218384 0.000000 21 C 4.714135 3.015064 2.496367 3.708435 1.398893 22 C 5.964671 4.392391 3.763910 2.446757 2.417182 23 C 6.305754 5.195478 4.257332 1.427017 2.791367 24 C 5.521169 4.938337 3.753446 2.446555 2.417678 25 C 4.140533 3.761285 2.479084 3.709155 1.398279 26 C 3.835224 6.192010 5.722828 10.258405 6.734904 27 C 4.828149 7.187971 6.530389 10.534591 7.363231 28 C 6.071598 8.466951 7.874990 11.877483 8.739427 29 C 6.522904 8.911622 8.507895 12.899058 9.517990 30 C 5.829130 8.135021 7.910538 12.682447 9.047153 31 C 4.500065 6.781967 6.560211 11.426557 7.714738 32 H 7.059070 8.501007 7.732356 10.104211 8.038237 33 H 5.474209 7.182834 7.017744 11.440556 8.010881 34 H 2.470603 4.214442 3.203799 7.088411 3.802996 35 H 2.117626 4.259870 4.326763 9.774130 5.691204 36 H 3.478433 1.076107 2.207416 6.598727 2.934284 37 H 4.825374 2.718525 2.721963 4.570572 2.155799 38 H 6.851483 5.050293 4.634634 2.667511 3.396655 39 H 6.157526 5.876033 4.619402 2.667716 3.397220 40 H 3.756286 4.032600 2.677010 4.580308 2.144386 41 H 4.848018 7.102747 6.268849 9.801696 6.920713 42 H 7.580100 9.971385 9.579905 13.921383 10.586446 43 H 6.474547 8.684548 8.601585 13.555200 9.809013 44 H 3.044657 4.662574 4.599640 9.535537 5.744075 45 H 2.631678 3.929753 3.455138 7.854421 4.314507 46 H 2.745163 4.782462 4.140529 8.473126 5.014436 47 H 2.699102 4.526535 4.395803 9.382142 5.560843 48 H 3.427872 5.713634 5.374993 10.150558 6.475071 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015556 9.053928 8.999725 7.885256 6.674640 27 C 8.706738 9.619107 9.369605 8.139326 7.047020 28 C 10.083723 11.000594 10.733162 9.484541 8.413112 29 C 10.820424 11.834052 11.694411 10.505349 9.356624 30 C 10.279603 11.387087 11.407794 10.316703 9.085843 31 C 8.923605 10.050474 10.126593 9.085140 7.826142 32 H 8.965283 9.528959 9.243441 8.345585 7.704795 33 H 8.978264 10.028616 10.214860 9.380543 8.252784 34 H 5.149404 6.027762 5.844302 4.703578 3.518134 35 H 6.802450 8.064191 8.377854 7.511514 6.139680 36 H 2.909872 4.235159 5.267307 5.289005 4.294263 37 H 1.080596 2.125994 3.378671 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399719 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286555 9.087260 8.705620 7.418922 6.424043 42 H 11.894988 12.899955 12.734551 11.526080 10.397067 43 H 10.990440 12.148137 12.253616 11.212490 9.951794 44 H 6.707933 7.877705 8.206746 7.445678 6.197842 45 H 5.310356 6.355925 6.568181 5.796817 4.631036 46 H 6.362801 7.338512 7.212634 6.061680 4.841976 47 H 6.749254 7.894673 8.044669 7.084996 5.784424 48 H 7.780734 8.868352 8.852755 7.736708 6.467165 26 27 28 29 30 26 C 0.000000 27 C 1.391072 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390003 2.373276 2.711019 2.385951 1.380404 32 H 5.139052 5.138093 5.713532 6.260418 6.255955 33 H 3.393422 4.306800 4.736379 4.447833 3.557534 34 H 3.181755 3.591551 4.973207 5.854977 5.614919 35 H 2.709642 3.938199 4.876655 4.949767 4.038843 36 H 7.234994 8.256650 9.528895 9.938485 9.113451 37 H 8.326190 9.154260 10.513610 11.135690 10.472666 38 H 10.034526 10.646534 12.028928 12.830322 12.335217 39 H 8.101316 8.173130 9.470036 10.584987 10.536385 40 H 5.845883 6.097979 7.446181 8.444973 8.270404 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898795 4.197543 5.176104 5.236879 4.263338 45 H 3.443767 4.433341 5.668867 6.124767 5.451779 46 H 3.360043 3.611772 4.716669 5.485279 5.324356 47 H 3.995971 4.611113 5.522658 5.913013 5.448150 48 H 2.664147 3.038906 3.795323 4.214931 3.949901 31 32 33 34 35 31 C 0.000000 32 H 5.718188 0.000000 33 H 2.931694 4.152732 0.000000 34 H 4.416221 5.387793 5.245903 0.000000 35 H 2.804194 7.004729 4.399330 3.488918 0.000000 36 H 7.763596 9.348385 8.016966 5.250807 5.199753 37 H 9.098585 9.413969 9.050775 5.696923 6.828778 38 H 10.984059 10.350167 10.832978 7.057752 8.936616 39 H 9.377572 8.350011 9.753053 4.964111 8.038101 40 H 7.067459 7.169738 7.724866 2.691335 5.585029 41 H 3.358316 5.064847 5.006040 3.154307 4.414029 42 H 3.376734 6.944066 5.221595 6.904315 5.947110 43 H 2.129375 6.934720 3.784767 6.532455 4.530395 44 H 2.971869 5.153340 2.541466 3.533686 2.451239 45 H 4.131010 4.682105 3.705334 2.395322 3.255523 46 H 4.353270 7.438470 6.391701 2.553094 3.054028 47 H 4.500955 8.579773 6.691601 3.837535 2.508617 48 H 3.199578 7.595508 5.774690 3.652750 2.478191 36 37 38 39 40 36 H 0.000000 37 H 2.263707 0.000000 38 H 4.686252 2.449371 0.000000 39 H 6.303972 4.943486 4.291451 0.000000 40 H 4.768678 4.285771 4.942301 2.466037 0.000000 41 H 8.176001 8.844858 10.138385 7.348751 5.423009 42 H 10.993688 12.213697 13.900999 11.567008 9.466493 43 H 9.610215 11.098933 13.062586 11.485928 9.182601 44 H 5.522601 6.719324 8.685103 7.983337 5.777398 45 H 4.826390 5.502873 7.206468 6.318694 4.272450 46 H 5.800081 6.802257 8.358597 6.287239 3.970714 47 H 5.429708 6.936728 8.818383 7.499573 5.132876 48 H 6.718223 8.072456 9.857062 7.990478 5.625058 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517424 0.000000 44 H 4.657500 6.246344 4.715462 0.000000 45 H 4.478293 7.181651 6.118513 1.767101 0.000000 46 H 3.371590 6.436951 6.187933 4.651613 4.331813 47 H 4.720294 6.816461 6.074748 4.766782 4.906345 48 H 3.315857 5.104032 4.705315 4.427657 4.776915 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389120 0.0704131 0.0657429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6403918898 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6005400531 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= -0.000012 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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2901. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 2938 2486. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2901. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1211 313. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000165 0.000005615 0.000002182 2 9 0.000002916 0.000004250 0.000001987 3 9 -0.000002696 -0.000002401 -0.000001278 4 8 -0.000001067 -0.000001307 -0.000000653 5 7 0.000004804 -0.000001049 0.000000051 6 7 0.000004555 -0.000003760 -0.000000861 7 7 0.000007147 -0.000002971 -0.000000109 8 7 -0.000001375 0.000001254 0.000000317 9 7 -0.000003613 -0.000007419 -0.000003294 10 6 0.000006280 -0.000004811 -0.000001148 11 6 0.000006411 -0.000000996 0.000000360 12 6 0.000003115 0.000000597 0.000000604 13 6 0.000000313 0.000000662 0.000000259 14 6 -0.000001149 0.000003209 0.000001086 15 6 -0.000004028 0.000003366 0.000000798 16 6 -0.000001008 0.000003206 0.000001001 17 6 -0.000000293 0.000004001 0.000001466 18 6 -0.000001122 0.000001672 0.000000662 19 6 -0.000003229 -0.000005883 -0.000002665 20 6 -0.000001622 -0.000000260 -0.000000264 21 6 -0.000000887 -0.000000043 -0.000000147 22 6 -0.000001426 -0.000001864 -0.000000909 23 6 -0.000002621 -0.000003996 -0.000001841 24 6 -0.000003394 -0.000004203 -0.000002028 25 6 -0.000002929 -0.000002321 -0.000001269 26 6 0.000000152 0.000000911 0.000000307 27 6 -0.000001303 -0.000000830 -0.000000415 28 6 -0.000001279 -0.000000792 -0.000000375 29 6 -0.000000105 0.000001076 0.000000351 30 6 0.000001338 0.000002754 0.000001259 31 6 0.000001448 0.000002610 0.000001240 32 1 0.000006585 -0.000006645 -0.000001752 33 1 0.000006876 0.000000861 0.000001217 34 1 -0.000001296 -0.000001178 -0.000000600 35 1 -0.000000126 0.000004736 0.000001817 36 1 0.000000129 0.000004825 0.000001849 37 1 0.000000165 0.000001522 0.000000604 38 1 -0.000000802 -0.000001722 -0.000000751 39 1 -0.000004415 -0.000005805 -0.000002789 40 1 -0.000003490 -0.000002505 -0.000001412 41 1 -0.000002289 -0.000002240 -0.000001160 42 1 -0.000000170 0.000001072 0.000000362 43 1 0.000002427 0.000004145 0.000001894 44 1 0.000004012 0.000002331 0.000001378 45 1 0.000003103 0.000000066 0.000000457 46 1 -0.000005015 0.000001755 0.000000061 47 1 -0.000004974 0.000005010 0.000001316 48 1 -0.000004218 0.000003495 0.000000835 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007419 RMS 0.000002781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000132 RMS 0.000000037 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= 4.37D-11 DEPred=-9.90D-12 R=-4.41D+00 Trust test=-4.41D+00 RLast= 9.01D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-2.72933994D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18302828D-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 3.27146 -0.00000 0.00000 0.00000 0.00000 3.27146 R2 3.23498 -0.00000 0.00000 -0.00000 -0.00000 3.23498 R3 2.56207 -0.00000 0.00000 -0.00000 -0.00000 2.56207 R4 2.53989 0.00000 0.00000 0.00000 0.00000 2.53989 R5 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R6 1.83792 0.00000 0.00000 -0.00000 -0.00000 1.83791 R7 2.54863 0.00000 0.00000 -0.00000 -0.00000 2.54863 R8 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R9 2.72579 0.00000 0.00000 0.00000 0.00000 2.72579 R10 2.49241 0.00000 0.00000 0.00000 0.00000 2.49241 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49187 -0.00000 0.00000 0.00000 0.00000 2.49187 R13 2.45953 0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19096 0.00000 0.00000 0.00000 0.00000 2.19096 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05480 0.00000 0.00000 0.00000 0.00000 2.05480 R21 2.94839 0.00000 0.00000 -0.00000 -0.00000 2.94839 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 -0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05907 0.00000 0.00000 0.00000 0.00000 2.05907 R26 2.05670 0.00000 0.00000 -0.00000 -0.00000 2.05670 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58397 -0.00000 0.00000 0.00000 0.00000 2.58397 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69667 -0.00000 0.00000 -0.00000 -0.00000 2.69667 R33 2.64352 -0.00000 0.00000 0.00000 0.00000 2.64352 R34 2.64236 0.00000 0.00000 -0.00000 -0.00000 2.64236 R35 2.60987 -0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64087 0.00000 0.00000 -0.00000 -0.00000 2.64087 R40 2.61221 0.00000 0.00000 0.00000 0.00000 2.61221 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62874 -0.00000 0.00000 -0.00000 -0.00000 2.62874 R44 2.62672 -0.00000 0.00000 -0.00000 -0.00000 2.62672 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85433 0.00000 0.00000 -0.00000 -0.00000 1.85433 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12737 -0.00000 0.00000 0.00000 0.00000 2.12737 A5 2.23743 -0.00000 0.00000 -0.00000 -0.00000 2.23743 A6 1.78478 -0.00000 0.00000 -0.00000 -0.00000 1.78478 A7 1.78531 0.00000 0.00000 0.00000 0.00000 1.78531 A8 1.95806 -0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01154 -0.00000 0.00000 -0.00000 -0.00000 2.01154 A10 2.12122 0.00000 0.00000 0.00000 0.00000 2.12122 A11 2.15040 0.00000 0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13894 -0.00000 0.00000 0.00000 0.00000 2.13895 A14 2.21680 -0.00000 0.00000 -0.00000 -0.00000 2.21680 A15 1.97138 -0.00000 0.00000 0.00000 0.00000 1.97138 A16 1.87805 0.00000 0.00000 -0.00000 -0.00000 1.87805 A17 1.88557 0.00000 0.00000 0.00000 0.00000 1.88557 A18 1.93271 0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89846 -0.00000 0.00000 -0.00000 -0.00000 1.89845 A21 1.91363 -0.00000 0.00000 0.00000 0.00000 1.91363 A22 1.92782 0.00000 0.00000 -0.00000 -0.00000 1.92781 A23 1.86737 0.00000 0.00000 0.00000 0.00000 1.86737 A24 1.90082 0.00000 0.00000 0.00000 0.00000 1.90082 A25 1.93953 -0.00000 0.00000 -0.00000 -0.00000 1.93953 A26 1.91474 -0.00000 0.00000 0.00000 0.00000 1.91474 A27 1.94185 -0.00000 0.00000 0.00000 0.00000 1.94185 A28 1.91654 0.00000 0.00000 0.00000 0.00000 1.91654 A29 1.87955 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91611 0.00000 0.00000 -0.00000 -0.00000 1.91611 A31 1.91165 0.00000 0.00000 -0.00000 -0.00000 1.91165 A32 1.89729 -0.00000 0.00000 -0.00000 -0.00000 1.89729 A33 1.91840 0.00000 0.00000 -0.00000 -0.00000 1.91840 A34 1.92619 0.00000 0.00000 0.00000 0.00000 1.92619 A35 1.92875 -0.00000 0.00000 -0.00000 -0.00000 1.92875 A36 1.89860 -0.00000 0.00000 0.00000 0.00000 1.89860 A37 1.89715 0.00000 0.00000 0.00000 0.00000 1.89715 A38 1.89412 -0.00000 0.00000 -0.00000 -0.00000 1.89412 A39 1.98586 -0.00000 0.00000 -0.00000 -0.00000 1.98586 A40 2.15092 -0.00000 0.00000 -0.00000 -0.00000 2.15092 A41 2.14637 0.00000 0.00000 0.00000 0.00000 2.14637 A42 1.92942 0.00000 0.00000 0.00000 0.00000 1.92942 A43 2.10526 -0.00000 0.00000 -0.00000 -0.00000 2.10526 A44 2.24838 -0.00000 0.00000 0.00000 0.00000 2.24839 A45 1.98930 -0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08563 0.00000 0.00000 0.00000 0.00000 2.08563 A47 2.20822 0.00000 0.00000 -0.00000 -0.00000 2.20822 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.09200 0.00000 0.00000 0.00000 0.00000 2.09200 A50 2.07558 0.00000 0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09869 -0.00000 0.00000 0.00000 0.00000 2.09869 A53 2.07607 -0.00000 0.00000 -0.00000 -0.00000 2.07607 A54 2.08995 0.00000 0.00000 0.00000 0.00000 2.08995 A55 2.09985 -0.00000 0.00000 -0.00000 -0.00000 2.09985 A56 2.09336 -0.00000 0.00000 -0.00000 -0.00000 2.09336 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09498 0.00000 0.00000 0.00000 0.00000 2.09498 A59 2.09444 -0.00000 0.00000 -0.00000 -0.00000 2.09444 A60 2.08976 -0.00000 0.00000 0.00000 0.00000 2.08976 A61 2.09333 0.00000 0.00000 0.00000 0.00000 2.09333 A62 2.10009 -0.00000 0.00000 -0.00000 -0.00000 2.10009 A63 2.10828 -0.00000 0.00000 0.00000 0.00000 2.10828 A64 2.08217 0.00000 0.00000 0.00000 0.00000 2.08217 A65 2.09272 -0.00000 0.00000 -0.00000 -0.00000 2.09272 A66 2.10367 -0.00000 0.00000 0.00000 0.00000 2.10367 A67 2.13468 -0.00000 0.00000 -0.00000 -0.00000 2.13468 A68 2.04482 0.00000 0.00000 0.00000 0.00000 2.04482 A69 2.08939 0.00000 0.00000 -0.00000 -0.00000 2.08939 A70 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A71 2.10338 -0.00000 0.00000 -0.00000 -0.00000 2.10338 A72 2.06839 0.00000 0.00000 0.00000 0.00000 2.06839 A73 2.07459 0.00000 0.00000 0.00000 0.00000 2.07459 A74 2.14020 -0.00000 0.00000 -0.00000 -0.00000 2.14020 A75 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 A76 2.09992 0.00000 0.00000 0.00000 0.00000 2.09992 A77 2.12063 0.00000 0.00000 -0.00000 -0.00000 2.12063 A78 2.07782 -0.00000 0.00000 -0.00000 -0.00000 2.07782 A79 2.12174 -0.00000 0.00000 -0.00000 -0.00000 2.12174 A80 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A81 2.07383 -0.00000 0.00000 -0.00000 -0.00000 2.07383 A82 2.05767 0.00000 0.00000 0.00000 0.00000 2.05767 A83 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 A85 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D1 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D2 3.13292 -0.00000 0.00000 -0.00001 -0.00001 3.13292 D3 0.00533 0.00000 0.00000 0.00000 0.00000 0.00533 D4 -3.12095 -0.00000 0.00000 -0.00000 -0.00000 -3.12095 D5 1.24346 0.00000 0.00000 -0.00001 -0.00001 1.24344 D6 -0.85138 -0.00000 0.00000 -0.00001 -0.00001 -0.85140 D7 -2.93462 -0.00000 0.00000 -0.00001 -0.00001 -2.93464 D8 0.00645 0.00000 0.00000 0.00000 0.00000 0.00645 D9 3.07608 -0.00000 0.00000 0.00000 0.00000 3.07608 D10 -0.00818 -0.00000 0.00000 -0.00000 -0.00000 -0.00818 D11 -3.13728 0.00000 0.00000 -0.00000 -0.00000 -3.13728 D12 -3.07202 -0.00000 0.00000 -0.00000 -0.00000 -3.07202 D13 0.08207 0.00000 0.00000 0.00000 0.00000 0.08207 D14 -1.34771 0.00000 0.00000 0.00003 0.00003 -1.34769 D15 2.79689 0.00000 0.00000 0.00003 0.00003 2.79691 D16 0.74990 0.00000 0.00000 0.00003 0.00003 0.74992 D17 1.70768 0.00000 0.00000 0.00003 0.00003 1.70770 D18 -0.43091 0.00000 0.00000 0.00003 0.00003 -0.43088 D19 -2.47790 0.00000 0.00000 0.00003 0.00003 -2.47787 D20 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00287 D21 3.13049 -0.00000 0.00000 -0.00000 -0.00000 3.13049 D22 -0.00180 -0.00000 0.00000 -0.00000 -0.00000 -0.00180 D23 -3.13501 -0.00000 0.00000 -0.00000 -0.00000 -3.13501 D24 0.00589 0.00000 0.00000 0.00000 0.00000 0.00589 D25 3.13429 0.00000 0.00000 0.00000 0.00000 3.13429 D26 -0.00628 0.00000 0.00000 -0.00000 -0.00000 -0.00628 D27 -3.13869 0.00000 0.00000 0.00001 0.00001 -3.13868 D28 0.01062 0.00000 0.00000 0.00000 0.00000 0.01062 D29 -3.13840 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D103 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D104 3.13876 0.00000 0.00000 -0.00000 -0.00000 3.13875 D105 0.02865 -0.00000 0.00000 -0.00000 -0.00000 0.02865 D106 -3.13394 -0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11940 0.00000 0.00000 -0.00000 -0.00000 -3.11940 D108 0.00120 -0.00000 0.00000 0.00000 0.00000 0.00120 D109 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D110 -0.00129 0.00000 0.00000 -0.00000 -0.00000 -0.00129 D111 0.00109 -0.00000 0.00000 0.00000 0.00000 0.00109 D112 -3.14153 -0.00000 0.00000 0.00000 0.00000 -3.14153 D113 -3.13827 -0.00000 0.00000 0.00000 0.00000 -3.13827 D114 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D115 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14157 -0.00000 0.00000 0.00000 0.00000 -3.14157 D117 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D118 3.13423 -0.00000 0.00000 -0.00000 -0.00000 3.13423 D119 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D120 -0.00298 -0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12265 0.00000 0.00000 0.00000 0.00000 3.12265 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 0.00000 0.00000 0.00000 0.00000 -0.01617 D124 -3.13695 0.00000 0.00000 -0.00000 -0.00000 -3.13695 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 0.000033 0.000004 NO Predicted change in Energy=-1.559801D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902572 8.103135 6.706887 2 9 0 -1.698128 11.030779 3.033329 3 9 0 2.321043 9.169919 -0.074343 4 8 0 1.177342 8.315329 4.492179 5 7 0 1.079681 11.286608 4.980816 6 7 0 2.365408 11.070295 5.325844 7 7 0 2.158763 13.024917 4.211952 8 7 0 -0.480472 7.326290 6.511770 9 7 0 3.576958 4.014984 12.028686 10 6 0 2.968355 12.140010 4.844453 11 6 0 0.977434 12.448237 4.315460 12 6 0 0.046923 10.313772 5.240816 13 6 0 0.063493 9.133602 4.239441 14 6 0 -1.258092 8.319203 4.395838 15 6 0 -1.262414 7.089521 3.487059 16 6 0 -1.427849 7.895331 5.824281 17 6 0 -2.170521 7.374848 8.072255 18 6 0 -0.877188 7.027849 7.795469 19 6 0 2.820680 4.525148 11.313142 20 6 0 0.069110 6.385340 8.712505 21 6 0 -0.209306 6.270900 10.078627 22 6 0 0.686412 5.659988 10.934120 23 6 0 1.889787 5.153219 10.432606 24 6 0 2.181294 5.264739 9.070415 25 6 0 1.275653 5.875392 8.223229 26 6 0 0.192689 9.629687 2.811837 27 6 0 1.221289 9.171729 1.994931 28 6 0 1.317605 9.628088 0.693554 29 6 0 0.423883 10.533481 0.153343 30 6 0 -0.604496 11.000368 0.960169 31 6 0 -0.698080 10.542392 2.259021 32 1 0 4.029024 12.289376 4.960818 33 1 0 0.037744 12.824093 3.946448 34 1 0 0.992102 7.854234 5.328238 35 1 0 -2.085124 8.974995 4.125267 36 1 0 -2.727359 7.232198 8.981974 37 1 0 -1.127456 6.672813 10.482549 38 1 0 0.464586 5.578190 11.988077 39 1 0 3.110559 4.872103 8.684016 40 1 0 1.494808 5.956507 7.169171 41 1 0 1.937704 8.464918 2.381617 42 1 0 0.534346 10.864946 -0.868185 43 1 0 -1.329093 11.713552 0.596358 44 1 0 -0.907547 10.831495 5.209372 45 1 0 0.199111 9.920979 6.243255 46 1 0 -0.411947 6.452172 3.721626 47 1 0 -2.177907 6.517994 3.627579 48 1 0 -1.197594 7.387349 2.442086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849414 0.000000 3 F 8.626080 5.410560 0.000000 4 O 4.647113 4.215477 4.784506 0.000000 5 N 5.382580 3.402114 5.619251 3.012774 0.000000 6 N 6.201849 4.665781 5.724982 3.113894 1.348677 7 N 7.487707 4.499039 5.767120 4.818915 2.185700 8 N 2.551103 5.225465 7.390828 2.793796 4.523497 9 N 9.328389 12.568388 13.214916 9.002781 10.430024 10 C 7.364293 5.127049 5.782301 4.237925 2.077012 11 C 6.297085 3.288112 5.641191 4.141513 1.342585 12 C 3.966838 2.903843 5.893296 2.414970 1.442428 13 C 3.993456 2.856098 4.868940 1.405029 2.493535 14 C 2.844634 3.066383 5.789339 2.437343 3.822679 15 C 3.752975 3.991145 5.463772 2.909516 5.033117 16 C 1.731180 4.206364 7.104402 2.955996 4.301151 17 C 1.711879 6.243378 9.474359 4.990955 5.951696 18 C 2.538391 6.274980 8.760770 4.097612 5.467050 19 C 8.171609 11.458541 12.308467 7.974432 9.425857 20 C 3.975452 7.546938 9.488613 4.771183 6.242531 21 C 4.688219 8.631875 10.857706 6.108263 7.266808 22 C 6.059643 9.846518 11.669528 6.985016 8.200936 23 C 6.749051 10.107827 11.256814 6.767215 8.246015 24 C 6.283984 9.205626 9.944675 5.592340 7.362153 25 C 4.971890 7.896610 8.988684 4.459113 6.311332 26 C 5.204076 2.363748 3.615427 2.349602 2.869949 27 C 6.352216 3.613493 2.343365 2.640378 3.661731 28 C 7.503035 4.066538 1.344051 4.021512 4.603032 29 C 7.740854 3.611725 2.347415 4.930862 4.929682 30 C 6.833731 2.344130 3.602713 4.781159 4.368522 31 C 5.531118 1.355791 4.055043 3.669335 3.335035 32 H 8.283742 6.172484 6.164500 4.913732 3.115215 33 H 6.209100 2.657633 5.893488 4.682463 2.125890 34 H 4.138974 4.753355 5.717079 0.972583 3.451024 35 H 2.844841 2.359733 6.090076 3.348653 4.011423 36 H 2.442387 7.132666 10.547891 6.047985 6.851355 37 H 4.410497 8.649186 11.383130 6.625292 7.511833 38 H 6.753079 10.704933 12.721986 8.011769 9.059034 39 H 7.106782 9.642771 9.787922 5.758874 7.680107 40 H 4.915147 7.283425 7.967257 3.582055 5.776783 41 H 6.501316 4.497515 2.583741 2.248332 3.931154 42 H 8.764800 4.498138 2.587584 5.970553 5.889482 43 H 7.269766 2.557575 4.499266 5.745220 5.020751 44 H 3.696840 2.323767 6.411105 3.345478 2.051449 45 H 3.624906 3.890347 6.706619 2.569303 2.057694 46 H 4.223822 4.805378 5.409691 2.567283 5.213663 47 H 3.538354 4.576959 6.401365 3.903286 5.931510 48 H 4.648421 3.724874 4.678758 3.271750 5.180285 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850054 6.687980 0.000000 9 N 9.806802 12.012140 7.606829 0.000000 10 C 1.318929 1.355934 6.151931 10.862765 0.000000 11 C 2.201379 1.318640 5.760522 11.720544 2.082932 12 C 2.440272 3.587302 3.289152 9.910150 3.467998 13 C 3.198416 4.419644 2.953939 9.960775 4.224069 14 C 4.643616 5.818287 2.463278 10.008216 5.715127 15 C 5.691115 6.889039 3.133109 10.287453 6.726765 16 C 4.971683 6.463439 1.301527 8.865654 6.189020 17 C 6.463262 8.097403 2.300812 7.744389 7.715797 18 C 5.740631 7.617310 1.376348 6.843749 7.044919 19 C 8.882227 11.095545 6.465073 1.159408 9.992591 20 C 6.220230 8.288885 2.455740 5.377792 7.515562 21 C 7.228575 9.254317 3.729590 4.819511 8.481778 22 C 7.971399 10.079560 4.867788 3.501338 9.180522 23 C 7.830519 10.036560 5.070830 2.586425 9.011439 24 C 6.910876 9.155629 4.228671 3.501590 8.108488 25 C 6.047266 8.245359 2.849240 4.820646 7.316202 26 C 3.621641 4.165736 4.410021 11.310547 4.258822 27 C 4.001067 4.543248 5.167540 11.524644 4.470202 28 C 4.963463 4.962370 6.510222 12.849001 5.124909 29 C 5.550897 5.068468 7.178686 13.908863 5.573310 30 C 5.280562 4.723187 6.658417 13.740168 5.399232 31 C 4.366812 4.258923 5.336342 12.503175 4.762309 32 H 2.094521 2.144691 6.882821 10.891496 1.077437 33 H 3.224369 2.146985 6.088946 12.467919 3.140519 34 H 3.497003 5.416933 1.961618 8.143545 4.744208 35 H 5.063487 5.866853 3.314896 10.914437 6.006014 36 H 7.350820 8.954490 3.340548 7.705669 8.581775 37 H 7.624274 9.511512 4.075869 5.620152 8.857429 38 H 8.840910 10.899179 5.825713 3.483120 10.017870 39 H 7.088735 9.347388 4.861809 3.484106 8.221007 40 H 5.505146 7.690801 2.492030 5.632028 6.768410 41 H 3.954667 4.918596 4.919575 10.749652 4.542477 42 H 6.462272 5.754303 8.247162 14.916728 6.339118 43 H 6.035822 5.192045 7.413523 14.629949 6.057741 44 H 3.283721 3.899770 3.763655 10.633845 4.107066 45 H 2.618285 4.195339 2.695615 8.930948 3.814376 46 H 5.622657 7.074599 2.924668 9.531972 6.711086 47 H 6.652012 7.841444 3.442846 10.486283 7.718281 48 H 5.880063 6.795568 4.132834 11.228183 6.761234 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439168 1.547847 0.000000 14 C 4.696058 2.528905 1.560222 0.000000 15 C 5.866772 3.896899 2.549975 1.529058 0.000000 16 C 5.365713 2.892100 2.503824 1.499645 2.477762 17 C 7.054248 4.644500 4.772263 3.903892 4.682957 18 C 6.703036 4.263511 4.238444 3.656525 4.326037 19 C 10.730352 8.836008 8.881282 8.881460 9.192129 20 C 7.544387 5.242680 5.249884 4.912729 5.438208 21 C 8.531233 6.309904 6.508884 6.131035 6.725172 22 C 9.485340 7.381081 7.567876 7.321315 7.829444 23 C 9.563951 7.548652 7.585124 7.508340 7.869324 24 C 8.698364 6.686861 6.541521 6.558263 6.809025 25 C 7.652574 5.486692 5.287327 5.200096 5.508829 26 C 3.289518 2.527678 1.516853 2.516186 3.004280 27 C 4.022416 3.635817 2.525820 3.555065 3.568027 28 C 4.602951 4.770994 3.793498 4.696201 4.572143 29 C 4.614751 5.106148 4.334252 5.072557 5.081154 30 C 3.982061 4.384028 3.832056 4.406774 4.702421 31 C 3.266273 3.081947 2.546909 3.134034 3.707947 32 H 3.123128 4.454047 5.119056 6.635893 7.563714 33 H 1.077243 2.824390 3.702193 4.709052 5.898031 34 H 4.704339 2.636348 1.919525 2.479706 3.009579 35 H 4.634528 2.753616 2.157487 1.089612 2.153875 36 H 7.918896 5.584712 5.822011 4.936899 5.688630 37 H 8.707415 6.489339 6.815442 6.306800 7.009190 38 H 10.311625 8.253831 8.534823 8.253658 8.805337 39 H 9.001795 7.131147 6.870170 7.025389 7.144802 40 H 7.110128 4.980029 4.552573 4.566419 4.737504 41 H 4.530861 3.894654 2.722372 3.780401 3.654378 42 H 5.438136 6.153151 5.413603 6.115847 6.037411 43 H 4.437516 5.042201 4.676268 5.095359 5.453647 44 H 2.639334 1.086296 2.183238 2.663894 4.134569 45 H 3.272494 1.087351 2.157227 2.846415 4.213054 46 H 6.183512 4.174979 2.772046 2.157853 1.088361 47 H 6.752566 4.686186 3.498521 2.163478 1.088354 48 H 5.818322 4.236232 2.805392 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715940 6.598199 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714136 3.015061 2.496367 3.708435 1.398893 22 C 5.964672 4.392389 3.763910 2.446757 2.417182 23 C 6.305755 5.195478 4.257333 1.427017 2.791368 24 C 5.521170 4.938338 3.753447 2.446555 2.417678 25 C 4.140534 3.761287 2.479084 3.709155 1.398279 26 C 3.835225 6.192015 5.722830 10.258403 6.734904 27 C 4.828151 7.187977 6.530395 10.534601 7.363238 28 C 6.071600 8.466956 7.874995 11.877495 8.739435 29 C 6.522905 8.911625 8.507898 12.899063 9.517993 30 C 5.829130 8.135023 7.910537 12.682443 9.047151 31 C 4.500064 6.781969 6.560210 11.426549 7.714734 32 H 7.059083 8.501058 7.732388 10.104224 8.038265 33 H 5.474204 7.182826 7.017727 11.440515 8.010856 34 H 2.470609 4.214454 3.203808 7.088412 3.803002 35 H 2.117625 4.259868 4.326762 9.774130 5.691203 36 H 3.478433 1.076107 2.207416 6.598727 2.934284 37 H 4.825375 2.718521 2.721963 4.570572 2.155799 38 H 6.851484 5.050291 4.634634 2.667511 3.396655 39 H 6.157527 5.876035 4.619403 2.667716 3.397220 40 H 3.756288 4.032604 2.677011 4.580307 2.144386 41 H 4.848021 7.102755 6.268858 9.801713 6.920724 42 H 7.580101 9.971387 9.579908 13.921390 10.586451 43 H 6.474545 8.684549 8.601582 13.555192 9.809009 44 H 3.044649 4.662576 4.599624 9.535497 5.744049 45 H 2.631688 3.929781 3.455138 7.854385 4.314491 46 H 2.745164 4.782456 4.140537 8.473159 5.014454 47 H 2.699101 4.526522 4.395809 9.382174 5.560859 48 H 3.427872 5.713627 5.374998 10.150584 6.475084 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421629 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015565 9.053935 8.999724 7.885247 6.674631 27 C 8.706753 9.619122 9.369614 8.139328 7.047019 28 C 10.083737 11.000609 10.733172 9.484544 8.413114 29 C 10.820434 11.834061 11.694416 10.505348 9.356622 30 C 10.279607 11.387089 11.407790 10.316694 9.085834 31 C 8.923608 10.050474 10.126586 9.085126 7.826129 32 H 8.965347 9.529017 9.243459 8.345563 7.704775 33 H 8.978251 10.028595 10.214823 9.380495 8.252740 34 H 5.149420 6.027775 5.844305 4.703569 3.518123 35 H 6.802450 8.064190 8.377853 7.511513 6.139679 36 H 2.909868 4.235156 5.267307 5.289007 4.294266 37 H 1.080595 2.125993 3.378670 3.863240 3.393426 38 H 2.140088 1.080150 2.152042 3.399719 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286575 9.087280 8.705635 7.418929 6.424047 42 H 11.894998 12.899966 12.734557 11.526081 10.397067 43 H 10.990441 12.148136 12.253609 11.212478 9.951782 44 H 6.707922 7.877686 8.206709 7.445628 6.197794 45 H 5.310363 6.355919 6.568149 5.796763 4.630984 46 H 6.362812 7.338529 7.212664 6.061720 4.842013 47 H 6.749257 7.894684 8.044697 7.085037 5.784463 48 H 7.780741 8.868364 8.852777 7.736737 6.467192 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390002 2.373276 2.711019 2.385951 1.380404 32 H 5.139020 5.138053 5.713475 6.260354 6.255897 33 H 3.393461 4.306850 4.736434 4.447882 3.557570 34 H 3.181755 3.591553 4.973209 5.854979 5.614919 35 H 2.709641 3.938198 4.876653 4.949765 4.038842 36 H 7.235000 8.256656 9.528900 9.938487 9.113452 37 H 8.326206 9.154280 10.513629 11.135705 10.472676 38 H 10.034537 10.646553 12.028947 12.830336 12.335223 39 H 8.101300 8.173125 9.470035 10.584981 10.536370 40 H 5.845864 6.097969 7.446176 8.444965 8.270389 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140641 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898798 4.197546 5.176108 5.236883 4.263342 45 H 3.443766 4.433338 5.668862 6.124763 5.451777 46 H 3.360045 3.611775 4.716674 5.485284 5.324360 47 H 3.995972 4.611115 5.522661 5.913017 5.448154 48 H 2.664148 3.038907 3.795327 4.214936 3.949906 31 32 33 34 35 31 C 0.000000 32 H 5.718144 0.000000 33 H 2.931724 4.152732 0.000000 34 H 4.416221 5.387799 5.245916 0.000000 35 H 2.804193 7.004718 4.399329 3.488920 0.000000 36 H 7.763599 9.348446 8.016957 5.250819 5.199751 37 H 9.098595 9.414063 9.050777 5.696947 6.828778 38 H 10.984063 10.350246 10.832964 7.057769 8.936616 39 H 9.377552 8.349953 9.752994 4.964093 8.038100 40 H 7.067439 7.169679 7.724812 2.691304 5.585029 41 H 3.358316 5.064817 5.006090 3.154310 4.414028 42 H 3.376734 6.943995 5.221644 6.904317 5.947109 43 H 2.129375 6.934659 3.784791 6.532455 4.530394 44 H 2.971873 5.153341 2.541455 3.533678 2.451237 45 H 4.131009 4.682113 3.705325 2.395313 3.255532 46 H 4.353273 7.438465 6.391724 2.553102 3.054028 47 H 4.500958 8.579765 6.691612 3.837542 2.508617 48 H 3.199582 7.595487 5.774717 3.652755 2.478191 36 37 38 39 40 36 H 0.000000 37 H 2.263698 0.000000 38 H 4.686247 2.449370 0.000000 39 H 6.303976 4.943485 4.291451 0.000000 40 H 4.768683 4.285771 4.942301 2.466037 0.000000 41 H 8.176009 8.844883 10.138410 7.348751 5.423003 42 H 10.993690 12.213711 13.901012 11.567005 9.466487 43 H 9.610215 11.098941 13.062588 11.485911 9.182585 44 H 5.522607 6.719331 8.685092 7.983275 5.777338 45 H 4.826422 5.502906 7.206474 6.318623 4.272375 46 H 5.800072 6.802258 8.358611 6.287287 3.970764 47 H 5.429690 6.936717 8.818386 7.499626 5.132931 48 H 6.718213 8.072455 9.857071 7.990515 5.625093 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657503 6.246348 4.715466 0.000000 45 H 4.478289 7.181646 6.118511 1.767101 0.000000 46 H 3.371592 6.436957 6.187937 4.651610 4.331815 47 H 4.720295 6.816465 6.074751 4.766778 4.906351 48 H 3.315857 5.104037 4.705320 4.427656 4.776919 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389122 0.0704132 0.0657428 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6406151850 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6007633427 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= 0.000013 -0.000013 0.000014 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1832. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1301 829. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1832. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2403 1380. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000118 0.000005659 0.000002218 2 9 0.000002870 0.000004295 0.000002005 3 9 -0.000002739 -0.000002382 -0.000001239 4 8 -0.000001069 -0.000001353 -0.000000611 5 7 0.000004598 -0.000001454 0.000000118 6 7 0.000004573 -0.000003654 -0.000000858 7 7 0.000007563 -0.000003185 -0.000000503 8 7 -0.000001431 0.000001246 0.000000263 9 7 -0.000003636 -0.000007448 -0.000003301 10 6 0.000006126 -0.000004509 -0.000000907 11 6 0.000006409 -0.000000845 0.000000577 12 6 0.000003140 0.000000580 0.000000600 13 6 0.000000201 0.000000900 0.000000367 14 6 -0.000001077 0.000003122 0.000001074 15 6 -0.000004009 0.000003368 0.000000794 16 6 -0.000000903 0.000003140 0.000001145 17 6 -0.000000238 0.000004029 0.000001536 18 6 -0.000001152 0.000001689 0.000000482 19 6 -0.000003207 -0.000005842 -0.000002689 20 6 -0.000001627 -0.000000235 -0.000000329 21 6 -0.000000857 -0.000000050 -0.000000086 22 6 -0.000001347 -0.000001892 -0.000000898 23 6 -0.000002695 -0.000003971 -0.000001834 24 6 -0.000003464 -0.000004201 -0.000002035 25 6 -0.000002877 -0.000002377 -0.000001262 26 6 0.000000152 0.000000820 0.000000361 27 6 -0.000001249 -0.000000845 -0.000000502 28 6 -0.000001379 -0.000000675 -0.000000525 29 6 -0.000000029 0.000001007 0.000000429 30 6 0.000001378 0.000002718 0.000001221 31 6 0.000001465 0.000002582 0.000001131 32 1 0.000006515 -0.000006675 -0.000001758 33 1 0.000006770 0.000000905 0.000001153 34 1 -0.000001339 -0.000001164 -0.000000645 35 1 -0.000000098 0.000004725 0.000001808 36 1 0.000000119 0.000004804 0.000001875 37 1 0.000000139 0.000001572 0.000000615 38 1 -0.000000791 -0.000001702 -0.000000771 39 1 -0.000004424 -0.000005826 -0.000002786 40 1 -0.000003512 -0.000002517 -0.000001401 41 1 -0.000002265 -0.000002248 -0.000001127 42 1 -0.000000171 0.000001055 0.000000407 43 1 0.000002408 0.000004154 0.000001888 44 1 0.000004114 0.000002333 0.000001429 45 1 0.000003131 0.000000069 0.000000372 46 1 -0.000005035 0.000001767 0.000000055 47 1 -0.000004968 0.000005028 0.000001325 48 1 -0.000004203 0.000003483 0.000000819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007563 RMS 0.000002782 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 0.000000035 Search for a local minimum. Step number 140 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 140 DE= -5.00D-11 DEPred=-1.56D-11 R= 3.21D+00 Trust test= 3.21D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-2.97829569D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18302829D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003386 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 0.00000 0.00000 -0.00000 -0.00000 3.27146 R2 3.23498 0.00000 0.00000 0.00000 0.00000 3.23498 R3 2.56207 0.00000 0.00000 0.00000 0.00000 2.56207 R4 2.53989 -0.00000 0.00000 -0.00000 -0.00000 2.53989 R5 2.65512 -0.00000 0.00000 -0.00000 -0.00000 2.65512 R6 1.83791 -0.00000 0.00000 0.00000 0.00000 1.83792 R7 2.54863 -0.00000 0.00000 0.00000 0.00000 2.54863 R8 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R9 2.72579 -0.00000 0.00000 -0.00000 -0.00000 2.72579 R10 2.49241 0.00000 0.00000 -0.00000 -0.00000 2.49241 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49187 0.00000 0.00000 -0.00000 -0.00000 2.49187 R13 2.45953 -0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19096 0.00000 0.00000 -0.00000 -0.00000 2.19096 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92501 0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05480 -0.00000 0.00000 -0.00000 -0.00000 2.05480 R21 2.94839 -0.00000 0.00000 0.00000 0.00000 2.94839 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05907 -0.00000 0.00000 -0.00000 -0.00000 2.05907 R26 2.05670 -0.00000 0.00000 -0.00000 -0.00000 2.05670 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58397 -0.00000 0.00000 -0.00000 -0.00000 2.58397 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69667 -0.00000 0.00000 -0.00000 -0.00000 2.69667 R33 2.64352 0.00000 0.00000 -0.00000 -0.00000 2.64352 R34 2.64236 -0.00000 0.00000 0.00000 0.00000 2.64236 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64087 -0.00000 0.00000 0.00000 0.00000 2.64087 R40 2.61221 -0.00000 0.00000 -0.00000 -0.00000 2.61221 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62874 0.00000 0.00000 0.00000 0.00000 2.62874 R44 2.62672 0.00000 0.00000 0.00000 0.00000 2.62672 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 -0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85433 -0.00000 0.00000 0.00000 0.00000 1.85433 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12737 0.00000 0.00000 -0.00000 -0.00000 2.12737 A5 2.23743 0.00000 0.00000 0.00000 0.00000 2.23743 A6 1.78478 0.00000 0.00000 0.00000 0.00000 1.78478 A7 1.78531 -0.00000 0.00000 -0.00000 -0.00000 1.78531 A8 1.95806 -0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01154 0.00000 0.00000 0.00000 0.00000 2.01154 A10 2.12122 -0.00000 0.00000 -0.00000 -0.00000 2.12122 A11 2.15040 -0.00000 0.00000 0.00000 0.00000 2.15040 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13895 -0.00000 0.00000 -0.00000 -0.00000 2.13894 A14 2.21680 -0.00000 0.00000 0.00000 0.00000 2.21680 A15 1.97138 0.00000 0.00000 -0.00000 -0.00000 1.97138 A16 1.87805 -0.00000 0.00000 0.00000 0.00000 1.87805 A17 1.88557 -0.00000 0.00000 -0.00000 -0.00000 1.88557 A18 1.93271 -0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89845 0.00000 0.00000 0.00000 0.00000 1.89846 A21 1.91363 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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 0.000034 0.000004 NO Predicted change in Energy=-1.634530D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902559 8.103168 6.706900 2 9 0 -1.698144 11.030765 3.033307 3 9 0 2.321061 9.169918 -0.074329 4 8 0 1.177346 8.315354 4.492194 5 7 0 1.079662 11.286626 4.980822 6 7 0 2.365379 11.070330 5.325897 7 7 0 2.158757 13.024922 4.211948 8 7 0 -0.480471 7.326287 6.511769 9 7 0 3.576952 4.014935 12.028659 10 6 0 2.968334 12.140037 4.844499 11 6 0 0.977428 12.448238 4.315435 12 6 0 0.046902 10.313789 5.240812 13 6 0 0.063489 9.133613 4.239443 14 6 0 -1.258089 8.319203 4.395839 15 6 0 -1.262394 7.089515 3.487067 16 6 0 -1.427846 7.895337 5.824284 17 6 0 -2.170507 7.374879 8.072267 18 6 0 -0.877181 7.027860 7.795473 19 6 0 2.820677 4.525111 11.313121 20 6 0 0.069115 6.385340 8.712503 21 6 0 -0.209280 6.270932 10.078632 22 6 0 0.686436 5.660008 10.934119 23 6 0 1.889786 5.153195 10.432592 24 6 0 2.181273 5.264683 9.070394 25 6 0 1.275634 5.875349 8.223213 26 6 0 0.192688 9.629690 2.811837 27 6 0 1.221297 9.171734 1.994940 28 6 0 1.317614 9.628084 0.693559 29 6 0 0.423887 10.533464 0.153336 30 6 0 -0.604501 11.000347 0.960153 31 6 0 -0.698087 10.542381 2.259008 32 1 0 4.028999 12.289412 4.960896 33 1 0 0.037748 12.824078 3.946384 34 1 0 0.992101 7.854253 5.328249 35 1 0 -2.085126 8.974986 4.125261 36 1 0 -2.727340 7.232240 8.981992 37 1 0 -1.127411 6.672879 10.482564 38 1 0 0.464626 5.578234 11.988082 39 1 0 3.110519 4.872014 8.683985 40 1 0 1.494772 5.956440 7.169150 41 1 0 1.937717 8.464934 2.381635 42 1 0 0.534351 10.864921 -0.868194 43 1 0 -1.329103 11.713521 0.596333 44 1 0 -0.907569 10.831509 5.209353 45 1 0 0.199079 9.921001 6.243255 46 1 0 -0.411922 6.452176 3.721642 47 1 0 -2.177882 6.517980 3.627585 48 1 0 -1.197572 7.387338 2.442093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849405 0.000000 3 F 8.626078 5.410560 0.000000 4 O 4.647103 4.215477 4.784506 0.000000 5 N 5.382549 3.402129 5.619259 3.012765 0.000000 6 N 6.201805 4.665806 5.725030 3.113900 1.348677 7 N 7.487681 4.499060 5.767111 4.818894 2.185701 8 N 2.551103 5.225474 7.390822 2.793796 4.523505 9 N 9.328388 12.568408 13.214895 9.002779 10.430051 10 C 7.364254 5.127077 5.782339 4.237919 2.077012 11 C 6.297066 3.288125 5.641167 4.141490 1.342585 12 C 3.966810 2.903845 5.893298 2.414969 1.442428 13 C 3.993445 2.856099 4.868940 1.405029 2.493534 14 C 2.844636 3.066384 5.789338 2.437343 3.822680 15 C 3.752993 3.991144 5.463769 2.909518 5.033117 16 C 1.731179 4.206367 7.104400 2.955994 4.301147 17 C 1.711879 6.243377 9.474354 4.990945 5.951672 18 C 2.538391 6.274986 8.760762 4.097605 5.467045 19 C 8.171608 11.458560 12.308447 7.974429 9.425881 20 C 3.975452 7.546949 9.488601 4.771178 6.242536 21 C 4.688220 8.631879 10.857687 6.108247 7.266790 22 C 6.059644 9.846526 11.669507 6.985002 8.200927 23 C 6.749051 10.107843 11.256796 6.767211 8.246034 24 C 6.283982 9.205650 9.944665 5.592349 7.362196 25 C 4.971888 7.896632 8.988677 4.459124 6.311373 26 C 5.204069 2.363748 3.615427 2.349602 2.869957 27 C 6.352211 3.613493 2.343365 2.640378 3.661737 28 C 7.503033 4.066538 1.344051 4.021512 4.603043 29 C 7.740851 3.611724 2.347415 4.930862 4.929697 30 C 6.833727 2.344130 3.602712 4.781159 4.368539 31 C 5.531112 1.355791 4.055043 3.669335 3.335050 32 H 8.283698 6.172515 6.164559 4.913730 3.115215 33 H 6.209094 2.657630 5.893431 4.682433 2.125889 34 H 4.138963 4.753357 5.717076 0.972583 3.451022 35 H 2.844842 2.359735 6.090077 3.348653 4.011427 36 H 2.442388 7.132663 10.547885 6.047974 6.851326 37 H 4.410500 8.649181 11.383108 6.625266 7.511790 38 H 6.753081 10.704936 12.721961 8.011749 9.059012 39 H 7.106780 9.642801 9.787915 5.758894 7.680172 40 H 4.915143 7.283453 7.967257 3.582084 5.776848 41 H 6.501312 4.497515 2.583741 2.248332 3.931154 42 H 8.764798 4.498138 2.587583 5.970553 5.889498 43 H 7.269762 2.557575 4.499266 5.745220 5.020770 44 H 3.696820 2.323766 6.411102 3.345478 2.051449 45 H 3.624864 3.890347 6.706624 2.569304 2.057692 46 H 4.223838 4.805377 5.409687 2.567286 5.213661 47 H 3.538383 4.576958 6.401362 3.903288 5.931511 48 H 4.648438 3.724872 4.678755 3.271753 5.180288 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850052 6.687985 0.000000 9 N 9.806810 12.012166 7.606827 0.000000 10 C 1.318929 1.355934 6.151929 10.862774 0.000000 11 C 2.201379 1.318640 5.760533 11.720579 2.082931 12 C 2.440272 3.587302 3.289168 9.910181 3.467998 13 C 3.198429 4.419637 2.953944 9.960782 4.224074 14 C 4.643622 5.818286 2.463276 10.008211 5.715131 15 C 5.691126 6.889034 3.133095 10.287425 6.726772 16 C 4.971671 6.463435 1.301527 8.865653 6.189011 17 C 6.463216 8.097381 2.300812 7.744388 7.715757 18 C 5.740606 7.617304 1.376347 6.843748 7.044898 19 C 8.882231 11.095566 6.465071 1.159408 9.992596 20 C 6.220213 8.288887 2.455739 5.377791 7.515548 21 C 7.228525 9.254295 3.729589 4.819511 8.481732 22 C 7.971360 10.079547 4.867785 3.501338 9.180485 23 C 7.830518 10.036575 5.070829 2.586425 9.011438 24 C 6.910910 9.155671 4.228670 3.501589 8.108522 25 C 6.047298 8.245396 2.849240 4.820646 7.316233 26 C 3.621674 4.165734 4.410023 11.310549 4.258846 27 C 4.001108 4.543238 5.167537 11.524635 4.470229 28 C 4.963510 4.962368 6.510219 12.848990 5.124948 29 C 5.550946 5.068478 7.178685 13.908858 5.573357 30 C 5.280606 4.723206 6.658419 13.740174 5.399277 31 C 4.366848 4.258937 5.336346 12.503184 4.762344 32 H 2.094521 2.144691 6.882814 10.891492 1.077437 33 H 3.224369 2.146985 6.088962 12.467965 3.140519 34 H 3.497005 5.416921 1.961616 8.143545 4.744202 35 H 5.063495 5.866860 3.314897 10.914437 6.006023 36 H 7.350764 8.954464 3.340548 7.705669 8.581726 37 H 7.624196 9.511465 4.075866 5.620152 8.857353 38 H 8.840853 10.899151 5.825710 3.483120 10.017813 39 H 7.088802 9.347453 4.861809 3.484106 8.221072 40 H 5.505216 7.690862 2.492031 5.632028 6.768475 41 H 3.954701 4.918576 4.919569 10.749635 4.542494 42 H 6.462323 5.754315 8.247160 14.916721 6.339169 43 H 6.035865 5.192073 7.413527 14.629959 6.057789 44 H 3.283718 3.899774 3.763679 10.633887 4.107066 45 H 2.618274 4.195340 2.695631 8.930988 3.814370 46 H 5.622666 7.074587 2.924650 9.531936 6.711088 47 H 6.652020 7.841442 3.442830 10.486248 7.718286 48 H 5.880083 6.795564 4.132823 11.228154 6.761249 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439157 1.547846 0.000000 14 C 4.696056 2.528904 1.560222 0.000000 15 C 5.866763 3.896899 2.549975 1.529057 0.000000 16 C 5.365713 2.892098 2.503823 1.499645 2.477762 17 C 7.054237 4.644485 4.772256 3.903893 4.682965 18 C 6.703039 4.263514 4.238443 3.656524 4.326031 19 C 10.730383 8.836038 8.881289 8.881456 9.192103 20 C 7.544400 5.242695 5.249886 4.912727 5.438194 21 C 8.531227 6.309899 6.508876 6.131032 6.725166 22 C 9.485342 7.381086 7.567871 7.321311 7.829432 23 C 9.563977 7.548678 7.585129 7.508336 7.869300 24 C 8.698410 6.686905 6.541537 6.558259 6.808993 25 C 7.652616 5.486734 5.287343 5.200093 5.508799 26 C 3.289504 2.527679 1.516853 2.516186 3.004278 27 C 4.022393 3.635818 2.525820 3.555064 3.568025 28 C 4.602932 4.770996 3.793498 4.696200 4.572140 29 C 4.614741 5.106151 4.334252 5.072556 5.081150 30 C 3.982061 4.384031 3.832056 4.406773 4.702417 31 C 3.266273 3.081950 2.546910 3.134034 3.707945 32 H 3.123128 4.454046 5.119065 6.635898 7.563725 33 H 1.077244 2.824390 3.702172 4.709045 5.898013 34 H 4.704329 2.636354 1.919526 2.479702 3.009572 35 H 4.634532 2.753615 2.157487 1.089612 2.153875 36 H 7.918882 5.584692 5.822002 4.936900 5.688641 37 H 8.707387 6.489314 6.815424 6.306796 7.009192 38 H 10.311616 8.253825 8.534813 8.253654 8.805329 39 H 9.001860 7.131206 6.870194 7.025385 7.144762 40 H 7.110188 4.980091 4.552601 4.566415 4.737464 41 H 4.530833 3.894654 2.722372 3.780401 3.654377 42 H 5.438127 6.153154 5.413603 6.115846 6.037407 43 H 4.437524 5.042204 4.676269 5.095359 5.453643 44 H 2.639341 1.086296 2.183238 2.663898 4.134572 45 H 3.272499 1.087351 2.157226 2.846409 4.213050 46 H 6.183498 4.174979 2.772046 2.157853 1.088361 47 H 6.752561 4.686185 3.498521 2.163477 1.088354 48 H 5.818312 4.236232 2.805392 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715938 6.598199 5.684343 0.000000 20 C 3.586473 2.530809 1.466033 4.218384 0.000000 21 C 4.714135 3.015064 2.496367 3.708435 1.398893 22 C 5.964670 4.392391 3.763910 2.446757 2.417182 23 C 6.305754 5.195478 4.257332 1.427017 2.791367 24 C 5.521169 4.938337 3.753446 2.446555 2.417678 25 C 4.140533 3.761284 2.479084 3.709155 1.398279 26 C 3.835224 6.192010 5.722828 10.258405 6.734904 27 C 4.828149 7.187971 6.530389 10.534592 7.363231 28 C 6.071598 8.466951 7.874990 11.877484 8.739428 29 C 6.522904 8.911622 8.507895 12.899058 9.517990 30 C 5.829130 8.135021 7.910537 12.682448 9.047153 31 C 4.500064 6.781966 6.560211 11.426557 7.714738 32 H 7.059071 8.501008 7.732358 10.104216 8.038240 33 H 5.474209 7.182832 7.017743 11.440558 8.010882 34 H 2.470603 4.214443 3.203800 7.088411 3.802997 35 H 2.117625 4.259870 4.326764 9.774130 5.691204 36 H 3.478433 1.076107 2.207416 6.598727 2.934284 37 H 4.825374 2.718526 2.721963 4.570572 2.155799 38 H 6.851483 5.050294 4.634634 2.667511 3.396655 39 H 6.157526 5.876033 4.619402 2.667716 3.397220 40 H 3.756286 4.032599 2.677010 4.580308 2.144386 41 H 4.848018 7.102747 6.268849 9.801697 6.920713 42 H 7.580100 9.971384 9.579905 13.921383 10.586447 43 H 6.474546 8.684548 8.601585 13.555200 9.809013 44 H 3.044656 4.662572 4.599639 9.535537 5.744074 45 H 2.631679 3.929753 3.455138 7.854422 4.314507 46 H 2.745163 4.782462 4.140528 8.473124 5.014435 47 H 2.699102 4.526536 4.395803 9.382141 5.560843 48 H 3.427872 5.713635 5.374993 10.150557 6.475070 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782773 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015556 9.053928 8.999725 7.885257 6.674641 27 C 8.706738 9.619107 9.369606 8.139327 7.047020 28 C 10.083723 11.000594 10.733162 9.484541 8.413113 29 C 10.820424 11.834052 11.694411 10.505350 9.356625 30 C 10.279603 11.387086 11.407794 10.316704 9.085844 31 C 8.923605 10.050473 10.126593 9.085141 7.826142 32 H 8.965285 9.528962 9.243446 8.345590 7.704800 33 H 8.978264 10.028616 10.214861 9.380545 8.252785 34 H 5.149404 6.027762 5.844303 4.703578 3.518135 35 H 6.802450 8.064191 8.377854 7.511514 6.139680 36 H 2.909872 4.235159 5.267307 5.289004 4.294263 37 H 1.080596 2.125994 3.378671 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399719 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136478 1.079651 41 H 8.286555 9.087260 8.705620 7.418923 6.424044 42 H 11.894988 12.899955 12.734551 11.526081 10.397068 43 H 10.990440 12.148137 12.253616 11.212491 9.951794 44 H 6.707932 7.877704 8.206746 7.445678 6.197842 45 H 5.310356 6.355925 6.568182 5.796818 4.631037 46 H 6.362801 7.338511 7.212632 6.061678 4.841975 47 H 6.749254 7.894673 8.044668 7.084994 5.784422 48 H 7.780733 8.868351 8.852754 7.736706 6.467164 26 27 28 29 30 26 C 0.000000 27 C 1.391072 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390003 2.373276 2.711019 2.385951 1.380404 32 H 5.139051 5.138093 5.713531 6.260417 6.255953 33 H 3.393423 4.306801 4.736381 4.447834 3.557534 34 H 3.181755 3.591551 4.973206 5.854977 5.614918 35 H 2.709642 3.938199 4.876654 4.949766 4.038842 36 H 7.234994 8.256649 9.528895 9.938484 9.113450 37 H 8.326190 9.154259 10.513610 11.135689 10.472665 38 H 10.034526 10.646534 12.028928 12.830322 12.335216 39 H 8.101316 8.173131 9.470037 10.584988 10.536386 40 H 5.845884 6.097980 7.446182 8.444974 8.270405 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898796 4.197544 5.176105 5.236880 4.263339 45 H 3.443767 4.433341 5.668867 6.124767 5.451779 46 H 3.360043 3.611773 4.716670 5.485280 5.324356 47 H 3.995971 4.611113 5.522658 5.913013 5.448150 48 H 2.664147 3.038905 3.795323 4.214931 3.949901 31 32 33 34 35 31 C 0.000000 32 H 5.718186 0.000000 33 H 2.931694 4.152732 0.000000 34 H 4.416221 5.387794 5.245903 0.000000 35 H 2.804194 7.004729 4.399330 3.488918 0.000000 36 H 7.763595 9.348385 8.016964 5.250807 5.199753 37 H 9.098584 9.413969 9.050773 5.696923 6.828778 38 H 10.984058 10.350169 10.832977 7.057752 8.936616 39 H 9.377573 8.350018 9.753056 4.964112 8.038101 40 H 7.067459 7.169744 7.724868 2.691336 5.585029 41 H 3.358316 5.064847 5.006041 3.154307 4.414028 42 H 3.376734 6.944064 5.221596 6.904315 5.947109 43 H 2.129375 6.934718 3.784767 6.532455 4.530395 44 H 2.971870 5.153340 2.541466 3.533686 2.451239 45 H 4.131010 4.682105 3.705334 2.395322 3.255524 46 H 4.353271 7.438471 6.391701 2.553094 3.054028 47 H 4.500955 8.579773 6.691600 3.837535 2.508617 48 H 3.199579 7.595508 5.774691 3.652749 2.478192 36 37 38 39 40 36 H 0.000000 37 H 2.263708 0.000000 38 H 4.686252 2.449371 0.000000 39 H 6.303972 4.943486 4.291451 0.000000 40 H 4.768677 4.285771 4.942301 2.466038 0.000000 41 H 8.176001 8.844858 10.138385 7.348752 5.423011 42 H 10.993687 12.213696 13.900998 11.567009 9.466494 43 H 9.610214 11.098932 13.062586 11.485929 9.182602 44 H 5.522599 6.719322 8.685101 7.983337 5.777399 45 H 4.826389 5.502872 7.206467 6.318696 4.272452 46 H 5.800081 6.802257 8.358597 6.287237 3.970712 47 H 5.429709 6.936729 8.818383 7.499571 5.132874 48 H 6.718223 8.072456 9.857062 7.990476 5.625056 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517424 0.000000 44 H 4.657501 6.246345 4.715463 0.000000 45 H 4.478292 7.181651 6.118513 1.767101 0.000000 46 H 3.371590 6.436952 6.187934 4.651613 4.331813 47 H 4.720294 6.816461 6.074747 4.766782 4.906345 48 H 3.315857 5.104032 4.705315 4.427657 4.776915 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389120 0.0704131 0.0657429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6403989355 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6005470983 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= -0.000014 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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1098. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1301 829. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1098. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1999 89. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000103 0.000005643 0.000002160 2 9 0.000002891 0.000004254 0.000001999 3 9 -0.000002719 -0.000002394 -0.000001258 4 8 -0.000001057 -0.000001298 -0.000000668 5 7 0.000004881 -0.000001055 0.000000091 6 7 0.000004589 -0.000003713 -0.000000824 7 7 0.000007152 -0.000002900 0.000000025 8 7 -0.000001454 0.000001268 0.000000328 9 7 -0.000003624 -0.000007402 -0.000003308 10 6 0.000006263 -0.000004936 -0.000001231 11 6 0.000006361 -0.000000996 0.000000233 12 6 0.000003125 0.000000578 0.000000624 13 6 0.000000295 0.000000622 0.000000298 14 6 -0.000001170 0.000003201 0.000001089 15 6 -0.000004031 0.000003375 0.000000808 16 6 -0.000000895 0.000003157 0.000001082 17 6 -0.000000301 0.000003986 0.000001469 18 6 -0.000001042 0.000001699 0.000000543 19 6 -0.000003215 -0.000005906 -0.000002639 20 6 -0.000001618 -0.000000263 -0.000000267 21 6 -0.000000897 -0.000000040 -0.000000152 22 6 -0.000001413 -0.000001881 -0.000000896 23 6 -0.000002623 -0.000003986 -0.000001885 24 6 -0.000003396 -0.000004198 -0.000002016 25 6 -0.000002920 -0.000002325 -0.000001268 26 6 0.000000193 0.000000875 0.000000345 27 6 -0.000001248 -0.000000848 -0.000000479 28 6 -0.000001277 -0.000000787 -0.000000371 29 6 -0.000000090 0.000001058 0.000000360 30 6 0.000001350 0.000002766 0.000001206 31 6 0.000001391 0.000002679 0.000001235 32 1 0.000006586 -0.000006645 -0.000001751 33 1 0.000006850 0.000000874 0.000001204 34 1 -0.000001309 -0.000001183 -0.000000586 35 1 -0.000000129 0.000004749 0.000001804 36 1 0.000000113 0.000004828 0.000001868 37 1 0.000000160 0.000001519 0.000000609 38 1 -0.000000801 -0.000001723 -0.000000739 39 1 -0.000004419 -0.000005801 -0.000002780 40 1 -0.000003492 -0.000002504 -0.000001392 41 1 -0.000002296 -0.000002237 -0.000001161 42 1 -0.000000173 0.000001071 0.000000368 43 1 0.000002428 0.000004141 0.000001900 44 1 0.000003985 0.000002339 0.000001366 45 1 0.000003094 0.000000069 0.000000449 46 1 -0.000005011 0.000001754 0.000000064 47 1 -0.000004970 0.000005015 0.000001316 48 1 -0.000004220 0.000003499 0.000000827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007402 RMS 0.000002781 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 0.000000039 Search for a local minimum. Step number 141 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 141 DE= 6.00D-11 DEPred=-1.63D-11 R=-3.67D+00 Trust test=-3.67D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 0 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-4.06357598D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18302828D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003875 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 -0.00000 0.00000 0.00000 0.00000 3.27146 R2 3.23498 -0.00000 0.00000 -0.00000 -0.00000 3.23498 R3 2.56207 -0.00000 0.00000 -0.00000 -0.00000 2.56207 R4 2.53989 0.00000 0.00000 0.00000 0.00000 2.53989 R5 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R6 1.83792 0.00000 0.00000 -0.00000 -0.00000 1.83791 R7 2.54863 0.00000 0.00000 -0.00000 -0.00000 2.54863 R8 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R9 2.72579 0.00000 0.00000 0.00000 0.00000 2.72579 R10 2.49241 -0.00000 0.00000 0.00000 0.00000 2.49241 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49187 -0.00000 0.00000 0.00000 0.00000 2.49187 R13 2.45953 0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19096 -0.00000 0.00000 0.00000 0.00000 2.19096 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92501 -0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05480 0.00000 0.00000 0.00000 0.00000 2.05480 R21 2.94839 0.00000 0.00000 -0.00000 -0.00000 2.94839 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 -0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05907 0.00000 0.00000 0.00000 0.00000 2.05907 R26 2.05670 0.00000 0.00000 0.00000 0.00000 2.05670 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58397 0.00000 0.00000 0.00000 0.00000 2.58397 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69667 0.00000 0.00000 -0.00000 -0.00000 2.69667 R33 2.64352 -0.00000 0.00000 0.00000 0.00000 2.64352 R34 2.64236 0.00000 0.00000 -0.00000 -0.00000 2.64236 R35 2.60987 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1.85433 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12737 -0.00000 0.00000 0.00000 0.00000 2.12737 A5 2.23743 -0.00000 0.00000 -0.00000 -0.00000 2.23743 A6 1.78478 -0.00000 0.00000 -0.00000 -0.00000 1.78478 A7 1.78531 0.00000 0.00000 0.00000 0.00000 1.78531 A8 1.95806 -0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01154 -0.00000 0.00000 -0.00000 -0.00000 2.01154 A10 2.12122 0.00000 0.00000 0.00000 0.00000 2.12122 A11 2.15040 0.00000 0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13894 0.00000 0.00000 0.00000 0.00000 2.13895 A14 2.21680 0.00000 0.00000 -0.00000 -0.00000 2.21680 A15 1.97138 -0.00000 0.00000 0.00000 0.00000 1.97138 A16 1.87805 0.00000 0.00000 -0.00000 -0.00000 1.87805 A17 1.88557 0.00000 0.00000 0.00000 0.00000 1.88557 A18 1.93271 0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89846 -0.00000 0.00000 -0.00000 -0.00000 1.89845 A21 1.91363 -0.00000 0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 -0.00150 D104 3.13876 0.00000 0.00000 -0.00000 -0.00000 3.13875 D105 0.02865 -0.00000 0.00000 -0.00000 -0.00000 0.02865 D106 -3.13394 -0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11940 -0.00000 0.00000 -0.00000 -0.00000 -3.11940 D108 0.00120 0.00000 0.00000 0.00000 0.00000 0.00120 D109 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D110 -0.00129 0.00000 0.00000 -0.00000 -0.00000 -0.00129 D111 0.00109 -0.00000 0.00000 0.00000 0.00000 0.00109 D112 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D113 -3.13827 -0.00000 0.00000 0.00000 0.00000 -3.13827 D114 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D115 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D117 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D118 3.13423 -0.00000 0.00000 -0.00000 -0.00000 3.13423 D119 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D120 -0.00298 -0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12265 0.00000 0.00000 0.00000 0.00000 3.12265 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 0.00000 0.00000 0.00000 0.00000 -0.01617 D124 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000197 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.110822D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902574 8.103130 6.706885 2 9 0 -1.698126 11.030781 3.033331 3 9 0 2.321040 9.169917 -0.074345 4 8 0 1.177341 8.315326 4.492177 5 7 0 1.079684 11.286606 4.980815 6 7 0 2.365411 11.070291 5.325839 7 7 0 2.158766 13.024915 4.211952 8 7 0 -0.480472 7.326291 6.511771 9 7 0 3.576960 4.014991 12.028689 10 6 0 2.968359 12.140005 4.844448 11 6 0 0.977436 12.448237 4.315462 12 6 0 0.046926 10.313771 5.240816 13 6 0 0.063493 9.133600 4.239440 14 6 0 -1.258093 8.319204 4.395838 15 6 0 -1.262417 7.089522 3.487058 16 6 0 -1.427850 7.895331 5.824281 17 6 0 -2.170523 7.374843 8.072253 18 6 0 -0.877189 7.027848 7.795469 19 6 0 2.820681 4.525154 11.313144 20 6 0 0.069110 6.385340 8.712505 21 6 0 -0.209310 6.270894 10.078626 22 6 0 0.686409 5.659984 10.934119 23 6 0 1.889787 5.153222 10.432608 24 6 0 2.181298 5.264748 9.070418 25 6 0 1.275656 5.875399 8.223231 26 6 0 0.192689 9.629687 2.811837 27 6 0 1.221288 9.171727 1.994930 28 6 0 1.317603 9.628088 0.693553 29 6 0 0.423882 10.533483 0.153343 30 6 0 -0.604496 11.000371 0.960170 31 6 0 -0.698080 10.542394 2.259022 32 1 0 4.029028 12.289369 4.960811 33 1 0 0.037746 12.824094 3.946454 34 1 0 0.992101 7.854232 5.328237 35 1 0 -2.085125 8.974997 4.125268 36 1 0 -2.727362 7.232192 8.981972 37 1 0 -1.127463 6.672800 10.482547 38 1 0 0.464580 5.578181 11.988076 39 1 0 3.110566 4.872118 8.684021 40 1 0 1.494815 5.956519 7.169174 41 1 0 1.937702 8.464916 2.381615 42 1 0 0.534345 10.864948 -0.868185 43 1 0 -1.329091 11.713556 0.596361 44 1 0 -0.907544 10.831495 5.209373 45 1 0 0.199114 9.920976 6.243256 46 1 0 -0.411951 6.452172 3.721624 47 1 0 -2.177910 6.517996 3.627578 48 1 0 -1.197598 7.387351 2.442086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849416 0.000000 3 F 8.626080 5.410560 0.000000 4 O 4.647114 4.215477 4.784506 0.000000 5 N 5.382585 3.402113 5.619251 3.012774 0.000000 6 N 6.201854 4.665779 5.724978 3.113893 1.348677 7 N 7.487711 4.499037 5.767121 4.818916 2.185700 8 N 2.551103 5.225464 7.390828 2.793795 4.523495 9 N 9.328389 12.568385 13.214917 9.002780 10.430019 10 C 7.364298 5.127046 5.782298 4.237925 2.077012 11 C 6.297089 3.288111 5.641193 4.141514 1.342585 12 C 3.966842 2.903843 5.893296 2.414970 1.442428 13 C 3.993458 2.856098 4.868940 1.405029 2.493535 14 C 2.844634 3.066383 5.789339 2.437343 3.822679 15 C 3.752972 3.991145 5.463772 2.909516 5.033117 16 C 1.731180 4.206364 7.104402 2.955996 4.301152 17 C 1.711879 6.243379 9.474360 4.990957 5.951700 18 C 2.538391 6.274979 8.760770 4.097612 5.467051 19 C 8.171609 11.458539 12.308468 7.974432 9.425853 20 C 3.975452 7.546937 9.488614 4.771183 6.242530 21 C 4.688219 8.631876 10.857708 6.108266 7.266812 22 C 6.059643 9.846519 11.669530 6.985018 8.200937 23 C 6.749052 10.107825 11.256815 6.767215 8.246012 24 C 6.283985 9.205623 9.944675 5.592338 7.362145 25 C 4.971891 7.896607 8.988684 4.459111 6.311325 26 C 5.204078 2.363748 3.615427 2.349602 2.869949 27 C 6.352216 3.613493 2.343365 2.640378 3.661731 28 C 7.503036 4.066538 1.344051 4.021512 4.603032 29 C 7.740855 3.611725 2.347415 4.930862 4.929681 30 C 6.833732 2.344130 3.602713 4.781159 4.368521 31 C 5.531120 1.355791 4.055043 3.669335 3.335034 32 H 8.283748 6.172481 6.164495 4.913731 3.115215 33 H 6.209103 2.657634 5.893493 4.682465 2.125890 34 H 4.138975 4.753355 5.717079 0.972583 3.451024 35 H 2.844841 2.359734 6.090076 3.348652 4.011423 36 H 2.442387 7.132667 10.547891 6.047987 6.851360 37 H 4.410497 8.649189 11.383134 6.625295 7.511841 38 H 6.753079 10.704934 12.721989 8.011772 9.059038 39 H 7.106783 9.642766 9.787921 5.758870 7.680096 40 H 4.915148 7.283420 7.967255 3.582049 5.776771 41 H 6.501317 4.497515 2.583741 2.248332 3.931154 42 H 8.764800 4.498138 2.587584 5.970553 5.889481 43 H 7.269768 2.557575 4.499266 5.745220 5.020749 44 H 3.696844 2.323768 6.411105 3.345478 2.051449 45 H 3.624912 3.890347 6.706619 2.569303 2.057694 46 H 4.223819 4.805378 5.409691 2.567283 5.213663 47 H 3.538350 4.576959 6.401365 3.903286 5.931510 48 H 4.648419 3.724874 4.678758 3.271750 5.180285 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850054 6.687979 0.000000 9 N 9.806798 12.012135 7.606829 0.000000 10 C 1.318929 1.355934 6.151930 10.862761 0.000000 11 C 2.201379 1.318640 5.760520 11.720538 2.082932 12 C 2.440272 3.587302 3.289150 9.910145 3.467998 13 C 3.198415 4.419644 2.953938 9.960773 4.224068 14 C 4.643616 5.818287 2.463279 10.008217 5.715127 15 C 5.691114 6.889039 3.133110 10.287457 6.726764 16 C 4.971684 6.463440 1.301527 8.865655 6.189021 17 C 6.463267 8.097406 2.300812 7.744389 7.715802 18 C 5.740633 7.617311 1.376348 6.843749 7.044921 19 C 8.882224 11.095540 6.465074 1.159408 9.992588 20 C 6.220231 8.288884 2.455740 5.377792 7.515563 21 C 7.228581 9.254321 3.729591 4.819511 8.481784 22 C 7.971403 10.079563 4.867788 3.501338 9.180527 23 C 7.830517 10.036556 5.070831 2.586425 9.011436 24 C 6.910868 9.155621 4.228671 3.501590 8.108480 25 C 6.047259 8.245352 2.849240 4.820646 7.316195 26 C 3.621639 4.165736 4.410021 11.310546 4.258820 27 C 4.001064 4.543249 5.167540 11.524645 4.470199 28 C 4.963459 4.962371 6.510222 12.849002 5.124905 29 C 5.550893 5.068467 7.178686 13.908863 5.573306 30 C 5.280559 4.723185 6.658416 13.740167 5.399228 31 C 4.366809 4.258922 5.336342 12.503173 4.762306 32 H 2.094521 2.144691 6.882820 10.891492 1.077437 33 H 3.224369 2.146985 6.088944 12.467913 3.140519 34 H 3.497002 5.416933 1.961618 8.143545 4.744207 35 H 5.063487 5.866852 3.314896 10.914437 6.006013 36 H 7.350826 8.954495 3.340548 7.705669 8.581781 37 H 7.624285 9.511521 4.075869 5.620152 8.857440 38 H 8.840918 10.899184 5.825713 3.483120 10.017877 39 H 7.088722 9.347375 4.861809 3.484106 8.220993 40 H 5.505133 7.690789 2.492030 5.632028 6.768397 41 H 3.954664 4.918597 4.919575 10.749653 4.542475 42 H 6.462267 5.754302 8.247162 14.916728 6.339114 43 H 6.035819 5.192043 7.413523 14.629947 6.057737 44 H 3.283721 3.899769 3.763653 10.633840 4.107066 45 H 2.618286 4.195339 2.695613 8.930943 3.814377 46 H 5.622656 7.074599 2.924670 9.531977 6.711086 47 H 6.652011 7.841444 3.442848 10.486288 7.718280 48 H 5.880061 6.795568 4.132836 11.228187 6.761233 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439169 1.547847 0.000000 14 C 4.696058 2.528905 1.560222 0.000000 15 C 5.866772 3.896899 2.549975 1.529058 0.000000 16 C 5.365714 2.892100 2.503824 1.499645 2.477762 17 C 7.054250 4.644503 4.772265 3.903892 4.682956 18 C 6.703036 4.263511 4.238445 3.656525 4.326038 19 C 10.730347 8.836004 8.881281 8.881461 9.192133 20 C 7.544386 5.242679 5.249883 4.912730 5.438210 21 C 8.531236 6.309906 6.508886 6.131036 6.725173 22 C 9.485341 7.381082 7.567877 7.321316 7.829446 23 C 9.563947 7.548649 7.585123 7.508341 7.869327 24 C 8.698356 6.686855 6.541519 6.558263 6.809030 25 C 7.652567 5.486685 5.287325 5.200097 5.508833 26 C 3.289519 2.527678 1.516853 2.516186 3.004280 27 C 4.022418 3.635817 2.525820 3.555065 3.568027 28 C 4.602953 4.770994 3.793498 4.696201 4.572143 29 C 4.614752 5.106148 4.334252 5.072557 5.081154 30 C 3.982061 4.384028 3.832056 4.406774 4.702421 31 C 3.266272 3.081947 2.546909 3.134034 3.707947 32 H 3.123128 4.454047 5.119055 6.635892 7.563713 33 H 1.077243 2.824390 3.702195 4.709053 5.898032 34 H 4.704339 2.636348 1.919525 2.479706 3.009580 35 H 4.634527 2.753616 2.157486 1.089612 2.153875 36 H 7.918899 5.584715 5.822013 4.936899 5.688628 37 H 8.707422 6.489345 6.815445 6.306801 7.009189 38 H 10.311629 8.253833 8.534825 8.253659 8.805338 39 H 9.001784 7.131138 6.870166 7.025389 7.144808 40 H 7.110116 4.980019 4.552568 4.566419 4.737510 41 H 4.530863 3.894654 2.722372 3.780401 3.654377 42 H 5.438136 6.153151 5.413603 6.115847 6.037411 43 H 4.437515 5.042201 4.676269 5.095360 5.453647 44 H 2.639334 1.086296 2.183238 2.663893 4.134569 45 H 3.272494 1.087351 2.157227 2.846415 4.213055 46 H 6.183512 4.174979 2.772046 2.157853 1.088361 47 H 6.752566 4.686186 3.498521 2.163478 1.088354 48 H 5.818323 4.236233 2.805392 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715940 6.598199 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714137 3.015061 2.496367 3.708435 1.398893 22 C 5.964672 4.392389 3.763910 2.446757 2.417182 23 C 6.305755 5.195479 4.257333 1.427017 2.791368 24 C 5.521170 4.938339 3.753447 2.446555 2.417678 25 C 4.140535 3.761287 2.479085 3.709155 1.398279 26 C 3.835225 6.192016 5.722830 10.258403 6.734904 27 C 4.828151 7.187978 6.530396 10.534601 7.363238 28 C 6.071600 8.466956 7.874996 11.877495 8.739436 29 C 6.522905 8.911626 8.507899 12.899063 9.517994 30 C 5.829130 8.135024 7.910537 12.682442 9.047151 31 C 4.500064 6.781970 6.560210 11.426548 7.714734 32 H 7.059084 8.501063 7.732390 10.104221 8.038266 33 H 5.474204 7.182827 7.017727 11.440510 8.010854 34 H 2.470609 4.214455 3.203808 7.088412 3.803002 35 H 2.117625 4.259868 4.326762 9.774129 5.691203 36 H 3.478433 1.076107 2.207416 6.598727 2.934284 37 H 4.825376 2.718521 2.721964 4.570572 2.155799 38 H 6.851485 5.050290 4.634634 2.667511 3.396655 39 H 6.157527 5.876036 4.619403 2.667716 3.397220 40 H 3.756288 4.032604 2.677012 4.580307 2.144386 41 H 4.848021 7.102755 6.268858 9.801714 6.920725 42 H 7.580101 9.971387 9.579909 13.921390 10.586451 43 H 6.474546 8.684549 8.601583 13.555190 9.809008 44 H 3.044649 4.662578 4.599624 9.535493 5.744047 45 H 2.631689 3.929785 3.455139 7.854380 4.314490 46 H 2.745164 4.782455 4.140538 8.473163 5.014457 47 H 2.699101 4.526519 4.395809 9.382178 5.560861 48 H 3.427872 5.713626 5.374999 10.150587 6.475085 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421629 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015567 9.053936 8.999724 7.885245 6.674629 27 C 8.706755 9.619124 9.369615 8.139327 7.047018 28 C 10.083739 11.000611 10.733173 9.484544 8.413113 29 C 10.820436 11.834063 11.694416 10.505346 9.356620 30 C 10.279609 11.387090 11.407790 10.316692 9.085832 31 C 8.923610 10.050475 10.126585 9.085124 7.826127 32 H 8.965355 9.529022 9.243458 8.345555 7.704768 33 H 8.978252 10.028594 10.214819 9.380487 8.252733 34 H 5.149422 6.027777 5.844305 4.703567 3.518121 35 H 6.802450 8.064190 8.377853 7.511513 6.139679 36 H 2.909867 4.235156 5.267307 5.289008 4.294267 37 H 1.080595 2.125993 3.378670 3.863240 3.393426 38 H 2.140088 1.080150 2.152042 3.399719 3.862673 39 H 3.863039 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286577 9.087283 8.705636 7.418929 6.424047 42 H 11.895000 12.899967 12.734557 11.526080 10.397066 43 H 10.990442 12.148137 12.253608 11.212475 9.951780 44 H 6.707923 7.877685 8.206706 7.445622 6.197788 45 H 5.310365 6.355920 6.568145 5.796755 4.630976 46 H 6.362814 7.338531 7.212668 6.061725 4.842019 47 H 6.749257 7.894685 8.044700 7.085043 5.784469 48 H 7.780741 8.868366 8.852781 7.736742 6.467196 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390002 2.373277 2.711019 2.385951 1.380404 32 H 5.139017 5.138049 5.713470 6.260348 6.255892 33 H 3.393464 4.306854 4.736438 4.447886 3.557573 34 H 3.181755 3.591553 4.973209 5.854979 5.614919 35 H 2.709641 3.938198 4.876653 4.949766 4.038842 36 H 7.235001 8.256657 9.528900 9.938488 9.113453 37 H 8.326209 9.154283 10.513632 11.135708 10.472679 38 H 10.034539 10.646555 12.028950 12.830338 12.335225 39 H 8.101296 8.173123 9.470033 10.584979 10.536367 40 H 5.845860 6.097966 7.446173 8.444962 8.270386 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140641 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898798 4.197546 5.176108 5.236883 4.263342 45 H 3.443766 4.433337 5.668862 6.124763 5.451777 46 H 3.360045 3.611775 4.716673 5.485284 5.324360 47 H 3.995972 4.611114 5.522661 5.913017 5.448154 48 H 2.664148 3.038907 3.795327 4.214936 3.949906 31 32 33 34 35 31 C 0.000000 32 H 5.718141 0.000000 33 H 2.931726 4.152732 0.000000 34 H 4.416221 5.387799 5.245917 0.000000 35 H 2.804193 7.004717 4.399329 3.488920 0.000000 36 H 7.763600 9.348454 8.016959 5.250821 5.199751 37 H 9.098598 9.414076 9.050781 5.696950 6.828779 38 H 10.984065 10.350256 10.832965 7.057772 8.936616 39 H 9.377548 8.349939 9.752983 4.964089 8.038099 40 H 7.067435 7.169666 7.724802 2.691299 5.585029 41 H 3.358316 5.064814 5.006095 3.154311 4.414028 42 H 3.376734 6.943989 5.221648 6.904317 5.947109 43 H 2.129375 6.934654 3.784794 6.532455 4.530394 44 H 2.971873 5.153341 2.541455 3.533677 2.451237 45 H 4.131009 4.682114 3.705325 2.395312 3.255533 46 H 4.353273 7.438464 6.391726 2.553103 3.054028 47 H 4.500958 8.579764 6.691613 3.837543 2.508617 48 H 3.199583 7.595485 5.774719 3.652756 2.478191 36 37 38 39 40 36 H 0.000000 37 H 2.263696 0.000000 38 H 4.686246 2.449370 0.000000 39 H 6.303977 4.943485 4.291451 0.000000 40 H 4.768684 4.285772 4.942301 2.466036 0.000000 41 H 8.176010 8.844886 10.138413 7.348750 5.423000 42 H 10.993690 12.213714 13.901015 11.567003 9.466484 43 H 9.610216 11.098943 13.062590 11.485907 9.182581 44 H 5.522610 6.719335 8.685093 7.983267 5.777330 45 H 4.826426 5.502912 7.206477 6.318612 4.272364 46 H 5.800071 6.802258 8.358612 6.287295 3.970772 47 H 5.429687 6.936714 8.818386 7.499634 5.132940 48 H 6.718211 8.072454 9.857072 7.990521 5.625099 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657503 6.246349 4.715466 0.000000 45 H 4.478288 7.181646 6.118511 1.767101 0.000000 46 H 3.371591 6.436956 6.187937 4.651610 4.331816 47 H 4.720295 6.816465 6.074752 4.766778 4.906352 48 H 3.315857 5.104037 4.705320 4.427656 4.776919 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389122 0.0704132 0.0657428 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6406305981 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6007787554 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= 0.000015 -0.000016 0.000017 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1665. Iteration 1 A*A^-1 deviation from orthogonality is 3.40D-15 for 3554 3306. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1665. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 2746 2630. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000125 0.000005662 0.000002217 2 9 0.000002879 0.000004296 0.000002002 3 9 -0.000002722 -0.000002389 -0.000001254 4 8 -0.000001073 -0.000001359 -0.000000605 5 7 0.000004544 -0.000001463 0.000000102 6 7 0.000004578 -0.000003702 -0.000000933 7 7 0.000007584 -0.000003279 -0.000000660 8 7 -0.000001437 0.000001235 0.000000293 9 7 -0.000003632 -0.000007460 -0.000003294 10 6 0.000006112 -0.000004386 -0.000000763 11 6 0.000006429 -0.000000799 0.000000685 12 6 0.000003125 0.000000573 0.000000583 13 6 0.000000226 0.000000935 0.000000354 14 6 -0.000001075 0.000003115 0.000001062 15 6 -0.000004008 0.000003370 0.000000799 16 6 -0.000000929 0.000003146 0.000001111 17 6 -0.000000215 0.000004022 0.000001546 18 6 -0.000001155 0.000001681 0.000000505 19 6 -0.000003203 -0.000005834 -0.000002695 20 6 -0.000001636 -0.000000228 -0.000000325 21 6 -0.000000840 -0.000000053 -0.000000100 22 6 -0.000001359 -0.000001879 -0.000000900 23 6 -0.000002714 -0.000003966 -0.000001816 24 6 -0.000003464 -0.000004202 -0.000002060 25 6 -0.000002892 -0.000002374 -0.000001253 26 6 0.000000120 0.000000845 0.000000347 27 6 -0.000001271 -0.000000837 -0.000000472 28 6 -0.000001400 -0.000000663 -0.000000526 29 6 -0.000000032 0.000001014 0.000000426 30 6 0.000001383 0.000002705 0.000001245 31 6 0.000001500 0.000002540 0.000001124 32 1 0.000006517 -0.000006674 -0.000001764 33 1 0.000006788 0.000000893 0.000001164 34 1 -0.000001328 -0.000001167 -0.000000651 35 1 -0.000000101 0.000004724 0.000001814 36 1 0.000000125 0.000004803 0.000001868 37 1 0.000000141 0.000001576 0.000000617 38 1 -0.000000788 -0.000001701 -0.000000778 39 1 -0.000004419 -0.000005832 -0.000002787 40 1 -0.000003509 -0.000002522 -0.000001405 41 1 -0.000002262 -0.000002250 -0.000001125 42 1 -0.000000171 0.000001054 0.000000408 43 1 0.000002404 0.000004155 0.000001887 44 1 0.000004124 0.000002328 0.000001433 45 1 0.000003139 0.000000072 0.000000372 46 1 -0.000005037 0.000001767 0.000000053 47 1 -0.000004969 0.000005025 0.000001324 48 1 -0.000004201 0.000003481 0.000000823 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007584 RMS 0.000002783 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 0.000000043 Search for a local minimum. Step number 142 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 142 DE= -3.64D-11 DEPred=-2.11D-11 R= 1.72D+00 Trust test= 1.72D+00 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 ITU= 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-5.17639038D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18302828D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004125 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 0.00000 0.00000 -0.00000 -0.00000 3.27146 R2 3.23498 0.00000 0.00000 0.00000 0.00000 3.23498 R3 2.56207 0.00000 0.00000 0.00000 0.00000 2.56207 R4 2.53989 -0.00000 0.00000 -0.00000 -0.00000 2.53989 R5 2.65512 0.00000 0.00000 -0.00000 -0.00000 2.65512 R6 1.83791 -0.00000 0.00000 0.00000 0.00000 1.83792 R7 2.54863 0.00000 0.00000 0.00000 0.00000 2.54863 R8 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R9 2.72579 -0.00000 0.00000 -0.00000 -0.00000 2.72579 R10 2.49241 0.00000 0.00000 -0.00000 -0.00000 2.49241 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49187 0.00000 0.00000 -0.00000 -0.00000 2.49187 R13 2.45953 -0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19096 0.00000 0.00000 -0.00000 -0.00000 2.19096 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92501 0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05480 -0.00000 0.00000 -0.00000 -0.00000 2.05480 R21 2.94839 0.00000 0.00000 0.00000 0.00000 2.94839 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05907 -0.00000 0.00000 -0.00000 -0.00000 2.05907 R26 2.05670 -0.00000 0.00000 -0.00000 -0.00000 2.05670 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58397 -0.00000 0.00000 -0.00000 -0.00000 2.58397 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69667 -0.00000 0.00000 -0.00000 -0.00000 2.69667 R33 2.64352 0.00000 0.00000 -0.00000 -0.00000 2.64352 R34 2.64236 -0.00000 0.00000 0.00000 0.00000 2.64236 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64087 0.00000 0.00000 0.00000 0.00000 2.64087 R40 2.61221 -0.00000 0.00000 -0.00000 -0.00000 2.61221 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62874 0.00000 0.00000 0.00000 0.00000 2.62874 R44 2.62672 -0.00000 0.00000 0.00000 0.00000 2.62672 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85433 -0.00000 0.00000 0.00000 0.00000 1.85433 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12737 0.00000 0.00000 -0.00000 -0.00000 2.12737 A5 2.23743 0.00000 0.00000 0.00000 0.00000 2.23743 A6 1.78478 0.00000 0.00000 0.00000 0.00000 1.78478 A7 1.78531 -0.00000 0.00000 -0.00000 -0.00000 1.78531 A8 1.95806 0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01154 0.00000 0.00000 0.00000 0.00000 2.01154 A10 2.12122 -0.00000 0.00000 -0.00000 -0.00000 2.12122 A11 2.15040 -0.00000 0.00000 0.00000 0.00000 2.15040 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13895 -0.00000 0.00000 -0.00000 -0.00000 2.13894 A14 2.21680 -0.00000 0.00000 0.00000 0.00000 2.21680 A15 1.97138 0.00000 0.00000 0.00000 0.00000 1.97138 A16 1.87805 -0.00000 0.00000 0.00000 0.00000 1.87805 A17 1.88557 -0.00000 0.00000 -0.00000 -0.00000 1.88557 A18 1.93271 -0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89845 0.00000 0.00000 0.00000 0.00000 1.89846 A21 1.91363 0.00000 0.00000 -0.00000 -0.00000 1.91363 A22 1.92781 0.00000 0.00000 0.00000 0.00000 1.92782 A23 1.86737 -0.00000 0.00000 -0.00000 -0.00000 1.86737 A24 1.90082 -0.00000 0.00000 -0.00000 -0.00000 1.90082 A25 1.93953 0.00000 0.00000 0.00000 0.00000 1.93953 A26 1.91474 0.00000 0.00000 -0.00000 -0.00000 1.91474 A27 1.94185 0.00000 0.00000 0.00000 0.00000 1.94185 A28 1.91654 -0.00000 0.00000 -0.00000 -0.00000 1.91654 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87955 A30 1.91611 -0.00000 0.00000 0.00000 0.00000 1.91611 A31 1.91165 -0.00000 0.00000 0.00000 0.00000 1.91165 A32 1.89729 0.00000 0.00000 0.00000 0.00000 1.89729 A33 1.91840 0.00000 0.00000 0.00000 0.00000 1.91840 A34 1.92619 -0.00000 0.00000 -0.00000 -0.00000 1.92619 A35 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A36 1.89860 0.00000 0.00000 -0.00000 -0.00000 1.89860 A37 1.89715 -0.00000 0.00000 -0.00000 -0.00000 1.89715 A38 1.89412 0.00000 0.00000 0.00000 0.00000 1.89412 A39 1.98586 -0.00000 0.00000 0.00000 0.00000 1.98586 A40 2.15091 0.00000 0.00000 0.00000 0.00000 2.15092 A41 2.14637 -0.00000 0.00000 -0.00000 -0.00000 2.14637 A42 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A43 2.10526 0.00000 0.00000 0.00000 0.00000 2.10526 A44 2.24839 -0.00000 0.00000 -0.00000 -0.00000 2.24838 A45 1.98930 0.00000 0.00000 0.00000 0.00000 1.98931 A46 2.08563 -0.00000 0.00000 -0.00000 -0.00000 2.08563 A47 2.20822 0.00000 0.00000 0.00000 0.00000 2.20822 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.09200 -0.00000 0.00000 -0.00000 -0.00000 2.09200 A50 2.07558 0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 -0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09869 -0.00000 0.00000 -0.00000 -0.00000 2.09869 A53 2.07607 0.00000 0.00000 0.00000 0.00000 2.07607 A54 2.08995 -0.00000 0.00000 -0.00000 -0.00000 2.08995 A55 2.09985 -0.00000 0.00000 0.00000 0.00000 2.09985 A56 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09498 -0.00000 0.00000 -0.00000 -0.00000 2.09498 A59 2.09444 0.00000 0.00000 0.00000 0.00000 2.09444 A60 2.08976 0.00000 0.00000 -0.00000 -0.00000 2.08976 A61 2.09333 -0.00000 0.00000 -0.00000 -0.00000 2.09333 A62 2.10009 0.00000 0.00000 0.00000 0.00000 2.10009 A63 2.10828 -0.00000 0.00000 -0.00000 -0.00000 2.10828 A64 2.08217 0.00000 0.00000 -0.00000 -0.00000 2.08217 A65 2.09272 0.00000 0.00000 0.00000 0.00000 2.09272 A66 2.10367 0.00000 0.00000 -0.00000 -0.00000 2.10367 A67 2.13468 -0.00000 0.00000 0.00000 0.00000 2.13468 A68 2.04482 -0.00000 0.00000 -0.00000 -0.00000 2.04482 A69 2.08939 -0.00000 0.00000 0.00000 0.00000 2.08939 A70 2.09042 -0.00000 0.00000 -0.00000 -0.00000 2.09042 A71 2.10338 0.00000 0.00000 0.00000 0.00000 2.10338 A72 2.06839 0.00000 0.00000 0.00000 0.00000 2.06839 A73 2.07459 -0.00000 0.00000 -0.00000 -0.00000 2.07459 A74 2.14020 0.00000 0.00000 0.00000 0.00000 2.14020 A75 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 A76 2.09992 -0.00000 0.00000 -0.00000 -0.00000 2.09992 A77 2.12063 0.00000 0.00000 0.00000 0.00000 2.12063 A78 2.07782 0.00000 0.00000 0.00000 0.00000 2.07782 A79 2.12174 -0.00000 0.00000 0.00000 0.00000 2.12174 A80 2.08362 -0.00000 0.00000 -0.00000 -0.00000 2.08362 A81 2.07383 -0.00000 0.00000 0.00000 0.00000 2.07383 A82 2.05767 -0.00000 0.00000 -0.00000 -0.00000 2.05767 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 A85 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D1 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D2 3.13292 0.00000 0.00000 0.00001 0.00001 3.13292 D3 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D4 -3.12095 0.00000 0.00000 0.00000 0.00000 -3.12094 D5 1.24344 -0.00000 0.00000 0.00001 0.00001 1.24346 D6 -0.85140 0.00000 0.00000 0.00002 0.00002 -0.85138 D7 -2.93464 0.00000 0.00000 0.00002 0.00002 -2.93462 D8 0.00645 0.00000 0.00000 0.00000 0.00000 0.00645 D9 3.07608 0.00000 0.00000 0.00000 0.00000 3.07608 D10 -0.00818 0.00000 0.00000 0.00000 0.00000 -0.00818 D11 -3.13728 -0.00000 0.00000 -0.00000 -0.00000 -3.13728 D12 -3.07202 0.00000 0.00000 0.00000 0.00000 -3.07202 D13 0.08207 -0.00000 0.00000 -0.00000 -0.00000 0.08207 D14 -1.34768 -0.00000 0.00000 -0.00003 -0.00003 -1.34771 D15 2.79692 -0.00000 0.00000 -0.00003 -0.00003 2.79689 D16 0.74993 -0.00000 0.00000 -0.00003 -0.00003 0.74989 D17 1.70771 -0.00000 0.00000 -0.00003 -0.00003 1.70768 D18 -0.43088 -0.00000 0.00000 -0.00003 -0.00003 -0.43091 D19 -2.47787 -0.00000 0.00000 -0.00003 -0.00003 -2.47790 D20 -0.00287 -0.00000 0.00000 -0.00000 -0.00000 -0.00287 D21 3.13049 0.00000 0.00000 0.00000 0.00000 3.13049 D22 -0.00180 0.00000 0.00000 0.00001 0.00001 -0.00180 D23 -3.13501 0.00000 0.00000 0.00000 0.00000 -3.13501 D24 0.00589 -0.00000 0.00000 -0.00001 -0.00001 0.00588 D25 3.13429 -0.00000 0.00000 -0.00000 -0.00000 3.13429 D26 -0.00628 -0.00000 0.00000 0.00000 0.00000 -0.00628 D27 -3.13868 -0.00000 0.00000 -0.00001 -0.00001 -3.13869 D28 0.01062 -0.00000 0.00000 -0.00000 -0.00000 0.01062 D29 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-0.00000 3.13376 D102 -0.00917 -0.00000 0.00000 -0.00000 -0.00000 -0.00917 D103 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D104 3.13875 -0.00000 0.00000 0.00000 0.00000 3.13876 D105 0.02865 0.00000 0.00000 0.00000 0.00000 0.02865 D106 -3.13394 -0.00000 0.00000 0.00000 0.00000 -3.13394 D107 -3.11940 0.00000 0.00000 0.00000 0.00000 -3.11940 D108 0.00120 -0.00000 0.00000 -0.00000 -0.00000 0.00120 D109 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D110 -0.00129 -0.00000 0.00000 0.00000 0.00000 -0.00129 D111 0.00109 0.00000 0.00000 -0.00000 -0.00000 0.00109 D112 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D113 -3.13827 0.00000 0.00000 -0.00000 -0.00000 -3.13827 D114 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D115 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D116 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D117 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D118 3.13423 0.00000 0.00000 0.00000 0.00000 3.13423 D119 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D120 -0.00298 0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12265 -0.00000 0.00000 -0.00000 -0.00000 3.12265 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000214 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-2.433833D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902557 8.103171 6.706901 2 9 0 -1.698144 11.030764 3.033306 3 9 0 2.321062 9.169919 -0.074329 4 8 0 1.177347 8.315355 4.492195 5 7 0 1.079660 11.286627 4.980822 6 7 0 2.365377 11.070332 5.325898 7 7 0 2.158755 13.024923 4.211947 8 7 0 -0.480471 7.326286 6.511769 9 7 0 3.576951 4.014931 12.028658 10 6 0 2.968332 12.140040 4.844501 11 6 0 0.977426 12.448239 4.315435 12 6 0 0.046901 10.313789 5.240812 13 6 0 0.063490 9.133613 4.239444 14 6 0 -1.258089 8.319202 4.395839 15 6 0 -1.262392 7.089514 3.487068 16 6 0 -1.427845 7.895337 5.824284 17 6 0 -2.170506 7.374882 8.072268 18 6 0 -0.877181 7.027861 7.795473 19 6 0 2.820676 4.525108 11.313120 20 6 0 0.069115 6.385340 8.712503 21 6 0 -0.209278 6.270935 10.078632 22 6 0 0.686438 5.660011 10.934119 23 6 0 1.889785 5.153193 10.432591 24 6 0 2.181270 5.264678 9.070392 25 6 0 1.275632 5.875345 8.223212 26 6 0 0.192689 9.629690 2.811837 27 6 0 1.221298 9.171735 1.994940 28 6 0 1.317615 9.628084 0.693560 29 6 0 0.423887 10.533464 0.153336 30 6 0 -0.604501 11.000347 0.960153 31 6 0 -0.698088 10.542380 2.259008 32 1 0 4.028996 12.289416 4.960898 33 1 0 0.037746 12.824078 3.946382 34 1 0 0.992102 7.854254 5.328249 35 1 0 -2.085126 8.974984 4.125260 36 1 0 -2.727338 7.232244 8.981993 37 1 0 -1.127407 6.672886 10.482565 38 1 0 0.464630 5.578239 11.988083 39 1 0 3.110514 4.872005 8.683983 40 1 0 1.494768 5.956433 7.169149 41 1 0 1.937718 8.464936 2.381636 42 1 0 0.534351 10.864921 -0.868194 43 1 0 -1.329104 11.713519 0.596332 44 1 0 -0.907570 10.831509 5.209353 45 1 0 0.199078 9.921002 6.243255 46 1 0 -0.411920 6.452176 3.721643 47 1 0 -2.177880 6.517979 3.627585 48 1 0 -1.197569 7.387336 2.442093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849403 0.000000 3 F 8.626078 5.410560 0.000000 4 O 4.647102 4.215477 4.784506 0.000000 5 N 5.382546 3.402129 5.619259 3.012765 0.000000 6 N 6.201802 4.665806 5.725031 3.113900 1.348677 7 N 7.487678 4.499060 5.767111 4.818893 2.185701 8 N 2.551103 5.225475 7.390822 2.793796 4.523506 9 N 9.328388 12.568409 13.214895 9.002779 10.430054 10 C 7.364251 5.127077 5.782340 4.237920 2.077012 11 C 6.297063 3.288125 5.641166 4.141490 1.342585 12 C 3.966807 2.903845 5.893298 2.414968 1.442428 13 C 3.993444 2.856099 4.868940 1.405029 2.493534 14 C 2.844636 3.066384 5.789338 2.437344 3.822680 15 C 3.752994 3.991144 5.463769 2.909518 5.033117 16 C 1.731179 4.206367 7.104400 2.955994 4.301146 17 C 1.711879 6.243376 9.474354 4.990945 5.951670 18 C 2.538391 6.274986 8.760761 4.097605 5.467045 19 C 8.171608 11.458561 12.308447 7.974429 9.425883 20 C 3.975452 7.546949 9.488601 4.771178 6.242536 21 C 4.688220 8.631878 10.857686 6.108246 7.266788 22 C 6.059644 9.846526 11.669506 6.985001 8.200926 23 C 6.749051 10.107844 11.256796 6.767211 8.246036 24 C 6.283982 9.205651 9.944665 5.592351 7.362201 25 C 4.971888 7.896633 8.988678 4.459126 6.311377 26 C 5.204069 2.363748 3.615427 2.349602 2.869957 27 C 6.352211 3.613493 2.343365 2.640378 3.661737 28 C 7.503032 4.066538 1.344051 4.021513 4.603043 29 C 7.740851 3.611724 2.347415 4.930862 4.929697 30 C 6.833726 2.344130 3.602712 4.781159 4.368540 31 C 5.531111 1.355791 4.055043 3.669335 3.335050 32 H 8.283695 6.172516 6.164560 4.913730 3.115215 33 H 6.209091 2.657630 5.893430 4.682433 2.125889 34 H 4.138962 4.753357 5.717076 0.972583 3.451023 35 H 2.844842 2.359735 6.090077 3.348653 4.011427 36 H 2.442388 7.132662 10.547885 6.047973 6.851323 37 H 4.410500 8.649179 11.383106 6.625264 7.511786 38 H 6.753081 10.704935 12.721960 8.011748 9.059010 39 H 7.106779 9.642803 9.787917 5.758896 7.680179 40 H 4.915143 7.283455 7.967259 3.582088 5.776855 41 H 6.501312 4.497515 2.583741 2.248332 3.931154 42 H 8.764798 4.498138 2.587583 5.970553 5.889498 43 H 7.269761 2.557575 4.499266 5.745220 5.020770 44 H 3.696817 2.323766 6.411102 3.345478 2.051449 45 H 3.624861 3.890347 6.706624 2.569304 2.057692 46 H 4.223839 4.805378 5.409688 2.567286 5.213661 47 H 3.538386 4.576958 6.401362 3.903288 5.931511 48 H 4.648439 3.724873 4.678755 3.271752 5.180288 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850054 6.687986 0.000000 9 N 9.806813 12.012169 7.606827 0.000000 10 C 1.318929 1.355934 6.151931 10.862777 0.000000 11 C 2.201379 1.318640 5.760534 11.720581 2.082931 12 C 2.440272 3.587302 3.289168 9.910183 3.467998 13 C 3.198429 4.419637 2.953944 9.960782 4.224074 14 C 4.643622 5.818286 2.463276 10.008211 5.715132 15 C 5.691126 6.889034 3.133094 10.287423 6.726772 16 C 4.971671 6.463435 1.301527 8.865653 6.189011 17 C 6.463214 8.097379 2.300812 7.744388 7.715755 18 C 5.740606 7.617304 1.376347 6.843748 7.044897 19 C 8.882234 11.095569 6.465071 1.159408 9.992598 20 C 6.220214 8.288888 2.455739 5.377791 7.515549 21 C 7.228523 9.254293 3.729588 4.819511 8.481729 22 C 7.971359 10.079546 4.867785 3.501338 9.180483 23 C 7.830520 10.036578 5.070828 2.586425 9.011440 24 C 6.910915 9.155676 4.228670 3.501589 8.108528 25 C 6.047303 8.245400 2.849240 4.820646 7.316238 26 C 3.621674 4.165734 4.410023 11.310550 4.258847 27 C 4.001108 4.543238 5.167537 11.524635 4.470230 28 C 4.963511 4.962367 6.510219 12.848990 5.124949 29 C 5.550947 5.068478 7.178685 13.908859 5.573358 30 C 5.280607 4.723205 6.658419 13.740174 5.399278 31 C 4.366848 4.258937 5.336346 12.503184 4.762344 32 H 2.094521 2.144691 6.882816 10.891496 1.077437 33 H 3.224369 2.146985 6.088963 12.467968 3.140519 34 H 3.497006 5.416921 1.961616 8.143545 4.744203 35 H 5.063496 5.866860 3.314897 10.914437 6.006024 36 H 7.350762 8.954461 3.340548 7.705668 8.581722 37 H 7.624190 9.511460 4.075865 5.620152 8.857348 38 H 8.840850 10.899149 5.825710 3.483119 10.017810 39 H 7.088810 9.347461 4.861809 3.484106 8.221081 40 H 5.505224 7.690869 2.492031 5.632028 6.768484 41 H 3.954701 4.918576 4.919569 10.749635 4.542495 42 H 6.462324 5.754315 8.247160 14.916721 6.339170 43 H 6.035865 5.192072 7.413527 14.629959 6.057789 44 H 3.283718 3.899774 3.763680 10.633888 4.107066 45 H 2.618274 4.195340 2.695632 8.930990 3.814369 46 H 5.622667 7.074587 2.924648 9.531933 6.711089 47 H 6.652020 7.841442 3.442829 10.486246 7.718287 48 H 5.880083 6.795564 4.132822 11.228151 6.761249 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439157 1.547846 0.000000 14 C 4.696056 2.528904 1.560222 0.000000 15 C 5.866763 3.896899 2.549975 1.529057 0.000000 16 C 5.365713 2.892098 2.503823 1.499645 2.477762 17 C 7.054235 4.644483 4.772255 3.903893 4.682966 18 C 6.703039 4.263514 4.238443 3.656524 4.326031 19 C 10.730386 8.836039 8.881289 8.881455 9.192101 20 C 7.544401 5.242695 5.249886 4.912726 5.438193 21 C 8.531225 6.309898 6.508875 6.131031 6.725165 22 C 9.485342 7.381085 7.567870 7.321311 7.829431 23 C 9.563979 7.548679 7.585129 7.508336 7.869299 24 C 8.698414 6.686908 6.541538 6.558259 6.808991 25 C 7.652620 5.486737 5.287345 5.200093 5.508796 26 C 3.289504 2.527679 1.516853 2.516186 3.004278 27 C 4.022393 3.635818 2.525820 3.555064 3.568025 28 C 4.602932 4.770996 3.793498 4.696200 4.572140 29 C 4.614741 5.106152 4.334252 5.072556 5.081151 30 C 3.982060 4.384031 3.832056 4.406773 4.702417 31 C 3.266272 3.081950 2.546910 3.134034 3.707945 32 H 3.123128 4.454047 5.119065 6.635899 7.563726 33 H 1.077244 2.824390 3.702171 4.709045 5.898012 34 H 4.704329 2.636354 1.919526 2.479702 3.009571 35 H 4.634532 2.753615 2.157487 1.089612 2.153875 36 H 7.918879 5.584690 5.822001 4.936900 5.688642 37 H 8.707383 6.489311 6.815422 6.306795 7.009193 38 H 10.311614 8.253823 8.534811 8.253654 8.805329 39 H 9.001866 7.131211 6.870196 7.025385 7.144759 40 H 7.110195 4.980096 4.552604 4.566415 4.737460 41 H 4.530832 3.894654 2.722372 3.780401 3.654377 42 H 5.438126 6.153154 5.413603 6.115846 6.037408 43 H 4.437524 5.042204 4.676269 5.095359 5.453643 44 H 2.639341 1.086296 2.183238 2.663898 4.134572 45 H 3.272499 1.087351 2.157226 2.846409 4.213049 46 H 6.183498 4.174979 2.772046 2.157853 1.088361 47 H 6.752561 4.686185 3.498521 2.163477 1.088354 48 H 5.818312 4.236232 2.805392 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715938 6.598199 5.684343 0.000000 20 C 3.586473 2.530809 1.466033 4.218383 0.000000 21 C 4.714135 3.015064 2.496367 3.708435 1.398893 22 C 5.964670 4.392391 3.763910 2.446757 2.417182 23 C 6.305753 5.195478 4.257332 1.427017 2.791367 24 C 5.521169 4.938336 3.753446 2.446555 2.417678 25 C 4.140533 3.761284 2.479084 3.709155 1.398279 26 C 3.835224 6.192009 5.722828 10.258405 6.734904 27 C 4.828149 7.187971 6.530389 10.534592 7.363231 28 C 6.071598 8.466950 7.874990 11.877484 8.739428 29 C 6.522904 8.911622 8.507895 12.899059 9.517990 30 C 5.829130 8.135020 7.910537 12.682448 9.047153 31 C 4.500064 6.781966 6.560211 11.426557 7.714738 32 H 7.059071 8.501006 7.732357 10.104219 8.038241 33 H 5.474208 7.182830 7.017743 11.440560 8.010882 34 H 2.470604 4.214442 3.203800 7.088411 3.802997 35 H 2.117625 4.259870 4.326764 9.774130 5.691204 36 H 3.478433 1.076107 2.207416 6.598727 2.934284 37 H 4.825374 2.718526 2.721963 4.570572 2.155799 38 H 6.851483 5.050294 4.634634 2.667511 3.396655 39 H 6.157526 5.876033 4.619402 2.667716 3.397220 40 H 3.756286 4.032599 2.677010 4.580308 2.144386 41 H 4.848019 7.102747 6.268849 9.801697 6.920713 42 H 7.580100 9.971384 9.579905 13.921384 10.586446 43 H 6.474546 8.684547 8.601584 13.555201 9.809013 44 H 3.044656 4.662570 4.599639 9.535538 5.744074 45 H 2.631678 3.929751 3.455137 7.854424 4.314508 46 H 2.745163 4.782462 4.140527 8.473121 5.014433 47 H 2.699102 4.526537 4.395803 9.382139 5.560842 48 H 3.427872 5.713635 5.374993 10.150555 6.475069 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782773 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015555 9.053927 8.999725 7.885258 6.674642 27 C 8.706737 9.619106 9.369606 8.139328 7.047021 28 C 10.083722 11.000593 10.733162 9.484542 8.413114 29 C 10.820423 11.834051 11.694411 10.505351 9.356626 30 C 10.279602 11.387086 11.407794 10.316705 9.085845 31 C 8.923604 10.050473 10.126593 9.085142 7.826144 32 H 8.965282 9.528960 9.243448 8.345596 7.704805 33 H 8.978262 10.028615 10.214863 9.380549 8.252789 34 H 5.149403 6.027762 5.844303 4.703579 3.518136 35 H 6.802450 8.064191 8.377854 7.511514 6.139680 36 H 2.909872 4.235160 5.267306 5.289004 4.294262 37 H 1.080596 2.125994 3.378671 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399719 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136478 1.079651 41 H 8.286554 9.087259 8.705620 7.418924 6.424045 42 H 11.894987 12.899954 12.734551 11.526082 10.397069 43 H 10.990439 12.148136 12.253617 11.212492 9.951795 44 H 6.707930 7.877703 8.206747 7.445681 6.197845 45 H 5.310354 6.355924 6.568183 5.796821 4.631041 46 H 6.362800 7.338509 7.212630 6.061675 4.841971 47 H 6.749254 7.894673 8.044666 7.084991 5.784419 48 H 7.780733 8.868350 8.852752 7.736704 6.467161 26 27 28 29 30 26 C 0.000000 27 C 1.391072 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390003 2.373276 2.711019 2.385951 1.380404 32 H 5.139052 5.138094 5.713532 6.260418 6.255954 33 H 3.393422 4.306800 4.736380 4.447833 3.557533 34 H 3.181755 3.591551 4.973206 5.854977 5.614918 35 H 2.709641 3.938199 4.876654 4.949766 4.038842 36 H 7.234993 8.256649 9.528894 9.938484 9.113449 37 H 8.326188 9.154257 10.513608 11.135688 10.472663 38 H 10.034524 10.646532 12.028927 12.830321 12.335215 39 H 8.101319 8.173133 9.470039 10.584990 10.536388 40 H 5.845886 6.097982 7.446184 8.444976 8.270407 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898796 4.197544 5.176105 5.236880 4.263339 45 H 3.443767 4.433341 5.668867 6.124767 5.451779 46 H 3.360044 3.611774 4.716671 5.485281 5.324357 47 H 3.995971 4.611113 5.522658 5.913013 5.448150 48 H 2.664147 3.038905 3.795323 4.214932 3.949901 31 32 33 34 35 31 C 0.000000 32 H 5.718187 0.000000 33 H 2.931693 4.152732 0.000000 34 H 4.416221 5.387795 5.245903 0.000000 35 H 2.804194 7.004729 4.399329 3.488918 0.000000 36 H 7.763594 9.348382 8.016961 5.250807 5.199753 37 H 9.098582 9.413963 9.050769 5.696922 6.828778 38 H 10.984057 10.350165 10.832975 7.057751 8.936616 39 H 9.377575 8.350027 9.753062 4.964114 8.038101 40 H 7.067462 7.169753 7.724874 2.691339 5.585029 41 H 3.358316 5.064848 5.006041 3.154307 4.414028 42 H 3.376734 6.944065 5.221595 6.904315 5.947109 43 H 2.129375 6.934719 3.784766 6.532455 4.530395 44 H 2.971870 5.153340 2.541466 3.533686 2.451240 45 H 4.131010 4.682104 3.705335 2.395322 3.255524 46 H 4.353271 7.438472 6.391701 2.553093 3.054028 47 H 4.500955 8.579774 6.691600 3.837534 2.508617 48 H 3.199579 7.595508 5.774690 3.652748 2.478192 36 37 38 39 40 36 H 0.000000 37 H 2.263708 0.000000 38 H 4.686253 2.449371 0.000000 39 H 6.303972 4.943486 4.291451 0.000000 40 H 4.768677 4.285771 4.942301 2.466038 0.000000 41 H 8.176001 8.844856 10.138384 7.348753 5.423013 42 H 10.993687 12.213694 13.900997 11.567011 9.466495 43 H 9.610213 11.098930 13.062585 11.485931 9.182604 44 H 5.522597 6.719318 8.685099 7.983341 5.777403 45 H 4.826387 5.502868 7.206465 6.318701 4.272458 46 H 5.800081 6.802256 8.358596 6.287233 3.970707 47 H 5.429711 6.936731 8.818383 7.499567 5.132870 48 H 6.718224 8.072456 9.857061 7.990473 5.625053 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517424 0.000000 44 H 4.657501 6.246345 4.715463 0.000000 45 H 4.478292 7.181651 6.118513 1.767102 0.000000 46 H 3.371591 6.436953 6.187934 4.651613 4.331812 47 H 4.720294 6.816461 6.074747 4.766782 4.906345 48 H 3.315856 5.104033 4.705316 4.427657 4.776915 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389120 0.0704131 0.0657429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6404098576 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6005580199 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= -0.000015 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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1114. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 3554 3306. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1114. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2749 391. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000095 0.000005636 0.000002162 2 9 0.000002885 0.000004251 0.000001999 3 9 -0.000002727 -0.000002391 -0.000001249 4 8 -0.000001055 -0.000001289 -0.000000684 5 7 0.000004920 -0.000001056 0.000000103 6 7 0.000004557 -0.000003638 -0.000000716 7 7 0.000007140 -0.000002777 0.000000235 8 7 -0.000001460 0.000001287 0.000000305 9 7 -0.000003625 -0.000007393 -0.000003315 10 6 0.000006295 -0.000005072 -0.000001442 11 6 0.000006353 -0.000001075 0.000000109 12 6 0.000003139 0.000000588 0.000000640 13 6 0.000000274 0.000000592 0.000000309 14 6 -0.000001174 0.000003209 0.000001092 15 6 -0.000004034 0.000003374 0.000000803 16 6 -0.000000854 0.000003155 0.000001098 17 6 -0.000000327 0.000003991 0.000001474 18 6 -0.000001036 0.000001707 0.000000514 19 6 -0.000003218 -0.000005914 -0.000002630 20 6 -0.000001610 -0.000000274 -0.000000266 21 6 -0.000000911 -0.000000037 -0.000000140 22 6 -0.000001405 -0.000001892 -0.000000889 23 6 -0.000002609 -0.000003989 -0.000001901 24 6 -0.000003388 -0.000004200 -0.000001998 25 6 -0.000002912 -0.000002324 -0.000001275 26 6 0.000000211 0.000000858 0.000000358 27 6 -0.000001237 -0.000000850 -0.000000496 28 6 -0.000001261 -0.000000796 -0.000000368 29 6 -0.000000088 0.000001052 0.000000360 30 6 0.000001344 0.000002776 0.000001191 31 6 0.000001372 0.000002708 0.000001245 32 1 0.000006583 -0.000006644 -0.000001743 33 1 0.000006835 0.000000883 0.000001193 34 1 -0.000001319 -0.000001183 -0.000000577 35 1 -0.000000125 0.000004749 0.000001802 36 1 0.000000108 0.000004832 0.000001869 37 1 0.000000160 0.000001514 0.000000608 38 1 -0.000000802 -0.000001725 -0.000000735 39 1 -0.000004423 -0.000005796 -0.000002778 40 1 -0.000003493 -0.000002501 -0.000001391 41 1 -0.000002299 -0.000002237 -0.000001163 42 1 -0.000000174 0.000001072 0.000000366 43 1 0.000002430 0.000004140 0.000001901 44 1 0.000003982 0.000002341 0.000001360 45 1 0.000003083 0.000000068 0.000000452 46 1 -0.000005008 0.000001754 0.000000066 47 1 -0.000004969 0.000005015 0.000001315 48 1 -0.000004223 0.000003500 0.000000825 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007393 RMS 0.000002782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000304 RMS 0.000000050 Search for a local minimum. Step number 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= -1.14D-11 DEPred=-2.43D-11 R= 4.67D-01 Trust test= 4.67D-01 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 ITU= 0 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-7.08986894D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18302828D-03 Quartic linear search produced a step of -0.34157. Iteration 1 RMS(Cart)= 0.00001376 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 -0.00000 0.00000 -0.00000 0.00000 3.27146 R2 3.23498 -0.00000 -0.00000 -0.00000 -0.00000 3.23498 R3 2.56207 -0.00000 -0.00000 -0.00000 -0.00000 2.56207 R4 2.53989 -0.00000 0.00000 -0.00000 0.00000 2.53989 R5 2.65512 -0.00000 0.00000 0.00000 0.00000 2.65512 R6 1.83792 0.00000 -0.00000 0.00000 -0.00000 1.83791 R7 2.54863 -0.00000 -0.00000 0.00000 -0.00000 2.54863 R8 2.53712 -0.00000 -0.00000 -0.00000 -0.00000 2.53712 R9 2.72579 0.00000 0.00000 0.00000 0.00000 2.72579 R10 2.49241 -0.00000 0.00000 -0.00000 -0.00000 2.49241 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49187 -0.00000 0.00000 -0.00000 0.00000 2.49187 R13 2.45953 0.00000 -0.00000 0.00000 -0.00000 2.45953 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19096 -0.00000 0.00000 0.00000 0.00000 2.19096 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03570 -0.00000 -0.00000 -0.00000 -0.00000 2.03570 R18 2.92501 -0.00000 0.00000 -0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05480 0.00000 0.00000 0.00000 0.00000 2.05480 R21 2.94839 -0.00000 -0.00000 -0.00000 -0.00000 2.94839 R22 2.86644 -0.00000 -0.00000 0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 -0.00000 0.00000 -0.00000 0.00000 2.83392 R25 2.05907 0.00000 0.00000 0.00000 0.00000 2.05907 R26 2.05670 0.00000 0.00000 0.00000 0.00000 2.05670 R27 2.05669 0.00000 0.00000 -0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58397 0.00000 0.00000 0.00000 0.00000 2.58397 R30 2.03355 0.00000 -0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69667 0.00000 0.00000 -0.00000 -0.00000 2.69667 R33 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R34 2.64236 0.00000 -0.00000 0.00000 0.00000 2.64236 R35 2.60987 0.00000 -0.00000 0.00000 -0.00000 2.60987 R36 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R37 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64087 -0.00000 -0.00000 -0.00000 -0.00000 2.64087 R40 2.61221 0.00000 0.00000 0.00000 0.00000 2.61221 R41 2.04143 -0.00000 -0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 -0.00000 -0.00000 -0.00000 2.04024 R43 2.62874 0.00000 -0.00000 0.00000 -0.00000 2.62874 R44 2.62672 0.00000 -0.00000 0.00000 0.00000 2.62672 R45 2.61242 -0.00000 -0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 -0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 -0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 0.00000 -0.00000 -0.00000 -0.00000 1.56208 A2 1.85433 0.00000 -0.00000 -0.00000 -0.00000 1.85433 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12737 -0.00000 0.00000 -0.00000 -0.00000 2.12737 A5 2.23743 -0.00000 -0.00000 -0.00000 -0.00000 2.23743 A6 1.78478 -0.00000 -0.00000 -0.00000 -0.00000 1.78478 A7 1.78531 0.00000 0.00000 0.00000 0.00000 1.78531 A8 1.95806 -0.00000 0.00000 -0.00000 0.00000 1.95806 A9 2.01154 -0.00000 -0.00000 -0.00000 -0.00000 2.01154 A10 2.12122 0.00000 0.00000 -0.00000 0.00000 2.12122 A11 2.15040 0.00000 -0.00000 0.00000 0.00000 2.15040 A12 1.92736 -0.00000 -0.00000 -0.00000 -0.00000 1.92736 A13 2.13894 0.00000 0.00000 -0.00000 0.00000 2.13894 A14 2.21680 0.00000 -0.00000 0.00000 -0.00000 2.21680 A15 1.97138 -0.00000 -0.00000 -0.00000 -0.00000 1.97138 A16 1.87805 0.00000 -0.00000 0.00000 -0.00000 1.87805 A17 1.88557 0.00000 0.00000 -0.00000 0.00000 1.88557 A18 1.93271 0.00000 -0.00000 0.00000 -0.00000 1.93271 A19 1.89600 -0.00000 0.00000 -0.00000 0.00000 1.89600 A20 1.89846 -0.00000 -0.00000 0.00000 -0.00000 1.89846 A21 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.517805D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902562 8.103159 6.706896 2 9 0 -1.698140 11.030771 3.033313 3 9 0 2.321052 9.169918 -0.074335 4 8 0 1.177344 8.315348 4.492189 5 7 0 1.079669 11.286620 4.980821 6 7 0 2.365387 11.070318 5.325887 7 7 0 2.158764 13.024917 4.211952 8 7 0 -0.480472 7.326288 6.511769 9 7 0 3.576955 4.014953 12.028668 10 6 0 2.968343 12.140025 4.844491 11 6 0 0.977434 12.448236 4.315441 12 6 0 0.046908 10.313785 5.240813 13 6 0 0.063490 9.133610 4.239442 14 6 0 -1.258090 8.319203 4.395838 15 6 0 -1.262399 7.089516 3.487065 16 6 0 -1.427847 7.895336 5.824283 17 6 0 -2.170511 7.374870 8.072263 18 6 0 -0.877183 7.027857 7.795471 19 6 0 2.820679 4.525124 11.313128 20 6 0 0.069113 6.385340 8.712503 21 6 0 -0.209289 6.270920 10.078630 22 6 0 0.686428 5.660000 10.934118 23 6 0 1.889787 5.153203 10.432596 24 6 0 2.181281 5.264704 9.070401 25 6 0 1.275641 5.875365 8.223218 26 6 0 0.192687 9.629690 2.811837 27 6 0 1.221293 9.171733 1.994936 28 6 0 1.317609 9.628085 0.693556 29 6 0 0.423883 10.533469 0.153337 30 6 0 -0.604502 11.000354 0.960157 31 6 0 -0.698087 10.542385 2.259012 32 1 0 4.029008 12.289397 4.960881 33 1 0 0.037753 12.824080 3.946398 34 1 0 0.992101 7.854248 5.328244 35 1 0 -2.085126 8.974988 4.125262 36 1 0 -2.727345 7.232229 8.981986 37 1 0 -1.127427 6.672854 10.482558 38 1 0 0.464612 5.578217 11.988079 39 1 0 3.110534 4.872047 8.683995 40 1 0 1.494786 5.956465 7.169158 41 1 0 1.937711 8.464930 2.381628 42 1 0 0.534346 10.864929 -0.868193 43 1 0 -1.329102 11.713531 0.596340 44 1 0 -0.907563 10.831507 5.209357 45 1 0 0.199086 9.920994 6.243255 46 1 0 -0.411929 6.452175 3.721638 47 1 0 -2.177888 6.517984 3.627583 48 1 0 -1.197577 7.387340 2.442091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849407 0.000000 3 F 8.626078 5.410560 0.000000 4 O 4.647106 4.215477 4.784506 0.000000 5 N 5.382557 3.402127 5.619258 3.012766 0.000000 6 N 6.201815 4.665802 5.725023 3.113897 1.348677 7 N 7.487689 4.499058 5.767115 4.818896 2.185701 8 N 2.551103 5.225472 7.390823 2.793796 4.523502 9 N 9.328389 12.568402 13.214902 9.002780 10.430040 10 C 7.364263 5.127073 5.782333 4.237918 2.077012 11 C 6.297073 3.288124 5.641171 4.141493 1.342585 12 C 3.966817 2.903845 5.893298 2.414969 1.442428 13 C 3.993448 2.856099 4.868940 1.405029 2.493534 14 C 2.844636 3.066385 5.789337 2.437343 3.822680 15 C 3.752988 3.991146 5.463768 2.909517 5.033117 16 C 1.731179 4.206367 7.104400 2.955995 4.301147 17 C 1.711879 6.243377 9.474355 4.990949 5.951678 18 C 2.538391 6.274985 8.760764 4.097608 5.467045 19 C 8.171609 11.458555 12.308454 7.974431 9.425871 20 C 3.975452 7.546947 9.488605 4.771180 6.242533 21 C 4.688220 8.631879 10.857693 6.108253 7.266795 22 C 6.059644 9.846525 11.669514 6.985007 8.200929 23 C 6.749051 10.107839 11.256802 6.767213 8.246026 24 C 6.283983 9.205643 9.944668 5.592347 7.362179 25 C 4.971889 7.896625 8.988679 4.459121 6.311357 26 C 5.204071 2.363748 3.615427 2.349602 2.869956 27 C 6.352212 3.613493 2.343365 2.640378 3.661736 28 C 7.503033 4.066538 1.344051 4.021512 4.603041 29 C 7.740852 3.611724 2.347415 4.930862 4.929695 30 C 6.833727 2.344130 3.602713 4.781159 4.368537 31 C 5.531113 1.355791 4.055043 3.669335 3.335048 32 H 8.283708 6.172511 6.164549 4.913728 3.115215 33 H 6.209098 2.657632 5.893442 4.682438 2.125889 34 H 4.138966 4.753357 5.717076 0.972583 3.451021 35 H 2.844841 2.359736 6.090075 3.348653 4.011428 36 H 2.442387 7.132664 10.547887 6.047977 6.851333 37 H 4.410499 8.649185 11.383116 6.625276 7.511805 38 H 6.753080 10.704937 12.721970 8.011757 9.059019 39 H 7.106781 9.642791 9.787917 5.758887 7.680147 40 H 4.915145 7.283444 7.967257 3.582074 5.776823 41 H 6.501312 4.497515 2.583741 2.248332 3.931154 42 H 8.764798 4.498138 2.587584 5.970553 5.889496 43 H 7.269763 2.557575 4.499266 5.745220 5.020767 44 H 3.696827 2.323765 6.411102 3.345478 2.051449 45 H 3.624873 3.890346 6.706624 2.569304 2.057693 46 H 4.223834 4.805379 5.409688 2.567285 5.213661 47 H 3.538376 4.576960 6.401361 3.903287 5.931511 48 H 4.648434 3.724875 4.678753 3.271751 5.180288 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850050 6.687982 0.000000 9 N 9.806801 12.012152 7.606828 0.000000 10 C 1.318929 1.355934 6.151927 10.862763 0.000000 11 C 2.201379 1.318640 5.760529 11.720565 2.082932 12 C 2.440272 3.587302 3.289163 9.910171 3.467998 13 C 3.198426 4.419638 2.953943 9.960780 4.224072 14 C 4.643621 5.818287 2.463277 10.008213 5.715130 15 C 5.691123 6.889035 3.133098 10.287433 6.726769 16 C 4.971673 6.463436 1.301527 8.865653 6.189012 17 C 6.463226 8.097386 2.300812 7.744389 7.715766 18 C 5.740609 7.617304 1.376348 6.843749 7.044900 19 C 8.882223 11.095554 6.465072 1.159408 9.992587 20 C 6.220213 8.288884 2.455740 5.377791 7.515548 21 C 7.228536 9.254300 3.729589 4.819511 8.481743 22 C 7.971367 10.079549 4.867786 3.501338 9.180492 23 C 7.830512 10.036566 5.070829 2.586425 9.011431 24 C 6.910892 9.155651 4.228670 3.501589 8.108503 25 C 6.047281 8.245379 2.849240 4.820646 7.316216 26 C 3.621669 4.165735 4.410023 11.310549 4.258842 27 C 4.001101 4.543241 5.167538 11.524639 4.470224 28 C 4.963503 4.962370 6.510220 12.848994 5.124941 29 C 5.550939 5.068479 7.178685 13.908861 5.573349 30 C 5.280600 4.723205 6.658419 13.740173 5.399270 31 C 4.366842 4.258936 5.336346 12.503181 4.762338 32 H 2.094521 2.144691 6.882813 10.891482 1.077437 33 H 3.224369 2.146985 6.088958 12.467950 3.140519 34 H 3.497003 5.416922 1.961617 8.143546 4.744201 35 H 5.063495 5.866861 3.314897 10.914437 6.006023 36 H 7.350776 8.954470 3.340548 7.705669 8.581737 37 H 7.624217 9.511481 4.075867 5.620152 8.857375 38 H 8.840866 10.899159 5.825711 3.483120 10.017827 39 H 7.088773 9.347424 4.861809 3.484106 8.221042 40 H 5.505187 7.690836 2.492030 5.632028 6.768446 41 H 3.954695 4.918581 4.919570 10.749641 4.542491 42 H 6.462315 5.754316 8.247161 14.916724 6.339161 43 H 6.035858 5.192070 7.413526 14.629956 6.057781 44 H 3.283719 3.899773 3.763674 10.633875 4.107066 45 H 2.618276 4.195339 2.695626 8.930976 3.814371 46 H 5.622663 7.074589 2.924654 9.531946 6.711086 47 H 6.652017 7.841443 3.442834 10.486258 7.718284 48 H 5.880078 6.795566 4.132825 11.228162 6.761245 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439159 1.547846 0.000000 14 C 4.696057 2.528904 1.560222 0.000000 15 C 5.866765 3.896899 2.549975 1.529057 0.000000 16 C 5.365713 2.892098 2.503823 1.499645 2.477762 17 C 7.054241 4.644489 4.772258 3.903892 4.682962 18 C 6.703038 4.263513 4.238444 3.656524 4.326032 19 C 10.730371 8.836029 8.881287 8.881457 9.192110 20 C 7.544396 5.242691 5.249886 4.912728 5.438198 21 C 8.531230 6.309902 6.508880 6.131033 6.725167 22 C 9.485342 7.381086 7.567874 7.321313 7.829435 23 C 9.563968 7.548670 7.585128 7.508338 7.869307 24 C 8.698392 6.686891 6.541532 6.558260 6.809002 25 C 7.652600 5.486720 5.287339 5.200094 5.508807 26 C 3.289507 2.527679 1.516853 2.516186 3.004279 27 C 4.022397 3.635818 2.525820 3.555064 3.568024 28 C 4.602935 4.770996 3.793498 4.696200 4.572140 29 C 4.614744 5.106151 4.334252 5.072556 5.081151 30 C 3.982061 4.384030 3.832056 4.406774 4.702419 31 C 3.266273 3.081949 2.546910 3.134035 3.707947 32 H 3.123128 4.454047 5.119062 6.635897 7.563722 33 H 1.077244 2.824390 3.702176 4.709047 5.898017 34 H 4.704329 2.636353 1.919525 2.479702 3.009572 35 H 4.634533 2.753616 2.157487 1.089612 2.153875 36 H 7.918887 5.584698 5.822005 4.936900 5.688637 37 H 8.707400 6.489324 6.815431 6.306798 7.009190 38 H 10.311621 8.253829 8.534817 8.253656 8.805330 39 H 9.001834 7.131187 6.870186 7.025386 7.144774 40 H 7.110164 4.980070 4.552592 4.566416 4.737476 41 H 4.530837 3.894655 2.722372 3.780400 3.654375 42 H 5.438129 6.153154 5.413603 6.115846 6.037408 43 H 4.437523 5.042203 4.676269 5.095360 5.453645 44 H 2.639339 1.086296 2.183238 2.663898 4.134573 45 H 3.272498 1.087351 2.157226 2.846409 4.213050 46 H 6.183500 4.174979 2.772046 2.157853 1.088361 47 H 6.752562 4.686185 3.498521 2.163478 1.088354 48 H 5.818314 4.236232 2.805391 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715939 6.598199 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714136 3.015063 2.496367 3.708435 1.398893 22 C 5.964671 4.392390 3.763910 2.446757 2.417182 23 C 6.305754 5.195478 4.257332 1.427017 2.791368 24 C 5.521169 4.938337 3.753446 2.446555 2.417678 25 C 4.140534 3.761285 2.479084 3.709155 1.398279 26 C 3.835224 6.192011 5.722829 10.258405 6.734905 27 C 4.828149 7.187973 6.530391 10.534595 7.363233 28 C 6.071598 8.466952 7.874991 11.877488 8.739430 29 C 6.522904 8.911623 8.507897 12.899061 9.517991 30 C 5.829130 8.135021 7.910538 12.682447 9.047153 31 C 4.500065 6.781967 6.560211 11.426555 7.714738 32 H 7.059072 8.501018 7.732362 10.104208 8.038241 33 H 5.474208 7.182833 7.017740 11.440544 8.010875 34 H 2.470605 4.214446 3.203803 7.088412 3.802999 35 H 2.117625 4.259869 4.326763 9.774130 5.691204 36 H 3.478433 1.076107 2.207416 6.598727 2.934284 37 H 4.825375 2.718524 2.721963 4.570572 2.155799 38 H 6.851484 5.050292 4.634634 2.667511 3.396655 39 H 6.157526 5.876034 4.619403 2.667716 3.397220 40 H 3.756286 4.032601 2.677010 4.580308 2.144386 41 H 4.848019 7.102749 6.268851 9.801703 6.920717 42 H 7.580100 9.971385 9.579906 13.921386 10.586448 43 H 6.474546 8.684548 8.601585 13.555198 9.809012 44 H 3.044656 4.662575 4.599637 9.535526 5.744069 45 H 2.631680 3.929759 3.455137 7.854411 4.314502 46 H 2.745163 4.782459 4.140530 8.473133 5.014439 47 H 2.699102 4.526532 4.395804 9.382151 5.560847 48 H 3.427872 5.713633 5.374994 10.150564 6.475074 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015560 9.053932 8.999725 7.885254 6.674638 27 C 8.706743 9.619112 9.369609 8.139328 7.047020 28 C 10.083728 11.000600 10.733166 9.484543 8.413113 29 C 10.820428 11.834056 11.694414 10.505349 9.356624 30 C 10.279605 11.387088 11.407794 10.316701 9.085841 31 C 8.923607 10.050475 10.126592 9.085136 7.826138 32 H 8.965299 9.528972 9.243440 8.345571 7.704783 33 H 8.978263 10.028612 10.214850 9.380527 8.252770 34 H 5.149410 6.027768 5.844304 4.703576 3.518131 35 H 6.802451 8.064191 8.377854 7.511514 6.139680 36 H 2.909871 4.235158 5.267307 5.289006 4.294264 37 H 1.080595 2.125994 3.378670 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399719 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286562 9.087267 8.705625 7.418925 6.424045 42 H 11.894992 12.899959 12.734554 11.526081 10.397068 43 H 10.990442 12.148138 12.253615 11.212487 9.951791 44 H 6.707932 7.877701 8.206736 7.445664 6.197828 45 H 5.310359 6.355924 6.568172 5.796800 4.631020 46 H 6.362802 7.338515 7.212640 6.061690 4.841985 47 H 6.749253 7.894675 8.044676 7.085007 5.784435 48 H 7.780735 8.868354 8.852760 7.736715 6.467172 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390003 2.373276 2.711019 2.385951 1.380404 32 H 5.139046 5.138086 5.713521 6.260407 6.255944 33 H 3.393430 4.306810 4.736390 4.447843 3.557541 34 H 3.181755 3.591551 4.973207 5.854978 5.614918 35 H 2.709641 3.938198 4.876653 4.949766 4.038842 36 H 7.234995 8.256651 9.528896 9.938485 9.113450 37 H 8.326196 9.154267 10.513617 11.135696 10.472670 38 H 10.034531 10.646541 12.028935 12.830328 12.335220 39 H 8.101311 8.173129 9.470037 10.584986 10.536381 40 H 5.845878 6.097976 7.446180 8.444971 8.270400 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898796 4.197544 5.176105 5.236880 4.263339 45 H 3.443767 4.433341 5.668866 6.124766 5.451779 46 H 3.360045 3.611773 4.716671 5.485282 5.324359 47 H 3.995971 4.611112 5.522657 5.913013 5.448151 48 H 2.664147 3.038904 3.795322 4.214932 3.949904 31 32 33 34 35 31 C 0.000000 32 H 5.718180 0.000000 33 H 2.931700 4.152732 0.000000 34 H 4.416221 5.387793 5.245905 0.000000 35 H 2.804194 7.004728 4.399332 3.488918 0.000000 36 H 7.763596 9.348398 8.016965 5.250811 5.199753 37 H 9.098589 9.413994 9.050780 5.696932 6.828779 38 H 10.984061 10.350187 10.832977 7.057759 8.936617 39 H 9.377566 8.349985 9.753033 4.964106 8.038100 40 H 7.067453 7.169713 7.724847 2.691325 5.585029 41 H 3.358316 5.064841 5.006050 3.154307 4.414027 42 H 3.376734 6.944053 5.221605 6.904315 5.947109 43 H 2.129375 6.934709 3.784772 6.532455 4.530395 44 H 2.971870 5.153340 2.541464 3.533684 2.451241 45 H 4.131010 4.682106 3.705333 2.395320 3.255526 46 H 4.353273 7.438468 6.391706 2.553094 3.054028 47 H 4.500957 8.579770 6.691604 3.837535 2.508617 48 H 3.199581 7.595503 5.774697 3.652748 2.478191 36 37 38 39 40 36 H 0.000000 37 H 2.263703 0.000000 38 H 4.686250 2.449370 0.000000 39 H 6.303974 4.943485 4.291451 0.000000 40 H 4.768680 4.285771 4.942301 2.466037 0.000000 41 H 8.176003 8.844867 10.138394 7.348752 5.423008 42 H 10.993688 12.213702 13.901004 11.567008 9.466491 43 H 9.610214 11.098937 13.062588 11.485923 9.182596 44 H 5.522603 6.719329 8.685102 7.983318 5.777380 45 H 4.826397 5.502885 7.206471 6.318672 4.272426 46 H 5.800078 6.802255 8.358599 6.287252 3.970727 47 H 5.429704 6.936724 8.818382 7.499588 5.132892 48 H 6.718220 8.072455 9.857063 7.990487 5.625067 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657501 6.246345 4.715463 0.000000 45 H 4.478292 7.181650 6.118512 1.767102 0.000000 46 H 3.371589 6.436954 6.187937 4.651613 4.331812 47 H 4.720292 6.816462 6.074750 4.766783 4.906345 48 H 3.315853 5.104034 4.705318 4.427658 4.776915 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389120 0.0704131 0.0657429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6404328525 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6005810151 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= 0.000000 -0.000005 0.000006 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1917. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2222 1319. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1917. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3007 1519. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000101 0.000005623 0.000002168 2 9 0.000002892 0.000004264 0.000002001 3 9 -0.000002699 -0.000002397 -0.000001268 4 8 -0.000001095 -0.000001366 -0.000000639 5 7 0.000004670 -0.000001328 0.000000123 6 7 0.000004566 -0.000003766 -0.000001050 7 7 0.000007472 -0.000003179 -0.000000488 8 7 -0.000001473 0.000001259 0.000000318 9 7 -0.000003640 -0.000007428 -0.000003312 10 6 0.000006171 -0.000004499 -0.000000816 11 6 0.000006369 -0.000000859 0.000000608 12 6 0.000003115 0.000000574 0.000000598 13 6 0.000000307 0.000000822 0.000000330 14 6 -0.000001135 0.000003158 0.000001065 15 6 -0.000004042 0.000003356 0.000000793 16 6 -0.000000895 0.000003153 0.000001087 17 6 -0.000000215 0.000004000 0.000001523 18 6 -0.000001109 0.000001691 0.000000540 19 6 -0.000003135 -0.000005914 -0.000002602 20 6 -0.000001628 -0.000000231 -0.000000322 21 6 -0.000000859 -0.000000068 -0.000000134 22 6 -0.000001413 -0.000001855 -0.000000881 23 6 -0.000002726 -0.000003947 -0.000001868 24 6 -0.000003431 -0.000004202 -0.000002092 25 6 -0.000002922 -0.000002322 -0.000001252 26 6 0.000000109 0.000000901 0.000000351 27 6 -0.000001278 -0.000000827 -0.000000457 28 6 -0.000001372 -0.000000693 -0.000000457 29 6 -0.000000059 0.000001033 0.000000392 30 6 0.000001385 0.000002712 0.000001241 31 6 0.000001507 0.000002559 0.000001193 32 1 0.000006538 -0.000006658 -0.000001760 33 1 0.000006809 0.000000883 0.000001174 34 1 -0.000001283 -0.000001163 -0.000000602 35 1 -0.000000103 0.000004756 0.000001822 36 1 0.000000121 0.000004822 0.000001865 37 1 0.000000148 0.000001553 0.000000617 38 1 -0.000000786 -0.000001709 -0.000000762 39 1 -0.000004411 -0.000005831 -0.000002785 40 1 -0.000003500 -0.000002523 -0.000001399 41 1 -0.000002263 -0.000002251 -0.000001140 42 1 -0.000000175 0.000001061 0.000000399 43 1 0.000002408 0.000004153 0.000001889 44 1 0.000004061 0.000002307 0.000001383 45 1 0.000003115 0.000000112 0.000000403 46 1 -0.000005034 0.000001767 0.000000053 47 1 -0.000004968 0.000005015 0.000001318 48 1 -0.000004215 0.000003487 0.000000832 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007472 RMS 0.000002781 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 0.000000024 Search for a local minimum. Step number 144 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 144 DE= -9.55D-12 DEPred=-1.52D-11 R= 6.29D-01 Trust test= 6.29D-01 RLast= 3.65D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 ITU= -1 0 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-1.19986215D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18302826D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000716 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 -0.00000 0.00000 0.00000 0.00000 3.27146 R2 3.23498 0.00000 0.00000 0.00000 0.00000 3.23498 R3 2.56207 -0.00000 0.00000 0.00000 0.00000 2.56207 R4 2.53989 0.00000 0.00000 0.00000 0.00000 2.53989 R5 2.65512 0.00000 0.00000 -0.00000 -0.00000 2.65512 R6 1.83791 -0.00000 0.00000 -0.00000 -0.00000 1.83791 R7 2.54863 -0.00000 0.00000 -0.00000 -0.00000 2.54863 R8 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R9 2.72579 -0.00000 0.00000 -0.00000 -0.00000 2.72579 R10 2.49241 0.00000 0.00000 0.00000 0.00000 2.49241 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49187 0.00000 0.00000 0.00000 0.00000 2.49187 R13 2.45953 -0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19096 -0.00000 0.00000 -0.00000 -0.00000 2.19096 R16 2.03606 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-0.00000 0.00000 0.00000 0.00000 -0.00917 D103 -0.00150 0.00000 0.00000 -0.00000 -0.00000 -0.00150 D104 3.13876 -0.00000 0.00000 -0.00000 -0.00000 3.13875 D105 0.02865 -0.00000 0.00000 -0.00000 -0.00000 0.02865 D106 -3.13394 -0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11940 -0.00000 0.00000 0.00000 0.00000 -3.11940 D108 0.00120 0.00000 0.00000 0.00000 0.00000 0.00120 D109 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D110 -0.00129 -0.00000 0.00000 0.00000 0.00000 -0.00129 D111 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D112 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D113 -3.13827 0.00000 0.00000 0.00000 0.00000 -3.13827 D114 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D115 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14157 0.00000 0.00000 -0.00000 -0.00000 -3.14157 D117 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D118 3.13423 0.00000 0.00000 -0.00000 -0.00000 3.13423 D119 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D120 -0.00298 0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12265 -0.00000 0.00000 -0.00000 -0.00000 3.12265 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.148868D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902561 8.103160 6.706896 2 9 0 -1.698139 11.030768 3.033314 3 9 0 2.321058 9.169921 -0.074332 4 8 0 1.177346 8.315346 4.492190 5 7 0 1.079666 11.286621 4.980820 6 7 0 2.365386 11.070320 5.325879 7 7 0 2.158754 13.024923 4.211951 8 7 0 -0.480472 7.326286 6.511768 9 7 0 3.576953 4.014947 12.028667 10 6 0 2.968337 12.140032 4.844485 11 6 0 0.977426 12.448240 4.315445 12 6 0 0.046908 10.313783 5.240813 13 6 0 0.063491 9.133609 4.239442 14 6 0 -1.258090 8.319201 4.395838 15 6 0 -1.262398 7.089515 3.487064 16 6 0 -1.427846 7.895334 5.824282 17 6 0 -2.170510 7.374872 8.072264 18 6 0 -0.877183 7.027857 7.795471 19 6 0 2.820677 4.525120 11.313127 20 6 0 0.069114 6.385340 8.712503 21 6 0 -0.209284 6.270930 10.078631 22 6 0 0.686432 5.660009 10.934120 23 6 0 1.889786 5.153201 10.432596 24 6 0 2.181275 5.264691 9.070398 25 6 0 1.275636 5.875354 8.223216 26 6 0 0.192689 9.629689 2.811838 27 6 0 1.221296 9.171734 1.994938 28 6 0 1.317613 9.628087 0.693558 29 6 0 0.423887 10.533470 0.153339 30 6 0 -0.604499 11.000354 0.960158 31 6 0 -0.698085 10.542384 2.259012 32 1 0 4.029003 12.289405 4.960870 33 1 0 0.037742 12.824083 3.946408 34 1 0 0.992102 7.854246 5.328245 35 1 0 -2.085125 8.974987 4.125261 36 1 0 -2.727344 7.232231 8.981987 37 1 0 -1.127417 6.672873 10.482561 38 1 0 0.464621 5.578234 11.988082 39 1 0 3.110523 4.872026 8.683991 40 1 0 1.494776 5.956447 7.169154 41 1 0 1.937715 8.464931 2.381630 42 1 0 0.534351 10.864931 -0.868190 43 1 0 -1.329099 11.713530 0.596341 44 1 0 -0.907564 10.831502 5.209359 45 1 0 0.199088 9.920993 6.243255 46 1 0 -0.411928 6.452173 3.721638 47 1 0 -2.177888 6.517983 3.627582 48 1 0 -1.197576 7.387339 2.442090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849405 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647105 4.215477 4.784506 0.000000 5 N 5.382555 3.402123 5.619256 3.012769 0.000000 6 N 6.201816 4.665796 5.725012 3.113898 1.348677 7 N 7.487685 4.499052 5.767114 4.818902 2.185701 8 N 2.551103 5.225471 7.390824 2.793796 4.523503 9 N 9.328388 12.568401 13.214901 9.002779 10.430044 10 C 7.364263 5.127067 5.782326 4.237922 2.077012 11 C 6.297067 3.288120 5.641176 4.141499 1.342585 12 C 3.966815 2.903844 5.893297 2.414969 1.442428 13 C 3.993447 2.856099 4.868940 1.405029 2.493534 14 C 2.844636 3.066383 5.789339 2.437343 3.822680 15 C 3.752989 3.991144 5.463771 2.909517 5.033117 16 C 1.731180 4.206365 7.104401 2.955995 4.301148 17 C 1.711879 6.243375 9.474356 4.990948 5.951676 18 C 2.538391 6.274983 8.760764 4.097607 5.467045 19 C 8.171608 11.458554 12.308453 7.974430 9.425875 20 C 3.975452 7.546945 9.488605 4.771179 6.242534 21 C 4.688220 8.631874 10.857691 6.108249 7.266790 22 C 6.059644 9.846521 11.669512 6.985004 8.200925 23 C 6.749051 10.107837 11.256801 6.767212 8.246029 24 C 6.283983 9.205644 9.944670 5.592348 7.362189 25 C 4.971888 7.896627 8.988681 4.459123 6.311367 26 C 5.204070 2.363748 3.615427 2.349602 2.869954 27 C 6.352212 3.613493 2.343365 2.640378 3.661734 28 C 7.503033 4.066538 1.344051 4.021513 4.603039 29 C 7.740851 3.611724 2.347415 4.930862 4.929691 30 C 6.833727 2.344130 3.602713 4.781159 4.368533 31 C 5.531112 1.355791 4.055043 3.669335 3.335045 32 H 8.283709 6.172504 6.164538 4.913731 3.115215 33 H 6.209090 2.657631 5.893453 4.682444 2.125889 34 H 4.138966 4.753356 5.717077 0.972583 3.451024 35 H 2.844841 2.359734 6.090077 3.348653 4.011426 36 H 2.442388 7.132661 10.547887 6.047976 6.851331 37 H 4.410499 8.649177 11.383112 6.625270 7.511793 38 H 6.753081 10.704931 12.721966 8.011752 9.059012 39 H 7.106780 9.642795 9.787921 5.758892 7.680162 40 H 4.915144 7.283448 7.967261 3.582081 5.776840 41 H 6.501313 4.497515 2.583741 2.248332 3.931154 42 H 8.764798 4.498138 2.587584 5.970553 5.889492 43 H 7.269762 2.557575 4.499266 5.745220 5.020762 44 H 3.696821 2.323766 6.411103 3.345478 2.051449 45 H 3.624874 3.890347 6.706622 2.569303 2.057693 46 H 4.223835 4.805378 5.409691 2.567286 5.213663 47 H 3.538377 4.576958 6.401364 3.903288 5.931511 48 H 4.648435 3.724873 4.678757 3.271751 5.180287 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850055 6.687985 0.000000 9 N 9.806812 12.012161 7.606827 0.000000 10 C 1.318929 1.355934 6.151932 10.862775 0.000000 11 C 2.201379 1.318640 5.760530 11.720569 2.082932 12 C 2.440272 3.587302 3.289163 9.910172 3.467998 13 C 3.198424 4.419639 2.953942 9.960779 4.224073 14 C 4.643620 5.818286 2.463277 10.008212 5.715130 15 C 5.691122 6.889036 3.133099 10.287432 6.726770 16 C 4.971675 6.463436 1.301527 8.865653 6.189014 17 C 6.463229 8.097384 2.300812 7.744388 7.715767 18 C 5.740614 7.617305 1.376347 6.843749 7.044904 19 C 8.882234 11.095562 6.465072 1.159408 9.992598 20 C 6.220220 8.288887 2.455740 5.377791 7.515554 21 C 7.228536 9.254295 3.729589 4.819511 8.481741 22 C 7.971369 10.079546 4.867786 3.501338 9.180493 23 C 7.830521 10.036572 5.070829 2.586425 9.011441 24 C 6.910908 9.155666 4.228670 3.501590 8.108521 25 C 6.047297 8.245392 2.849240 4.820646 7.316232 26 C 3.621662 4.165735 4.410023 11.310548 4.258838 27 C 4.001092 4.543242 5.167538 11.524638 4.470220 28 C 4.963492 4.962368 6.510220 12.848994 5.124934 29 C 5.550927 5.068474 7.178685 13.908860 5.573340 30 C 5.280590 4.723198 6.658418 13.740172 5.399261 31 C 4.366834 4.258932 5.336345 12.503181 4.762331 32 H 2.094521 2.144691 6.882819 10.891499 1.077437 33 H 3.224369 2.146985 6.088957 12.467951 3.140519 34 H 3.497005 5.416926 1.961617 8.143545 4.744206 35 H 5.063492 5.866857 3.314897 10.914437 6.006020 36 H 7.350779 8.954467 3.340548 7.705668 8.581737 37 H 7.624211 9.511468 4.075866 5.620152 8.857366 38 H 8.840865 10.899151 5.825710 3.483120 10.017823 39 H 7.088795 9.347446 4.861809 3.484106 8.221067 40 H 5.505209 7.690857 2.492031 5.632029 6.768471 41 H 3.954688 4.918583 4.919571 10.749640 4.542489 42 H 6.462303 5.754310 8.247161 14.916723 6.339151 43 H 6.035849 5.192062 7.413525 14.629955 6.057771 44 H 3.283719 3.899772 3.763671 10.633874 4.107066 45 H 2.618278 4.195339 2.695627 8.930976 3.814372 46 H 5.622664 7.074593 2.924654 9.531945 6.711089 47 H 6.652017 7.841443 3.442835 10.486258 7.718285 48 H 5.880075 6.795566 4.132826 11.228161 6.761244 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439161 1.547846 0.000000 14 C 4.696057 2.528904 1.560222 0.000000 15 C 5.866767 3.896899 2.549975 1.529057 0.000000 16 C 5.365712 2.892098 2.503823 1.499645 2.477762 17 C 7.054236 4.644486 4.772257 3.903893 4.682964 18 C 6.703036 4.263511 4.238443 3.656524 4.326033 19 C 10.730375 8.836029 8.881287 8.881457 9.192110 20 C 7.544395 5.242689 5.249884 4.912727 5.438198 21 C 8.531222 6.309896 6.508876 6.131032 6.725168 22 C 9.485336 7.381080 7.567870 7.321312 7.829436 23 C 9.563970 7.548670 7.585127 7.508337 7.869307 24 C 8.698402 6.686895 6.541534 6.558260 6.809000 25 C 7.652609 5.486725 5.287341 5.200094 5.508806 26 C 3.289510 2.527679 1.516853 2.516186 3.004279 27 C 4.022402 3.635818 2.525820 3.555065 3.568027 28 C 4.602939 4.770995 3.793498 4.696200 4.572142 29 C 4.614745 5.106150 4.334252 5.072557 5.081153 30 C 3.982061 4.384030 3.832056 4.406773 4.702419 31 C 3.266273 3.081949 2.546910 3.134034 3.707946 32 H 3.123128 4.454047 5.119062 6.635897 7.563722 33 H 1.077244 2.824390 3.702180 4.709047 5.898019 34 H 4.704333 2.636353 1.919526 2.479704 3.009574 35 H 4.634531 2.753615 2.157487 1.089612 2.153875 36 H 7.918881 5.584695 5.822004 4.936900 5.688639 37 H 8.707384 6.489313 6.815425 6.306796 7.009193 38 H 10.311611 8.253821 8.534812 8.253655 8.805332 39 H 9.001851 7.131195 6.870190 7.025387 7.144771 40 H 7.110181 4.980080 4.552598 4.566417 4.737472 41 H 4.530843 3.894654 2.722372 3.780401 3.654378 42 H 5.438130 6.153153 5.413603 6.115846 6.037410 43 H 4.437521 5.042203 4.676269 5.095359 5.453645 44 H 2.639338 1.086296 2.183238 2.663896 4.134571 45 H 3.272497 1.087351 2.157227 2.846411 4.213051 46 H 6.183504 4.174979 2.772047 2.157853 1.088361 47 H 6.752563 4.686185 3.498521 2.163478 1.088354 48 H 5.818316 4.236232 2.805392 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715939 6.598199 5.684343 0.000000 20 C 3.586473 2.530809 1.466033 4.218384 0.000000 21 C 4.714135 3.015063 2.496367 3.708435 1.398893 22 C 5.964670 4.392391 3.763910 2.446757 2.417182 23 C 6.305754 5.195478 4.257332 1.427017 2.791367 24 C 5.521169 4.938337 3.753446 2.446555 2.417678 25 C 4.140534 3.761285 2.479084 3.709155 1.398279 26 C 3.835224 6.192011 5.722828 10.258404 6.734904 27 C 4.828150 7.187973 6.530391 10.534594 7.363233 28 C 6.071599 8.466952 7.874991 11.877487 8.739430 29 C 6.522904 8.911622 8.507896 12.899060 9.517991 30 C 5.829129 8.135020 7.910536 12.682446 9.047152 31 C 4.500064 6.781966 6.560210 11.426554 7.714736 32 H 7.059075 8.501022 7.732367 10.104223 8.038250 33 H 5.474206 7.182825 7.017736 11.440545 8.010872 34 H 2.470606 4.214446 3.203802 7.088411 3.802998 35 H 2.117625 4.259869 4.326763 9.774130 5.691204 36 H 3.478433 1.076107 2.207416 6.598727 2.934284 37 H 4.825374 2.718525 2.721963 4.570572 2.155799 38 H 6.851483 5.050293 4.634634 2.667511 3.396655 39 H 6.157526 5.876033 4.619402 2.667716 3.397220 40 H 3.756286 4.032600 2.677010 4.580308 2.144386 41 H 4.848020 7.102750 6.268852 9.801702 6.920717 42 H 7.580100 9.971384 9.579906 13.921385 10.586448 43 H 6.474545 8.684546 8.601583 13.555197 9.809011 44 H 3.044652 4.662569 4.599632 9.535524 5.744065 45 H 2.631682 3.929758 3.455136 7.854411 4.314501 46 H 2.745163 4.782461 4.140531 8.473133 5.014440 47 H 2.699102 4.526534 4.395806 9.382151 5.560849 48 H 3.427872 5.713634 5.374995 10.150564 6.475074 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015556 9.053928 8.999724 7.885256 6.674640 27 C 8.706740 9.619109 9.369608 8.139329 7.047022 28 C 10.083725 11.000597 10.733165 9.484544 8.413115 29 C 10.820425 11.834053 11.694412 10.505351 9.356626 30 C 10.279601 11.387085 11.407792 10.316703 9.085843 31 C 8.923603 10.050471 10.126590 9.085138 7.826140 32 H 8.965300 9.528976 9.243454 8.345593 7.704803 33 H 8.978252 10.028603 10.214849 9.380534 8.252776 34 H 5.149407 6.027764 5.844303 4.703577 3.518133 35 H 6.802449 8.064190 8.377853 7.511514 6.139680 36 H 2.909872 4.235159 5.267306 5.289004 4.294263 37 H 1.080595 2.125994 3.378671 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399719 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136478 1.079651 41 H 8.286560 9.087265 8.705625 7.418927 6.424047 42 H 11.894988 12.899956 12.734553 11.526083 10.397069 43 H 10.990437 12.148134 12.253613 11.212488 9.951792 44 H 6.707923 7.877693 8.206733 7.445665 6.197830 45 H 5.310352 6.355919 6.568171 5.796805 4.631025 46 H 6.362805 7.338516 7.212640 6.061688 4.841983 47 H 6.749258 7.894679 8.044676 7.085005 5.784432 48 H 7.780736 8.868355 8.852760 7.736713 6.467170 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390002 2.373276 2.711019 2.385951 1.380404 32 H 5.139040 5.138078 5.713510 6.260394 6.255933 33 H 3.393437 4.306819 4.736401 4.447852 3.557548 34 H 3.181755 3.591551 4.973207 5.854978 5.614919 35 H 2.709641 3.938199 4.876654 4.949766 4.038842 36 H 7.234994 8.256651 9.528896 9.938484 9.113449 37 H 8.326190 9.154262 10.513612 11.135690 10.472664 38 H 10.034526 10.646537 12.028931 12.830323 12.335214 39 H 8.101315 8.173133 9.470040 10.584990 10.536384 40 H 5.845883 6.097981 7.446185 8.444975 8.270404 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898797 4.197545 5.176106 5.236881 4.263340 45 H 3.443766 4.433340 5.668865 6.124765 5.451778 46 H 3.360045 3.611776 4.716673 5.485283 5.324359 47 H 3.995972 4.611114 5.522660 5.913014 5.448151 48 H 2.664148 3.038906 3.795325 4.214934 3.949904 31 32 33 34 35 31 C 0.000000 32 H 5.718171 0.000000 33 H 2.931705 4.152732 0.000000 34 H 4.416221 5.387798 5.245909 0.000000 35 H 2.804193 7.004725 4.399329 3.488919 0.000000 36 H 7.763594 9.348401 8.016955 5.250810 5.199753 37 H 9.098582 9.413988 9.050761 5.696927 6.828777 38 H 10.984056 10.350186 10.832963 7.057755 8.936615 39 H 9.377570 8.350015 9.753046 4.964109 8.038101 40 H 7.067457 7.169741 7.724861 2.691332 5.585030 41 H 3.358316 5.064836 5.006060 3.154308 4.414028 42 H 3.376734 6.944038 5.221614 6.904316 5.947109 43 H 2.129375 6.934696 3.784776 6.532455 4.530394 44 H 2.971871 5.153340 2.541462 3.533683 2.451238 45 H 4.131009 4.682108 3.705331 2.395320 3.255527 46 H 4.353272 7.438471 6.391710 2.553096 3.054028 47 H 4.500956 8.579771 6.691604 3.837538 2.508617 48 H 3.199581 7.595501 5.774701 3.652750 2.478192 36 37 38 39 40 36 H 0.000000 37 H 2.263707 0.000000 38 H 4.686252 2.449370 0.000000 39 H 6.303972 4.943485 4.291451 0.000000 40 H 4.768678 4.285771 4.942301 2.466037 0.000000 41 H 8.176003 8.844862 10.138390 7.348755 5.423013 42 H 10.993687 12.213697 13.900999 11.567011 9.466495 43 H 9.610213 11.098930 13.062583 11.485927 9.182600 44 H 5.522597 6.719315 8.685091 7.983324 5.777387 45 H 4.826396 5.502873 7.206463 6.318680 4.272438 46 H 5.800079 6.802259 8.358602 6.287248 3.970722 47 H 5.429706 6.936730 8.818387 7.499583 5.132886 48 H 6.718222 8.072457 9.857065 7.990485 5.625064 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517424 0.000000 44 H 4.657501 6.246346 4.715464 0.000000 45 H 4.478291 7.181649 6.118512 1.767101 0.000000 46 H 3.371593 6.436955 6.187936 4.651612 4.331813 47 H 4.720295 6.816463 6.074749 4.766780 4.906347 48 H 3.315857 5.104035 4.705318 4.427657 4.776916 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389121 0.0704131 0.0657429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6405453621 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6006935221 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= 0.000008 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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1665. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2400 53. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1665. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2403 1380. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 A.U. after 2 cycles NFock= 2 Conv=0.73D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000132 0.000005633 0.000002185 2 9 0.000002864 0.000004280 0.000002001 3 9 -0.000002685 -0.000002415 -0.000001276 4 8 -0.000001056 -0.000001337 -0.000000681 5 7 0.000004606 -0.000001163 0.000000013 6 7 0.000004634 -0.000003633 -0.000000580 7 7 0.000007236 -0.000002965 0.000000060 8 7 -0.000001389 0.000001244 0.000000329 9 7 -0.000003564 -0.000007461 -0.000003246 10 6 0.000006267 -0.000004810 -0.000001412 11 6 0.000006460 -0.000000996 0.000000230 12 6 0.000003128 0.000000531 0.000000635 13 6 0.000000242 0.000000795 0.000000311 14 6 -0.000001100 0.000003162 0.000001066 15 6 -0.000004033 0.000003365 0.000000780 16 6 -0.000000979 0.000003233 0.000001044 17 6 -0.000000203 0.000003986 0.000001468 18 6 -0.000001163 0.000001667 0.000000653 19 6 -0.000003378 -0.000005768 -0.000002826 20 6 -0.000001653 -0.000000227 -0.000000344 21 6 -0.000000829 -0.000000085 -0.000000097 22 6 -0.000001319 -0.000001936 -0.000000918 23 6 -0.000002651 -0.000003992 -0.000001794 24 6 -0.000003404 -0.000004201 -0.000001947 25 6 -0.000002894 -0.000002347 -0.000001238 26 6 0.000000121 0.000000884 0.000000351 27 6 -0.000001285 -0.000000839 -0.000000443 28 6 -0.000001390 -0.000000673 -0.000000460 29 6 -0.000000060 0.000001023 0.000000402 30 6 0.000001359 0.000002728 0.000001260 31 6 0.000001530 0.000002583 0.000001153 32 1 0.000006548 -0.000006671 -0.000001736 33 1 0.000006852 0.000000873 0.000001190 34 1 -0.000001345 -0.000001171 -0.000000601 35 1 -0.000000100 0.000004729 0.000001813 36 1 0.000000117 0.000004824 0.000001853 37 1 0.000000129 0.000001527 0.000000609 38 1 -0.000000803 -0.000001720 -0.000000798 39 1 -0.000004425 -0.000005789 -0.000002783 40 1 -0.000003485 -0.000002497 -0.000001411 41 1 -0.000002268 -0.000002258 -0.000001146 42 1 -0.000000173 0.000001059 0.000000393 43 1 0.000002420 0.000004148 0.000001890 44 1 0.000004077 0.000002340 0.000001396 45 1 0.000003101 0.000000069 0.000000429 46 1 -0.000005009 0.000001758 0.000000065 47 1 -0.000004967 0.000005023 0.000001324 48 1 -0.000004215 0.000003492 0.000000835 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007461 RMS 0.000002781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000195 RMS 0.000000041 Search for a local minimum. Step number 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= 1.23D-11 DEPred=-2.15D-12 R=-5.71D+00 Trust test=-5.71D+00 RLast= 2.61D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 ITU= 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-4.06079035D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18302829D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003309 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 -0.00000 0.00000 0.00000 0.00000 3.27146 R2 3.23498 0.00000 0.00000 -0.00000 -0.00000 3.23498 R3 2.56207 0.00000 0.00000 -0.00000 -0.00000 2.56207 R4 2.53989 0.00000 0.00000 0.00000 0.00000 2.53989 R5 2.65512 -0.00000 0.00000 0.00000 0.00000 2.65512 R6 1.83791 0.00000 0.00000 -0.00000 -0.00000 1.83791 R7 2.54863 0.00000 0.00000 0.00000 0.00000 2.54863 R8 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R9 2.72579 0.00000 0.00000 -0.00000 -0.00000 2.72579 R10 2.49241 0.00000 0.00000 0.00000 0.00000 2.49241 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49187 -0.00000 0.00000 -0.00000 -0.00000 2.49187 R13 2.45953 0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19096 0.00000 0.00000 0.00000 0.00000 2.19096 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92501 -0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05480 0.00000 0.00000 -0.00000 -0.00000 2.05480 R21 2.94839 -0.00000 0.00000 -0.00000 -0.00000 2.94839 R22 2.86644 -0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05907 -0.00000 0.00000 0.00000 0.00000 2.05907 R26 2.05670 0.00000 0.00000 0.00000 0.00000 2.05670 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58397 -0.00000 0.00000 -0.00000 -0.00000 2.58397 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 -0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69667 -0.00000 0.00000 -0.00000 -0.00000 2.69667 R33 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R34 2.64236 0.00000 0.00000 -0.00000 -0.00000 2.64236 R35 2.60987 -0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64087 -0.00000 0.00000 -0.00000 -0.00000 2.64087 R40 2.61221 -0.00000 0.00000 0.00000 0.00000 2.61221 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62874 -0.00000 0.00000 -0.00000 -0.00000 2.62874 R44 2.62672 -0.00000 0.00000 -0.00000 -0.00000 2.62672 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 -0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85433 -0.00000 0.00000 -0.00000 -0.00000 1.85433 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12737 -0.00000 0.00000 -0.00000 -0.00000 2.12737 A5 2.23743 0.00000 0.00000 0.00000 0.00000 2.23743 A6 1.78478 -0.00000 0.00000 0.00000 0.00000 1.78478 A7 1.78531 0.00000 0.00000 0.00000 0.00000 1.78531 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01154 -0.00000 0.00000 -0.00000 -0.00000 2.01154 A10 2.12122 -0.00000 0.00000 -0.00000 -0.00000 2.12122 A11 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13894 0.00000 0.00000 0.00000 0.00000 2.13894 A14 2.21680 -0.00000 0.00000 -0.00000 -0.00000 2.21680 A15 1.97138 -0.00000 0.00000 -0.00000 -0.00000 1.97138 A16 1.87805 0.00000 0.00000 0.00000 0.00000 1.87805 A17 1.88557 0.00000 0.00000 0.00000 0.00000 1.88557 A18 1.93271 0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.89600 0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89846 -0.00000 0.00000 -0.00000 -0.00000 1.89845 A21 1.91363 -0.00000 0.00000 0.00000 0.00000 1.91363 A22 1.92782 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A23 1.86737 0.00000 0.00000 -0.00000 -0.00000 1.86737 A24 1.90082 0.00000 0.00000 0.00000 0.00000 1.90082 A25 1.93953 -0.00000 0.00000 0.00000 0.00000 1.93953 A26 1.91474 -0.00000 0.00000 -0.00000 -0.00000 1.91474 A27 1.94185 -0.00000 0.00000 0.00000 0.00000 1.94185 A28 1.91654 0.00000 0.00000 0.00000 0.00000 1.91655 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91611 -0.00000 0.00000 -0.00000 -0.00000 1.91611 A31 1.91165 0.00000 0.00000 -0.00000 -0.00000 1.91165 A32 1.89729 -0.00000 0.00000 -0.00000 -0.00000 1.89729 A33 1.91840 -0.00000 0.00000 -0.00000 -0.00000 1.91840 A34 1.92619 -0.00000 0.00000 -0.00000 -0.00000 1.92619 A35 1.92875 -0.00000 0.00000 -0.00000 -0.00000 1.92875 A36 1.89860 0.00000 0.00000 0.00000 0.00000 1.89860 A37 1.89715 0.00000 0.00000 0.00000 0.00000 1.89715 A38 1.89412 0.00000 0.00000 -0.00000 -0.00000 1.89412 A39 1.98586 -0.00000 0.00000 -0.00000 -0.00000 1.98586 A40 2.15092 0.00000 0.00000 -0.00000 -0.00000 2.15092 A41 2.14637 0.00000 0.00000 0.00000 0.00000 2.14637 A42 1.92942 0.00000 0.00000 0.00000 0.00000 1.92942 A43 2.10526 -0.00000 0.00000 -0.00000 -0.00000 2.10526 A44 2.24838 -0.00000 0.00000 0.00000 0.00000 2.24839 A45 1.98930 -0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08563 -0.00000 0.00000 0.00000 0.00000 2.08563 A47 2.20822 0.00000 0.00000 0.00000 0.00000 2.20822 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.09200 0.00000 0.00000 0.00000 0.00000 2.09200 A50 2.07558 -0.00000 0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09869 -0.00000 0.00000 0.00000 0.00000 2.09869 A53 2.07607 0.00000 0.00000 -0.00000 -0.00000 2.07607 A54 2.08995 0.00000 0.00000 0.00000 0.00000 2.08995 A55 2.09985 -0.00000 0.00000 -0.00000 -0.00000 2.09985 A56 2.09336 0.00000 0.00000 -0.00000 -0.00000 2.09336 A57 2.09376 -0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09498 -0.00000 0.00000 0.00000 0.00000 2.09498 A59 2.09444 0.00000 0.00000 -0.00000 -0.00000 2.09444 A60 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A61 2.09333 0.00000 0.00000 0.00000 0.00000 2.09333 A62 2.10009 -0.00000 0.00000 -0.00000 -0.00000 2.10009 A63 2.10828 -0.00000 0.00000 0.00000 0.00000 2.10828 A64 2.08217 0.00000 0.00000 0.00000 0.00000 2.08217 A65 2.09272 -0.00000 0.00000 -0.00000 -0.00000 2.09272 A66 2.10367 -0.00000 0.00000 -0.00000 -0.00000 2.10367 A67 2.13468 0.00000 0.00000 0.00000 0.00000 2.13468 A68 2.04482 -0.00000 0.00000 -0.00000 -0.00000 2.04482 A69 2.08939 -0.00000 0.00000 0.00000 0.00000 2.08939 A70 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A71 2.10338 -0.00000 0.00000 -0.00000 -0.00000 2.10338 A72 2.06839 -0.00000 0.00000 -0.00000 -0.00000 2.06839 A73 2.07459 0.00000 0.00000 0.00000 0.00000 2.07459 A74 2.14020 -0.00000 0.00000 -0.00000 -0.00000 2.14020 A75 2.06263 -0.00000 0.00000 0.00000 0.00000 2.06263 A76 2.09992 0.00000 0.00000 0.00000 0.00000 2.09992 A77 2.12063 0.00000 0.00000 -0.00000 -0.00000 2.12063 A78 2.07782 0.00000 0.00000 -0.00000 -0.00000 2.07782 A79 2.12174 -0.00000 0.00000 -0.00000 -0.00000 2.12174 A80 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A81 2.07383 -0.00000 0.00000 -0.00000 -0.00000 2.07383 A82 2.05767 -0.00000 0.00000 0.00000 0.00000 2.05767 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 A85 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D1 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D2 3.13292 -0.00000 0.00000 -0.00001 -0.00001 3.13291 D3 0.00533 0.00000 0.00000 0.00000 0.00000 0.00533 D4 -3.12095 0.00000 0.00000 -0.00000 -0.00000 -3.12095 D5 1.24345 0.00000 0.00000 -0.00001 -0.00001 1.24345 D6 -0.85139 -0.00000 0.00000 -0.00001 -0.00001 -0.85139 D7 -2.93463 0.00000 0.00000 -0.00001 -0.00001 -2.93463 D8 0.00645 -0.00000 0.00000 -0.00000 -0.00000 0.00645 D9 3.07608 -0.00000 0.00000 -0.00000 -0.00000 3.07608 D10 -0.00818 -0.00000 0.00000 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-0.00000 -0.00000 3.14144 D120 -0.00298 -0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12265 0.00000 0.00000 0.00000 0.00000 3.12265 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 0.00000 0.00000 0.00000 0.00000 -0.01617 D124 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000204 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.556325D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902572 8.103139 6.706892 2 9 0 -1.698134 11.030780 3.033320 3 9 0 2.321037 9.169905 -0.074343 4 8 0 1.177340 8.315341 4.492184 5 7 0 1.079683 11.286613 4.980818 6 7 0 2.365401 11.070303 5.325880 7 7 0 2.158787 13.024905 4.211946 8 7 0 -0.480472 7.326297 6.511773 9 7 0 3.576963 4.014976 12.028676 10 6 0 2.968362 12.140007 4.844481 11 6 0 0.977454 12.448230 4.315439 12 6 0 0.046917 10.313785 5.240813 13 6 0 0.063489 9.133610 4.239442 14 6 0 -1.258095 8.319210 4.395842 15 6 0 -1.262415 7.089526 3.487064 16 6 0 -1.427849 7.895339 5.824285 17 6 0 -2.170521 7.374849 8.072258 18 6 0 -0.877187 7.027853 7.795472 19 6 0 2.820684 4.525143 11.313135 20 6 0 0.069112 6.385341 8.712505 21 6 0 -0.209311 6.270881 10.078624 22 6 0 0.686408 5.659967 10.934114 23 6 0 1.889790 5.153216 10.432602 24 6 0 2.181305 5.264755 9.070414 25 6 0 1.275662 5.875410 8.223230 26 6 0 0.192685 9.629689 2.811836 27 6 0 1.221285 9.171727 1.994933 28 6 0 1.317599 9.628079 0.693552 29 6 0 0.423876 10.533467 0.153336 30 6 0 -0.604503 11.000358 0.960160 31 6 0 -0.698086 10.542390 2.259014 32 1 0 4.029029 12.289371 4.960869 33 1 0 0.037774 12.824082 3.946399 34 1 0 0.992099 7.854247 5.328243 35 1 0 -2.085128 8.975000 4.125271 36 1 0 -2.727359 7.232197 8.981977 37 1 0 -1.127468 6.672778 10.482546 38 1 0 0.464576 5.578153 11.988069 39 1 0 3.110575 4.872134 8.684015 40 1 0 1.494823 5.956540 7.169175 41 1 0 1.937700 8.464920 2.381622 42 1 0 0.534337 10.864926 -0.868194 43 1 0 -1.329101 11.713538 0.596345 44 1 0 -0.907550 10.831512 5.209359 45 1 0 0.199094 9.920994 6.243255 46 1 0 -0.411945 6.452181 3.721629 47 1 0 -2.177906 6.517996 3.627588 48 1 0 -1.197600 7.387353 2.442091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849421 0.000000 3 F 8.626078 5.410560 0.000000 4 O 4.647111 4.215477 4.784505 0.000000 5 N 5.382583 3.402127 5.619258 3.012766 0.000000 6 N 6.201839 4.665802 5.725022 3.113896 1.348677 7 N 7.487716 4.499060 5.767116 4.818896 2.185701 8 N 2.551103 5.225470 7.390823 2.793794 4.523495 9 N 9.328389 12.568397 13.214905 9.002780 10.430025 10 C 7.364289 5.127073 5.782332 4.237917 2.077012 11 C 6.297100 3.288125 5.641171 4.141493 1.342585 12 C 3.966841 2.903844 5.893298 2.414969 1.442428 13 C 3.993457 2.856099 4.868940 1.405029 2.493534 14 C 2.844634 3.066384 5.789336 2.437343 3.822680 15 C 3.752974 3.991142 5.463765 2.909518 5.033117 16 C 1.731180 4.206368 7.104399 2.955995 4.301151 17 C 1.711879 6.243387 9.474356 4.990954 5.951699 18 C 2.538392 6.274988 8.760765 4.097611 5.467052 19 C 8.171609 11.458550 12.308457 7.974431 9.425858 20 C 3.975452 7.546947 9.488607 4.771182 6.242532 21 C 4.688220 8.631891 10.857704 6.108267 7.266822 22 C 6.059644 9.846534 11.669525 6.985019 8.200948 23 C 6.749052 10.107835 11.256805 6.767214 8.246016 24 C 6.283985 9.205628 9.944662 5.592334 7.362142 25 C 4.971891 7.896611 8.988671 4.459106 6.311320 26 C 5.204078 2.363748 3.615427 2.349601 2.869955 27 C 6.352215 3.613493 2.343365 2.640378 3.661736 28 C 7.503035 4.066538 1.344051 4.021512 4.603041 29 C 7.740856 3.611724 2.347415 4.930862 4.929695 30 C 6.833734 2.344130 3.602713 4.781159 4.368537 31 C 5.531122 1.355791 4.055043 3.669335 3.335048 32 H 8.283733 6.172511 6.164548 4.913726 3.115215 33 H 6.209127 2.657635 5.893442 4.682439 2.125889 34 H 4.138971 4.753356 5.717077 0.972583 3.451017 35 H 2.844842 2.359735 6.090076 3.348653 4.011427 36 H 2.442387 7.132675 10.547888 6.047984 6.851359 37 H 4.410498 8.649209 11.383134 6.625299 7.511857 38 H 6.753079 10.704952 12.721986 8.011774 9.059054 39 H 7.106782 9.642768 9.787903 5.758865 7.680087 40 H 4.915148 7.283418 7.967238 3.582040 5.776757 41 H 6.501314 4.497515 2.583740 2.248332 3.931154 42 H 8.764801 4.498138 2.587584 5.970552 5.889496 43 H 7.269771 2.557575 4.499266 5.745220 5.020768 44 H 3.696855 2.323764 6.411101 3.345478 2.051449 45 H 3.624899 3.890345 6.706625 2.569306 2.057693 46 H 4.223822 4.805374 5.409679 2.567284 5.213660 47 H 3.538351 4.576958 6.401359 3.903287 5.931511 48 H 4.648419 3.724868 4.678754 3.271756 5.180288 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850043 6.687976 0.000000 9 N 9.806784 12.012132 7.606829 0.000000 10 C 1.318929 1.355934 6.151920 10.862743 0.000000 11 C 2.201379 1.318640 5.760523 11.720549 2.082932 12 C 2.440272 3.587302 3.289158 9.910162 3.467998 13 C 3.198425 4.419639 2.953940 9.960778 4.224072 14 C 4.643620 5.818287 2.463278 10.008216 5.715129 15 C 5.691123 6.889035 3.133107 10.287447 6.726768 16 C 4.971675 6.463439 1.301527 8.865654 6.189014 17 C 6.463247 8.097409 2.300812 7.744389 7.715788 18 C 5.740615 7.617311 1.376348 6.843749 7.044907 19 C 8.882209 11.095537 6.465073 1.159408 9.992569 20 C 6.220212 8.288883 2.455740 5.377792 7.515546 21 C 7.228566 9.254331 3.729592 4.819511 8.481774 22 C 7.971389 10.079571 4.867788 3.501338 9.180515 23 C 7.830501 10.036553 5.070830 2.586425 9.011418 24 C 6.910847 9.155607 4.228670 3.501589 8.108455 25 C 6.047237 8.245337 2.849239 4.820646 7.316170 26 C 3.621668 4.165736 4.410021 11.310547 4.258841 27 C 4.001100 4.543241 5.167537 11.524639 4.470223 28 C 4.963502 4.962371 6.510219 12.848995 5.124940 29 C 5.550939 5.068481 7.178684 13.908860 5.573349 30 C 5.280600 4.723207 6.658417 13.740170 5.399271 31 C 4.366842 4.258938 5.336344 12.503178 4.762338 32 H 2.094521 2.144691 6.882805 10.891459 1.077437 33 H 3.224369 2.146985 6.088953 12.467935 3.140519 34 H 3.496996 5.416917 1.961616 8.143545 4.744195 35 H 5.063493 5.866861 3.314896 10.914437 6.006021 36 H 7.350803 8.954500 3.340548 7.705671 8.581766 37 H 7.624275 9.511541 4.075871 5.620151 8.857437 38 H 8.840906 10.899200 5.825714 3.483120 10.017870 39 H 7.088700 9.347351 4.861807 3.484106 8.220962 40 H 5.505108 7.690762 2.492027 5.632027 6.768366 41 H 3.954694 4.918580 4.919570 10.749643 4.542489 42 H 6.462316 5.754318 8.247160 14.916724 6.339162 43 H 6.035859 5.192073 7.413524 14.629953 6.057782 44 H 3.283719 3.899773 3.763670 10.633867 4.107066 45 H 2.618277 4.195340 2.695619 8.930966 3.814372 46 H 5.622661 7.074587 2.924667 9.531966 6.711083 47 H 6.652016 7.841443 3.442841 10.486272 7.718284 48 H 5.880080 6.795566 4.132834 11.228179 6.761246 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439159 1.547847 0.000000 14 C 4.696057 2.528904 1.560222 0.000000 15 C 5.866765 3.896899 2.549975 1.529058 0.000000 16 C 5.365717 2.892102 2.503824 1.499645 2.477762 17 C 7.054263 4.644508 4.772265 3.903892 4.682954 18 C 6.703045 4.263519 4.238447 3.656525 4.326035 19 C 10.730357 8.836020 8.881285 8.881460 9.192124 20 C 7.544395 5.242691 5.249886 4.912729 5.438205 21 C 8.531258 6.309924 6.508893 6.131037 6.725167 22 C 9.485362 7.381101 7.567884 7.321316 7.829438 23 C 9.563957 7.548664 7.585127 7.508340 7.869319 24 C 8.698354 6.686864 6.541519 6.558261 6.809022 25 C 7.652563 5.486692 5.287324 5.200094 5.508827 26 C 3.289507 2.527679 1.516853 2.516185 3.004277 27 C 4.022397 3.635818 2.525820 3.555063 3.568022 28 C 4.602935 4.770996 3.793498 4.696199 4.572137 29 C 4.614744 5.106151 4.334252 5.072555 5.081147 30 C 3.982062 4.384030 3.832056 4.406773 4.702414 31 C 3.266274 3.081949 2.546910 3.134034 3.707943 32 H 3.123128 4.454046 5.119062 6.635896 7.563721 33 H 1.077243 2.824390 3.702177 4.709049 5.898017 34 H 4.704325 2.636350 1.919525 2.479704 3.009580 35 H 4.634533 2.753614 2.157486 1.089612 2.153875 36 H 7.918915 5.584720 5.822013 4.936899 5.688627 37 H 8.707454 6.489366 6.815455 6.306804 7.009184 38 H 10.311657 8.253855 8.534833 8.253660 8.805330 39 H 9.001772 7.131144 6.870164 7.025386 7.144800 40 H 7.110100 4.980019 4.552562 4.566414 4.737505 41 H 4.530837 3.894655 2.722372 3.780399 3.654374 42 H 5.438130 6.153154 5.413603 6.115844 6.037403 43 H 4.437525 5.042203 4.676269 5.095359 5.453640 44 H 2.639339 1.086296 2.183238 2.663898 4.134572 45 H 3.272498 1.087351 2.157227 2.846409 4.213052 46 H 6.183498 4.174980 2.772044 2.157853 1.088361 47 H 6.752563 4.686186 3.498521 2.163478 1.088354 48 H 5.818313 4.236233 2.805393 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715940 6.598200 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714138 3.015061 2.496367 3.708435 1.398893 22 C 5.964673 4.392389 3.763910 2.446757 2.417182 23 C 6.305755 5.195479 4.257333 1.427017 2.791368 24 C 5.521169 4.938339 3.753447 2.446555 2.417679 25 C 4.140533 3.761288 2.479084 3.709155 1.398279 26 C 3.835225 6.192017 5.722831 10.258404 6.734906 27 C 4.828149 7.187976 6.530393 10.534596 7.363235 28 C 6.071597 8.466954 7.874993 11.877489 8.739432 29 C 6.522904 8.911626 8.507898 12.899060 9.517992 30 C 5.829130 8.135027 7.910540 12.682445 9.047154 31 C 4.500066 6.781974 6.560214 11.426552 7.714738 32 H 7.059074 8.501040 7.732367 10.104188 8.038239 33 H 5.474213 7.182855 7.017747 11.440532 8.010875 34 H 2.470606 4.214451 3.203806 7.088412 3.803001 35 H 2.117625 4.259869 4.326763 9.774130 5.691204 36 H 3.478433 1.076107 2.207416 6.598729 2.934285 37 H 4.825378 2.718520 2.721964 4.570571 2.155799 38 H 6.851486 5.050290 4.634634 2.667511 3.396655 39 H 6.157525 5.876037 4.619403 2.667716 3.397220 40 H 3.756285 4.032605 2.677012 4.580307 2.144386 41 H 4.848018 7.102751 6.268853 9.801705 6.920719 42 H 7.580099 9.971388 9.579908 13.921387 10.586449 43 H 6.474547 8.684554 8.601587 13.555196 9.809013 44 H 3.044661 4.662596 4.599644 9.535518 5.744070 45 H 2.631684 3.929781 3.455144 7.854402 4.314503 46 H 2.745164 4.782455 4.140536 8.473153 5.014451 47 H 2.699099 4.526515 4.395802 9.382164 5.560851 48 H 3.427872 5.713625 5.374997 10.150580 6.475081 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421629 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015572 9.053941 8.999725 7.885242 6.674625 27 C 8.706755 9.619123 9.369610 8.139318 7.047010 28 C 10.083739 11.000610 10.733168 9.484534 8.413104 29 C 10.820439 11.834066 11.694414 10.505339 9.356613 30 C 10.279617 11.387098 11.407793 10.316689 9.085829 31 C 8.923619 10.050484 10.126590 9.085124 7.826125 32 H 8.965332 9.528997 9.243426 8.345518 7.704734 33 H 8.978289 10.028630 10.214841 9.380494 8.252738 34 H 5.149422 6.027777 5.844304 4.703564 3.518117 35 H 6.802453 8.064193 8.377854 7.511511 6.139677 36 H 2.909867 4.235157 5.267309 5.289010 4.294269 37 H 1.080595 2.125993 3.378670 3.863240 3.393426 38 H 2.140088 1.080150 2.152042 3.399719 3.862673 39 H 3.863039 3.400031 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286574 9.087278 8.705628 7.418917 6.424035 42 H 11.895003 12.899969 12.734554 11.526072 10.397058 43 H 10.990453 12.148147 12.253613 11.212475 9.951778 44 H 6.707953 7.877716 8.206731 7.445640 6.197804 45 H 5.310384 6.355941 6.568165 5.796770 4.630987 46 H 6.362807 7.338523 7.212659 6.061718 4.842013 47 H 6.749244 7.894671 8.044687 7.085032 5.784459 48 H 7.780737 8.868360 8.852774 7.736736 6.467191 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425216 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390002 2.373276 2.711019 2.385951 1.380404 32 H 5.139045 5.138084 5.713521 6.260407 6.255945 33 H 3.393431 4.306810 4.736391 4.447844 3.557543 34 H 3.181755 3.591551 4.973207 5.854978 5.614918 35 H 2.709642 3.938198 4.876654 4.949766 4.038843 36 H 7.235002 8.256655 9.528899 9.938489 9.113457 37 H 8.326218 9.154287 10.513637 11.135716 10.472692 38 H 10.034547 10.646557 12.028951 12.830343 12.335235 39 H 8.101290 8.173111 9.470020 10.584967 10.536360 40 H 5.845852 6.097953 7.446159 8.444950 8.270377 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370995 2.159109 1.079828 44 H 2.898795 4.197543 5.176104 5.236878 4.263337 45 H 3.443767 4.433342 5.668867 6.124766 5.451779 46 H 3.360039 3.611766 4.716662 5.485272 5.324350 47 H 3.995971 4.611111 5.522656 5.913011 5.448149 48 H 2.664147 3.038905 3.795322 4.214928 3.949897 31 32 33 34 35 31 C 0.000000 32 H 5.718180 0.000000 33 H 2.931702 4.152732 0.000000 34 H 4.416220 5.387786 5.245902 0.000000 35 H 2.804194 7.004726 4.399333 3.488919 0.000000 36 H 7.763604 9.348427 8.016993 5.250817 5.199752 37 H 9.098612 9.414059 9.050831 5.696952 6.828784 38 H 10.984077 10.350233 10.833010 7.057773 8.936619 39 H 9.377544 8.349898 9.752978 4.964086 8.038097 40 H 7.067428 7.169627 7.724791 2.691291 5.585025 41 H 3.358316 5.064839 5.006050 3.154308 4.414028 42 H 3.376734 6.944054 5.221607 6.904315 5.947109 43 H 2.129375 6.934710 3.784774 6.532454 4.530395 44 H 2.971868 5.153340 2.541464 3.533682 2.451239 45 H 4.131009 4.682107 3.705332 2.395318 3.255523 46 H 4.353266 7.438465 6.391704 2.553103 3.054028 47 H 4.500955 8.579769 6.691606 3.837541 2.508618 48 H 3.199576 7.595504 5.774696 3.652759 2.478190 36 37 38 39 40 36 H 0.000000 37 H 2.263694 0.000000 38 H 4.686246 2.449369 0.000000 39 H 6.303979 4.943485 4.291450 0.000000 40 H 4.768687 4.285772 4.942300 2.466036 0.000000 41 H 8.176005 8.844885 10.138410 7.348735 5.422985 42 H 10.993691 12.213722 13.901020 11.566990 9.466471 43 H 9.610222 11.098959 13.062604 11.485902 9.182574 44 H 5.522628 6.719370 8.685127 7.983280 5.777337 45 H 4.826422 5.502932 7.206500 6.318625 4.272368 46 H 5.800071 6.802252 8.358603 6.287287 3.970767 47 H 5.429683 6.936702 8.818371 7.499623 5.132933 48 H 6.718210 8.072450 9.857065 7.990514 5.625095 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657500 6.246344 4.715461 0.000000 45 H 4.478293 7.181651 6.118512 1.767101 0.000000 46 H 3.371583 6.436944 6.187928 4.651613 4.331816 47 H 4.720292 6.816459 6.074747 4.766783 4.906346 48 H 3.315858 5.104029 4.705311 4.427656 4.776917 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389118 0.0704132 0.0657428 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6401938043 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6003419721 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= -0.000016 -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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1665. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1709 1591. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1665. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 1363 31. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000081 0.000005681 0.000002194 2 9 0.000002872 0.000004323 0.000002004 3 9 -0.000002779 -0.000002348 -0.000001223 4 8 -0.000001111 -0.000001304 -0.000000561 5 7 0.000004962 -0.000001326 0.000000070 6 7 0.000004618 -0.000003765 -0.000001119 7 7 0.000007422 -0.000003224 -0.000000753 8 7 -0.000001522 0.000001292 0.000000245 9 7 -0.000003760 -0.000007352 -0.000003411 10 6 0.000006054 -0.000004661 -0.000000508 11 6 0.000006282 -0.000000657 0.000000745 12 6 0.000003085 0.000000534 0.000000567 13 6 0.000000383 0.000000721 0.000000396 14 6 -0.000001186 0.000003113 0.000001131 15 6 -0.000003999 0.000003422 0.000000873 16 6 -0.000000801 0.000002986 0.000001230 17 6 -0.000000410 0.000004041 0.000001550 18 6 -0.000001000 0.000001722 0.000000266 19 6 -0.000002953 -0.000006031 -0.000002442 20 6 -0.000001580 -0.000000277 -0.000000186 21 6 -0.000000956 -0.000000002 -0.000000144 22 6 -0.000001450 -0.000001813 -0.000000905 23 6 -0.000002680 -0.000003956 -0.000001936 24 6 -0.000003490 -0.000004189 -0.000002148 25 6 -0.000002822 -0.000002392 -0.000001293 26 6 0.000000283 0.000000782 0.000000357 27 6 -0.000001143 -0.000000889 -0.000000580 28 6 -0.000001258 -0.000000847 -0.000000352 29 6 -0.000000034 0.000001070 0.000000334 30 6 0.000001362 0.000002781 0.000001117 31 6 0.000001250 0.000002701 0.000001217 32 1 0.000006573 -0.000006632 -0.000001789 33 1 0.000006758 0.000000879 0.000001166 34 1 -0.000001307 -0.000001145 -0.000000672 35 1 -0.000000140 0.000004761 0.000001791 36 1 0.000000116 0.000004805 0.000001917 37 1 0.000000172 0.000001580 0.000000617 38 1 -0.000000798 -0.000001704 -0.000000680 39 1 -0.000004413 -0.000005836 -0.000002783 40 1 -0.000003522 -0.000002526 -0.000001367 41 1 -0.000002325 -0.000002189 -0.000001156 42 1 -0.000000171 0.000001070 0.000000374 43 1 0.000002406 0.000004145 0.000001912 44 1 0.000003987 0.000002324 0.000001390 45 1 0.000003149 0.000000075 0.000000397 46 1 -0.000005039 0.000001763 0.000000052 47 1 -0.000004967 0.000005014 0.000001310 48 1 -0.000004201 0.000003481 0.000000785 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007422 RMS 0.000002783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000261 RMS 0.000000059 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= -2.36D-11 DEPred=-1.56D-11 R= 1.52D+00 Trust test= 1.52D+00 RLast= 9.05D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 -1 ITU= 0 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-6.86338020D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18302824D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003805 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 0.00000 0.00000 0.00000 0.00000 3.27146 R2 3.23498 -0.00000 0.00000 0.00000 0.00000 3.23498 R3 2.56207 0.00000 0.00000 0.00000 0.00000 2.56207 R4 2.53989 -0.00000 0.00000 -0.00000 -0.00000 2.53989 R5 2.65512 -0.00000 0.00000 -0.00000 -0.00000 2.65512 R6 1.83791 -0.00000 0.00000 -0.00000 -0.00000 1.83791 R7 2.54863 -0.00000 0.00000 -0.00000 -0.00000 2.54863 R8 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R9 2.72579 0.00000 0.00000 0.00000 0.00000 2.72579 R10 2.49241 -0.00000 0.00000 -0.00000 -0.00000 2.49241 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49187 -0.00000 0.00000 -0.00000 -0.00000 2.49187 R13 2.45953 -0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19096 -0.00000 0.00000 -0.00000 -0.00000 2.19096 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92501 -0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05480 -0.00000 0.00000 0.00000 0.00000 2.05480 R21 2.94839 0.00000 0.00000 0.00000 0.00000 2.94839 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05907 0.00000 0.00000 0.00000 0.00000 2.05907 R26 2.05670 -0.00000 0.00000 -0.00000 -0.00000 2.05670 R27 2.05669 -0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58397 0.00000 0.00000 0.00000 0.00000 2.58397 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69667 0.00000 0.00000 0.00000 0.00000 2.69667 R33 2.64352 -0.00000 0.00000 -0.00000 -0.00000 2.64352 R34 2.64236 0.00000 0.00000 0.00000 0.00000 2.64236 R35 2.60987 0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64087 0.00000 0.00000 0.00000 0.00000 2.64087 R40 2.61221 -0.00000 0.00000 -0.00000 -0.00000 2.61221 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62874 0.00000 0.00000 0.00000 0.00000 2.62874 R44 2.62672 0.00000 0.00000 0.00000 0.00000 2.62672 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 -0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85433 0.00000 0.00000 0.00000 0.00000 1.85433 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12737 0.00000 0.00000 0.00000 0.00000 2.12737 A5 2.23743 -0.00000 0.00000 -0.00000 -0.00000 2.23743 A6 1.78478 -0.00000 0.00000 -0.00000 -0.00000 1.78478 A7 1.78531 -0.00000 0.00000 0.00000 0.00000 1.78531 A8 1.95806 -0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01154 0.00000 0.00000 0.00000 0.00000 2.01154 A10 2.12122 0.00000 0.00000 0.00000 0.00000 2.12122 A11 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13894 -0.00000 0.00000 -0.00000 -0.00000 2.13894 A14 2.21680 0.00000 0.00000 0.00000 0.00000 2.21680 A15 1.97138 0.00000 0.00000 0.00000 0.00000 1.97138 A16 1.87805 -0.00000 0.00000 -0.00000 -0.00000 1.87805 A17 1.88557 -0.00000 0.00000 0.00000 0.00000 1.88557 A18 1.93271 -0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.89600 -0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89845 0.00000 0.00000 0.00000 0.00000 1.89846 A21 1.91363 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 0.000231 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.293010D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902560 8.103161 6.706895 2 9 0 -1.698137 11.030768 3.033316 3 9 0 2.321059 9.169926 -0.074333 4 8 0 1.177347 8.315342 4.492188 5 7 0 1.079665 11.286619 4.980820 6 7 0 2.365388 11.070319 5.325869 7 7 0 2.158745 13.024927 4.211952 8 7 0 -0.480472 7.326283 6.511767 9 7 0 3.576950 4.014948 12.028670 10 6 0 2.968334 12.140034 4.844477 11 6 0 0.977418 12.448242 4.315452 12 6 0 0.046910 10.313778 5.240814 13 6 0 0.063493 9.133606 4.239442 14 6 0 -1.258088 8.319199 4.395836 15 6 0 -1.262397 7.089513 3.487062 16 6 0 -1.427846 7.895331 5.824281 17 6 0 -2.170509 7.374873 8.072263 18 6 0 -0.877183 7.027856 7.795470 19 6 0 2.820675 4.525121 11.313129 20 6 0 0.069113 6.385339 8.712503 21 6 0 -0.209281 6.270938 10.078633 22 6 0 0.686434 5.660018 10.934122 23 6 0 1.889784 5.153201 10.432597 24 6 0 2.181270 5.264683 9.070398 25 6 0 1.275632 5.875345 8.223215 26 6 0 0.192691 9.629688 2.811838 27 6 0 1.221298 9.171734 1.994937 28 6 0 1.317615 9.628090 0.693559 29 6 0 0.423889 10.533476 0.153341 30 6 0 -0.604496 11.000358 0.960161 31 6 0 -0.698083 10.542385 2.259014 32 1 0 4.029000 12.289409 4.960856 33 1 0 0.037731 12.824085 3.946422 34 1 0 0.992103 7.854242 5.328243 35 1 0 -2.085124 8.974984 4.125259 36 1 0 -2.727342 7.232235 8.981987 37 1 0 -1.127412 6.672889 10.482563 38 1 0 0.464625 5.578249 11.988086 39 1 0 3.110516 4.872011 8.683991 40 1 0 1.494770 5.956432 7.169152 41 1 0 1.937716 8.464931 2.381628 42 1 0 0.534354 10.864938 -0.868188 43 1 0 -1.329097 11.713535 0.596346 44 1 0 -0.907563 10.831495 5.209364 45 1 0 0.199094 9.920987 6.243255 46 1 0 -0.411928 6.452170 3.721637 47 1 0 -2.177887 6.517981 3.627578 48 1 0 -1.197571 7.387337 2.442089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849402 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647106 4.215477 4.784507 0.000000 5 N 5.382552 3.402118 5.619255 3.012771 0.000000 6 N 6.201817 4.665789 5.725001 3.113898 1.348677 7 N 7.487679 4.499043 5.767116 4.818907 2.185700 8 N 2.551103 5.225470 7.390826 2.793797 4.523504 9 N 9.328388 12.568399 13.214906 9.002780 10.430045 10 C 7.364261 5.127058 5.782318 4.237926 2.077012 11 C 6.297060 3.288114 5.641183 4.141505 1.342585 12 C 3.966812 2.903844 5.893297 2.414969 1.442428 13 C 3.993446 2.856099 4.868940 1.405029 2.493534 14 C 2.844636 3.066384 5.789339 2.437343 3.822680 15 C 3.752991 3.991146 5.463773 2.909516 5.033117 16 C 1.731180 4.206364 7.104402 2.955996 4.301148 17 C 1.711879 6.243371 9.474357 4.990948 5.951673 18 C 2.538391 6.274980 8.760766 4.097607 5.467044 19 C 8.171608 11.458551 12.308458 7.974431 9.425875 20 C 3.975452 7.546942 9.488608 4.771179 6.242533 21 C 4.688220 8.631868 10.857692 6.108248 7.266783 22 C 6.059643 9.846515 11.669513 6.985002 8.200920 23 C 6.749050 10.107835 11.256805 6.767213 8.246029 24 C 6.283983 9.205645 9.944676 5.592351 7.362194 25 C 4.971889 7.896628 8.988687 4.459127 6.311372 26 C 5.204070 2.363749 3.615427 2.349602 2.869952 27 C 6.352212 3.613494 2.343365 2.640379 3.661734 28 C 7.503033 4.066538 1.344051 4.021513 4.603037 29 C 7.740851 3.611725 2.347415 4.930863 4.929687 30 C 6.833725 2.344130 3.602713 4.781160 4.368528 31 C 5.531110 1.355791 4.055043 3.669335 3.335040 32 H 8.283710 6.172494 6.164525 4.913734 3.115215 33 H 6.209078 2.657628 5.893467 4.682451 2.125889 34 H 4.138967 4.753356 5.717078 0.972583 3.451027 35 H 2.844841 2.359734 6.090076 3.348653 4.011424 36 H 2.442388 7.132658 10.547888 6.047977 6.851327 37 H 4.410498 8.649168 11.383110 6.625266 7.511782 38 H 6.753080 10.704924 12.721967 8.011750 9.059003 39 H 7.106780 9.642798 9.787929 5.758896 7.680171 40 H 4.915144 7.283452 7.967269 3.582088 5.776851 41 H 6.501314 4.497515 2.583741 2.248333 3.931155 42 H 8.764797 4.498138 2.587584 5.970553 5.889488 43 H 7.269760 2.557575 4.499266 5.745221 5.020757 44 H 3.696813 2.323768 6.411105 3.345477 2.051449 45 H 3.624875 3.890348 6.706620 2.569302 2.057693 46 H 4.223835 4.805381 5.409696 2.567285 5.213664 47 H 3.538381 4.576959 6.401365 3.903287 5.931510 48 H 4.648437 3.724877 4.678757 3.271748 5.180286 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850060 6.687987 0.000000 9 N 9.806818 12.012165 7.606828 0.000000 10 C 1.318929 1.355934 6.151936 10.862784 0.000000 11 C 2.201380 1.318640 5.760530 11.720569 2.082932 12 C 2.440272 3.587302 3.289161 9.910168 3.467998 13 C 3.198422 4.419641 2.953942 9.960779 4.224072 14 C 4.643620 5.818286 2.463277 10.008213 5.715130 15 C 5.691120 6.889037 3.133098 10.287433 6.726769 16 C 4.971678 6.463435 1.301527 8.865653 6.189016 17 C 6.463232 8.097380 2.300812 7.744388 7.715768 18 C 5.740618 7.617304 1.376347 6.843748 7.044907 19 C 8.882240 11.095566 6.465072 1.159408 9.992606 20 C 6.220225 8.288887 2.455740 5.377791 7.515558 21 C 7.228537 9.254289 3.729588 4.819511 8.481740 22 C 7.971371 10.079542 4.867785 3.501338 9.180493 23 C 7.830527 10.036575 5.070829 2.586425 9.011448 24 C 6.910919 9.155676 4.228671 3.501590 8.108535 25 C 6.047308 8.245401 2.849241 4.820646 7.316245 26 C 3.621654 4.165734 4.410023 11.310549 4.258832 27 C 4.001084 4.543244 5.167539 11.524641 4.470215 28 C 4.963481 4.962368 6.510221 12.848996 5.124925 29 C 5.550915 5.068469 7.178686 13.908862 5.573328 30 C 5.280578 4.723190 6.658418 13.740172 5.399249 31 C 4.366825 4.258926 5.336345 12.503180 4.762322 32 H 2.094521 2.144691 6.882825 10.891512 1.077437 33 H 3.224369 2.146985 6.088954 12.467947 3.140519 34 H 3.497008 5.416932 1.961618 8.143545 4.744211 35 H 5.063491 5.866854 3.314897 10.914437 6.006018 36 H 7.350782 8.954461 3.340548 7.705667 8.581737 37 H 7.624207 9.511455 4.075865 5.620152 8.857359 38 H 8.840863 10.899143 5.825710 3.483119 10.017820 39 H 7.088810 9.347462 4.861810 3.484106 8.221085 40 H 5.505226 7.690873 2.492032 5.632029 6.768489 41 H 3.954681 4.918588 4.919573 10.749644 4.542487 42 H 6.462291 5.754305 8.247162 14.916725 6.339138 43 H 6.035837 5.192051 7.413525 14.629955 6.057758 44 H 3.283720 3.899772 3.763665 10.633866 4.107066 45 H 2.618280 4.195339 2.695626 8.930970 3.814373 46 H 5.622663 7.074596 2.924653 9.531946 6.711091 47 H 6.652016 7.841442 3.442836 10.486262 7.718285 48 H 5.880070 6.795565 4.132825 11.228161 6.761240 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439164 1.547846 0.000000 14 C 4.696057 2.528904 1.560223 0.000000 15 C 5.866769 3.896899 2.549975 1.529057 0.000000 16 C 5.365711 2.892097 2.503823 1.499645 2.477762 17 C 7.054229 4.644482 4.772256 3.903893 4.682965 18 C 6.703033 4.263508 4.238442 3.656524 4.326034 19 C 10.730374 8.836024 8.881286 8.881457 9.192111 20 C 7.544392 5.242685 5.249883 4.912727 5.438199 21 C 8.531212 6.309887 6.508872 6.131031 6.725170 22 C 9.485328 7.381072 7.567867 7.321311 7.829438 23 C 9.563968 7.548665 7.585126 7.508337 7.869308 24 C 8.698407 6.686895 6.541535 6.558261 6.809001 25 C 7.652614 5.486726 5.287343 5.200095 5.508805 26 C 3.289513 2.527678 1.516853 2.516187 3.004281 27 C 4.022408 3.635818 2.525820 3.555065 3.568028 28 C 4.602945 4.770995 3.793498 4.696201 4.572144 29 C 4.614747 5.106150 4.334252 5.072557 5.081156 30 C 3.982060 4.384029 3.832056 4.406774 4.702422 31 C 3.266271 3.081949 2.546910 3.134035 3.707948 32 H 3.123128 4.454047 5.119060 6.635896 7.563721 33 H 1.077244 2.824390 3.702184 4.709047 5.898023 34 H 4.704338 2.636352 1.919525 2.479703 3.009573 35 H 4.634528 2.753616 2.157487 1.089612 2.153875 36 H 7.918872 5.584690 5.822002 4.936900 5.688641 37 H 8.707368 6.489301 6.815419 6.306794 7.009195 38 H 10.311598 8.253811 8.534808 8.253654 8.805335 39 H 9.001861 7.131197 6.870193 7.025388 7.144771 40 H 7.110193 4.980085 4.552603 4.566418 4.737470 41 H 4.530852 3.894654 2.722372 3.780402 3.654378 42 H 5.438132 6.153152 5.413603 6.115847 6.037413 43 H 4.437517 5.042202 4.676269 5.095360 5.453648 44 H 2.639337 1.086296 2.183238 2.663894 4.134569 45 H 3.272496 1.087351 2.157226 2.846413 4.213052 46 H 6.183509 4.174979 2.772047 2.157853 1.088361 47 H 6.752563 4.686185 3.498522 2.163477 1.088354 48 H 5.818318 4.236232 2.805391 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715938 6.598198 5.684343 0.000000 20 C 3.586473 2.530809 1.466033 4.218384 0.000000 21 C 4.714134 3.015063 2.496367 3.708436 1.398893 22 C 5.964670 4.392390 3.763910 2.446757 2.417182 23 C 6.305754 5.195478 4.257332 1.427017 2.791367 24 C 5.521169 4.938336 3.753446 2.446555 2.417678 25 C 4.140534 3.761284 2.479084 3.709155 1.398279 26 C 3.835225 6.192010 5.722827 10.258404 6.734903 27 C 4.828151 7.187973 6.530392 10.534597 7.363234 28 C 6.071599 8.466952 7.874992 11.877490 8.739431 29 C 6.522905 8.911622 8.507896 12.899061 9.517991 30 C 5.829130 8.135019 7.910536 12.682446 9.047151 31 C 4.500064 6.781964 6.560208 11.426553 7.714735 32 H 7.059078 8.501025 7.732373 10.104236 8.038258 33 H 5.474202 7.182813 7.017728 11.440540 8.010865 34 H 2.470607 4.214446 3.203803 7.088412 3.802999 35 H 2.117625 4.259869 4.326763 9.774130 5.691204 36 H 3.478434 1.076107 2.207416 6.598726 2.934283 37 H 4.825372 2.718525 2.721963 4.570572 2.155799 38 H 6.851482 5.050293 4.634634 2.667511 3.396655 39 H 6.157527 5.876033 4.619402 2.667716 3.397220 40 H 3.756287 4.032599 2.677010 4.580308 2.144386 41 H 4.848021 7.102751 6.268854 9.801705 6.920719 42 H 7.580101 9.971384 9.579906 13.921387 10.586448 43 H 6.474545 8.684544 8.601582 13.555196 9.809010 44 H 3.044647 4.662560 4.599624 9.535516 5.744056 45 H 2.631683 3.929756 3.455134 7.854405 4.314497 46 H 2.745162 4.782461 4.140530 8.473133 5.014440 47 H 2.699103 4.526538 4.395809 9.382154 5.560852 48 H 3.427872 5.713635 5.374995 10.150564 6.475074 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782773 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015553 9.053926 8.999724 7.885258 6.674643 27 C 8.706739 9.619109 9.369610 8.139333 7.047026 28 C 10.083724 11.000597 10.733167 9.484549 8.413120 29 C 10.820423 11.834051 11.694414 10.505355 9.356629 30 C 10.279598 11.387082 11.407792 10.316705 9.085845 31 C 8.923599 10.050467 10.126590 9.085140 7.826142 32 H 8.965303 9.528981 9.243465 8.345610 7.704819 33 H 8.978238 10.028590 10.214844 9.380536 8.252778 34 H 5.149405 6.027763 5.844303 4.703579 3.518136 35 H 6.802448 8.064189 8.377853 7.511515 6.139681 36 H 2.909872 4.235159 5.267305 5.289003 4.294262 37 H 1.080596 2.125994 3.378671 3.863240 3.393426 38 H 2.140089 1.080150 2.152043 3.399720 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136478 1.079651 41 H 8.286560 9.087266 8.705628 7.418932 6.424052 42 H 11.894987 12.899955 12.734554 11.526087 10.397073 43 H 10.990433 12.148130 12.253612 11.212490 9.951794 44 H 6.707910 7.877681 8.206725 7.445662 6.197827 45 H 5.310343 6.355910 6.568165 5.796803 4.631025 46 H 6.362806 7.338517 7.212640 6.061687 4.841982 47 H 6.749263 7.894684 8.044679 7.085006 5.784433 48 H 7.780737 8.868356 8.852760 7.736712 6.467169 26 27 28 29 30 26 C 0.000000 27 C 1.391072 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390003 2.373277 2.711019 2.385951 1.380404 32 H 5.139033 5.138070 5.713497 6.260377 6.255917 33 H 3.393445 4.306831 4.736413 4.447862 3.557555 34 H 3.181755 3.591552 4.973208 5.854979 5.614919 35 H 2.709641 3.938198 4.876653 4.949766 4.038842 36 H 7.234993 8.256651 9.528896 9.938484 9.113447 37 H 8.326185 9.154259 10.513609 11.135685 10.472658 38 H 10.034522 10.646535 12.028929 12.830320 12.335210 39 H 8.101320 8.173140 9.470047 10.584996 10.536389 40 H 5.845888 6.097988 7.446192 8.444982 8.270410 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140641 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898798 4.197546 5.176108 5.236884 4.263342 45 H 3.443766 4.433338 5.668863 6.124764 5.451778 46 H 3.360048 3.611780 4.716678 5.485289 5.324364 47 H 3.995972 4.611115 5.522661 5.913016 5.448153 48 H 2.664148 3.038905 3.795326 4.214937 3.949907 31 32 33 34 35 31 C 0.000000 32 H 5.718160 0.000000 33 H 2.931710 4.152732 0.000000 34 H 4.416221 5.387803 5.245913 0.000000 35 H 2.804193 7.004723 4.399327 3.488919 0.000000 36 H 7.763592 9.348405 8.016941 5.250811 5.199753 37 H 9.098575 9.413985 9.050741 5.696924 6.828774 38 H 10.984050 10.350187 10.832946 7.057753 8.936614 39 H 9.377574 8.350038 9.753053 4.964113 8.038103 40 H 7.067462 7.169762 7.724870 2.691338 5.585032 41 H 3.358316 5.064832 5.006072 3.154309 4.414028 42 H 3.376734 6.944020 5.221625 6.904316 5.947109 43 H 2.129375 6.934680 3.784779 6.532455 4.530394 44 H 2.971873 5.153341 2.541459 3.533681 2.451238 45 H 4.131010 4.682109 3.705329 2.395318 3.255531 46 H 4.353276 7.438472 6.391716 2.553095 3.054028 47 H 4.500957 8.579770 6.691605 3.837538 2.508616 48 H 3.199584 7.595495 5.774706 3.652747 2.478192 36 37 38 39 40 36 H 0.000000 37 H 2.263708 0.000000 38 H 4.686251 2.449371 0.000000 39 H 6.303971 4.943486 4.291451 0.000000 40 H 4.768677 4.285771 4.942301 2.466038 0.000000 41 H 8.176005 8.844861 10.138390 7.348763 5.423021 42 H 10.993687 12.213692 13.900997 11.567018 9.466502 43 H 9.610210 11.098922 13.062577 11.485931 9.182606 44 H 5.522587 6.719298 8.685077 7.983323 5.777389 45 H 4.826393 5.502861 7.206452 6.318681 4.272442 46 H 5.800080 6.802260 8.358603 6.287246 3.970719 47 H 5.429711 6.936737 8.818393 7.499583 5.132884 48 H 6.718224 8.072458 9.857066 7.990483 5.625062 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517424 0.000000 44 H 4.657503 6.246349 4.715466 0.000000 45 H 4.478289 7.181648 6.118512 1.767102 0.000000 46 H 3.371596 6.436961 6.187941 4.651610 4.331812 47 H 4.720296 6.816465 6.074750 4.766778 4.906349 48 H 3.315854 5.104038 4.705322 4.427657 4.776916 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389123 0.0704131 0.0657429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6406710736 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6008192298 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= 0.000022 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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1665. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2237 256. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1665. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3007 1519. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 A.U. after 3 cycles NFock= 3 Conv=0.93D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000049 0.000005612 0.000002220 2 9 0.000002972 0.000004183 0.000001950 3 9 -0.000002623 -0.000002453 -0.000001322 4 8 -0.000001024 -0.000001341 -0.000000752 5 7 0.000004502 -0.000001275 0.000000170 6 7 0.000004143 -0.000003507 -0.000000613 7 7 0.000007497 -0.000002734 0.000000325 8 7 -0.000001395 0.000001237 0.000000443 9 7 -0.000003596 -0.000007431 -0.000003296 10 6 0.000006453 -0.000004687 -0.000001763 11 6 0.000006482 -0.000001534 0.000000213 12 6 0.000003302 0.000000788 0.000000657 13 6 0.000000066 0.000000848 0.000000215 14 6 -0.000001049 0.000003222 0.000000929 15 6 -0.000004032 0.000003343 0.000000733 16 6 -0.000000864 0.000003284 0.000001030 17 6 -0.000000128 0.000003956 0.000001503 18 6 -0.000001127 0.000001686 0.000000614 19 6 -0.000003091 -0.000005969 -0.000002516 20 6 -0.000001678 -0.000000245 -0.000000337 21 6 -0.000000841 -0.000000051 -0.000000225 22 6 -0.000001552 -0.000001872 -0.000000817 23 6 -0.000002731 -0.000003939 -0.000001862 24 6 -0.000003306 -0.000004170 -0.000002142 25 6 -0.000003111 -0.000002224 -0.000001280 26 6 -0.000000020 0.000000959 0.000000294 27 6 -0.000001459 -0.000000774 -0.000000270 28 6 -0.000001361 -0.000000640 -0.000000537 29 6 -0.000000152 0.000001049 0.000000430 30 6 0.000001322 0.000002687 0.000001439 31 6 0.000001665 0.000002493 0.000001178 32 1 0.000006533 -0.000006677 -0.000001722 33 1 0.000006844 0.000000929 0.000001176 34 1 -0.000001340 -0.000001229 -0.000000532 35 1 -0.000000076 0.000004708 0.000001830 36 1 0.000000122 0.000004822 0.000001791 37 1 0.000000157 0.000001466 0.000000603 38 1 -0.000000783 -0.000001761 -0.000000781 39 1 -0.000004363 -0.000005802 -0.000002768 40 1 -0.000003464 -0.000002486 -0.000001399 41 1 -0.000002214 -0.000002314 -0.000001135 42 1 -0.000000160 0.000001058 0.000000372 43 1 0.000002444 0.000004144 0.000001868 44 1 0.000004145 0.000002332 0.000001413 45 1 0.000003054 0.000000054 0.000000411 46 1 -0.000005005 0.000001753 0.000000064 47 1 -0.000004985 0.000005010 0.000001330 48 1 -0.000004223 0.000003494 0.000000867 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007497 RMS 0.000002783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000375 RMS 0.000000098 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= 3.23D-11 DEPred=-2.29D-11 R=-1.41D+00 Trust test=-1.41D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 ITU= -1 0 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-2.04958217D-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: 0.33467 0.66533 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002630 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 0.00000 -0.00000 0.00000 0.00000 3.27146 R2 3.23498 0.00000 -0.00000 -0.00000 -0.00000 3.23498 R3 2.56207 -0.00000 -0.00000 -0.00000 -0.00000 2.56207 R4 2.53989 0.00000 0.00000 0.00000 0.00000 2.53989 R5 2.65512 0.00000 0.00000 -0.00000 0.00000 2.65512 R6 1.83791 0.00000 0.00000 -0.00000 0.00000 1.83791 R7 2.54863 -0.00000 0.00000 -0.00000 -0.00000 2.54863 R8 2.53712 -0.00000 -0.00000 -0.00000 -0.00000 2.53712 R9 2.72579 -0.00000 -0.00000 -0.00000 -0.00000 2.72579 R10 2.49241 0.00000 0.00000 0.00000 0.00000 2.49241 R11 2.56234 -0.00000 -0.00000 -0.00000 -0.00000 2.56234 R12 2.49187 0.00000 0.00000 0.00000 0.00000 2.49187 R13 2.45953 0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60092 -0.00000 0.00000 -0.00000 0.00000 2.60092 R15 2.19096 0.00000 0.00000 -0.00000 0.00000 2.19096 R16 2.03606 -0.00000 -0.00000 0.00000 -0.00000 2.03606 R17 2.03570 -0.00000 -0.00000 0.00000 -0.00000 2.03570 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 -0.00000 -0.00000 0.00000 -0.00000 2.05280 R20 2.05480 -0.00000 -0.00000 -0.00000 -0.00000 2.05480 R21 2.94839 -0.00000 -0.00000 0.00000 -0.00000 2.94839 R22 2.86644 -0.00000 -0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05907 -0.00000 -0.00000 0.00000 -0.00000 2.05907 R26 2.05670 0.00000 0.00000 -0.00000 0.00000 2.05670 R27 2.05669 0.00000 -0.00000 0.00000 0.00000 2.05669 R28 2.05700 -0.00000 -0.00000 0.00000 -0.00000 2.05700 R29 2.58397 -0.00000 -0.00000 0.00000 -0.00000 2.58397 R30 2.03355 -0.00000 -0.00000 0.00000 -0.00000 2.03355 R31 2.77040 -0.00000 0.00000 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-3.14052 D97 0.00095 0.00000 0.00000 -0.00000 0.00000 0.00095 D98 -3.13370 -0.00000 0.00000 -0.00000 0.00000 -3.13370 D99 3.14001 0.00000 0.00000 0.00000 0.00000 3.14001 D100 0.00536 -0.00000 0.00000 0.00000 0.00000 0.00536 D101 3.13376 -0.00000 -0.00000 0.00000 -0.00000 3.13376 D102 -0.00917 -0.00000 -0.00000 0.00000 -0.00000 -0.00917 D103 -0.00150 -0.00000 -0.00000 -0.00000 -0.00000 -0.00150 D104 3.13875 0.00000 0.00000 -0.00000 0.00000 3.13876 D105 0.02865 0.00000 0.00000 -0.00000 0.00000 0.02865 D106 -3.13394 0.00000 0.00000 -0.00000 0.00000 -3.13394 D107 -3.11940 -0.00000 -0.00000 0.00000 -0.00000 -3.11940 D108 0.00120 0.00000 0.00000 0.00000 0.00000 0.00120 D109 3.14133 0.00000 0.00000 -0.00000 0.00000 3.14133 D110 -0.00129 0.00000 -0.00000 0.00000 -0.00000 -0.00129 D111 0.00109 -0.00000 -0.00000 0.00000 -0.00000 0.00109 D112 -3.14153 -0.00000 -0.00000 0.00000 -0.00000 -3.14153 D113 -3.13827 -0.00000 -0.00000 0.00000 -0.00000 -3.13827 D114 -0.00100 -0.00000 -0.00000 0.00000 -0.00000 -0.00100 D115 0.00435 0.00000 0.00000 -0.00000 0.00000 0.00435 D116 -3.14157 0.00000 0.00000 -0.00000 0.00000 -3.14157 D117 -0.00453 -0.00000 -0.00000 0.00000 -0.00000 -0.00453 D118 3.13423 0.00000 -0.00000 -0.00000 -0.00000 3.13423 D119 3.14144 -0.00000 -0.00000 0.00000 -0.00000 3.14144 D120 -0.00298 0.00000 0.00000 -0.00000 0.00000 -0.00298 D121 3.12265 0.00000 0.00000 -0.00000 0.00000 3.12265 D122 0.00187 0.00000 0.00000 -0.00000 0.00000 0.00187 D123 -0.01617 0.00000 0.00000 -0.00000 0.00000 -0.01617 D124 -3.13695 -0.00000 -0.00000 0.00000 -0.00000 -3.13695 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=-4.592861D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902570 8.103141 6.706891 2 9 0 -1.698133 11.030777 3.033322 3 9 0 2.321043 9.169914 -0.074341 4 8 0 1.177342 8.315338 4.492184 5 7 0 1.079678 11.286613 4.980818 6 7 0 2.365400 11.070304 5.325868 7 7 0 2.158771 13.024913 4.211948 8 7 0 -0.480472 7.326292 6.511771 9 7 0 3.576959 4.014972 12.028678 10 6 0 2.968354 12.140014 4.844473 11 6 0 0.977441 12.448235 4.315448 12 6 0 0.046917 10.313780 5.240814 13 6 0 0.063491 9.133607 4.239441 14 6 0 -1.258093 8.319206 4.395839 15 6 0 -1.262411 7.089522 3.487062 16 6 0 -1.427848 7.895335 5.824283 17 6 0 -2.170518 7.374853 8.072258 18 6 0 -0.877186 7.027852 7.795470 19 6 0 2.820681 4.525140 11.313136 20 6 0 0.069112 6.385340 8.712504 21 6 0 -0.209303 6.270900 10.078627 22 6 0 0.686415 5.659985 10.934118 23 6 0 1.889788 5.153214 10.432602 24 6 0 2.181294 5.264734 9.070411 25 6 0 1.275652 5.875390 8.223226 26 6 0 0.192687 9.629689 2.811837 27 6 0 1.221289 9.171729 1.994933 28 6 0 1.317604 9.628084 0.693554 29 6 0 0.423881 10.533473 0.153339 30 6 0 -0.604500 11.000361 0.960163 31 6 0 -0.698084 10.542390 2.259016 32 1 0 4.029021 12.289381 4.960853 33 1 0 0.037756 12.824085 3.946418 34 1 0 0.992101 7.854242 5.328242 35 1 0 -2.085126 8.974995 4.125267 36 1 0 -2.727355 7.232204 8.981978 37 1 0 -1.127451 6.672814 10.482550 38 1 0 0.464590 5.578186 11.988076 39 1 0 3.110557 4.872097 8.684010 40 1 0 1.494807 5.956505 7.169169 41 1 0 1.937705 8.464922 2.381622 42 1 0 0.534343 10.864935 -0.868190 43 1 0 -1.329098 11.713542 0.596349 44 1 0 -0.907552 10.831504 5.209364 45 1 0 0.199099 9.920988 6.243255 46 1 0 -0.411942 6.452176 3.721630 47 1 0 -2.177902 6.517993 3.627582 48 1 0 -1.197592 7.387348 2.442089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849415 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647111 4.215477 4.784506 0.000000 5 N 5.382576 3.402121 5.619256 3.012769 0.000000 6 N 6.201837 4.665793 5.725007 3.113896 1.348677 7 N 7.487706 4.499050 5.767116 4.818903 2.185701 8 N 2.551103 5.225468 7.390825 2.793795 4.523497 9 N 9.328389 12.568395 13.214909 9.002781 10.430029 10 C 7.364284 5.127063 5.782322 4.237921 2.077012 11 C 6.297088 3.288119 5.641179 4.141501 1.342585 12 C 3.966834 2.903844 5.893297 2.414969 1.442428 13 C 3.993455 2.856098 4.868940 1.405029 2.493534 14 C 2.844635 3.066384 5.789338 2.437343 3.822680 15 C 3.752978 3.991144 5.463768 2.909517 5.033117 16 C 1.731180 4.206366 7.104400 2.955996 4.301150 17 C 1.711879 6.243381 9.474357 4.990953 5.951693 18 C 2.538391 6.274984 8.760766 4.097610 5.467050 19 C 8.171609 11.458548 12.308461 7.974432 9.425862 20 C 3.975452 7.546943 9.488609 4.771181 6.242532 21 C 4.688219 8.631881 10.857702 6.108261 7.266808 22 C 6.059643 9.846525 11.669523 6.985014 8.200937 23 C 6.749051 10.107833 11.256808 6.767214 8.246018 24 C 6.283984 9.205631 9.944669 5.592340 7.362157 25 C 4.971890 7.896615 8.988679 4.459113 6.311335 26 C 5.204076 2.363748 3.615427 2.349602 2.869953 27 C 6.352215 3.613493 2.343365 2.640378 3.661734 28 C 7.503035 4.066538 1.344051 4.021512 4.603038 29 C 7.740854 3.611724 2.347415 4.930862 4.929690 30 C 6.833731 2.344130 3.602713 4.781159 4.368531 31 C 5.531119 1.355791 4.055043 3.669335 3.335043 32 H 8.283731 6.172500 6.164531 4.913730 3.115215 33 H 6.209109 2.657632 5.893460 4.682448 2.125889 34 H 4.138971 4.753356 5.717078 0.972583 3.451021 35 H 2.844842 2.359735 6.090076 3.348653 4.011425 36 H 2.442387 7.132669 10.547889 6.047983 6.851352 37 H 4.410498 8.649192 11.383127 6.625289 7.511832 38 H 6.753079 10.704940 12.721982 8.011767 9.059036 39 H 7.106782 9.642776 9.787915 5.758875 7.680112 40 H 4.915147 7.283428 7.967251 3.582056 5.776786 41 H 6.501315 4.497515 2.583741 2.248332 3.931154 42 H 8.764800 4.498138 2.587584 5.970553 5.889491 43 H 7.269767 2.557575 4.499266 5.745220 5.020761 44 H 3.696842 2.323766 6.411103 3.345478 2.051449 45 H 3.624896 3.890346 6.706622 2.569304 2.057693 46 H 4.223825 4.805377 5.409686 2.567285 5.213662 47 H 3.538358 4.576959 6.401361 3.903287 5.931511 48 H 4.648424 3.724872 4.678755 3.271753 5.180287 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850049 6.687979 0.000000 9 N 9.806796 12.012142 7.606829 0.000000 10 C 1.318929 1.355934 6.151926 10.862758 0.000000 11 C 2.201379 1.318640 5.760524 11.720552 2.082932 12 C 2.440272 3.587302 3.289157 9.910160 3.467998 13 C 3.198422 4.419640 2.953940 9.960777 4.224071 14 C 4.643619 5.818286 2.463278 10.008215 5.715129 15 C 5.691120 6.889036 3.133106 10.287446 6.726768 16 C 4.971678 6.463438 1.301527 8.865654 6.189017 17 C 6.463248 8.097402 2.300812 7.744389 7.715786 18 C 5.740620 7.617309 1.376348 6.843749 7.044910 19 C 8.882221 11.095545 6.465073 1.159408 9.992583 20 C 6.220220 8.288884 2.455740 5.377792 7.515553 21 C 7.228561 9.254317 3.729590 4.819511 8.481767 22 C 7.971387 10.079561 4.867787 3.501339 9.180511 23 C 7.830511 10.036560 5.070830 2.586426 9.011430 24 C 6.910871 9.155629 4.228671 3.501590 8.108482 25 C 6.047261 8.245358 2.849240 4.820646 7.316196 26 C 3.621658 4.165735 4.410022 11.310548 4.258834 27 C 4.001088 4.543243 5.167538 11.524642 4.470216 28 C 4.963487 4.962369 6.510220 12.848998 5.124929 29 C 5.550922 5.068474 7.178685 13.908862 5.573335 30 C 5.280585 4.723197 6.658417 13.740171 5.399256 31 C 4.366830 4.258930 5.336343 12.503178 4.762327 32 H 2.094521 2.144691 6.882814 10.891481 1.077437 33 H 3.224369 2.146985 6.088951 12.467933 3.140519 34 H 3.497001 5.416924 1.961617 8.143546 4.744202 35 H 5.063491 5.866857 3.314896 10.914437 6.006019 36 H 7.350803 8.954490 3.340548 7.705669 8.581762 37 H 7.624258 9.511512 4.075869 5.620152 8.857415 38 H 8.840896 10.899180 5.825713 3.483120 10.017857 39 H 7.088735 9.347387 4.861809 3.484106 8.221003 40 H 5.505146 7.690798 2.492030 5.632028 6.768406 41 H 3.954684 4.918585 4.919572 10.749647 4.542486 42 H 6.462298 5.754310 8.247161 14.916726 6.339145 43 H 6.035844 5.192060 7.413524 14.629953 6.057766 44 H 3.283719 3.899772 3.763665 10.633860 4.107066 45 H 2.618279 4.195339 2.695619 8.930961 3.814373 46 H 5.622661 7.074592 2.924664 9.531964 6.711086 47 H 6.652015 7.841443 3.442842 10.486274 7.718283 48 H 5.880073 6.795565 4.132832 11.228176 6.761241 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439162 1.547847 0.000000 14 C 4.696057 2.528905 1.560222 0.000000 15 C 5.866767 3.896899 2.549975 1.529057 0.000000 16 C 5.365715 2.892101 2.503824 1.499645 2.477762 17 C 7.054252 4.644500 4.772263 3.903892 4.682958 18 C 6.703040 4.263514 4.238445 3.656525 4.326035 19 C 10.730359 8.836018 8.881285 8.881460 9.192123 20 C 7.544392 5.242686 5.249885 4.912729 5.438204 21 C 8.531240 6.309909 6.508886 6.131035 6.725169 22 C 9.485347 7.381088 7.567878 7.321315 7.829440 23 C 9.563958 7.548661 7.585126 7.508340 7.869318 24 C 8.698368 6.686870 6.541524 6.558262 6.809019 25 C 7.652578 5.486700 5.287329 5.200095 5.508823 26 C 3.289511 2.527679 1.516853 2.516186 3.004278 27 C 4.022405 3.635818 2.525820 3.555064 3.568025 28 C 4.602942 4.770995 3.793498 4.696200 4.572140 29 C 4.614747 5.106150 4.334252 5.072556 5.081151 30 C 3.982061 4.384029 3.832056 4.406773 4.702418 31 C 3.266273 3.081949 2.546910 3.134034 3.707945 32 H 3.123128 4.454047 5.119060 6.635895 7.563719 33 H 1.077244 2.824390 3.702182 4.709049 5.898022 34 H 4.704331 2.636350 1.919525 2.479705 3.009578 35 H 4.634531 2.753615 2.157486 1.089612 2.153875 36 H 7.918901 5.584711 5.822011 4.936899 5.688631 37 H 8.707422 6.489343 6.815442 6.306800 7.009188 38 H 10.311634 8.253837 8.534824 8.253658 8.805333 39 H 9.001799 7.131157 6.870173 7.025388 7.144795 40 H 7.110129 4.980037 4.552575 4.566417 4.737497 41 H 4.530847 3.894654 2.722372 3.780400 3.654376 42 H 5.438132 6.153153 5.413603 6.115846 6.037408 43 H 4.437521 5.042202 4.676269 5.095359 5.453644 44 H 2.639338 1.086296 2.183238 2.663896 4.134571 45 H 3.272496 1.087351 2.157227 2.846412 4.213052 46 H 6.183504 4.174979 2.772046 2.157853 1.088361 47 H 6.752564 4.686185 3.498521 2.163478 1.088354 48 H 5.818317 4.236232 2.805392 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715940 6.598199 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714136 3.015061 2.496367 3.708436 1.398893 22 C 5.964672 4.392389 3.763910 2.446757 2.417182 23 C 6.305755 5.195478 4.257333 1.427018 2.791368 24 C 5.521170 4.938338 3.753446 2.446555 2.417678 25 C 4.140534 3.761286 2.479084 3.709155 1.398279 26 C 3.835225 6.192015 5.722830 10.258404 6.734905 27 C 4.828150 7.187976 6.530393 10.534598 7.363236 28 C 6.071598 8.466954 7.874993 11.877492 8.739433 29 C 6.522904 8.911625 8.507898 12.899062 9.517992 30 C 5.829130 8.135024 7.910538 12.682445 9.047152 31 C 4.500065 6.781971 6.560211 11.426552 7.714736 32 H 7.059078 8.501042 7.732374 10.104208 8.038250 33 H 5.474208 7.182838 7.017738 11.440529 8.010868 34 H 2.470607 4.214451 3.203806 7.088413 3.803001 35 H 2.117625 4.259869 4.326763 9.774130 5.691204 36 H 3.478433 1.076107 2.207416 6.598727 2.934284 37 H 4.825376 2.718521 2.721964 4.570572 2.155799 38 H 6.851484 5.050291 4.634634 2.667511 3.396655 39 H 6.157526 5.876035 4.619403 2.667716 3.397221 40 H 3.756287 4.032603 2.677011 4.580308 2.144386 41 H 4.848020 7.102752 6.268854 9.801708 6.920721 42 H 7.580100 9.971387 9.579907 13.921388 10.586449 43 H 6.474546 8.684550 8.601584 13.555195 9.809011 44 H 3.044655 4.662583 4.599634 9.535512 5.744061 45 H 2.631685 3.929776 3.455140 7.854397 4.314498 46 H 2.745163 4.782456 4.140535 8.473151 5.014450 47 H 2.699101 4.526522 4.395805 9.382166 5.560854 48 H 3.427872 5.713628 5.374997 10.150578 6.475080 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015565 9.053936 8.999725 7.885248 6.674631 27 C 8.706751 9.619119 9.369612 8.139325 7.047016 28 C 10.083735 11.000607 10.733169 9.484541 8.413111 29 C 10.820434 11.834061 11.694415 10.505346 9.356620 30 C 10.279609 11.387091 11.407792 10.316695 9.085835 31 C 8.923611 10.050477 10.126589 9.085128 7.826130 32 H 8.965328 9.528997 9.243443 8.345551 7.704765 33 H 8.978266 10.028611 10.214836 9.380504 8.252747 34 H 5.149417 6.027773 5.844305 4.703569 3.518123 35 H 6.802451 8.064191 8.377854 7.511513 6.139679 36 H 2.909868 4.235157 5.267307 5.289007 4.294266 37 H 1.080595 2.125993 3.378670 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399719 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286571 9.087276 8.705630 7.418924 6.424043 42 H 11.894997 12.899965 12.734555 11.526078 10.397064 43 H 10.990445 12.148140 12.253612 11.212479 9.951783 44 H 6.707934 7.877699 8.206723 7.445641 6.197807 45 H 5.310368 6.355927 6.568160 5.796775 4.630995 46 H 6.362808 7.338524 7.212656 6.061711 4.842006 47 H 6.749252 7.894678 8.044689 7.085028 5.784455 48 H 7.780738 8.868361 8.852772 7.736731 6.467186 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390002 2.373276 2.711019 2.385951 1.380404 32 H 5.139036 5.138073 5.713504 6.260387 6.255926 33 H 3.393442 4.306825 4.736407 4.447858 3.557553 34 H 3.181755 3.591552 4.973208 5.854978 5.614919 35 H 2.709641 3.938198 4.876653 4.949766 4.038842 36 H 7.235000 8.256654 9.528898 9.938487 9.113454 37 H 8.326207 9.154278 10.513628 11.135705 10.472679 38 H 10.034538 10.646551 12.028945 12.830336 12.335226 39 H 8.101300 8.173122 9.470031 10.584979 10.536370 40 H 5.845864 6.097966 7.446172 8.444962 8.270388 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140641 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898797 4.197545 5.176106 5.236881 4.263340 45 H 3.443766 4.433340 5.668865 6.124765 5.451778 46 H 3.360043 3.611772 4.716669 5.485279 5.324356 47 H 3.995971 4.611112 5.522658 5.913013 5.448151 48 H 2.664147 3.038905 3.795323 4.214932 3.949902 31 32 33 34 35 31 C 0.000000 32 H 5.718166 0.000000 33 H 2.931709 4.152732 0.000000 34 H 4.416221 5.387793 5.245908 0.000000 35 H 2.804194 7.004723 4.399330 3.488919 0.000000 36 H 7.763600 9.348428 8.016972 5.250816 5.199752 37 H 9.098598 9.414041 9.050794 5.696944 6.828780 38 H 10.984067 10.350225 10.832982 7.057768 8.936617 39 H 9.377554 8.349945 9.753000 4.964094 8.038099 40 H 7.067439 7.169673 7.724815 2.691306 5.585028 41 H 3.358316 5.064832 5.006066 3.154309 4.414028 42 H 3.376734 6.944031 5.221620 6.904316 5.947109 43 H 2.129375 6.934690 3.784780 6.532454 4.530395 44 H 2.971871 5.153341 2.541461 3.533681 2.451238 45 H 4.131009 4.682109 3.705330 2.395316 3.255528 46 H 4.353270 7.438467 6.391712 2.553101 3.054028 47 H 4.500956 8.579768 6.691607 3.837541 2.508617 48 H 3.199579 7.595497 5.774703 3.652755 2.478191 36 37 38 39 40 36 H 0.000000 37 H 2.263698 0.000000 38 H 4.686247 2.449370 0.000000 39 H 6.303976 4.943485 4.291451 0.000000 40 H 4.768683 4.285771 4.942301 2.466037 0.000000 41 H 8.176006 8.844879 10.138405 7.348747 5.422999 42 H 10.993690 12.213712 13.901012 11.567001 9.466483 43 H 9.610217 11.098945 13.062593 11.485912 9.182585 44 H 5.522613 6.719341 8.685105 7.983289 5.777350 45 H 4.826416 5.502908 7.206481 6.318637 4.272387 46 H 5.800073 6.802255 8.358606 6.287278 3.970756 47 H 5.429691 6.936714 8.818381 7.499616 5.132922 48 H 6.718214 8.072453 9.857067 7.990508 5.625087 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517424 0.000000 44 H 4.657502 6.246347 4.715464 0.000000 45 H 4.478291 7.181649 6.118512 1.767101 0.000000 46 H 3.371588 6.436951 6.187934 4.651612 4.331815 47 H 4.720293 6.816462 6.074749 4.766781 4.906348 48 H 3.315856 5.104033 4.705316 4.427656 4.776917 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389120 0.0704132 0.0657428 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6403918751 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6005400382 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= -0.000011 -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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1665. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2184 1230. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1665. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2230 264. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000150 0.000005659 0.000002161 2 9 0.000002841 0.000004289 0.000002021 3 9 -0.000002776 -0.000002363 -0.000001211 4 8 -0.000001064 -0.000001323 -0.000000634 5 7 0.000004772 -0.000001228 0.000000081 6 7 0.000004737 -0.000003643 -0.000000745 7 7 0.000007232 -0.000003007 -0.000000161 8 7 -0.000001470 0.000001247 0.000000304 9 7 -0.000003628 -0.000007433 -0.000003303 10 6 0.000006186 -0.000004888 -0.000001118 11 6 0.000006368 -0.000000781 0.000000268 12 6 0.000003048 0.000000511 0.000000624 13 6 0.000000277 0.000000710 0.000000383 14 6 -0.000001143 0.000003135 0.000001110 15 6 -0.000004024 0.000003367 0.000000798 16 6 -0.000000935 0.000003190 0.000001063 17 6 -0.000000250 0.000004017 0.000001517 18 6 -0.000001075 0.000001666 0.000000555 19 6 -0.000003159 -0.000005902 -0.000002608 20 6 -0.000001620 -0.000000252 -0.000000304 21 6 -0.000000861 -0.000000031 -0.000000143 22 6 -0.000001419 -0.000001857 -0.000000866 23 6 -0.000002702 -0.000003950 -0.000001919 24 6 -0.000003437 -0.000004202 -0.000002091 25 6 -0.000002914 -0.000002364 -0.000001230 26 6 0.000000228 0.000000797 0.000000366 27 6 -0.000001209 -0.000000844 -0.000000564 28 6 -0.000001326 -0.000000728 -0.000000450 29 6 -0.000000024 0.000000997 0.000000415 30 6 0.000001394 0.000002751 0.000001129 31 6 0.000001383 0.000002670 0.000001183 32 1 0.000006546 -0.000006654 -0.000001752 33 1 0.000006834 0.000000870 0.000001195 34 1 -0.000001328 -0.000001158 -0.000000637 35 1 -0.000000110 0.000004742 0.000001804 36 1 0.000000116 0.000004816 0.000001877 37 1 0.000000160 0.000001562 0.000000622 38 1 -0.000000777 -0.000001699 -0.000000751 39 1 -0.000004430 -0.000005836 -0.000002772 40 1 -0.000003507 -0.000002529 -0.000001402 41 1 -0.000002294 -0.000002233 -0.000001133 42 1 -0.000000177 0.000001063 0.000000403 43 1 0.000002407 0.000004151 0.000001899 44 1 0.000004047 0.000002352 0.000001396 45 1 0.000003120 0.000000066 0.000000423 46 1 -0.000005018 0.000001760 0.000000059 47 1 -0.000004960 0.000005028 0.000001319 48 1 -0.000004208 0.000003491 0.000000818 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007433 RMS 0.000002782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000143 RMS 0.000000037 Search for a local minimum. Step number 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= -5.46D-12 DEPred=-4.59D-11 R= 1.19D-01 Trust test= 1.19D-01 RLast= 7.12D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 ITU= 0 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-2.87567791D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70708 0.29292 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000851 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 -0.00000 -0.00000 -0.00000 -0.00000 3.27146 R2 3.23498 0.00000 0.00000 0.00000 0.00000 3.23498 R3 2.56207 0.00000 0.00000 -0.00000 0.00000 2.56207 R4 2.53989 -0.00000 -0.00000 -0.00000 -0.00000 2.53989 R5 2.65512 -0.00000 -0.00000 -0.00000 -0.00000 2.65512 R6 1.83791 -0.00000 -0.00000 0.00000 0.00000 1.83791 R7 2.54863 0.00000 0.00000 0.00000 0.00000 2.54863 R8 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R9 2.72579 0.00000 0.00000 -0.00000 0.00000 2.72579 R10 2.49241 -0.00000 -0.00000 -0.00000 -0.00000 2.49241 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49187 -0.00000 -0.00000 -0.00000 -0.00000 2.49187 R13 2.45953 0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60092 0.00000 -0.00000 0.00000 -0.00000 2.60092 R15 2.19096 0.00000 -0.00000 0.00000 0.00000 2.19096 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92501 0.00000 -0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05480 0.00000 0.00000 0.00000 0.00000 2.05480 R21 2.94839 -0.00000 0.00000 -0.00000 0.00000 2.94839 R22 2.86644 0.00000 0.00000 -0.00000 0.00000 2.86644 R23 2.88950 0.00000 -0.00000 0.00000 -0.00000 2.88950 R24 2.83392 -0.00000 -0.00000 -0.00000 -0.00000 2.83392 R25 2.05907 0.00000 0.00000 -0.00000 -0.00000 2.05907 R26 2.05670 0.00000 -0.00000 0.00000 0.00000 2.05670 R27 2.05669 -0.00000 -0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58397 -0.00000 0.00000 -0.00000 -0.00000 2.58397 R30 2.03355 0.00000 0.00000 -0.00000 0.00000 2.03355 R31 2.77040 -0.00000 -0.00000 -0.00000 -0.00000 2.77040 R32 2.69667 0.00000 -0.00000 0.00000 0.00000 2.69667 R33 2.64352 -0.00000 -0.00000 -0.00000 -0.00000 2.64352 R34 2.64236 -0.00000 0.00000 -0.00000 -0.00000 2.64236 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64321 0.00000 -0.00000 0.00000 0.00000 2.64321 R38 2.04119 0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64087 0.00000 0.00000 0.00000 0.00000 2.64087 R40 2.61221 -0.00000 -0.00000 0.00000 -0.00000 2.61221 R41 2.04143 -0.00000 -0.00000 0.00000 0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62874 0.00000 0.00000 -0.00000 -0.00000 2.62874 R44 2.62672 0.00000 0.00000 -0.00000 0.00000 2.62672 R45 2.61242 -0.00000 -0.00000 0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 -0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 -0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 -0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 -0.00000 0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85433 -0.00000 0.00000 -0.00000 0.00000 1.85433 A3 1.91575 0.00000 0.00000 -0.00000 0.00000 1.91575 A4 2.12737 0.00000 0.00000 0.00000 0.00000 2.12737 A5 2.23743 -0.00000 -0.00000 0.00000 -0.00000 2.23743 A6 1.78478 -0.00000 -0.00000 0.00000 -0.00000 1.78478 A7 1.78531 0.00000 0.00000 0.00000 0.00000 1.78531 A8 1.95806 0.00000 -0.00000 0.00000 0.00000 1.95806 A9 2.01154 0.00000 0.00000 -0.00000 -0.00000 2.01154 A10 2.12122 -0.00000 0.00000 -0.00000 -0.00000 2.12122 A11 2.15040 -0.00000 -0.00000 0.00000 0.00000 2.15040 A12 1.92736 -0.00000 -0.00000 -0.00000 -0.00000 1.92736 A13 2.13894 0.00000 -0.00000 0.00000 -0.00000 2.13894 A14 2.21680 0.00000 0.00000 -0.00000 0.00000 2.21680 A15 1.97138 0.00000 0.00000 -0.00000 0.00000 1.97138 A16 1.87805 -0.00000 -0.00000 -0.00000 -0.00000 1.87805 A17 1.88557 -0.00000 -0.00000 0.00000 0.00000 1.88557 A18 1.93271 -0.00000 -0.00000 0.00000 0.00000 1.93271 A19 1.89600 -0.00000 -0.00000 0.00000 -0.00000 1.89600 A20 1.89845 0.00000 0.00000 -0.00000 0.00000 1.89846 A21 1.91363 0.00000 -0.00000 -0.00000 -0.00000 1.91363 A22 1.92781 0.00000 0.00000 -0.00000 -0.00000 1.92781 A23 1.86737 -0.00000 0.00000 -0.00000 0.00000 1.86737 A24 1.90082 -0.00000 -0.00000 0.00000 -0.00000 1.90082 A25 1.93953 0.00000 0.00000 0.00000 0.00000 1.93953 A26 1.91474 0.00000 0.00000 0.00000 0.00000 1.91474 A27 1.94185 0.00000 -0.00000 0.00000 0.00000 1.94185 A28 1.91654 -0.00000 -0.00000 -0.00000 -0.00000 1.91654 A29 1.87956 -0.00000 -0.00000 -0.00000 -0.00000 1.87956 A30 1.91611 0.00000 0.00000 0.00000 0.00000 1.91611 A31 1.91165 -0.00000 0.00000 0.00000 0.00000 1.91165 A32 1.89729 0.00000 0.00000 0.00000 0.00000 1.89729 A33 1.91840 -0.00000 0.00000 -0.00000 0.00000 1.91840 A34 1.92619 -0.00000 -0.00000 -0.00000 -0.00000 1.92619 A35 1.92875 0.00000 0.00000 -0.00000 0.00000 1.92875 A36 1.89860 0.00000 -0.00000 0.00000 -0.00000 1.89860 A37 1.89715 -0.00000 -0.00000 0.00000 -0.00000 1.89715 A38 1.89412 0.00000 0.00000 0.00000 0.00000 1.89412 A39 1.98586 -0.00000 0.00000 -0.00000 -0.00000 1.98586 A40 2.15092 0.00000 0.00000 0.00000 0.00000 2.15092 A41 2.14637 -0.00000 -0.00000 -0.00000 -0.00000 2.14637 A42 1.92942 -0.00000 -0.00000 0.00000 -0.00000 1.92942 A43 2.10526 0.00000 0.00000 -0.00000 0.00000 2.10526 A44 2.24839 -0.00000 -0.00000 0.00000 -0.00000 2.24839 A45 1.98930 -0.00000 0.00000 -0.00000 0.00000 1.98930 A46 2.08563 0.00000 -0.00000 -0.00000 -0.00000 2.08563 A47 2.20822 0.00000 -0.00000 0.00000 0.00000 2.20822 A48 2.11560 -0.00000 -0.00000 0.00000 0.00000 2.11560 A49 2.09200 -0.00000 -0.00000 -0.00000 -0.00000 2.09200 A50 2.07558 0.00000 0.00000 -0.00000 0.00000 2.07558 A51 2.10834 -0.00000 -0.00000 0.00000 -0.00000 2.10834 A52 2.09869 0.00000 -0.00000 0.00000 -0.00000 2.09869 A53 2.07607 -0.00000 0.00000 -0.00000 0.00000 2.07607 A54 2.08995 -0.00000 -0.00000 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2.06839 A73 2.07459 -0.00000 -0.00000 0.00000 0.00000 2.07459 A74 2.14020 0.00000 0.00000 -0.00000 -0.00000 2.14020 A75 2.06263 0.00000 -0.00000 0.00000 0.00000 2.06263 A76 2.09992 -0.00000 0.00000 -0.00000 -0.00000 2.09992 A77 2.12063 -0.00000 0.00000 -0.00000 -0.00000 2.12063 A78 2.07782 -0.00000 0.00000 -0.00000 -0.00000 2.07782 A79 2.12174 0.00000 0.00000 -0.00000 0.00000 2.12174 A80 2.08362 -0.00000 -0.00000 0.00000 -0.00000 2.08362 A81 2.07383 0.00000 0.00000 -0.00000 0.00000 2.07383 A82 2.05767 0.00000 -0.00000 -0.00000 -0.00000 2.05767 A83 2.15150 -0.00000 -0.00000 0.00000 -0.00000 2.15150 A84 3.14146 0.00000 -0.00000 0.00000 0.00000 3.14146 A85 3.14147 0.00000 0.00000 -0.00000 0.00000 3.14147 D1 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D2 3.13292 0.00000 0.00000 -0.00000 0.00000 3.13292 D3 0.00533 -0.00000 -0.00000 -0.00000 -0.00000 0.00533 D4 -3.12095 -0.00000 0.00000 0.00000 0.00000 -3.12095 D5 1.24345 -0.00000 0.00000 0.00000 0.00000 1.24345 D6 -0.85139 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-5.675254D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902566 8.103150 6.706893 2 9 0 -1.698135 11.030774 3.033318 3 9 0 2.321049 9.169916 -0.074337 4 8 0 1.177344 8.315342 4.492186 5 7 0 1.079673 11.286617 4.980818 6 7 0 2.365394 11.070312 5.325871 7 7 0 2.158763 13.024919 4.211950 8 7 0 -0.480471 7.326290 6.511770 9 7 0 3.576956 4.014960 12.028673 10 6 0 2.968347 12.140022 4.844475 11 6 0 0.977434 12.448237 4.315446 12 6 0 0.046914 10.313781 5.240814 13 6 0 0.063491 9.133608 4.239442 14 6 0 -1.258091 8.319204 4.395839 15 6 0 -1.262406 7.089519 3.487064 16 6 0 -1.427847 7.895335 5.824283 17 6 0 -2.170515 7.374861 8.072261 18 6 0 -0.877185 7.027855 7.795471 19 6 0 2.820679 4.525131 11.313132 20 6 0 0.069112 6.385340 8.712504 21 6 0 -0.209296 6.270910 10.078629 22 6 0 0.686421 5.659993 10.934119 23 6 0 1.889787 5.153207 10.432600 24 6 0 2.181287 5.264718 9.070406 25 6 0 1.275646 5.875376 8.223222 26 6 0 0.192688 9.629689 2.811837 27 6 0 1.221292 9.171731 1.994935 28 6 0 1.317608 9.628084 0.693556 29 6 0 0.423884 10.533471 0.153339 30 6 0 -0.604499 11.000358 0.960161 31 6 0 -0.698084 10.542387 2.259014 32 1 0 4.029014 12.289391 4.960856 33 1 0 0.037749 12.824085 3.946414 34 1 0 0.992101 7.854244 5.328243 35 1 0 -2.085125 8.974992 4.125265 36 1 0 -2.727350 7.232216 8.981982 37 1 0 -1.127439 6.672835 10.482555 38 1 0 0.464601 5.578202 11.988078 39 1 0 3.110544 4.872070 8.684003 40 1 0 1.494795 5.956484 7.169163 41 1 0 1.937709 8.464925 2.381626 42 1 0 0.534347 10.864932 -0.868191 43 1 0 -1.329098 11.713537 0.596345 44 1 0 -0.907557 10.831504 5.209362 45 1 0 0.199095 9.920991 6.243255 46 1 0 -0.411936 6.452175 3.721634 47 1 0 -2.177896 6.517989 3.627583 48 1 0 -1.197585 7.387344 2.442090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849412 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647108 4.215477 4.784506 0.000000 5 N 5.382567 3.402122 5.619256 3.012769 0.000000 6 N 6.201829 4.665794 5.725008 3.113897 1.348677 7 N 7.487697 4.499050 5.767117 4.818904 2.185701 8 N 2.551103 5.225470 7.390825 2.793795 4.523500 9 N 9.328389 12.568398 13.214906 9.002780 10.430037 10 C 7.364276 5.127063 5.782321 4.237921 2.077012 11 C 6.297079 3.288119 5.641179 4.141501 1.342585 12 C 3.966827 2.903844 5.893297 2.414969 1.442428 13 C 3.993452 2.856099 4.868940 1.405029 2.493534 14 C 2.844635 3.066384 5.789338 2.437343 3.822680 15 C 3.752982 3.991144 5.463769 2.909517 5.033117 16 C 1.731180 4.206366 7.104400 2.955995 4.301149 17 C 1.711879 6.243379 9.474356 4.990951 5.951687 18 C 2.538391 6.274984 8.760765 4.097609 5.467049 19 C 8.171609 11.458551 12.308457 7.974431 9.425869 20 C 3.975452 7.546945 9.488607 4.771181 6.242534 21 C 4.688220 8.631880 10.857698 6.108257 7.266803 22 C 6.059643 9.846525 11.669519 6.985011 8.200935 23 C 6.749051 10.107835 11.256805 6.767213 8.246024 24 C 6.283983 9.205637 9.944669 5.592343 7.362171 25 C 4.971889 7.896620 8.988679 4.459117 6.311348 26 C 5.204074 2.363748 3.615427 2.349602 2.869953 27 C 6.352214 3.613493 2.343365 2.640378 3.661734 28 C 7.503034 4.066538 1.344051 4.021512 4.603038 29 C 7.740853 3.611724 2.347415 4.930862 4.929690 30 C 6.833730 2.344130 3.602713 4.781159 4.368531 31 C 5.531116 1.355791 4.055043 3.669335 3.335043 32 H 8.283723 6.172500 6.164531 4.913730 3.115215 33 H 6.209101 2.657632 5.893459 4.682447 2.125889 34 H 4.138968 4.753356 5.717077 0.972583 3.451023 35 H 2.844842 2.359735 6.090076 3.348653 4.011425 36 H 2.442387 7.132667 10.547888 6.047980 6.851344 37 H 4.410498 8.649188 11.383121 6.625282 7.511820 38 H 6.753080 10.704938 12.721976 8.011762 9.059029 39 H 7.106781 9.642784 9.787916 5.758881 7.680132 40 H 4.915146 7.283436 7.967254 3.582065 5.776807 41 H 6.501314 4.497515 2.583741 2.248332 3.931154 42 H 8.764799 4.498138 2.587584 5.970553 5.889491 43 H 7.269766 2.557575 4.499266 5.745220 5.020761 44 H 3.696834 2.323766 6.411104 3.345478 2.051449 45 H 3.624887 3.890347 6.706622 2.569304 2.057693 46 H 4.223828 4.805377 5.409688 2.567285 5.213662 47 H 3.538366 4.576959 6.401362 3.903287 5.931511 48 H 4.648428 3.724873 4.678756 3.271752 5.180287 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850052 6.687982 0.000000 9 N 9.806805 12.012152 7.606828 0.000000 10 C 1.318929 1.355934 6.151929 10.862768 0.000000 11 C 2.201379 1.318640 5.760527 11.720561 2.082932 12 C 2.440272 3.587302 3.289159 9.910166 3.467998 13 C 3.198423 4.419640 2.953941 9.960779 4.224071 14 C 4.643619 5.818287 2.463278 10.008214 5.715129 15 C 5.691121 6.889037 3.133103 10.287440 6.726768 16 C 4.971677 6.463437 1.301527 8.865654 6.189015 17 C 6.463241 8.097395 2.300812 7.744389 7.715780 18 C 5.740619 7.617308 1.376348 6.843749 7.044909 19 C 8.882228 11.095554 6.465073 1.159408 9.992592 20 C 6.220222 8.288886 2.455740 5.377792 7.515555 21 C 7.228554 9.254310 3.729590 4.819511 8.481760 22 C 7.971383 10.079558 4.867787 3.501339 9.180508 23 C 7.830518 10.036567 5.070830 2.586426 9.011437 24 C 6.910887 9.155645 4.228670 3.501590 8.108499 25 C 6.047276 8.245372 2.849240 4.820646 7.316211 26 C 3.621659 4.165736 4.410022 11.310549 4.258834 27 C 4.001089 4.543244 5.167538 11.524640 4.470216 28 C 4.963489 4.962370 6.510220 12.848996 5.124929 29 C 5.550923 5.068475 7.178685 13.908861 5.573334 30 C 5.280586 4.723198 6.658418 13.740172 5.399256 31 C 4.366831 4.258931 5.336344 12.503180 4.762327 32 H 2.094521 2.144691 6.882816 10.891492 1.077437 33 H 3.224369 2.146985 6.088954 12.467942 3.140519 34 H 3.497003 5.416926 1.961617 8.143546 4.744204 35 H 5.063491 5.866857 3.314897 10.914437 6.006019 36 H 7.350795 8.954481 3.340548 7.705669 8.581754 37 H 7.624243 9.511497 4.075868 5.620152 8.857400 38 H 8.840887 10.899172 5.825712 3.483120 10.017848 39 H 7.088759 9.347411 4.861809 3.484106 8.221029 40 H 5.505171 7.690822 2.492030 5.632028 6.768432 41 H 3.954685 4.918587 4.919571 10.749644 4.542486 42 H 6.462299 5.754311 8.247161 14.916725 6.339145 43 H 6.035845 5.192061 7.413525 14.629954 6.057766 44 H 3.283719 3.899772 3.763667 10.633867 4.107066 45 H 2.618279 4.195339 2.695623 8.930969 3.814373 46 H 5.622662 7.074593 2.924660 9.531956 6.711087 47 H 6.652016 7.841444 3.442839 10.486267 7.718283 48 H 5.880073 6.795566 4.132829 11.228170 6.761241 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439162 1.547847 0.000000 14 C 4.696057 2.528904 1.560222 0.000000 15 C 5.866767 3.896899 2.549975 1.529057 0.000000 16 C 5.365714 2.892099 2.503823 1.499645 2.477762 17 C 7.054245 4.644495 4.772261 3.903892 4.682960 18 C 6.703039 4.263514 4.238444 3.656524 4.326034 19 C 10.730367 8.836023 8.881286 8.881459 9.192117 20 C 7.544395 5.242688 5.249885 4.912728 5.438201 21 C 8.531235 6.309905 6.508883 6.131034 6.725168 22 C 9.485345 7.381087 7.567875 7.321314 7.829438 23 C 9.563964 7.548665 7.585127 7.508339 7.869313 24 C 8.698383 6.686881 6.541528 6.558261 6.809011 25 C 7.652591 5.486710 5.287334 5.200094 5.508815 26 C 3.289511 2.527679 1.516853 2.516186 3.004279 27 C 4.022404 3.635818 2.525820 3.555064 3.568025 28 C 4.602942 4.770995 3.793498 4.696200 4.572141 29 C 4.614747 5.106150 4.334252 5.072556 5.081152 30 C 3.982061 4.384030 3.832056 4.406774 4.702419 31 C 3.266273 3.081949 2.546910 3.134034 3.707946 32 H 3.123128 4.454047 5.119060 6.635895 7.563719 33 H 1.077244 2.824390 3.702182 4.709049 5.898021 34 H 4.704333 2.636351 1.919525 2.479704 3.009576 35 H 4.634530 2.753615 2.157486 1.089612 2.153875 36 H 7.918893 5.584705 5.822008 4.936899 5.688634 37 H 8.707410 6.489333 6.815436 6.306799 7.009189 38 H 10.311628 8.253833 8.534821 8.253657 8.805332 39 H 9.001820 7.131172 6.870179 7.025387 7.144785 40 H 7.110149 4.980054 4.552583 4.566417 4.737487 41 H 4.530846 3.894654 2.722372 3.780400 3.654376 42 H 5.438131 6.153153 5.413603 6.115846 6.037409 43 H 4.437520 5.042203 4.676269 5.095359 5.453645 44 H 2.639337 1.086296 2.183238 2.663896 4.134571 45 H 3.272497 1.087351 2.157227 2.846411 4.213052 46 H 6.183504 4.174979 2.772046 2.157853 1.088361 47 H 6.752563 4.686185 3.498521 2.163478 1.088354 48 H 5.818317 4.236232 2.805392 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715940 6.598199 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714136 3.015062 2.496367 3.708436 1.398893 22 C 5.964671 4.392390 3.763910 2.446757 2.417182 23 C 6.305755 5.195478 4.257332 1.427018 2.791368 24 C 5.521169 4.938338 3.753446 2.446555 2.417678 25 C 4.140534 3.761286 2.479084 3.709156 1.398279 26 C 3.835225 6.192013 5.722829 10.258405 6.734905 27 C 4.828150 7.187974 6.530392 10.534597 7.363235 28 C 6.071598 8.466953 7.874993 11.877490 8.739432 29 C 6.522904 8.911624 8.507897 12.899061 9.517992 30 C 5.829130 8.135023 7.910538 12.682446 9.047153 31 C 4.500065 6.781969 6.560211 11.426554 7.714737 32 H 7.059077 8.501035 7.732373 10.104218 8.038252 33 H 5.474207 7.182832 7.017737 11.440537 8.010870 34 H 2.470606 4.214449 3.203804 7.088413 3.803000 35 H 2.117625 4.259869 4.326763 9.774130 5.691204 36 H 3.478433 1.076107 2.207416 6.598728 2.934284 37 H 4.825375 2.718523 2.721963 4.570572 2.155799 38 H 6.851484 5.050292 4.634634 2.667511 3.396655 39 H 6.157526 5.876035 4.619403 2.667716 3.397221 40 H 3.756286 4.032602 2.677011 4.580308 2.144386 41 H 4.848019 7.102751 6.268853 9.801706 6.920719 42 H 7.580100 9.971386 9.579907 13.921387 10.586449 43 H 6.474546 8.684549 8.601584 13.555197 9.809011 44 H 3.044653 4.662577 4.599634 9.535518 5.744063 45 H 2.631684 3.929769 3.455139 7.854404 4.314500 46 H 2.745163 4.782457 4.140533 8.473143 5.014445 47 H 2.699101 4.526527 4.395805 9.382159 5.560851 48 H 3.427872 5.713630 5.374995 10.150572 6.475077 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015562 9.053934 8.999725 7.885251 6.674635 27 C 8.706747 9.619116 9.369610 8.139326 7.047018 28 C 10.083732 11.000603 10.733168 9.484542 8.413112 29 C 10.820431 11.834058 11.694414 10.505347 9.356622 30 C 10.279607 11.387090 11.407793 10.316698 9.085838 31 C 8.923609 10.050476 10.126590 9.085132 7.826134 32 H 8.965321 9.528993 9.243451 8.345570 7.704781 33 H 8.978262 10.028610 10.214843 9.380516 8.252759 34 H 5.149414 6.027770 5.844304 4.703572 3.518127 35 H 6.802451 8.064191 8.377854 7.511513 6.139679 36 H 2.909869 4.235157 5.267307 5.289006 4.294265 37 H 1.080595 2.125993 3.378670 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399719 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286567 9.087271 8.705628 7.418925 6.424044 42 H 11.894994 12.899962 12.734554 11.526080 10.397066 43 H 10.990443 12.148138 12.253613 11.212483 9.951787 44 H 6.707931 7.877698 8.206728 7.445651 6.197816 45 H 5.310363 6.355925 6.568166 5.796787 4.631007 46 H 6.362806 7.338520 7.212649 6.061701 4.841996 47 H 6.749253 7.894677 8.044683 7.085018 5.784445 48 H 7.780736 8.868358 8.852766 7.736723 6.467179 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390002 2.373276 2.711019 2.385951 1.380404 32 H 5.139036 5.138073 5.713504 6.260387 6.255926 33 H 3.393441 4.306825 4.736407 4.447857 3.557552 34 H 3.181755 3.591552 4.973207 5.854978 5.614919 35 H 2.709641 3.938198 4.876654 4.949766 4.038842 36 H 7.234998 8.256653 9.528897 9.938486 9.113452 37 H 8.326201 9.154272 10.513622 11.135700 10.472674 38 H 10.034534 10.646546 12.028940 12.830332 12.335222 39 H 8.101306 8.173126 9.470034 10.584982 10.536375 40 H 5.845871 6.097971 7.446176 8.444967 8.270394 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140641 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898797 4.197545 5.176107 5.236881 4.263340 45 H 3.443767 4.433340 5.668865 6.124765 5.451778 46 H 3.360044 3.611773 4.716671 5.485281 5.324358 47 H 3.995971 4.611113 5.522659 5.913014 5.448151 48 H 2.664147 3.038905 3.795324 4.214933 3.949903 31 32 33 34 35 31 C 0.000000 32 H 5.718166 0.000000 33 H 2.931709 4.152732 0.000000 34 H 4.416221 5.387796 5.245909 0.000000 35 H 2.804194 7.004724 4.399330 3.488919 0.000000 36 H 7.763598 9.348419 8.016965 5.250814 5.199752 37 H 9.098593 9.414025 9.050783 5.696938 6.828779 38 H 10.984064 10.350215 10.832977 7.057763 8.936617 39 H 9.377560 8.349974 9.753019 4.964100 8.038100 40 H 7.067446 7.169700 7.724833 2.691316 5.585028 41 H 3.358316 5.064833 5.006065 3.154309 4.414028 42 H 3.376734 6.944031 5.221620 6.904316 5.947109 43 H 2.129375 6.934690 3.784779 6.532454 4.530395 44 H 2.971871 5.153341 2.541461 3.533682 2.451238 45 H 4.131009 4.682109 3.705330 2.395317 3.255528 46 H 4.353272 7.438468 6.391712 2.553098 3.054028 47 H 4.500956 8.579769 6.691606 3.837539 2.508617 48 H 3.199580 7.595497 5.774703 3.652752 2.478191 36 37 38 39 40 36 H 0.000000 37 H 2.263701 0.000000 38 H 4.686249 2.449370 0.000000 39 H 6.303975 4.943485 4.291451 0.000000 40 H 4.768681 4.285771 4.942301 2.466037 0.000000 41 H 8.176005 8.844873 10.138400 7.348749 5.423003 42 H 10.993689 12.213707 13.901008 11.567005 9.466487 43 H 9.610216 11.098940 13.062590 11.485918 9.182590 44 H 5.522607 6.719333 8.685102 7.983303 5.777364 45 H 4.826409 5.502896 7.206476 6.318654 4.272407 46 H 5.800075 6.802256 8.358603 6.287265 3.970742 47 H 5.429697 6.936719 8.818382 7.499602 5.132908 48 H 6.718217 8.072454 9.857066 7.990498 5.625077 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657502 6.246347 4.715464 0.000000 45 H 4.478291 7.181649 6.118512 1.767101 0.000000 46 H 3.371590 6.436953 6.187935 4.651612 4.331814 47 H 4.720294 6.816462 6.074749 4.766781 4.906348 48 H 3.315856 5.104034 4.705317 4.427657 4.776917 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389121 0.0704131 0.0657429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6404094856 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6005576476 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= 0.000000 0.000003 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1627. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 1362 9. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1627. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 2977 2429. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000097 0.000005655 0.000002206 2 9 0.000002898 0.000004266 0.000002002 3 9 -0.000002704 -0.000002398 -0.000001266 4 8 -0.000001049 -0.000001330 -0.000000628 5 7 0.000004714 -0.000001272 0.000000152 6 7 0.000004575 -0.000003840 -0.000001107 7 7 0.000007477 -0.000003250 -0.000000571 8 7 -0.000001452 0.000001245 0.000000284 9 7 -0.000003629 -0.000007426 -0.000003296 10 6 0.000006112 -0.000004424 -0.000000700 11 6 0.000006380 -0.000000853 0.000000619 12 6 0.000003147 0.000000604 0.000000586 13 6 0.000000245 0.000000786 0.000000303 14 6 -0.000001114 0.000003175 0.000001072 15 6 -0.000004022 0.000003376 0.000000815 16 6 -0.000000894 0.000003113 0.000001122 17 6 -0.000000290 0.000003990 0.000001493 18 6 -0.000001098 0.000001728 0.000000500 19 6 -0.000003266 -0.000005833 -0.000002733 20 6 -0.000001620 -0.000000243 -0.000000284 21 6 -0.000000864 -0.000000060 -0.000000104 22 6 -0.000001336 -0.000001905 -0.000000917 23 6 -0.000002657 -0.000003984 -0.000001834 24 6 -0.000003427 -0.000004210 -0.000001973 25 6 -0.000002885 -0.000002355 -0.000001266 26 6 0.000000136 0.000000888 0.000000354 27 6 -0.000001256 -0.000000852 -0.000000464 28 6 -0.000001346 -0.000000720 -0.000000455 29 6 -0.000000069 0.000001049 0.000000392 30 6 0.000001366 0.000002729 0.000001244 31 6 0.000001444 0.000002608 0.000001170 32 1 0.000006547 -0.000006671 -0.000001771 33 1 0.000006798 0.000000897 0.000001179 34 1 -0.000001303 -0.000001191 -0.000000602 35 1 -0.000000122 0.000004738 0.000001810 36 1 0.000000117 0.000004818 0.000001867 37 1 0.000000141 0.000001547 0.000000615 38 1 -0.000000799 -0.000001712 -0.000000767 39 1 -0.000004424 -0.000005808 -0.000002785 40 1 -0.000003498 -0.000002508 -0.000001403 41 1 -0.000002275 -0.000002248 -0.000001146 42 1 -0.000000170 0.000001062 0.000000387 43 1 0.000002421 0.000004146 0.000001894 44 1 0.000004042 0.000002325 0.000001400 45 1 0.000003121 0.000000074 0.000000407 46 1 -0.000005026 0.000001762 0.000000058 47 1 -0.000004970 0.000005018 0.000001320 48 1 -0.000004212 0.000003493 0.000000823 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007477 RMS 0.000002781 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 0.000000026 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= 1.05D-11 DEPred=-5.68D-12 R=-1.84D+00 Trust test=-1.84D+00 RLast= 2.29D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= 0 0 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-1.76075198D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18302828D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000914 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 0.00000 0.00000 0.00000 0.00000 3.27146 R2 3.23498 -0.00000 0.00000 -0.00000 -0.00000 3.23498 R3 2.56207 -0.00000 0.00000 -0.00000 -0.00000 2.56207 R4 2.53989 0.00000 0.00000 0.00000 0.00000 2.53989 R5 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R6 1.83791 0.00000 0.00000 -0.00000 -0.00000 1.83791 R7 2.54863 -0.00000 0.00000 -0.00000 -0.00000 2.54863 R8 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R9 2.72579 -0.00000 0.00000 0.00000 0.00000 2.72579 R10 2.49241 0.00000 0.00000 0.00000 0.00000 2.49241 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49187 0.00000 0.00000 0.00000 0.00000 2.49187 R13 2.45953 -0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60092 -0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19096 0.00000 0.00000 -0.00000 -0.00000 2.19096 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92501 -0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05480 -0.00000 0.00000 -0.00000 -0.00000 2.05480 R21 2.94839 0.00000 0.00000 -0.00000 -0.00000 2.94839 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05907 0.00000 0.00000 0.00000 0.00000 2.05907 R26 2.05670 -0.00000 0.00000 -0.00000 -0.00000 2.05670 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58397 0.00000 0.00000 0.00000 0.00000 2.58397 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69667 -0.00000 0.00000 -0.00000 -0.00000 2.69667 R33 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R34 2.64236 0.00000 0.00000 0.00000 0.00000 2.64236 R35 2.60987 -0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64087 -0.00000 0.00000 -0.00000 -0.00000 2.64087 R40 2.61221 -0.00000 0.00000 0.00000 0.00000 2.61221 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62874 0.00000 0.00000 0.00000 0.00000 2.62874 R44 2.62672 -0.00000 0.00000 -0.00000 -0.00000 2.62672 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 -0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 -0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85433 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.860246D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902570 8.103140 6.706889 2 9 0 -1.698132 11.030777 3.033324 3 9 0 2.321043 9.169916 -0.074342 4 8 0 1.177342 8.315336 4.492183 5 7 0 1.079679 11.286612 4.980818 6 7 0 2.365402 11.070302 5.325863 7 7 0 2.158770 13.024913 4.211949 8 7 0 -0.480472 7.326291 6.511770 9 7 0 3.576959 4.014976 12.028680 10 6 0 2.968354 12.140013 4.844470 11 6 0 0.977439 12.448235 4.315451 12 6 0 0.046918 10.313778 5.240815 13 6 0 0.063491 9.133605 4.239441 14 6 0 -1.258093 8.319205 4.395839 15 6 0 -1.262411 7.089521 3.487061 16 6 0 -1.427849 7.895333 5.824282 17 6 0 -2.170519 7.374852 8.072257 18 6 0 -0.877187 7.027851 7.795470 19 6 0 2.820681 4.525143 11.313137 20 6 0 0.069111 6.385340 8.712504 21 6 0 -0.209303 6.270901 10.078627 22 6 0 0.686415 5.659988 10.934118 23 6 0 1.889788 5.153215 10.432603 24 6 0 2.181294 5.264734 9.070411 25 6 0 1.275652 5.875389 8.223226 26 6 0 0.192688 9.629688 2.811837 27 6 0 1.221289 9.171729 1.994933 28 6 0 1.317604 9.628085 0.693554 29 6 0 0.423881 10.533476 0.153340 30 6 0 -0.604499 11.000363 0.960165 31 6 0 -0.698083 10.542390 2.259017 32 1 0 4.029022 12.289379 4.960847 33 1 0 0.037754 12.824086 3.946424 34 1 0 0.992101 7.854239 5.328240 35 1 0 -2.085126 8.974995 4.125267 36 1 0 -2.727356 7.232203 8.981977 37 1 0 -1.127452 6.672816 10.482550 38 1 0 0.464591 5.578190 11.988076 39 1 0 3.110557 4.872097 8.684011 40 1 0 1.494806 5.956504 7.169169 41 1 0 1.937705 8.464921 2.381621 42 1 0 0.534344 10.864938 -0.868189 43 1 0 -1.329097 11.713544 0.596352 44 1 0 -0.907551 10.831501 5.209366 45 1 0 0.199102 9.920985 6.243255 46 1 0 -0.411943 6.452175 3.721629 47 1 0 -2.177903 6.517993 3.627581 48 1 0 -1.197592 7.387348 2.442088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849414 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647111 4.215477 4.784506 0.000000 5 N 5.382576 3.402120 5.619255 3.012770 0.000000 6 N 6.201839 4.665791 5.725001 3.113895 1.348677 7 N 7.487706 4.499047 5.767115 4.818905 2.185701 8 N 2.551103 5.225467 7.390826 2.793795 4.523497 9 N 9.328389 12.568392 13.214910 9.002780 10.430026 10 C 7.364286 5.127060 5.782318 4.237923 2.077012 11 C 6.297087 3.288118 5.641181 4.141503 1.342585 12 C 3.966835 2.903843 5.893297 2.414969 1.442428 13 C 3.993455 2.856098 4.868940 1.405029 2.493534 14 C 2.844635 3.066383 5.789338 2.437343 3.822680 15 C 3.752977 3.991144 5.463769 2.909517 5.033117 16 C 1.731180 4.206366 7.104401 2.955996 4.301151 17 C 1.711879 6.243379 9.474358 4.990954 5.951693 18 C 2.538391 6.274982 8.760767 4.097610 5.467049 19 C 8.171609 11.458546 12.308462 7.974431 9.425859 20 C 3.975452 7.546941 9.488610 4.771182 6.242531 21 C 4.688219 8.631878 10.857702 6.108261 7.266807 22 C 6.059643 9.846522 11.669524 6.985014 8.200935 23 C 6.749051 10.107830 11.256809 6.767213 8.246016 24 C 6.283984 9.205630 9.944671 5.592340 7.362156 25 C 4.971890 7.896613 8.988680 4.459113 6.311334 26 C 5.204076 2.363748 3.615427 2.349602 2.869952 27 C 6.352215 3.613493 2.343365 2.640378 3.661734 28 C 7.503035 4.066538 1.344051 4.021513 4.603037 29 C 7.740854 3.611725 2.347415 4.930862 4.929688 30 C 6.833731 2.344130 3.602713 4.781159 4.368529 31 C 5.531118 1.355791 4.055043 3.669335 3.335042 32 H 8.283733 6.172497 6.164525 4.913730 3.115215 33 H 6.209107 2.657632 5.893465 4.682451 2.125889 34 H 4.138972 4.753355 5.717078 0.972583 3.451022 35 H 2.844842 2.359734 6.090076 3.348653 4.011425 36 H 2.442387 7.132667 10.547889 6.047983 6.851352 37 H 4.410498 8.649190 11.383127 6.625289 7.511830 38 H 6.753079 10.704937 12.721982 8.011767 9.059033 39 H 7.106782 9.642775 9.787917 5.758875 7.680111 40 H 4.915147 7.283428 7.967253 3.582056 5.776786 41 H 6.501315 4.497515 2.583741 2.248332 3.931154 42 H 8.764800 4.498138 2.587584 5.970553 5.889489 43 H 7.269767 2.557575 4.499266 5.745220 5.020759 44 H 3.696841 2.323766 6.411104 3.345478 2.051449 45 H 3.624898 3.890346 6.706621 2.569303 2.057693 46 H 4.223824 4.805377 5.409687 2.567284 5.213662 47 H 3.538358 4.576958 6.401362 3.903287 5.931511 48 H 4.648424 3.724872 4.678756 3.271752 5.180287 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850051 6.687980 0.000000 9 N 9.806796 12.012140 7.606829 0.000000 10 C 1.318929 1.355934 6.151928 10.862757 0.000000 11 C 2.201379 1.318640 5.760524 11.720548 2.082932 12 C 2.440272 3.587302 3.289156 9.910156 3.467998 13 C 3.198421 4.419640 2.953940 9.960776 4.224071 14 C 4.643618 5.818286 2.463278 10.008215 5.715129 15 C 5.691119 6.889036 3.133106 10.287448 6.726768 16 C 4.971679 6.463439 1.301527 8.865654 6.189018 17 C 6.463251 8.097402 2.300812 7.744389 7.715788 18 C 5.740622 7.617309 1.376348 6.843749 7.044912 19 C 8.882220 11.095544 6.465073 1.159408 9.992583 20 C 6.220221 8.288884 2.455740 5.377792 7.515554 21 C 7.228562 9.254315 3.729590 4.819511 8.481767 22 C 7.971388 10.079559 4.867787 3.501338 9.180511 23 C 7.830512 10.036559 5.070830 2.586426 9.011430 24 C 6.910872 9.155628 4.228671 3.501590 8.108483 25 C 6.047262 8.245358 2.849240 4.820646 7.316197 26 C 3.621654 4.165734 4.410021 11.310547 4.258832 27 C 4.001083 4.543243 5.167539 11.524642 4.470214 28 C 4.963482 4.962368 6.510221 12.848998 5.124926 29 C 5.550916 5.068471 7.178685 13.908862 5.573330 30 C 5.280580 4.723194 6.658417 13.740169 5.399252 31 C 4.366826 4.258928 5.336343 12.503176 4.762324 32 H 2.094521 2.144691 6.882815 10.891482 1.077437 33 H 3.224369 2.146985 6.088950 12.467929 3.140519 34 H 3.497001 5.416926 1.961618 8.143545 4.744203 35 H 5.063490 5.866856 3.314896 10.914437 6.006018 36 H 7.350806 8.954490 3.340548 7.705669 8.581764 37 H 7.624259 9.511510 4.075869 5.620152 8.857416 38 H 8.840897 10.899178 5.825713 3.483120 10.017857 39 H 7.088735 9.347387 4.861809 3.484106 8.221004 40 H 5.505147 7.690800 2.492030 5.632028 6.768408 41 H 3.954680 4.918587 4.919573 10.749647 4.542485 42 H 6.462292 5.754307 8.247161 14.916726 6.339140 43 H 6.035839 5.192056 7.413524 14.629951 6.057761 44 H 3.283720 3.899772 3.763662 10.633856 4.107066 45 H 2.618281 4.195339 2.695619 8.930957 3.814373 46 H 5.622660 7.074593 2.924665 9.531966 6.711087 47 H 6.652014 7.841443 3.442843 10.486276 7.718283 48 H 5.880070 6.795565 4.132832 11.228178 6.761240 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439164 1.547847 0.000000 14 C 4.696057 2.528905 1.560222 0.000000 15 C 5.866768 3.896899 2.549975 1.529057 0.000000 16 C 5.365715 2.892100 2.503824 1.499645 2.477762 17 C 7.054250 4.644500 4.772263 3.903892 4.682958 18 C 6.703038 4.263513 4.238445 3.656525 4.326036 19 C 10.730356 8.836015 8.881284 8.881460 9.192125 20 C 7.544390 5.242685 5.249884 4.912729 5.438205 21 C 8.531237 6.309907 6.508885 6.131035 6.725170 22 C 9.485344 7.381085 7.567876 7.321315 7.829441 23 C 9.563955 7.548658 7.585125 7.508340 7.869320 24 C 8.698367 6.686868 6.541523 6.558262 6.809020 25 C 7.652577 5.486698 5.287329 5.200095 5.508824 26 C 3.289513 2.527678 1.516853 2.516186 3.004278 27 C 4.022407 3.635818 2.525820 3.555064 3.568025 28 C 4.602944 4.770995 3.793498 4.696200 4.572140 29 C 4.614748 5.106150 4.334252 5.072556 5.081151 30 C 3.982061 4.384029 3.832056 4.406773 4.702418 31 C 3.266273 3.081948 2.546910 3.134034 3.707946 32 H 3.123128 4.454047 5.119059 6.635895 7.563718 33 H 1.077244 2.824390 3.702185 4.709050 5.898023 34 H 4.704333 2.636350 1.919525 2.479705 3.009578 35 H 4.634530 2.753615 2.157486 1.089612 2.153875 36 H 7.918899 5.584711 5.822010 4.936899 5.688631 37 H 8.707419 6.489341 6.815441 6.306800 7.009189 38 H 10.311630 8.253834 8.534823 8.253658 8.805334 39 H 9.001798 7.131155 6.870172 7.025388 7.144796 40 H 7.110130 4.980036 4.552575 4.566417 4.737498 41 H 4.530849 3.894654 2.722372 3.780400 3.654376 42 H 5.438132 6.153152 5.413603 6.115846 6.037408 43 H 4.437520 5.042202 4.676269 5.095359 5.453644 44 H 2.639337 1.086296 2.183238 2.663896 4.134571 45 H 3.272496 1.087351 2.157227 2.846412 4.213053 46 H 6.183506 4.174979 2.772046 2.157853 1.088361 47 H 6.752564 4.686186 3.498521 2.163478 1.088354 48 H 5.818318 4.236232 2.805392 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715940 6.598199 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714136 3.015062 2.496367 3.708436 1.398893 22 C 5.964672 4.392389 3.763910 2.446757 2.417182 23 C 6.305755 5.195478 4.257333 1.427018 2.791368 24 C 5.521170 4.938338 3.753446 2.446555 2.417678 25 C 4.140534 3.761286 2.479084 3.709155 1.398279 26 C 3.835225 6.192015 5.722830 10.258403 6.734904 27 C 4.828150 7.187976 6.530394 10.534598 7.363236 28 C 6.071599 8.466954 7.874994 11.877492 8.739433 29 C 6.522904 8.911625 8.507898 12.899062 9.517992 30 C 5.829130 8.135023 7.910537 12.682444 9.047152 31 C 4.500064 6.781970 6.560211 11.426550 7.714735 32 H 7.059079 8.501045 7.732377 10.104210 8.038252 33 H 5.474207 7.182835 7.017735 11.440525 8.010865 34 H 2.470608 4.214452 3.203806 7.088412 3.803001 35 H 2.117625 4.259869 4.326762 9.774130 5.691203 36 H 3.478433 1.076107 2.207416 6.598728 2.934284 37 H 4.825376 2.718522 2.721964 4.570572 2.155799 38 H 6.851484 5.050291 4.634634 2.667511 3.396655 39 H 6.157527 5.876035 4.619403 2.667716 3.397221 40 H 3.756287 4.032603 2.677011 4.580308 2.144386 41 H 4.848020 7.102753 6.268855 9.801709 6.920721 42 H 7.580100 9.971387 9.579907 13.921388 10.586449 43 H 6.474546 8.684549 8.601583 13.555193 9.809010 44 H 3.044653 4.662581 4.599631 9.535507 5.744057 45 H 2.631686 3.929777 3.455139 7.854393 4.314496 46 H 2.745164 4.782456 4.140536 8.473153 5.014451 47 H 2.699101 4.526522 4.395806 9.382168 5.560855 48 H 3.427872 5.713628 5.374997 10.150579 6.475081 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015565 9.053935 8.999724 7.885247 6.674631 27 C 8.706751 9.619119 9.369612 8.139325 7.047017 28 C 10.083735 11.000607 10.733170 9.484542 8.413112 29 C 10.820433 11.834060 11.694414 10.505346 9.356620 30 C 10.279608 11.387090 11.407791 10.316694 9.085834 31 C 8.923610 10.050476 10.126588 9.085128 7.826130 32 H 8.965330 9.528999 9.243445 8.345553 7.704767 33 H 8.978261 10.028606 10.214832 9.380501 8.252746 34 H 5.149417 6.027773 5.844304 4.703569 3.518123 35 H 6.802450 8.064191 8.377853 7.511513 6.139678 36 H 2.909868 4.235157 5.267307 5.289007 4.294266 37 H 1.080595 2.125993 3.378670 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399719 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286572 9.087276 8.705631 7.418925 6.424044 42 H 11.894997 12.899964 12.734555 11.526079 10.397065 43 H 10.990443 12.148138 12.253611 11.212478 9.951783 44 H 6.707930 7.877694 8.206719 7.445638 6.197804 45 H 5.310365 6.355924 6.568156 5.796772 4.630992 46 H 6.362810 7.338525 7.212658 6.061713 4.842007 47 H 6.749254 7.894680 8.044691 7.085030 5.784456 48 H 7.780739 8.868362 8.852773 7.736733 6.467188 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390002 2.373276 2.711019 2.385951 1.380404 32 H 5.139033 5.138069 5.713498 6.260380 6.255920 33 H 3.393445 4.306830 4.736413 4.447862 3.557556 34 H 3.181755 3.591552 4.973208 5.854979 5.614919 35 H 2.709641 3.938198 4.876653 4.949765 4.038842 36 H 7.234999 8.256655 9.528899 9.938487 9.113453 37 H 8.326206 9.154278 10.513627 11.135704 10.472678 38 H 10.034537 10.646550 12.028945 12.830335 12.335224 39 H 8.101300 8.173123 9.470032 10.584979 10.536370 40 H 5.845865 6.097967 7.446173 8.444963 8.270389 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140641 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898797 4.197545 5.176107 5.236882 4.263340 45 H 3.443766 4.433339 5.668864 6.124764 5.451778 46 H 3.360043 3.611772 4.716670 5.485280 5.324357 47 H 3.995971 4.611113 5.522659 5.913014 5.448151 48 H 2.664147 3.038906 3.795324 4.214933 3.949903 31 32 33 34 35 31 C 0.000000 32 H 5.718162 0.000000 33 H 2.931712 4.152732 0.000000 34 H 4.416221 5.387795 5.245910 0.000000 35 H 2.804193 7.004722 4.399330 3.488920 0.000000 36 H 7.763599 9.348431 8.016969 5.250817 5.199752 37 H 9.098596 9.414043 9.050789 5.696944 6.828779 38 H 10.984065 10.350226 10.832976 7.057767 8.936616 39 H 9.377553 8.349947 9.752999 4.964094 8.038099 40 H 7.067439 7.169675 7.724815 2.691306 5.585028 41 H 3.358316 5.064829 5.006071 3.154309 4.414028 42 H 3.376734 6.944024 5.221625 6.904316 5.947109 43 H 2.129375 6.934684 3.784782 6.532455 4.530394 44 H 2.971871 5.153341 2.541460 3.533680 2.451238 45 H 4.131009 4.682110 3.705329 2.395316 3.255529 46 H 4.353271 7.438467 6.391715 2.553101 3.054028 47 H 4.500956 8.579768 6.691608 3.837541 2.508617 48 H 3.199580 7.595495 5.774706 3.652755 2.478191 36 37 38 39 40 36 H 0.000000 37 H 2.263698 0.000000 38 H 4.686248 2.449370 0.000000 39 H 6.303976 4.943485 4.291451 0.000000 40 H 4.768683 4.285771 4.942301 2.466037 0.000000 41 H 8.176007 8.844879 10.138406 7.348748 5.423000 42 H 10.993690 12.213711 13.901011 11.567002 9.466484 43 H 9.610216 11.098943 13.062591 11.485911 9.182585 44 H 5.522611 6.719337 8.685100 7.983286 5.777348 45 H 4.826417 5.502905 7.206478 6.318634 4.272385 46 H 5.800073 6.802257 8.358607 6.287280 3.970757 47 H 5.429692 6.936716 8.818383 7.499618 5.132923 48 H 6.718214 8.072454 9.857068 7.990509 5.625088 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657502 6.246347 4.715464 0.000000 45 H 4.478290 7.181648 6.118511 1.767101 0.000000 46 H 3.371589 6.436953 6.187935 4.651612 4.331815 47 H 4.720294 6.816462 6.074749 4.766780 4.906349 48 H 3.315856 5.104034 4.705317 4.427657 4.776918 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389121 0.0704132 0.0657428 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6404902174 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6006383787 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2942. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 1362 9. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2942. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2413 2145. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 A.U. after 2 cycles NFock= 2 Conv=0.79D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000074 0.000005660 0.000002230 2 9 0.000002899 0.000004271 0.000001966 3 9 -0.000002704 -0.000002394 -0.000001261 4 8 -0.000001065 -0.000001310 -0.000000646 5 7 0.000004753 -0.000001331 0.000000048 6 7 0.000004407 -0.000003505 -0.000000494 7 7 0.000007353 -0.000002863 0.000000171 8 7 -0.000001404 0.000001238 0.000000394 9 7 -0.000003655 -0.000007419 -0.000003333 10 6 0.000006284 -0.000004882 -0.000001609 11 6 0.000006430 -0.000001085 0.000000238 12 6 0.000003217 0.000000617 0.000000623 13 6 0.000000252 0.000000766 0.000000331 14 6 -0.000001120 0.000003162 0.000001025 15 6 -0.000004033 0.000003377 0.000000784 16 6 -0.000000876 0.000003141 0.000001112 17 6 -0.000000236 0.000004038 0.000001532 18 6 -0.000001121 0.000001675 0.000000421 19 6 -0.000003112 -0.000005933 -0.000002562 20 6 -0.000001645 -0.000000252 -0.000000270 21 6 -0.000000884 -0.000000014 -0.000000153 22 6 -0.000001432 -0.000001846 -0.000000878 23 6 -0.000002688 -0.000003970 -0.000001876 24 6 -0.000003422 -0.000004212 -0.000002092 25 6 -0.000002928 -0.000002341 -0.000001288 26 6 0.000000136 0.000000862 0.000000328 27 6 -0.000001251 -0.000000848 -0.000000450 28 6 -0.000001315 -0.000000735 -0.000000457 29 6 -0.000000101 0.000001059 0.000000392 30 6 0.000001346 0.000002727 0.000001266 31 6 0.000001433 0.000002637 0.000001164 32 1 0.000006544 -0.000006653 -0.000001722 33 1 0.000006794 0.000000892 0.000001160 34 1 -0.000001364 -0.000001165 -0.000000619 35 1 -0.000000109 0.000004733 0.000001810 36 1 0.000000129 0.000004824 0.000001856 37 1 0.000000173 0.000001559 0.000000611 38 1 -0.000000783 -0.000001702 -0.000000735 39 1 -0.000004417 -0.000005843 -0.000002786 40 1 -0.000003510 -0.000002531 -0.000001388 41 1 -0.000002269 -0.000002242 -0.000001140 42 1 -0.000000165 0.000001060 0.000000378 43 1 0.000002424 0.000004136 0.000001891 44 1 0.000004045 0.000002334 0.000001396 45 1 0.000003100 0.000000054 0.000000419 46 1 -0.000005007 0.000001751 0.000000068 47 1 -0.000004970 0.000005021 0.000001322 48 1 -0.000004208 0.000003486 0.000000823 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007419 RMS 0.000002783 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 0.000000046 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= -2.18D-11 DEPred=-2.86D-12 R= 7.63D+00 Trust test= 7.63D+00 RLast= 2.70D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 0 0 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-6.01684784D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18302827D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004061 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 0.00000 0.00000 -0.00000 -0.00000 3.27146 R2 3.23498 -0.00000 0.00000 0.00000 0.00000 3.23498 R3 2.56207 -0.00000 0.00000 0.00000 0.00000 2.56207 R4 2.53989 0.00000 0.00000 -0.00000 -0.00000 2.53989 R5 2.65512 -0.00000 0.00000 -0.00000 -0.00000 2.65512 R6 1.83791 -0.00000 0.00000 0.00000 0.00000 1.83792 R7 2.54863 -0.00000 0.00000 -0.00000 -0.00000 2.54863 R8 2.53712 -0.00000 0.00000 0.00000 0.00000 2.53712 R9 2.72579 -0.00000 0.00000 -0.00000 -0.00000 2.72579 R10 2.49241 0.00000 0.00000 0.00000 0.00000 2.49241 R11 2.56234 -0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49187 0.00000 0.00000 -0.00000 -0.00000 2.49187 R13 2.45953 0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19096 -0.00000 0.00000 -0.00000 -0.00000 2.19096 R16 2.03606 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2.64236 R35 2.60987 0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64087 0.00000 0.00000 0.00000 0.00000 2.64087 R40 2.61221 0.00000 0.00000 -0.00000 -0.00000 2.61221 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62874 0.00000 0.00000 0.00000 0.00000 2.62874 R44 2.62672 0.00000 0.00000 0.00000 0.00000 2.62672 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 -0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85433 -0.00000 0.00000 0.00000 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-0.00917 -0.00000 0.00000 -0.00000 -0.00000 -0.00917 D103 -0.00150 0.00000 0.00000 -0.00000 -0.00000 -0.00150 D104 3.13876 -0.00000 0.00000 -0.00000 -0.00000 3.13875 D105 0.02865 -0.00000 0.00000 0.00000 0.00000 0.02865 D106 -3.13394 -0.00000 0.00000 0.00000 0.00000 -3.13394 D107 -3.11940 -0.00000 0.00000 0.00000 0.00000 -3.11940 D108 0.00120 0.00000 0.00000 0.00000 0.00000 0.00120 D109 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D110 -0.00129 -0.00000 0.00000 0.00000 0.00000 -0.00129 D111 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D112 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D113 -3.13827 0.00000 0.00000 0.00000 0.00000 -3.13827 D114 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D115 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14157 0.00000 0.00000 -0.00000 -0.00000 -3.14157 D117 -0.00453 0.00000 0.00000 -0.00000 -0.00000 -0.00453 D118 3.13423 0.00000 0.00000 -0.00000 -0.00000 3.13423 D119 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12265 -0.00000 0.00000 -0.00000 -0.00000 3.12265 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 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 0.000041 0.000004 NO Predicted change in Energy=-2.212007D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902553 8.103179 6.706903 2 9 0 -1.698146 11.030760 3.033302 3 9 0 2.321069 9.169923 -0.074325 4 8 0 1.177348 8.315357 4.492197 5 7 0 1.079654 11.286630 4.980822 6 7 0 2.365372 11.070338 5.325898 7 7 0 2.158744 13.024932 4.211953 8 7 0 -0.480471 7.326284 6.511768 9 7 0 3.576948 4.014920 12.028655 10 6 0 2.968324 12.140047 4.844500 11 6 0 0.977417 12.448243 4.315437 12 6 0 0.046898 10.313789 5.240811 13 6 0 0.063490 9.133613 4.239443 14 6 0 -1.258087 8.319200 4.395838 15 6 0 -1.262387 7.089510 3.487068 16 6 0 -1.427844 7.895337 5.824283 17 6 0 -2.170501 7.374891 8.072271 18 6 0 -0.877179 7.027863 7.795473 19 6 0 2.820674 4.525099 11.313117 20 6 0 0.069116 6.385340 8.712503 21 6 0 -0.209270 6.270949 10.078635 22 6 0 0.686445 5.660022 10.934121 23 6 0 1.889784 5.153187 10.432589 24 6 0 2.181261 5.264658 9.070387 25 6 0 1.275624 5.875328 8.223208 26 6 0 0.192690 9.629690 2.811837 27 6 0 1.221302 9.171737 1.994942 28 6 0 1.317620 9.628087 0.693561 29 6 0 0.423891 10.533464 0.153336 30 6 0 -0.604500 11.000345 0.960151 31 6 0 -0.698087 10.542379 2.259006 32 1 0 4.028988 12.289426 4.960897 33 1 0 0.037735 12.824079 3.946386 34 1 0 0.992101 7.854254 5.328250 35 1 0 -2.085125 8.974980 4.125257 36 1 0 -2.727332 7.232257 8.981997 37 1 0 -1.127391 6.672914 10.482570 38 1 0 0.464643 5.578262 11.988086 39 1 0 3.110499 4.871972 8.683975 40 1 0 1.494755 5.956406 7.169143 41 1 0 1.937723 8.464939 2.381639 42 1 0 0.534357 10.864921 -0.868194 43 1 0 -1.329103 11.713516 0.596329 44 1 0 -0.907575 10.831506 5.209351 45 1 0 0.199074 9.921002 6.243255 46 1 0 -0.411915 6.452173 3.721647 47 1 0 -2.177875 6.517974 3.627584 48 1 0 -1.197561 7.387331 2.442093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849399 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647100 4.215478 4.784506 0.000000 5 N 5.382536 3.402128 5.619259 3.012766 0.000000 6 N 6.201793 4.665805 5.725029 3.113901 1.348676 7 N 7.487667 4.499060 5.767116 4.818897 2.185701 8 N 2.551103 5.225476 7.390822 2.793796 4.523508 9 N 9.328388 12.568412 13.214893 9.002780 10.430061 10 C 7.364241 5.127075 5.782336 4.237920 2.077012 11 C 6.297052 3.288125 5.641169 4.141492 1.342585 12 C 3.966798 2.903846 5.893298 2.414968 1.442428 13 C 3.993440 2.856099 4.868940 1.405029 2.493534 14 C 2.844637 3.066385 5.789339 2.437343 3.822680 15 C 3.753000 3.991145 5.463772 2.909517 5.033117 16 C 1.731180 4.206366 7.104400 2.955994 4.301144 17 C 1.711879 6.243373 9.474353 4.990942 5.951661 18 C 2.538391 6.274985 8.760761 4.097604 5.467042 19 C 8.171608 11.458564 12.308446 7.974430 9.425890 20 C 3.975452 7.546950 9.488600 4.771177 6.242537 21 C 4.688221 8.631875 10.857682 6.108241 7.266779 22 C 6.059644 9.846524 11.669502 6.984997 8.200920 23 C 6.749050 10.107846 11.256795 6.767211 8.246041 24 C 6.283982 9.205658 9.944667 5.592355 7.362216 25 C 4.971887 7.896639 8.988680 4.459131 6.311391 26 C 5.204066 2.363749 3.615427 2.349602 2.869957 27 C 6.352210 3.613493 2.343365 2.640379 3.661736 28 C 7.503032 4.066538 1.344051 4.021513 4.603042 29 C 7.740850 3.611724 2.347415 4.930862 4.929696 30 C 6.833724 2.344130 3.602713 4.781159 4.368539 31 C 5.531108 1.355791 4.055043 3.669335 3.335050 32 H 8.283686 6.172514 6.164555 4.913731 3.115215 33 H 6.209078 2.657630 5.893436 4.682435 2.125889 34 H 4.138959 4.753357 5.717076 0.972583 3.451025 35 H 2.844842 2.359735 6.090077 3.348653 4.011427 36 H 2.442388 7.132659 10.547885 6.047970 6.851313 37 H 4.410500 8.649171 11.383100 6.625256 7.511767 38 H 6.753081 10.704931 12.721954 8.011742 9.058999 39 H 7.106779 9.642813 9.787922 5.758905 7.680203 40 H 4.915142 7.283465 7.967265 3.582100 5.776880 41 H 6.501312 4.497515 2.583741 2.248332 3.931154 42 H 8.764797 4.498138 2.587584 5.970553 5.889497 43 H 7.269759 2.557574 4.499266 5.745220 5.020769 44 H 3.696805 2.323767 6.411102 3.345477 2.051449 45 H 3.624851 3.890347 6.706624 2.569303 2.057692 46 H 4.223843 4.805379 5.409693 2.567286 5.213662 47 H 3.538395 4.576958 6.401364 3.903288 5.931511 48 H 4.648445 3.724875 4.678756 3.271750 5.180288 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850056 6.687988 0.000000 9 N 9.806823 12.012179 7.606827 0.000000 10 C 1.318929 1.355934 6.151933 10.862789 0.000000 11 C 2.201379 1.318640 5.760535 11.720590 2.082931 12 C 2.440272 3.587302 3.289170 9.910188 3.467998 13 C 3.198429 4.419639 2.953945 9.960784 4.224074 14 C 4.643622 5.818287 2.463276 10.008211 5.715131 15 C 5.691126 6.889037 3.133091 10.287418 6.726772 16 C 4.971670 6.463433 1.301527 8.865653 6.189009 17 C 6.463206 8.097369 2.300812 7.744388 7.715747 18 C 5.740604 7.617301 1.376347 6.843748 7.044896 19 C 8.882243 11.095577 6.465071 1.159408 9.992609 20 C 6.220216 8.288888 2.455739 5.377791 7.515551 21 C 7.228514 9.254281 3.729587 4.819511 8.481720 22 C 7.971353 10.079538 4.867785 3.501339 9.180478 23 C 7.830527 10.036584 5.070828 2.586426 9.011448 24 C 6.910934 9.155694 4.228670 3.501590 8.108549 25 C 6.047321 8.245417 2.849240 4.820646 7.316256 26 C 3.621673 4.165737 4.410024 11.310551 4.258844 27 C 4.001107 4.543242 5.167537 11.524635 4.470227 28 C 4.963509 4.962371 6.510219 12.848990 5.124945 29 C 5.550944 5.068481 7.178686 13.908859 5.573353 30 C 5.280605 4.723208 6.658420 13.740176 5.399274 31 C 4.366847 4.258939 5.336347 12.503187 4.762341 32 H 2.094521 2.144691 6.882819 10.891509 1.077437 33 H 3.224369 2.146985 6.088964 12.467974 3.140519 34 H 3.497009 5.416925 1.961616 8.143546 4.744206 35 H 5.063495 5.866860 3.314898 10.914438 6.006023 36 H 7.350752 8.954448 3.340548 7.705668 8.581712 37 H 7.624171 9.511437 4.075864 5.620153 8.857328 38 H 8.840838 10.899134 5.825709 3.483120 10.017798 39 H 7.088839 9.347490 4.861810 3.484106 8.221113 40 H 5.505255 7.690898 2.492032 5.632029 6.768514 41 H 3.954700 4.918580 4.919569 10.749635 4.542492 42 H 6.462321 5.754318 8.247161 14.916722 6.339165 43 H 6.035863 5.192073 7.413528 14.629962 6.057785 44 H 3.283718 3.899773 3.763680 10.633894 4.107066 45 H 2.618274 4.195339 2.695634 8.930996 3.814370 46 H 5.622668 7.074592 2.924644 9.531925 6.711090 47 H 6.652020 7.841444 3.442827 10.486241 7.718286 48 H 5.880082 6.795567 4.132819 11.228145 6.761248 11 12 13 14 15 11 C 0.000000 12 C 2.505608 0.000000 13 C 3.439158 1.547846 0.000000 14 C 4.696056 2.528904 1.560223 0.000000 15 C 5.866765 3.896898 2.549976 1.529057 0.000000 16 C 5.365711 2.892096 2.503822 1.499645 2.477763 17 C 7.054225 4.644475 4.772252 3.903893 4.682969 18 C 6.703036 4.263511 4.238442 3.656523 4.326030 19 C 10.730393 8.836044 8.881291 8.881455 9.192096 20 C 7.544401 5.242695 5.249886 4.912726 5.438191 21 C 8.531215 6.309890 6.508871 6.131030 6.725165 22 C 9.485335 7.381080 7.567867 7.321310 7.829430 23 C 9.563985 7.548682 7.585130 7.508335 7.869294 24 C 8.698430 6.686919 6.541544 6.558259 6.808983 25 C 7.652634 5.486748 5.287351 5.200093 5.508789 26 C 3.289506 2.527679 1.516853 2.516187 3.004280 27 C 4.022395 3.635818 2.525820 3.555065 3.568027 28 C 4.602934 4.770996 3.793498 4.696201 4.572143 29 C 4.614743 5.106151 4.334252 5.072557 5.081153 30 C 3.982061 4.384031 3.832056 4.406774 4.702420 31 C 3.266273 3.081950 2.546910 3.134035 3.707947 32 H 3.123128 4.454046 5.119064 6.635898 7.563725 33 H 1.077244 2.824390 3.702173 4.709045 5.898014 34 H 4.704331 2.636355 1.919526 2.479701 3.009568 35 H 4.634532 2.753615 2.157487 1.089612 2.153875 36 H 7.918867 5.584681 5.821998 4.936900 5.688645 37 H 8.707363 6.489296 6.815414 6.306793 7.009195 38 H 10.311602 8.253815 8.534806 8.253653 8.805329 39 H 9.001891 7.131228 6.870205 7.025386 7.144750 40 H 7.110220 4.980115 4.552615 4.566416 4.737450 41 H 4.530835 3.894654 2.722372 3.780401 3.654378 42 H 5.438128 6.153154 5.413603 6.115847 6.037410 43 H 4.437524 5.042204 4.676269 5.095360 5.453645 44 H 2.639340 1.086296 2.183238 2.663897 4.134571 45 H 3.272498 1.087352 2.157226 2.846408 4.213049 46 H 6.183501 4.174979 2.772047 2.157853 1.088361 47 H 6.752562 4.686184 3.498522 2.163477 1.088354 48 H 5.818314 4.236232 2.805391 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715938 6.598199 5.684343 0.000000 20 C 3.586473 2.530809 1.466033 4.218384 0.000000 21 C 4.714134 3.015064 2.496367 3.708436 1.398893 22 C 5.964670 4.392391 3.763910 2.446757 2.417182 23 C 6.305753 5.195478 4.257332 1.427018 2.791367 24 C 5.521169 4.938336 3.753446 2.446555 2.417678 25 C 4.140533 3.761283 2.479083 3.709155 1.398279 26 C 3.835224 6.192007 5.722827 10.258407 6.734904 27 C 4.828149 7.187970 6.530389 10.534592 7.363230 28 C 6.071598 8.466950 7.874989 11.877484 8.739427 29 C 6.522904 8.911621 8.507895 12.899059 9.517990 30 C 5.829130 8.135018 7.910537 12.682450 9.047153 31 C 4.500064 6.781964 6.560210 11.426559 7.714738 32 H 7.059070 8.500998 7.732356 10.104231 8.038243 33 H 5.474205 7.182819 7.017739 11.440566 8.010881 34 H 2.470602 4.214439 3.203798 7.088412 3.802996 35 H 2.117626 4.259870 4.326764 9.774131 5.691205 36 H 3.478434 1.076107 2.207416 6.598726 2.934283 37 H 4.825372 2.718527 2.721963 4.570573 2.155798 38 H 6.851482 5.050294 4.634634 2.667511 3.396655 39 H 6.157526 5.876032 4.619402 2.667716 3.397220 40 H 3.756286 4.032598 2.677009 4.580308 2.144386 41 H 4.848019 7.102746 6.268848 9.801696 6.920712 42 H 7.580100 9.971383 9.579905 13.921384 10.586446 43 H 6.474546 8.684545 8.601584 13.555203 9.809013 44 H 3.044653 4.662562 4.599636 9.535542 5.744074 45 H 2.631676 3.929742 3.455134 7.854429 4.314508 46 H 2.745162 4.782464 4.140525 8.473114 5.014429 47 H 2.699104 4.526544 4.395804 9.382135 5.560841 48 H 3.427872 5.713638 5.374992 10.150549 6.475067 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782773 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015551 9.053924 8.999726 7.885263 6.674647 27 C 8.706733 9.619102 9.369605 8.139331 7.047025 28 C 10.083718 11.000590 10.733162 9.484545 8.413117 29 C 10.820419 11.834048 11.694412 10.505354 9.356630 30 C 10.279598 11.387083 11.407795 10.316710 9.085850 31 C 8.923600 10.050470 10.126595 9.085147 7.826149 32 H 8.965273 9.528955 9.243458 8.345619 7.704825 33 H 8.978252 10.028608 10.214867 9.380562 8.252801 34 H 5.149398 6.027758 5.844303 4.703584 3.518141 35 H 6.802450 8.064191 8.377854 7.511515 6.139681 36 H 2.909874 4.235160 5.267306 5.289003 4.294261 37 H 1.080595 2.125994 3.378671 3.863241 3.393426 38 H 2.140089 1.080150 2.152043 3.399720 3.862674 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383976 2.136478 1.079651 41 H 8.286550 9.087255 8.705619 7.418926 6.424048 42 H 11.894983 12.899951 12.734551 11.526085 10.397072 43 H 10.990436 12.148134 12.253618 11.212497 9.951800 44 H 6.707923 7.877699 8.206750 7.445691 6.197854 45 H 5.310345 6.355919 6.568187 5.796834 4.631053 46 H 6.362798 7.338506 7.212623 6.061665 4.841961 47 H 6.749258 7.894674 8.044662 7.084982 5.784411 48 H 7.780732 8.868348 8.852747 7.736696 6.467154 26 27 28 29 30 26 C 0.000000 27 C 1.391072 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390003 2.373276 2.711019 2.385951 1.380404 32 H 5.139050 5.138091 5.713527 6.260413 6.255950 33 H 3.393426 4.306805 4.736385 4.447838 3.557538 34 H 3.181755 3.591550 4.973206 5.854977 5.614918 35 H 2.709642 3.938199 4.876654 4.949767 4.038843 36 H 7.234991 8.256648 9.528893 9.938482 9.113447 37 H 8.326180 9.154250 10.513601 11.135681 10.472656 38 H 10.034519 10.646527 12.028921 12.830316 12.335210 39 H 8.101327 8.173140 9.470045 10.584997 10.536396 40 H 5.845896 6.097990 7.446192 8.444984 8.270415 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140641 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898796 4.197544 5.176105 5.236881 4.263339 45 H 3.443767 4.433341 5.668866 6.124766 5.451780 46 H 3.360047 3.611778 4.716675 5.485285 5.324361 47 H 3.995972 4.611114 5.522660 5.913014 5.448151 48 H 2.664148 3.038906 3.795325 4.214934 3.949904 31 32 33 34 35 31 C 0.000000 32 H 5.718184 0.000000 33 H 2.931697 4.152732 0.000000 34 H 4.416221 5.387798 5.245905 0.000000 35 H 2.804194 7.004729 4.399329 3.488917 0.000000 36 H 7.763591 9.348372 8.016948 5.250803 5.199754 37 H 9.098574 9.413942 9.050749 5.696914 6.828776 38 H 10.984052 10.350153 10.832962 7.057746 8.936616 39 H 9.377583 8.350063 9.753084 4.964122 8.038103 40 H 7.067471 7.169786 7.724895 2.691352 5.585031 41 H 3.358316 5.064845 5.006045 3.154307 4.414029 42 H 3.376734 6.944060 5.221601 6.904315 5.947110 43 H 2.129375 6.934714 3.784769 6.532454 4.530395 44 H 2.971871 5.153340 2.541464 3.533686 2.451239 45 H 4.131010 4.682105 3.705333 2.395323 3.255525 46 H 4.353274 7.438473 6.391704 2.553090 3.054028 47 H 4.500956 8.579774 6.691601 3.837532 2.508616 48 H 3.199582 7.595507 5.774694 3.652744 2.478193 36 37 38 39 40 36 H 0.000000 37 H 2.263712 0.000000 38 H 4.686254 2.449371 0.000000 39 H 6.303970 4.943486 4.291451 0.000000 40 H 4.768674 4.285771 4.942301 2.466038 0.000000 41 H 8.176000 8.844849 10.138378 7.348759 5.423021 42 H 10.993686 12.213688 13.900992 11.567017 9.466503 43 H 9.610211 11.098923 13.062580 11.485940 9.182612 44 H 5.522587 6.719303 8.685091 7.983357 5.777419 45 H 4.826377 5.502851 7.206456 6.318720 4.272479 46 H 5.800084 6.802257 8.358594 6.287220 3.970693 47 H 5.429718 6.936739 8.818387 7.499554 5.132855 48 H 6.718228 8.072458 9.857060 7.990463 5.625043 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517424 0.000000 44 H 4.657500 6.246346 4.715464 0.000000 45 H 4.478291 7.181651 6.118513 1.767102 0.000000 46 H 3.371594 6.436957 6.187938 4.651613 4.331811 47 H 4.720296 6.816463 6.074749 4.766781 4.906344 48 H 3.315856 5.104036 4.705319 4.427657 4.776914 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389121 0.0704130 0.0657430 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6404190947 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6005672570 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= -0.000003 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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1665. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2240 260. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1665. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 1211 313. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000156 0.000005647 0.000002114 2 9 0.000002851 0.000004250 0.000002064 3 9 -0.000002763 -0.000002377 -0.000001220 4 8 -0.000001022 -0.000001350 -0.000000686 5 7 0.000004788 -0.000001097 0.000000246 6 7 0.000004828 -0.000003990 -0.000001443 7 7 0.000007405 -0.000003298 -0.000000828 8 7 -0.000001579 0.000001269 0.000000176 9 7 -0.000003586 -0.000007435 -0.000003266 10 6 0.000006066 -0.000004453 -0.000000206 11 6 0.000006213 -0.000000728 0.000000576 12 6 0.000003004 0.000000564 0.000000614 13 6 0.000000211 0.000000672 0.000000337 14 6 -0.000001150 0.000003184 0.000001140 15 6 -0.000004015 0.000003355 0.000000814 16 6 -0.000000863 0.000003191 0.000001069 17 6 -0.000000303 0.000003931 0.000001453 18 6 -0.000000996 0.000001745 0.000000694 19 6 -0.000003286 -0.000005845 -0.000002723 20 6 -0.000001580 -0.000000257 -0.000000347 21 6 -0.000000862 -0.000000070 -0.000000119 22 6 -0.000001382 -0.000001911 -0.000000881 23 6 -0.000002635 -0.000003977 -0.000001885 24 6 -0.000003411 -0.000004184 -0.000001999 25 6 -0.000002934 -0.000002335 -0.000001218 26 6 0.000000238 0.000000824 0.000000413 27 6 -0.000001237 -0.000000830 -0.000000562 28 6 -0.000001359 -0.000000714 -0.000000403 29 6 0.000000027 0.000000967 0.000000389 30 6 0.000001404 0.000002764 0.000001103 31 6 0.000001395 0.000002650 0.000001267 32 1 0.000006563 -0.000006670 -0.000001798 33 1 0.000006855 0.000000888 0.000001205 34 1 -0.000001249 -0.000001210 -0.000000574 35 1 -0.000000126 0.000004752 0.000001804 36 1 0.000000089 0.000004819 0.000001885 37 1 0.000000128 0.000001518 0.000000623 38 1 -0.000000802 -0.000001722 -0.000000774 39 1 -0.000004431 -0.000005790 -0.000002775 40 1 -0.000003484 -0.000002494 -0.000001409 41 1 -0.000002302 -0.000002242 -0.000001154 42 1 -0.000000189 0.000001067 0.000000404 43 1 0.000002402 0.000004164 0.000001895 44 1 0.000004028 0.000002353 0.000001383 45 1 0.000003113 0.000000102 0.000000407 46 1 -0.000005034 0.000001774 0.000000050 47 1 -0.000004960 0.000005021 0.000001317 48 1 -0.000004223 0.000003507 0.000000831 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007435 RMS 0.000002783 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 0.000000062 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= 5.91D-11 DEPred=-2.21D-11 R=-2.67D+00 Trust test=-2.67D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-1.01579944D-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= 2.18302831D-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 3.27146 -0.00000 0.00000 0.00000 0.00000 3.27146 R2 3.23498 0.00000 0.00000 -0.00000 -0.00000 3.23498 R3 2.56207 0.00000 0.00000 -0.00000 -0.00000 2.56207 R4 2.53989 -0.00000 0.00000 0.00000 0.00000 2.53989 R5 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R6 1.83792 0.00000 0.00000 -0.00000 -0.00000 1.83791 R7 2.54863 0.00000 0.00000 0.00000 0.00000 2.54863 R8 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R9 2.72579 0.00000 0.00000 0.00000 0.00000 2.72579 R10 2.49241 -0.00000 0.00000 -0.00000 -0.00000 2.49241 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49187 -0.00000 0.00000 0.00000 0.00000 2.49187 R13 2.45953 -0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19096 0.00000 0.00000 0.00000 0.00000 2.19096 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05480 -0.00000 0.00000 -0.00000 -0.00000 2.05480 R21 2.94839 -0.00000 0.00000 -0.00000 -0.00000 2.94839 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 -0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05907 0.00000 0.00000 0.00000 0.00000 2.05907 R26 2.05670 -0.00000 0.00000 -0.00000 -0.00000 2.05670 R27 2.05669 -0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58397 0.00000 0.00000 0.00000 0.00000 2.58397 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69667 -0.00000 0.00000 -0.00000 -0.00000 2.69667 R33 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R34 2.64236 -0.00000 0.00000 -0.00000 -0.00000 2.64236 R35 2.60987 -0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64087 -0.00000 0.00000 -0.00000 -0.00000 2.64087 R40 2.61221 -0.00000 0.00000 0.00000 0.00000 2.61221 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62874 -0.00000 0.00000 -0.00000 -0.00000 2.62874 R44 2.62672 0.00000 0.00000 -0.00000 -0.00000 2.62672 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85433 0.00000 0.00000 -0.00000 -0.00000 1.85433 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12737 -0.00000 0.00000 -0.00000 -0.00000 2.12737 A5 2.23743 -0.00000 0.00000 -0.00000 -0.00000 2.23743 A6 1.78478 -0.00000 0.00000 0.00000 0.00000 1.78478 A7 1.78531 0.00000 0.00000 0.00000 0.00000 1.78531 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01154 0.00000 0.00000 -0.00000 -0.00000 2.01154 A10 2.12122 0.00000 0.00000 0.00000 0.00000 2.12122 A11 2.15040 -0.00000 0.00000 0.00000 0.00000 2.15040 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13894 0.00000 0.00000 0.00000 0.00000 2.13895 A14 2.21680 0.00000 0.00000 -0.00000 -0.00000 2.21680 A15 1.97138 -0.00000 0.00000 -0.00000 -0.00000 1.97138 A16 1.87805 0.00000 0.00000 -0.00000 -0.00000 1.87805 A17 1.88557 0.00000 0.00000 0.00000 0.00000 1.88557 A18 1.93271 0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.89600 0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89846 -0.00000 0.00000 -0.00000 -0.00000 1.89845 A21 1.91363 -0.00000 0.00000 0.00000 0.00000 1.91363 A22 1.92782 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A23 1.86737 0.00000 0.00000 -0.00000 -0.00000 1.86737 A24 1.90082 0.00000 0.00000 0.00000 0.00000 1.90082 A25 1.93953 -0.00000 0.00000 -0.00000 -0.00000 1.93953 A26 1.91474 -0.00000 0.00000 -0.00000 -0.00000 1.91474 A27 1.94185 -0.00000 0.00000 -0.00000 -0.00000 1.94185 A28 1.91654 0.00000 0.00000 0.00000 0.00000 1.91654 A29 1.87955 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91611 -0.00000 0.00000 -0.00000 -0.00000 1.91611 A31 1.91165 0.00000 0.00000 -0.00000 -0.00000 1.91165 A32 1.89729 -0.00000 0.00000 -0.00000 -0.00000 1.89729 A33 1.91840 0.00000 0.00000 -0.00000 -0.00000 1.91840 A34 1.92619 0.00000 0.00000 0.00000 0.00000 1.92619 A35 1.92875 -0.00000 0.00000 -0.00000 -0.00000 1.92875 A36 1.89860 0.00000 0.00000 0.00000 0.00000 1.89860 A37 1.89715 0.00000 0.00000 0.00000 0.00000 1.89715 A38 1.89412 0.00000 0.00000 -0.00000 -0.00000 1.89412 A39 1.98586 0.00000 0.00000 -0.00000 -0.00000 1.98586 A40 2.15092 -0.00000 0.00000 -0.00000 -0.00000 2.15092 A41 2.14637 0.00000 0.00000 0.00000 0.00000 2.14637 A42 1.92942 -0.00000 0.00000 0.00000 0.00000 1.92942 A43 2.10526 -0.00000 0.00000 -0.00000 -0.00000 2.10526 A44 2.24838 0.00000 0.00000 0.00000 0.00000 2.24839 A45 1.98931 -0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08563 0.00000 0.00000 0.00000 0.00000 2.08563 A47 2.20822 0.00000 0.00000 0.00000 0.00000 2.20822 A48 2.11560 0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.09200 0.00000 0.00000 0.00000 0.00000 2.09200 A50 2.07558 -0.00000 0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 -0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09869 0.00000 0.00000 0.00000 0.00000 2.09869 A53 2.07607 -0.00000 0.00000 -0.00000 -0.00000 2.07607 A54 2.08995 -0.00000 0.00000 0.00000 0.00000 2.08995 A55 2.09985 -0.00000 0.00000 -0.00000 -0.00000 2.09985 A56 2.09336 0.00000 0.00000 -0.00000 -0.00000 2.09336 A57 2.09376 -0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09498 0.00000 0.00000 0.00000 0.00000 2.09498 A59 2.09444 0.00000 0.00000 -0.00000 -0.00000 2.09444 A60 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A61 2.09333 0.00000 0.00000 0.00000 0.00000 2.09333 A62 2.10009 -0.00000 0.00000 -0.00000 -0.00000 2.10009 A63 2.10828 0.00000 0.00000 0.00000 0.00000 2.10828 A64 2.08216 -0.00000 0.00000 0.00000 0.00000 2.08217 A65 2.09272 -0.00000 0.00000 -0.00000 -0.00000 2.09272 A66 2.10367 0.00000 0.00000 0.00000 0.00000 2.10367 A67 2.13468 -0.00000 0.00000 -0.00000 -0.00000 2.13468 A68 2.04482 0.00000 0.00000 0.00000 0.00000 2.04482 A69 2.08939 0.00000 0.00000 -0.00000 -0.00000 2.08939 A70 2.09042 -0.00000 0.00000 0.00000 0.00000 2.09042 A71 2.10338 -0.00000 0.00000 -0.00000 -0.00000 2.10338 A72 2.06839 -0.00000 0.00000 -0.00000 -0.00000 2.06839 A73 2.07459 -0.00000 0.00000 0.00000 0.00000 2.07459 A74 2.14020 0.00000 0.00000 0.00000 0.00000 2.14020 A75 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 A76 2.09992 0.00000 0.00000 0.00000 0.00000 2.09992 A77 2.12063 -0.00000 0.00000 -0.00000 -0.00000 2.12063 A78 2.07782 -0.00000 0.00000 -0.00000 -0.00000 2.07782 A79 2.12174 0.00000 0.00000 -0.00000 -0.00000 2.12174 A80 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A81 2.07383 -0.00000 0.00000 -0.00000 -0.00000 2.07383 A82 2.05767 0.00000 0.00000 0.00000 0.00000 2.05767 A83 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14146 -0.00000 0.00000 0.00000 0.00000 3.14146 A85 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D1 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D2 3.13293 -0.00000 0.00000 -0.00001 -0.00001 3.13292 D3 0.00533 0.00000 0.00000 0.00000 0.00000 0.00533 D4 -3.12094 -0.00000 0.00000 -0.00000 -0.00000 -3.12095 D5 1.24346 0.00000 0.00000 -0.00001 -0.00001 1.24344 D6 -0.85138 -0.00000 0.00000 -0.00002 -0.00002 -0.85140 D7 -2.93462 -0.00000 0.00000 -0.00002 -0.00002 -2.93464 D8 0.00644 0.00000 0.00000 0.00001 0.00001 0.00645 D9 3.07608 0.00000 0.00000 0.00000 0.00000 3.07608 D10 -0.00818 0.00000 0.00000 -0.00000 -0.00000 -0.00818 D11 -3.13728 -0.00000 0.00000 -0.00000 -0.00000 -3.13728 D12 -3.07202 0.00000 0.00000 0.00000 0.00000 -3.07202 D13 0.08207 -0.00000 0.00000 -0.00000 -0.00000 0.08207 D14 -1.34771 0.00000 0.00000 0.00002 0.00002 -1.34769 D15 2.79689 0.00000 0.00000 0.00002 0.00002 2.79691 D16 0.74990 0.00000 0.00000 0.00002 0.00002 0.74992 D17 1.70768 0.00000 0.00000 0.00002 0.00002 1.70770 D18 -0.43091 0.00000 0.00000 0.00002 0.00002 -0.43089 D19 -2.47790 -0.00000 0.00000 0.00002 0.00002 -2.47788 D20 -0.00287 -0.00000 0.00000 -0.00001 -0.00001 -0.00288 D21 3.13049 0.00000 0.00000 0.00000 0.00000 3.13049 D22 -0.00180 0.00000 0.00000 0.00001 0.00001 -0.00179 D23 -3.13501 -0.00000 0.00000 -0.00000 -0.00000 -3.13501 D24 0.00589 -0.00000 0.00000 -0.00001 -0.00001 0.00588 D25 3.13429 -0.00000 0.00000 -0.00000 -0.00000 3.13428 D26 -0.00627 0.00000 0.00000 -0.00000 -0.00000 -0.00628 D27 -3.13869 0.00000 0.00000 0.00001 0.00001 -3.13868 D28 0.01062 0.00000 0.00000 0.00000 0.00000 0.01062 D29 -3.13840 0.00000 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-0.00000 -0.00298 D121 3.12265 0.00000 0.00000 0.00000 0.00000 3.12265 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 0.00000 0.00000 0.00000 0.00000 -0.01617 D124 -3.13695 0.00000 0.00000 -0.00000 -0.00000 -3.13695 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000281 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-3.424801D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902574 8.103132 6.706887 2 9 0 -1.698129 11.030780 3.033328 3 9 0 2.321040 9.169915 -0.074343 4 8 0 1.177341 8.315330 4.492180 5 7 0 1.079684 11.286608 4.980816 6 7 0 2.365408 11.070293 5.325852 7 7 0 2.158774 13.024910 4.211948 8 7 0 -0.480473 7.326292 6.511771 9 7 0 3.576962 4.014988 12.028684 10 6 0 2.968360 12.140006 4.844463 11 6 0 0.977442 12.448234 4.315455 12 6 0 0.046923 10.313775 5.240815 13 6 0 0.063491 9.133603 4.239441 14 6 0 -1.258094 8.319206 4.395839 15 6 0 -1.262417 7.089524 3.487059 16 6 0 -1.427850 7.895333 5.824282 17 6 0 -2.170523 7.374844 8.072254 18 6 0 -0.877189 7.027849 7.795469 19 6 0 2.820684 4.525152 11.313141 20 6 0 0.069110 6.385340 8.712504 21 6 0 -0.209309 6.270892 10.078625 22 6 0 0.686410 5.659982 10.934118 23 6 0 1.889789 5.153221 10.432605 24 6 0 2.181299 5.264749 9.070416 25 6 0 1.275657 5.875401 8.223229 26 6 0 0.192688 9.629687 2.811838 27 6 0 1.221287 9.171728 1.994932 28 6 0 1.317602 9.628086 0.693554 29 6 0 0.423881 10.533478 0.153342 30 6 0 -0.604498 11.000367 0.960168 31 6 0 -0.698082 10.542392 2.259020 32 1 0 4.029028 12.289370 4.960833 33 1 0 0.037756 12.824089 3.946435 34 1 0 0.992101 7.854236 5.328239 35 1 0 -2.085126 8.974998 4.125269 36 1 0 -2.727362 7.232192 8.981973 37 1 0 -1.127463 6.672797 10.482547 38 1 0 0.464581 5.578177 11.988074 39 1 0 3.110567 4.872120 8.684017 40 1 0 1.494815 5.956522 7.169173 41 1 0 1.937702 8.464918 2.381618 42 1 0 0.534343 10.864942 -0.868187 43 1 0 -1.329095 11.713550 0.596356 44 1 0 -0.907546 10.831500 5.209369 45 1 0 0.199107 9.920982 6.243256 46 1 0 -0.411949 6.452176 3.721624 47 1 0 -2.177909 6.517996 3.627581 48 1 0 -1.197600 7.387352 2.442087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849417 0.000000 3 F 8.626080 5.410560 0.000000 4 O 4.647113 4.215477 4.784506 0.000000 5 N 5.382585 3.402118 5.619252 3.012772 0.000000 6 N 6.201850 4.665787 5.724990 3.113893 1.348677 7 N 7.487714 4.499045 5.767114 4.818908 2.185701 8 N 2.551103 5.225465 7.390827 2.793795 4.523496 9 N 9.328389 12.568387 13.214912 9.002779 10.430019 10 C 7.364295 5.127057 5.782311 4.237924 2.077012 11 C 6.297093 3.288117 5.641184 4.141507 1.342585 12 C 3.966842 2.903843 5.893296 2.414970 1.442428 13 C 3.993458 2.856098 4.868940 1.405029 2.493534 14 C 2.844634 3.066382 5.789338 2.437343 3.822680 15 C 3.752973 3.991142 5.463770 2.909517 5.033117 16 C 1.731180 4.206365 7.104401 2.955996 4.301152 17 C 1.711879 6.243380 9.474358 4.990956 5.951700 18 C 2.538391 6.274981 8.760768 4.097611 5.467051 19 C 8.171609 11.458541 12.308463 7.974430 9.425853 20 C 3.975452 7.546939 9.488611 4.771182 6.242530 21 C 4.688219 8.631879 10.857706 6.108265 7.266812 22 C 6.059643 9.846521 11.669527 6.985016 8.200938 23 C 6.749052 10.107827 11.256810 6.767213 8.246012 24 C 6.283984 9.205624 9.944670 5.592336 7.362144 25 C 4.971890 7.896607 8.988680 4.459109 6.311324 26 C 5.204078 2.363748 3.615427 2.349602 2.869951 27 C 6.352216 3.613493 2.343365 2.640378 3.661732 28 C 7.503036 4.066538 1.344051 4.021512 4.603034 29 C 7.740855 3.611725 2.347415 4.930862 4.929685 30 C 6.833733 2.344130 3.602713 4.781159 4.368526 31 C 5.531120 1.355791 4.055043 3.669335 3.335039 32 H 8.283743 6.172492 6.164513 4.913730 3.115215 33 H 6.209112 2.657635 5.893474 4.682456 2.125890 34 H 4.138975 4.753355 5.717079 0.972583 3.451022 35 H 2.844841 2.359733 6.090077 3.348653 4.011424 36 H 2.442387 7.132669 10.547890 6.047986 6.851360 37 H 4.410498 8.649193 11.383132 6.625295 7.511843 38 H 6.753079 10.704937 12.721987 8.011771 9.059040 39 H 7.106782 9.642766 9.787915 5.758868 7.680094 40 H 4.915148 7.283419 7.967250 3.582047 5.776768 41 H 6.501316 4.497515 2.583740 2.248332 3.931153 42 H 8.764801 4.498139 2.587584 5.970552 5.889485 43 H 7.269769 2.557575 4.499266 5.745220 5.020755 44 H 3.696849 2.323766 6.411103 3.345478 2.051449 45 H 3.624908 3.890346 6.706620 2.569304 2.057694 46 H 4.223821 4.805375 5.409686 2.567284 5.213662 47 H 3.538350 4.576957 6.401364 3.903286 5.931510 48 H 4.648419 3.724870 4.678758 3.271753 5.180286 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850050 6.687978 0.000000 9 N 9.806791 12.012132 7.606829 0.000000 10 C 1.318929 1.355934 6.151927 10.862751 0.000000 11 C 2.201379 1.318640 5.760522 11.720540 2.082932 12 C 2.440272 3.587302 3.289153 9.910150 3.467998 13 C 3.198418 4.419641 2.953939 9.960773 4.224070 14 C 4.643616 5.818286 2.463278 10.008216 5.715128 15 C 5.691116 6.889036 3.133109 10.287454 6.726767 16 C 4.971681 6.463440 1.301527 8.865655 6.189019 17 C 6.463261 8.097408 2.300812 7.744389 7.715797 18 C 5.740627 7.617311 1.376348 6.843749 7.044916 19 C 8.882217 11.095537 6.465073 1.159408 9.992578 20 C 6.220224 8.288883 2.455740 5.377792 7.515556 21 C 7.228573 9.254322 3.729591 4.819511 8.481777 22 C 7.971396 10.079563 4.867788 3.501339 9.180518 23 C 7.830510 10.036554 5.070830 2.586426 9.011427 24 C 6.910861 9.155616 4.228670 3.501590 8.108471 25 C 6.047252 8.245347 2.849239 4.820646 7.316187 26 C 3.621647 4.165734 4.410021 11.310545 4.258829 27 C 4.001074 4.543243 5.167539 11.524642 4.470209 28 C 4.963471 4.962366 6.510221 12.848998 5.124918 29 C 5.550906 5.068468 7.178685 13.908860 5.573322 30 C 5.280571 4.723190 6.658416 13.740167 5.399244 31 C 4.366819 4.258925 5.336342 12.503173 4.762319 32 H 2.094521 2.144691 6.882816 10.891477 1.077437 33 H 3.224369 2.146985 6.088948 12.467919 3.140519 34 H 3.496999 5.416927 1.961618 8.143543 4.744204 35 H 5.063488 5.866854 3.314896 10.914436 6.006016 36 H 7.350819 8.954498 3.340548 7.705670 8.581776 37 H 7.624278 9.511524 4.075870 5.620152 8.857434 38 H 8.840910 10.899186 5.825713 3.483120 10.017869 39 H 7.088715 9.347368 4.861809 3.484106 8.220984 40 H 5.505127 7.690782 2.492029 5.632028 6.768389 41 H 3.954672 4.918588 4.919573 10.749648 4.542481 42 H 6.462281 5.754303 8.247161 14.916725 6.339131 43 H 6.035831 5.192051 7.413523 14.629948 6.057754 44 H 3.283721 3.899771 3.763659 10.633848 4.107066 45 H 2.618283 4.195339 2.695616 8.930949 3.814374 46 H 5.622657 7.074593 2.924670 9.531975 6.711086 47 H 6.652012 7.841443 3.442846 10.486283 7.718282 48 H 5.880066 6.795565 4.132836 11.228185 6.761239 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439166 1.547847 0.000000 14 C 4.696058 2.528905 1.560222 0.000000 15 C 5.866770 3.896899 2.549975 1.529058 0.000000 16 C 5.365715 2.892101 2.503824 1.499645 2.477762 17 C 7.054255 4.644505 4.772265 3.903892 4.682956 18 C 6.703039 4.263513 4.238445 3.656525 4.326037 19 C 10.730348 8.836009 8.881281 8.881460 9.192131 20 C 7.544388 5.242682 5.249883 4.912729 5.438209 21 C 8.531240 6.309910 6.508887 6.131036 6.725172 22 C 9.485345 7.381086 7.567878 7.321315 7.829444 23 C 9.563949 7.548653 7.585123 7.508340 7.869325 24 C 8.698355 6.686858 6.541518 6.558262 6.809027 25 C 7.652566 5.486688 5.287324 5.200095 5.508831 26 C 3.289515 2.527678 1.516853 2.516186 3.004278 27 C 4.022410 3.635817 2.525820 3.555064 3.568026 28 C 4.602946 4.770994 3.793498 4.696200 4.572141 29 C 4.614749 5.106148 4.334252 5.072556 5.081151 30 C 3.982061 4.384028 3.832056 4.406773 4.702418 31 C 3.266273 3.081947 2.546909 3.134033 3.707945 32 H 3.123128 4.454047 5.119058 6.635894 7.563716 33 H 1.077244 2.824390 3.702189 4.709051 5.898027 34 H 4.704335 2.636349 1.919525 2.479706 3.009581 35 H 4.634529 2.753615 2.157486 1.089612 2.153875 36 H 7.918905 5.584717 5.822013 4.936899 5.688628 37 H 8.707429 6.489349 6.815446 6.306801 7.009188 38 H 10.311634 8.253838 8.534825 8.253659 8.805336 39 H 9.001781 7.131141 6.870165 7.025388 7.144805 40 H 7.110113 4.980021 4.552566 4.566417 4.737508 41 H 4.530854 3.894654 2.722372 3.780401 3.654377 42 H 5.438133 6.153151 5.413603 6.115846 6.037408 43 H 4.437518 5.042201 4.676269 5.095359 5.453644 44 H 2.639335 1.086296 2.183238 2.663895 4.134570 45 H 3.272495 1.087351 2.157227 2.846414 4.213054 46 H 6.183507 4.174980 2.772045 2.157853 1.088361 47 H 6.752565 4.686186 3.498521 2.163478 1.088354 48 H 5.818319 4.236233 2.805392 2.165446 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715940 6.598200 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714137 3.015061 2.496367 3.708436 1.398893 22 C 5.964672 4.392389 3.763910 2.446757 2.417182 23 C 6.305755 5.195479 4.257333 1.427018 2.791368 24 C 5.521170 4.938339 3.753447 2.446555 2.417678 25 C 4.140534 3.761287 2.479084 3.709156 1.398278 26 C 3.835225 6.192016 5.722830 10.258402 6.734904 27 C 4.828150 7.187977 6.530394 10.534598 7.363236 28 C 6.071599 8.466955 7.874995 11.877492 8.739434 29 C 6.522904 8.911626 8.507898 12.899061 9.517992 30 C 5.829130 8.135024 7.910537 12.682442 9.047151 31 C 4.500064 6.781971 6.560210 11.426548 7.714734 32 H 7.059081 8.501056 7.732382 10.104207 8.038256 33 H 5.474208 7.182837 7.017733 11.440516 8.010861 34 H 2.470609 4.214454 3.203807 7.088411 3.803001 35 H 2.117625 4.259868 4.326762 9.774129 5.691203 36 H 3.478433 1.076107 2.207416 6.598728 2.934284 37 H 4.825376 2.718521 2.721964 4.570572 2.155799 38 H 6.851485 5.050291 4.634634 2.667511 3.396655 39 H 6.157526 5.876036 4.619403 2.667716 3.397221 40 H 3.756287 4.032604 2.677011 4.580308 2.144386 41 H 4.848021 7.102754 6.268856 9.801710 6.920723 42 H 7.580100 9.971387 9.579908 13.921388 10.586450 43 H 6.474546 8.684550 8.601583 13.555191 9.809009 44 H 3.044653 4.662585 4.599630 9.535500 5.744054 45 H 2.631688 3.929784 3.455141 7.854386 4.314493 46 H 2.745164 4.782456 4.140539 8.473161 5.014456 47 H 2.699100 4.526518 4.395807 9.382174 5.560858 48 H 3.427872 5.713626 5.374999 10.150586 6.475085 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421629 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015567 9.053936 8.999723 7.885243 6.674627 27 C 8.706753 9.619122 9.369612 8.139323 7.047015 28 C 10.083738 11.000609 10.733170 9.484540 8.413110 29 C 10.820435 11.834062 11.694414 10.505343 9.356618 30 C 10.279609 11.387091 11.407789 10.316690 9.085831 31 C 8.923611 10.050476 10.126585 9.085123 7.826126 32 H 8.965343 9.529009 9.243444 8.345542 7.704757 33 H 8.978262 10.028604 10.214825 9.380489 8.252735 34 H 5.149420 6.027775 5.844303 4.703565 3.518119 35 H 6.802450 8.064191 8.377853 7.511512 6.139678 36 H 2.909868 4.235157 5.267308 5.289008 4.294267 37 H 1.080595 2.125993 3.378670 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399719 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286575 9.087280 8.705632 7.418924 6.424043 42 H 11.894999 12.899966 12.734555 11.526077 10.397063 43 H 10.990444 12.148138 12.253608 11.212474 9.951779 44 H 6.707931 7.877694 8.206713 7.445628 6.197794 45 H 5.310369 6.355925 6.568150 5.796760 4.630981 46 H 6.362813 7.338531 7.212666 6.061723 4.842017 47 H 6.749254 7.894682 8.044696 7.085039 5.784465 48 H 7.780741 8.868365 8.852779 7.736740 6.467195 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390002 2.373277 2.711019 2.385951 1.380404 32 H 5.139027 5.138061 5.713487 6.260368 6.255911 33 H 3.393452 4.306839 4.736421 4.447870 3.557562 34 H 3.181755 3.591553 4.973208 5.854979 5.614919 35 H 2.709641 3.938198 4.876654 4.949766 4.038842 36 H 7.235001 8.256656 9.528900 9.938488 9.113454 37 H 8.326210 9.154283 10.513632 11.135709 10.472681 38 H 10.034540 10.646554 12.028948 12.830338 12.335226 39 H 8.101294 8.173119 9.470028 10.584974 10.536364 40 H 5.845858 6.097962 7.446169 8.444958 8.270383 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140641 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898797 4.197545 5.176106 5.236881 4.263339 45 H 3.443766 4.433339 5.668863 6.124763 5.451777 46 H 3.360042 3.611771 4.716669 5.485279 5.324355 47 H 3.995972 4.611114 5.522660 5.913015 5.448152 48 H 2.664148 3.038907 3.795325 4.214933 3.949902 31 32 33 34 35 31 C 0.000000 32 H 5.718155 0.000000 33 H 2.931718 4.152732 0.000000 34 H 4.416221 5.387795 5.245913 0.000000 35 H 2.804193 7.004720 4.399330 3.488921 0.000000 36 H 7.763601 9.348445 8.016971 5.250820 5.199751 37 H 9.098600 9.414065 9.050795 5.696950 6.828780 38 H 10.984066 10.350242 10.832977 7.057771 8.936616 39 H 9.377547 8.349926 9.752982 4.964087 8.038098 40 H 7.067433 7.169656 7.724800 2.691297 5.585027 41 H 3.358316 5.064823 5.006079 3.154310 4.414028 42 H 3.376734 6.944011 5.221632 6.904316 5.947109 43 H 2.129375 6.934674 3.784786 6.532455 4.530394 44 H 2.971871 5.153341 2.541458 3.533680 2.451237 45 H 4.131008 4.682111 3.705327 2.395315 3.255529 46 H 4.353269 7.438465 6.391718 2.553104 3.054028 47 H 4.500956 8.579766 6.691610 3.837543 2.508618 48 H 3.199579 7.595492 5.774710 3.652759 2.478190 36 37 38 39 40 36 H 0.000000 37 H 2.263696 0.000000 38 H 4.686247 2.449370 0.000000 39 H 6.303977 4.943485 4.291451 0.000000 40 H 4.768684 4.285772 4.942301 2.466036 0.000000 41 H 8.176008 8.844885 10.138410 7.348744 5.422996 42 H 10.993691 12.213715 13.901014 11.566998 9.466480 43 H 9.610218 11.098946 13.062592 11.485905 9.182579 44 H 5.522616 6.719344 8.685102 7.983272 5.777334 45 H 4.826425 5.502916 7.206482 6.318617 4.272368 46 H 5.800072 6.802258 8.358611 6.287292 3.970770 47 H 5.429686 6.936711 8.818383 7.499630 5.132936 48 H 6.718211 8.072454 9.857071 7.990519 5.625097 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657502 6.246346 4.715463 0.000000 45 H 4.478290 7.181647 6.118510 1.767101 0.000000 46 H 3.371588 6.436951 6.187933 4.651611 4.331816 47 H 4.720294 6.816463 6.074750 4.766780 4.906350 48 H 3.315859 5.104034 4.705316 4.427656 4.776919 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389120 0.0704132 0.0657428 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6405801279 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6007282867 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= 0.000006 -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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1665. Iteration 1 A*A^-1 deviation from orthogonality is 3.30D-15 for 1709 1591. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1665. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 2746 2630. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000087 0.000005655 0.000002222 2 9 0.000002889 0.000004328 0.000001947 3 9 -0.000002689 -0.000002402 -0.000001284 4 8 -0.000001140 -0.000001324 -0.000000574 5 7 0.000004600 -0.000001407 -0.000000101 6 7 0.000004429 -0.000003292 -0.000000050 7 7 0.000007229 -0.000002681 0.000000473 8 7 -0.000001369 0.000001321 0.000000372 9 7 -0.000003662 -0.000007433 -0.000003328 10 6 0.000006333 -0.000005137 -0.000002133 11 6 0.000006622 -0.000001088 0.000000160 12 6 0.000003149 0.000000484 0.000000610 13 6 0.000000286 0.000000920 0.000000349 14 6 -0.000001079 0.000003105 0.000001083 15 6 -0.000004010 0.000003373 0.000000793 16 6 -0.000000921 0.000003105 0.000001112 17 6 -0.000000187 0.000004076 0.000001568 18 6 -0.000001214 0.000001574 0.000000425 19 6 -0.000003139 -0.000005893 -0.000002616 20 6 -0.000001667 -0.000000229 -0.000000285 21 6 -0.000000852 -0.000000039 -0.000000119 22 6 -0.000001382 -0.000001852 -0.000000906 23 6 -0.000002731 -0.000003953 -0.000001829 24 6 -0.000003456 -0.000004207 -0.000002087 25 6 -0.000002861 -0.000002375 -0.000001275 26 6 0.000000120 0.000000866 0.000000299 27 6 -0.000001271 -0.000000843 -0.000000430 28 6 -0.000001368 -0.000000697 -0.000000497 29 6 -0.000000097 0.000001059 0.000000409 30 6 0.000001353 0.000002712 0.000001300 31 6 0.000001517 0.000002563 0.000001083 32 1 0.000006535 -0.000006638 -0.000001710 33 1 0.000006810 0.000000867 0.000001175 34 1 -0.000001389 -0.000001111 -0.000000688 35 1 -0.000000097 0.000004716 0.000001816 36 1 0.000000137 0.000004814 0.000001870 37 1 0.000000154 0.000001576 0.000000607 38 1 -0.000000785 -0.000001706 -0.000000760 39 1 -0.000004409 -0.000005838 -0.000002786 40 1 -0.000003513 -0.000002532 -0.000001389 41 1 -0.000002264 -0.000002243 -0.000001130 42 1 -0.000000165 0.000001059 0.000000389 43 1 0.000002418 0.000004142 0.000001894 44 1 0.000004135 0.000002302 0.000001412 45 1 0.000003124 0.000000052 0.000000411 46 1 -0.000005034 0.000001763 0.000000059 47 1 -0.000004976 0.000005016 0.000001317 48 1 -0.000004201 0.000003470 0.000000820 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007433 RMS 0.000002786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000521 RMS 0.000000071 Search for a local minimum. Step number 152 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 152 DE= -5.00D-12 DEPred=-3.42D-11 R= 1.46D-01 Trust test= 1.46D-01 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-1.41757162D-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= 2.18302826D-03 Quartic linear search produced a step of -0.45005. Iteration 1 RMS(Cart)= 0.00001843 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 0.00000 -0.00000 0.00000 -0.00000 3.27146 R2 3.23498 -0.00000 0.00000 0.00000 0.00000 3.23498 R3 2.56207 -0.00000 0.00000 0.00000 0.00000 2.56207 R4 2.53989 0.00000 -0.00000 0.00000 0.00000 2.53989 R5 2.65512 -0.00000 -0.00000 -0.00000 -0.00000 2.65512 R6 1.83791 -0.00000 0.00000 -0.00000 -0.00000 1.83791 R7 2.54863 0.00000 -0.00000 0.00000 0.00000 2.54863 R8 2.53712 -0.00000 -0.00000 0.00000 0.00000 2.53712 R9 2.72579 -0.00000 -0.00000 0.00000 -0.00000 2.72579 R10 2.49241 0.00000 0.00000 0.00000 0.00000 2.49241 R11 2.56234 -0.00000 -0.00000 -0.00000 -0.00000 2.56234 R12 2.49187 -0.00000 -0.00000 -0.00000 -0.00000 2.49187 R13 2.45953 0.00000 0.00000 -0.00000 0.00000 2.45953 R14 2.60092 -0.00000 -0.00000 0.00000 -0.00000 2.60092 R15 2.19096 -0.00000 -0.00000 0.00000 -0.00000 2.19096 R16 2.03606 -0.00000 -0.00000 -0.00000 -0.00000 2.03606 R17 2.03570 0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92501 -0.00000 -0.00000 0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 -0.00000 -0.00000 -0.00000 2.05280 R20 2.05480 0.00000 0.00000 -0.00000 0.00000 2.05480 R21 2.94839 0.00000 0.00000 -0.00000 0.00000 2.94839 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 -0.00000 0.00000 -0.00000 2.88950 R24 2.83392 0.00000 -0.00000 -0.00000 -0.00000 2.83392 R25 2.05907 -0.00000 -0.00000 -0.00000 -0.00000 2.05907 R26 2.05670 -0.00000 0.00000 -0.00000 -0.00000 2.05670 R27 2.05669 0.00000 -0.00000 0.00000 -0.00000 2.05669 R28 2.05700 0.00000 0.00000 -0.00000 0.00000 2.05700 R29 2.58397 -0.00000 -0.00000 -0.00000 -0.00000 2.58397 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 -0.00000 -0.00000 -0.00000 -0.00000 2.77040 R32 2.69667 0.00000 0.00000 -0.00000 0.00000 2.69667 R33 2.64352 -0.00000 -0.00000 0.00000 -0.00000 2.64352 R34 2.64236 0.00000 0.00000 -0.00000 0.00000 2.64236 R35 2.60987 -0.00000 0.00000 -0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64087 0.00000 0.00000 -0.00000 0.00000 2.64087 R40 2.61221 -0.00000 -0.00000 -0.00000 -0.00000 2.61221 R41 2.04143 0.00000 0.00000 -0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 0.00000 2.04024 R43 2.62874 0.00000 0.00000 -0.00000 0.00000 2.62874 R44 2.62672 0.00000 0.00000 0.00000 0.00000 2.62672 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 0.00000 2.61186 R48 2.62292 -0.00000 -0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 -0.00000 -0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 -0.00000 0.00000 -0.00000 2.04058 A1 1.56208 -0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85433 -0.00000 0.00000 -0.00000 0.00000 1.85433 A3 1.91575 -0.00000 -0.00000 -0.00000 -0.00000 1.91575 A4 2.12737 0.00000 0.00000 0.00000 0.00000 2.12737 A5 2.23743 0.00000 0.00000 0.00000 0.00000 2.23743 A6 1.78478 -0.00000 -0.00000 -0.00000 -0.00000 1.78478 A7 1.78531 -0.00000 -0.00000 -0.00000 -0.00000 1.78531 A8 1.95806 -0.00000 -0.00000 0.00000 -0.00000 1.95806 A9 2.01154 0.00000 0.00000 0.00000 0.00000 2.01154 A10 2.12122 -0.00000 -0.00000 -0.00000 -0.00000 2.12122 A11 2.15040 -0.00000 -0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13895 -0.00000 -0.00000 0.00000 -0.00000 2.13894 A14 2.21680 -0.00000 0.00000 -0.00000 0.00000 2.21680 A15 1.97138 0.00000 0.00000 0.00000 0.00000 1.97138 A16 1.87805 -0.00000 0.00000 -0.00000 0.00000 1.87805 A17 1.88557 -0.00000 -0.00000 0.00000 -0.00000 1.88557 A18 1.93271 -0.00000 0.00000 -0.00000 0.00000 1.93271 A19 1.89600 -0.00000 -0.00000 0.00000 -0.00000 1.89600 A20 1.89845 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.455882D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902566 8.103149 6.706893 2 9 0 -1.698135 11.030773 3.033319 3 9 0 2.321052 9.169918 -0.074336 4 8 0 1.177344 8.315340 4.492186 5 7 0 1.079672 11.286616 4.980818 6 7 0 2.365395 11.070311 5.325866 7 7 0 2.158759 13.024921 4.211950 8 7 0 -0.480472 7.326289 6.511770 9 7 0 3.576956 4.014961 12.028674 10 6 0 2.968346 12.140022 4.844471 11 6 0 0.977431 12.448238 4.315449 12 6 0 0.046914 10.313780 5.240814 13 6 0 0.063491 9.133607 4.239442 14 6 0 -1.258091 8.319203 4.395839 15 6 0 -1.262406 7.089519 3.487063 16 6 0 -1.427848 7.895334 5.824283 17 6 0 -2.170515 7.374861 8.072260 18 6 0 -0.877185 7.027854 7.795471 19 6 0 2.820679 4.525131 11.313133 20 6 0 0.069112 6.385340 8.712504 21 6 0 -0.209294 6.270914 10.078629 22 6 0 0.686423 5.659997 10.934119 23 6 0 1.889786 5.153208 10.432600 24 6 0 2.181285 5.264714 9.070405 25 6 0 1.275644 5.875372 8.223222 26 6 0 0.192689 9.629688 2.811837 27 6 0 1.221293 9.171731 1.994936 28 6 0 1.317610 9.628086 0.693557 29 6 0 0.423886 10.533473 0.153340 30 6 0 -0.604498 11.000359 0.960162 31 6 0 -0.698083 10.542387 2.259015 32 1 0 4.029012 12.289392 4.960850 33 1 0 0.037745 12.824087 3.946421 34 1 0 0.992101 7.854243 5.328243 35 1 0 -2.085125 8.974992 4.125265 36 1 0 -2.727350 7.232216 8.981982 37 1 0 -1.127436 6.672843 10.482556 38 1 0 0.464605 5.578210 11.988079 39 1 0 3.110541 4.872062 8.684002 40 1 0 1.494792 5.956477 7.169162 41 1 0 1.937710 8.464925 2.381626 42 1 0 0.534349 10.864935 -0.868189 43 1 0 -1.329096 11.713538 0.596347 44 1 0 -0.907557 10.831501 5.209363 45 1 0 0.199097 9.920989 6.243255 46 1 0 -0.411937 6.452174 3.721633 47 1 0 -2.177896 6.517988 3.627582 48 1 0 -1.197586 7.387344 2.442089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849411 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647108 4.215477 4.784506 0.000000 5 N 5.382567 3.402120 5.619254 3.012770 0.000000 6 N 6.201830 4.665791 5.725002 3.113897 1.348677 7 N 7.487696 4.499048 5.767117 4.818907 2.185701 8 N 2.551103 5.225469 7.390825 2.793795 4.523500 9 N 9.328389 12.568397 13.214906 9.002780 10.430037 10 C 7.364276 5.127060 5.782316 4.237923 2.077012 11 C 6.297077 3.288117 5.641180 4.141504 1.342585 12 C 3.966826 2.903844 5.893296 2.414969 1.442428 13 C 3.993451 2.856099 4.868940 1.405029 2.493534 14 C 2.844635 3.066384 5.789339 2.437343 3.822680 15 C 3.752982 3.991144 5.463771 2.909517 5.033117 16 C 1.731180 4.206366 7.104401 2.955995 4.301149 17 C 1.711879 6.243378 9.474357 4.990951 5.951686 18 C 2.538391 6.274983 8.760766 4.097609 5.467048 19 C 8.171609 11.458550 12.308458 7.974431 9.425869 20 C 3.975452 7.546943 9.488607 4.771180 6.242533 21 C 4.688220 8.631877 10.857697 6.108256 7.266800 22 C 6.059643 9.846522 11.669518 6.985009 8.200932 23 C 6.749051 10.107834 11.256805 6.767213 8.246024 24 C 6.283983 9.205637 9.944670 5.592344 7.362173 25 C 4.971889 7.896620 8.988681 4.459118 6.311351 26 C 5.204074 2.363748 3.615427 2.349602 2.869952 27 C 6.352214 3.613493 2.343365 2.640378 3.661733 28 C 7.503035 4.066538 1.344051 4.021512 4.603036 29 C 7.740853 3.611725 2.347415 4.930862 4.929688 30 C 6.833730 2.344130 3.602713 4.781159 4.368529 31 C 5.531116 1.355791 4.055043 3.669335 3.335042 32 H 8.283724 6.172497 6.164524 4.913731 3.115215 33 H 6.209097 2.657632 5.893464 4.682451 2.125889 34 H 4.138969 4.753356 5.717078 0.972583 3.451023 35 H 2.844841 2.359734 6.090077 3.348653 4.011424 36 H 2.442387 7.132665 10.547889 6.047980 6.851343 37 H 4.410498 8.649184 11.383120 6.625280 7.511814 38 H 6.753080 10.704935 12.721975 8.011760 9.059025 39 H 7.106781 9.642785 9.787919 5.758883 7.680137 40 H 4.915145 7.283438 7.967257 3.582068 5.776813 41 H 6.501315 4.497515 2.583741 2.248332 3.931154 42 H 8.764800 4.498138 2.587584 5.970553 5.889488 43 H 7.269765 2.557575 4.499266 5.745220 5.020759 44 H 3.696832 2.323767 6.411104 3.345478 2.051449 45 H 3.624888 3.890347 6.706621 2.569303 2.057693 46 H 4.223829 4.805377 5.409689 2.567285 5.213662 47 H 3.538366 4.576958 6.401364 3.903287 5.931511 48 H 4.648428 3.724872 4.678758 3.271752 5.180287 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850054 6.687982 0.000000 9 N 9.806807 12.012153 7.606828 0.000000 10 C 1.318929 1.355934 6.151931 10.862771 0.000000 11 C 2.201379 1.318640 5.760527 11.720560 2.082932 12 C 2.440272 3.587302 3.289159 9.910164 3.467998 13 C 3.198422 4.419641 2.953941 9.960778 4.224071 14 C 4.643619 5.818286 2.463278 10.008214 5.715129 15 C 5.691120 6.889037 3.133103 10.287441 6.726768 16 C 4.971678 6.463437 1.301527 8.865654 6.189016 17 C 6.463243 8.097393 2.300812 7.744389 7.715780 18 C 5.740621 7.617308 1.376348 6.843749 7.044910 19 C 8.882231 11.095555 6.465073 1.159408 9.992595 20 C 6.220224 8.288886 2.455740 5.377792 7.515557 21 C 7.228554 9.254307 3.729590 4.819511 8.481759 22 C 7.971383 10.079555 4.867787 3.501339 9.180507 23 C 7.830520 10.036568 5.070830 2.586426 9.011440 24 C 6.910892 9.155649 4.228671 3.501590 8.108505 25 C 6.047281 8.245376 2.849240 4.820646 7.316217 26 C 3.621655 4.165735 4.410022 11.310548 4.258832 27 C 4.001084 4.543244 5.167538 11.524640 4.470213 28 C 4.963482 4.962369 6.510220 12.848996 5.124924 29 C 5.550917 5.068473 7.178685 13.908861 5.573329 30 C 5.280581 4.723195 6.658418 13.740171 5.399250 31 C 4.366827 4.258929 5.336344 12.503179 4.762323 32 H 2.094521 2.144691 6.882818 10.891497 1.077437 33 H 3.224369 2.146985 6.088953 12.467940 3.140519 34 H 3.497004 5.416928 1.961617 8.143545 4.744205 35 H 5.063490 5.866856 3.314897 10.914437 6.006017 36 H 7.350796 8.954479 3.340548 7.705669 8.581754 37 H 7.624240 9.511491 4.075867 5.620152 8.857396 38 H 8.840886 10.899167 5.825712 3.483120 10.017846 39 H 7.088766 9.347418 4.861809 3.484106 8.221038 40 H 5.505178 7.690829 2.492031 5.632028 6.768440 41 H 3.954681 4.918588 4.919572 10.749644 4.542483 42 H 6.462293 5.754308 8.247161 14.916725 6.339138 43 H 6.035840 5.192057 7.413525 14.629953 6.057760 44 H 3.283720 3.899771 3.763665 10.633864 4.107066 45 H 2.618280 4.195339 2.695622 8.930966 3.814374 46 H 5.622662 7.074594 2.924661 9.531957 6.711087 47 H 6.652015 7.841444 3.442839 10.486268 7.718283 48 H 5.880072 6.795567 4.132830 11.228171 6.761240 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439163 1.547847 0.000000 14 C 4.696057 2.528904 1.560222 0.000000 15 C 5.866768 3.896899 2.549975 1.529057 0.000000 16 C 5.365713 2.892099 2.503823 1.499645 2.477762 17 C 7.054243 4.644494 4.772260 3.903892 4.682961 18 C 6.703038 4.263512 4.238444 3.656524 4.326035 19 C 10.730367 8.836022 8.881285 8.881459 9.192118 20 C 7.544393 5.242687 5.249884 4.912728 5.438202 21 C 8.531230 6.309902 6.508881 6.131034 6.725170 22 C 9.485341 7.381083 7.567874 7.321313 7.829439 23 C 9.563963 7.548664 7.585126 7.508339 7.869314 24 C 8.698385 6.686881 6.541528 6.558261 6.809011 25 C 7.652593 5.486711 5.287334 5.200095 5.508816 26 C 3.289512 2.527678 1.516853 2.516186 3.004279 27 C 4.022406 3.635817 2.525820 3.555065 3.568027 28 C 4.602943 4.770995 3.793498 4.696201 4.572142 29 C 4.614747 5.106150 4.334252 5.072557 5.081153 30 C 3.982060 4.384029 3.832056 4.406774 4.702419 31 C 3.266272 3.081949 2.546910 3.134034 3.707946 32 H 3.123128 4.454047 5.119059 6.635895 7.563719 33 H 1.077244 2.824390 3.702184 4.709049 5.898023 34 H 4.704335 2.636351 1.919525 2.479704 3.009576 35 H 4.634529 2.753615 2.157486 1.089612 2.153875 36 H 7.918890 5.584704 5.822007 4.936899 5.688635 37 H 8.707402 6.489328 6.815434 6.306798 7.009191 38 H 10.311621 8.253828 8.534818 8.253657 8.805334 39 H 9.001825 7.131174 6.870181 7.025388 7.144785 40 H 7.110155 4.980057 4.552586 4.566417 4.737487 41 H 4.530849 3.894654 2.722372 3.780401 3.654378 42 H 5.438132 6.153152 5.413603 6.115846 6.037410 43 H 4.437519 5.042202 4.676269 5.095359 5.453645 44 H 2.639337 1.086296 2.183238 2.663895 4.134570 45 H 3.272496 1.087351 2.157227 2.846412 4.213053 46 H 6.183506 4.174979 2.772046 2.157853 1.088361 47 H 6.752564 4.686185 3.498521 2.163478 1.088354 48 H 5.818318 4.236232 2.805392 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715939 6.598199 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714136 3.015062 2.496367 3.708436 1.398893 22 C 5.964671 4.392390 3.763910 2.446757 2.417182 23 C 6.305754 5.195478 4.257332 1.427018 2.791368 24 C 5.521169 4.938337 3.753446 2.446555 2.417678 25 C 4.140534 3.761285 2.479084 3.709155 1.398279 26 C 3.835225 6.192013 5.722829 10.258404 6.734904 27 C 4.828150 7.187975 6.530392 10.534597 7.363234 28 C 6.071599 8.466954 7.874993 11.877490 8.739432 29 C 6.522905 8.911624 8.507897 12.899061 9.517992 30 C 5.829130 8.135022 7.910537 12.682445 9.047152 31 C 4.500064 6.781969 6.560210 11.426553 7.714736 32 H 7.059078 8.501037 7.732375 10.104223 8.038255 33 H 5.474206 7.182828 7.017734 11.440535 8.010867 34 H 2.470606 4.214448 3.203804 7.088412 3.802999 35 H 2.117625 4.259869 4.326763 9.774130 5.691204 36 H 3.478433 1.076107 2.207416 6.598727 2.934284 37 H 4.825375 2.718523 2.721963 4.570572 2.155799 38 H 6.851484 5.050292 4.634634 2.667511 3.396655 39 H 6.157527 5.876034 4.619403 2.667716 3.397221 40 H 3.756287 4.032602 2.677011 4.580308 2.144386 41 H 4.848020 7.102751 6.268853 9.801706 6.920719 42 H 7.580100 9.971386 9.579907 13.921387 10.586449 43 H 6.474546 8.684549 8.601584 13.555196 9.809011 44 H 3.044652 4.662575 4.599631 9.535515 5.744060 45 H 2.631684 3.929769 3.455138 7.854402 4.314498 46 H 2.745163 4.782459 4.140534 8.473144 5.014446 47 H 2.699101 4.526527 4.395806 9.382160 5.560852 48 H 3.427872 5.713631 5.374996 10.150573 6.475078 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015561 9.053932 8.999724 7.885251 6.674635 27 C 8.706746 9.619115 9.369610 8.139327 7.047019 28 C 10.083731 11.000602 10.733168 9.484543 8.413113 29 C 10.820429 11.834057 11.694414 10.505348 9.356623 30 C 10.279605 11.387088 11.407792 10.316698 9.085838 31 C 8.923607 10.050474 10.126589 9.085133 7.826135 32 H 8.965321 9.528994 9.243455 8.345577 7.704788 33 H 8.978256 10.028604 10.214840 9.380517 8.252760 34 H 5.149412 6.027769 5.844304 4.703573 3.518128 35 H 6.802450 8.064190 8.377854 7.511513 6.139679 36 H 2.909870 4.235158 5.267307 5.289006 4.294264 37 H 1.080595 2.125994 3.378670 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399719 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286566 9.087271 8.705628 7.418926 6.424045 42 H 11.894993 12.899961 12.734554 11.526081 10.397067 43 H 10.990441 12.148136 12.253612 11.212483 9.951787 44 H 6.707926 7.877694 8.206726 7.445650 6.197816 45 H 5.310359 6.355922 6.568164 5.796787 4.631008 46 H 6.362808 7.338522 7.212650 6.061702 4.841997 47 H 6.749255 7.894679 8.044684 7.085018 5.784445 48 H 7.780738 8.868359 8.852768 7.736724 6.467180 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390003 2.373276 2.711019 2.385951 1.380404 32 H 5.139033 5.138069 5.713497 6.260379 6.255920 33 H 3.393445 4.306830 4.736412 4.447862 3.557555 34 H 3.181755 3.591552 4.973208 5.854978 5.614919 35 H 2.709641 3.938199 4.876654 4.949766 4.038842 36 H 7.234997 8.256653 9.528898 9.938486 9.113452 37 H 8.326199 9.154270 10.513620 11.135698 10.472671 38 H 10.034532 10.646544 12.028938 12.830329 12.335220 39 H 8.101307 8.173128 9.470036 10.584984 10.536377 40 H 5.845873 6.097974 7.446179 8.444969 8.270396 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898797 4.197545 5.176107 5.236882 4.263340 45 H 3.443766 4.433339 5.668864 6.124764 5.451778 46 H 3.360044 3.611774 4.716672 5.485282 5.324358 47 H 3.995972 4.611114 5.522660 5.913015 5.448152 48 H 2.664148 3.038907 3.795326 4.214934 3.949904 31 32 33 34 35 31 C 0.000000 32 H 5.718161 0.000000 33 H 2.931711 4.152732 0.000000 34 H 4.416221 5.387797 5.245911 0.000000 35 H 2.804194 7.004722 4.399329 3.488919 0.000000 36 H 7.763597 9.348421 8.016960 5.250814 5.199752 37 H 9.098590 9.414022 9.050774 5.696936 6.828778 38 H 10.984061 10.350214 10.832969 7.057761 8.936616 39 H 9.377561 8.349984 9.753022 4.964101 8.038100 40 H 7.067448 7.169709 7.724838 2.691319 5.585029 41 H 3.358316 5.064829 5.006070 3.154309 4.414028 42 H 3.376734 6.944022 5.221624 6.904316 5.947109 43 H 2.129375 6.934683 3.784781 6.532455 4.530395 44 H 2.971872 5.153341 2.541460 3.533681 2.451237 45 H 4.131009 4.682110 3.705329 2.395317 3.255528 46 H 4.353271 7.438468 6.391714 2.553099 3.054028 47 H 4.500957 8.579768 6.691607 3.837539 2.508617 48 H 3.199581 7.595496 5.774705 3.652753 2.478191 36 37 38 39 40 36 H 0.000000 37 H 2.263702 0.000000 38 H 4.686249 2.449370 0.000000 39 H 6.303974 4.943485 4.291451 0.000000 40 H 4.768680 4.285771 4.942301 2.466037 0.000000 41 H 8.176005 8.844871 10.138398 7.348751 5.423006 42 H 10.993689 12.213704 13.901006 11.567007 9.466490 43 H 9.610215 11.098937 13.062587 11.485919 9.182592 44 H 5.522604 6.719326 8.685096 7.983303 5.777366 45 H 4.826408 5.502891 7.206471 6.318656 4.272410 46 H 5.800076 6.802258 8.358605 6.287266 3.970742 47 H 5.429698 6.936722 8.818385 7.499602 5.132906 48 H 6.718217 8.072455 9.857067 7.990499 5.625077 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657502 6.246347 4.715465 0.000000 45 H 4.478290 7.181648 6.118512 1.767101 0.000000 46 H 3.371591 6.436954 6.187935 4.651611 4.331815 47 H 4.720295 6.816464 6.074750 4.766780 4.906349 48 H 3.315858 5.104035 4.705317 4.427656 4.776918 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389121 0.0704131 0.0657429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6404976994 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6006458595 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1665. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2384 615. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1665. Iteration 1 A^-1*A deviation from orthogonality is 3.02D-15 for 2746 2630. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000112 0.000005663 0.000002205 2 9 0.000002896 0.000004271 0.000002001 3 9 -0.000002731 -0.000002387 -0.000001250 4 8 -0.000001039 -0.000001318 -0.000000641 5 7 0.000004765 -0.000001235 0.000000123 6 7 0.000004597 -0.000003764 -0.000001052 7 7 0.000007417 -0.000003190 -0.000000517 8 7 -0.000001424 0.000001231 0.000000289 9 7 -0.000003634 -0.000007420 -0.000003305 10 6 0.000006146 -0.000004583 -0.000000733 11 6 0.000006343 -0.000000863 0.000000563 12 6 0.000003142 0.000000609 0.000000592 13 6 0.000000248 0.000000740 0.000000319 14 6 -0.000001133 0.000003165 0.000001076 15 6 -0.000004013 0.000003393 0.000000816 16 6 -0.000000914 0.000003144 0.000001124 17 6 -0.000000317 0.000003999 0.000001491 18 6 -0.000001077 0.000001724 0.000000506 19 6 -0.000003240 -0.000005851 -0.000002699 20 6 -0.000001612 -0.000000258 -0.000000279 21 6 -0.000000893 -0.000000037 -0.000000116 22 6 -0.000001363 -0.000001904 -0.000000910 23 6 -0.000002626 -0.000003998 -0.000001847 24 6 -0.000003430 -0.000004197 -0.000001994 25 6 -0.000002890 -0.000002359 -0.000001270 26 6 0.000000187 0.000000840 0.000000339 27 6 -0.000001250 -0.000000853 -0.000000484 28 6 -0.000001305 -0.000000761 -0.000000427 29 6 -0.000000056 0.000001043 0.000000377 30 6 0.000001347 0.000002755 0.000001216 31 6 0.000001387 0.000002639 0.000001204 32 1 0.000006555 -0.000006663 -0.000001771 33 1 0.000006799 0.000000898 0.000001182 34 1 -0.000001325 -0.000001186 -0.000000615 35 1 -0.000000121 0.000004735 0.000001799 36 1 0.000000117 0.000004811 0.000001867 37 1 0.000000150 0.000001540 0.000000610 38 1 -0.000000804 -0.000001716 -0.000000750 39 1 -0.000004421 -0.000005803 -0.000002783 40 1 -0.000003500 -0.000002501 -0.000001400 41 1 -0.000002289 -0.000002238 -0.000001146 42 1 -0.000000171 0.000001066 0.000000377 43 1 0.000002419 0.000004147 0.000001898 44 1 0.000004027 0.000002347 0.000001403 45 1 0.000003121 0.000000058 0.000000416 46 1 -0.000005015 0.000001754 0.000000062 47 1 -0.000004972 0.000005020 0.000001321 48 1 -0.000004209 0.000003493 0.000000816 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007420 RMS 0.000002781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000155 RMS 0.000000023 Search for a local minimum. Step number 153 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 153 DE= -9.37D-11 DEPred=-2.46D-11 R= 3.81D+00 Trust test= 3.81D+00 RLast= 5.26D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-1.36197747D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18302829D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001343 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 0.00000 0.00000 0.00000 0.00000 3.27146 R2 3.23498 -0.00000 0.00000 -0.00000 -0.00000 3.23498 R3 2.56207 -0.00000 0.00000 -0.00000 -0.00000 2.56207 R4 2.53989 -0.00000 0.00000 0.00000 0.00000 2.53989 R5 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R6 1.83791 0.00000 0.00000 -0.00000 -0.00000 1.83791 R7 2.54863 -0.00000 0.00000 -0.00000 -0.00000 2.54863 R8 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R9 2.72579 -0.00000 0.00000 0.00000 0.00000 2.72579 R10 2.49241 -0.00000 0.00000 -0.00000 -0.00000 2.49241 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49187 0.00000 0.00000 0.00000 0.00000 2.49187 R13 2.45953 0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19096 -0.00000 0.00000 0.00000 0.00000 2.19096 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05480 0.00000 0.00000 0.00000 0.00000 2.05480 R21 2.94839 -0.00000 0.00000 -0.00000 -0.00000 2.94839 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05907 0.00000 0.00000 0.00000 0.00000 2.05907 R26 2.05670 0.00000 0.00000 0.00000 0.00000 2.05670 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58397 0.00000 0.00000 0.00000 0.00000 2.58397 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69667 -0.00000 0.00000 -0.00000 -0.00000 2.69667 R33 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R34 2.64236 0.00000 0.00000 0.00000 0.00000 2.64236 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64087 -0.00000 0.00000 -0.00000 -0.00000 2.64087 R40 2.61221 0.00000 0.00000 0.00000 0.00000 2.61221 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62874 -0.00000 0.00000 -0.00000 -0.00000 2.62874 R44 2.62672 0.00000 0.00000 0.00000 0.00000 2.62672 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 -0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85433 0.00000 0.00000 -0.00000 -0.00000 1.85433 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12737 -0.00000 0.00000 -0.00000 -0.00000 2.12737 A5 2.23743 0.00000 0.00000 0.00000 0.00000 2.23743 A6 1.78478 0.00000 0.00000 0.00000 0.00000 1.78478 A7 1.78531 0.00000 0.00000 0.00000 0.00000 1.78531 A8 1.95806 -0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01154 -0.00000 0.00000 -0.00000 -0.00000 2.01154 A10 2.12122 0.00000 0.00000 0.00000 0.00000 2.12122 A11 2.15040 -0.00000 0.00000 0.00000 0.00000 2.15040 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13894 0.00000 0.00000 0.00000 0.00000 2.13894 A14 2.21680 0.00000 0.00000 -0.00000 -0.00000 2.21680 A15 1.97138 -0.00000 0.00000 -0.00000 -0.00000 1.97138 A16 1.87805 0.00000 0.00000 -0.00000 -0.00000 1.87805 A17 1.88557 0.00000 0.00000 0.00000 0.00000 1.88557 A18 1.93271 0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.89600 -0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89845 -0.00000 0.00000 -0.00000 -0.00000 1.89845 A21 1.91363 -0.00000 0.00000 0.00000 0.00000 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D85 0.00445 0.00000 0.00000 0.00000 0.00000 0.00445 D86 3.13881 0.00000 0.00000 0.00000 0.00000 3.13881 D87 -3.12359 0.00000 0.00000 -0.00000 -0.00000 -3.12359 D88 0.01076 -0.00000 0.00000 -0.00000 -0.00000 0.01076 D89 3.13788 -0.00000 0.00000 -0.00000 -0.00000 3.13788 D90 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D91 0.00350 -0.00000 0.00000 -0.00000 -0.00000 0.00350 D92 -3.13561 -0.00000 0.00000 -0.00000 -0.00000 -3.13561 D93 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D94 0.00355 -0.00000 0.00000 -0.00000 -0.00000 0.00355 D95 -0.00145 -0.00000 0.00000 0.00000 0.00000 -0.00145 D96 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D97 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D98 -3.13370 -0.00000 0.00000 -0.00000 -0.00000 -3.13370 D99 3.14001 0.00000 0.00000 0.00000 0.00000 3.14001 D100 0.00536 -0.00000 0.00000 0.00000 0.00000 0.00536 D101 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D102 -0.00917 0.00000 0.00000 0.00000 0.00000 -0.00917 D103 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D104 3.13875 0.00000 0.00000 0.00000 0.00000 3.13876 D105 0.02865 0.00000 0.00000 -0.00000 -0.00000 0.02865 D106 -3.13394 -0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11940 0.00000 0.00000 -0.00000 -0.00000 -3.11940 D108 0.00120 -0.00000 0.00000 -0.00000 -0.00000 0.00120 D109 3.14133 0.00000 0.00000 -0.00000 -0.00000 3.14133 D110 -0.00129 0.00000 0.00000 -0.00000 -0.00000 -0.00129 D111 0.00109 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D112 -3.14153 0.00000 0.00000 -0.00000 -0.00000 -3.14153 D113 -3.13827 -0.00000 0.00000 -0.00000 -0.00000 -3.13827 D114 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D115 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D116 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D117 -0.00453 -0.00000 0.00000 0.00000 0.00000 -0.00453 D118 3.13423 -0.00000 0.00000 0.00000 0.00000 3.13423 D119 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12265 -0.00000 0.00000 0.00000 0.00000 3.12265 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 0.00000 0.00000 -0.01617 D124 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 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=-3.135238D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902571 8.103138 6.706889 2 9 0 -1.698131 11.030778 3.033325 3 9 0 2.321042 9.169915 -0.074342 4 8 0 1.177342 8.315334 4.492182 5 7 0 1.079681 11.286611 4.980817 6 7 0 2.365404 11.070299 5.325859 7 7 0 2.158771 13.024912 4.211948 8 7 0 -0.480472 7.326291 6.511771 9 7 0 3.576960 4.014980 12.028681 10 6 0 2.968356 12.140011 4.844466 11 6 0 0.977440 12.448235 4.315452 12 6 0 0.046920 10.313777 5.240815 13 6 0 0.063491 9.133605 4.239441 14 6 0 -1.258093 8.319205 4.395839 15 6 0 -1.262413 7.089522 3.487061 16 6 0 -1.427849 7.895333 5.824282 17 6 0 -2.170520 7.374850 8.072256 18 6 0 -0.877187 7.027851 7.795470 19 6 0 2.820682 4.525145 11.313139 20 6 0 0.069111 6.385340 8.712504 21 6 0 -0.209306 6.270897 10.078626 22 6 0 0.686413 5.659984 10.934118 23 6 0 1.889788 5.153217 10.432604 24 6 0 2.181296 5.264740 9.070413 25 6 0 1.275654 5.875394 8.223227 26 6 0 0.192688 9.629688 2.811837 27 6 0 1.221288 9.171729 1.994932 28 6 0 1.317604 9.628085 0.693554 29 6 0 0.423881 10.533477 0.153341 30 6 0 -0.604499 11.000364 0.960165 31 6 0 -0.698083 10.542391 2.259018 32 1 0 4.029024 12.289376 4.960840 33 1 0 0.037754 12.824088 3.946428 34 1 0 0.992100 7.854238 5.328240 35 1 0 -2.085126 8.974996 4.125268 36 1 0 -2.727358 7.232200 8.981976 37 1 0 -1.127456 6.672808 10.482549 38 1 0 0.464587 5.578184 11.988075 39 1 0 3.110561 4.872105 8.684014 40 1 0 1.494810 5.956511 7.169170 41 1 0 1.937704 8.464920 2.381620 42 1 0 0.534344 10.864939 -0.868188 43 1 0 -1.329096 11.713546 0.596353 44 1 0 -0.907549 10.831501 5.209367 45 1 0 0.199104 9.920984 6.243255 46 1 0 -0.411945 6.452175 3.721628 47 1 0 -2.177905 6.517994 3.627581 48 1 0 -1.197595 7.387350 2.442088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849415 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647112 4.215477 4.784506 0.000000 5 N 5.382579 3.402119 5.619254 3.012771 0.000000 6 N 6.201843 4.665789 5.724997 3.113895 1.348677 7 N 7.487708 4.499046 5.767115 4.818907 2.185701 8 N 2.551103 5.225467 7.390826 2.793795 4.523497 9 N 9.328389 12.568391 13.214911 9.002780 10.430025 10 C 7.364289 5.127058 5.782314 4.237923 2.077012 11 C 6.297088 3.288117 5.641182 4.141505 1.342585 12 C 3.966837 2.903843 5.893296 2.414970 1.442428 13 C 3.993456 2.856098 4.868940 1.405029 2.493534 14 C 2.844635 3.066383 5.789338 2.437343 3.822680 15 C 3.752976 3.991144 5.463770 2.909517 5.033117 16 C 1.731180 4.206365 7.104401 2.955996 4.301151 17 C 1.711879 6.243380 9.474358 4.990954 5.951695 18 C 2.538391 6.274982 8.760767 4.097611 5.467050 19 C 8.171609 11.458545 12.308462 7.974431 9.425858 20 C 3.975452 7.546941 9.488610 4.771182 6.242531 21 C 4.688219 8.631879 10.857704 6.108263 7.266810 22 C 6.059643 9.846523 11.669525 6.985015 8.200937 23 C 6.749051 10.107830 11.256809 6.767214 8.246016 24 C 6.283984 9.205628 9.944670 5.592339 7.362152 25 C 4.971890 7.896612 8.988680 4.459112 6.311331 26 C 5.204076 2.363748 3.615427 2.349602 2.869952 27 C 6.352215 3.613493 2.343365 2.640378 3.661733 28 C 7.503035 4.066538 1.344051 4.021512 4.603036 29 C 7.740854 3.611725 2.347415 4.930862 4.929687 30 C 6.833732 2.344130 3.602713 4.781159 4.368528 31 C 5.531119 1.355791 4.055043 3.669335 3.335040 32 H 8.283737 6.172494 6.164519 4.913730 3.115215 33 H 6.209108 2.657633 5.893469 4.682453 2.125890 34 H 4.138972 4.753355 5.717078 0.972583 3.451022 35 H 2.844842 2.359734 6.090076 3.348653 4.011424 36 H 2.442387 7.132668 10.547890 6.047984 6.851354 37 H 4.410498 8.649192 11.383129 6.625291 7.511836 38 H 6.753079 10.704938 12.721984 8.011768 9.059037 39 H 7.106782 9.642772 9.787916 5.758873 7.680105 40 H 4.915147 7.283425 7.967252 3.582053 5.776780 41 H 6.501315 4.497515 2.583741 2.248332 3.931154 42 H 8.764800 4.498138 2.587584 5.970553 5.889487 43 H 7.269768 2.557575 4.499266 5.745220 5.020757 44 H 3.696843 2.323766 6.411104 3.345478 2.051449 45 H 3.624901 3.890347 6.706621 2.569304 2.057693 46 H 4.223823 4.805376 5.409687 2.567284 5.213662 47 H 3.538356 4.576958 6.401363 3.903286 5.931510 48 H 4.648422 3.724872 4.678757 3.271752 5.180286 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850051 6.687979 0.000000 9 N 9.806796 12.012138 7.606829 0.000000 10 C 1.318929 1.355934 6.151928 10.862757 0.000000 11 C 2.201379 1.318640 5.760523 11.720546 2.082932 12 C 2.440272 3.587302 3.289155 9.910155 3.467998 13 C 3.198420 4.419641 2.953940 9.960775 4.224070 14 C 4.643618 5.818286 2.463278 10.008216 5.715128 15 C 5.691118 6.889036 3.133107 10.287450 6.726767 16 C 4.971680 6.463439 1.301527 8.865654 6.189018 17 C 6.463254 8.097404 2.300812 7.744389 7.715792 18 C 5.740624 7.617310 1.376348 6.843749 7.044914 19 C 8.882221 11.095543 6.465073 1.159408 9.992583 20 C 6.220223 8.288884 2.455740 5.377792 7.515556 21 C 7.228568 9.254319 3.729591 4.819511 8.481772 22 C 7.971392 10.079562 4.867788 3.501339 9.180516 23 C 7.830512 10.036558 5.070830 2.586426 9.011431 24 C 6.910869 9.155625 4.228671 3.501590 8.108480 25 C 6.047259 8.245355 2.849240 4.820646 7.316194 26 C 3.621651 4.165734 4.410021 11.310547 4.258830 27 C 4.001080 4.543243 5.167539 11.524642 4.470211 28 C 4.963478 4.962368 6.510221 12.848998 5.124922 29 C 5.550912 5.068470 7.178685 13.908861 5.573326 30 C 5.280576 4.723192 6.658417 13.740169 5.399248 31 C 4.366823 4.258927 5.336343 12.503176 4.762321 32 H 2.094521 2.144691 6.882816 10.891482 1.077437 33 H 3.224369 2.146985 6.088949 12.467926 3.140519 34 H 3.497001 5.416927 1.961617 8.143545 4.744204 35 H 5.063489 5.866855 3.314896 10.914437 6.006017 36 H 7.350811 8.954492 3.340548 7.705670 8.581768 37 H 7.624268 9.511517 4.075869 5.620152 8.857424 38 H 8.840903 10.899182 5.825713 3.483120 10.017864 39 H 7.088729 9.347381 4.861809 3.484106 8.220997 40 H 5.505140 7.690794 2.492030 5.632028 6.768402 41 H 3.954677 4.918587 4.919573 10.749648 4.542483 42 H 6.462288 5.754305 8.247161 14.916726 6.339135 43 H 6.035836 5.192054 7.413524 14.629950 6.057758 44 H 3.283720 3.899771 3.763661 10.633853 4.107066 45 H 2.618282 4.195339 2.695618 8.930955 3.814374 46 H 5.622659 7.074593 2.924666 9.531969 6.711086 47 H 6.652013 7.841443 3.442843 10.486278 7.718282 48 H 5.880069 6.795565 4.132833 11.228180 6.761239 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439164 1.547847 0.000000 14 C 4.696057 2.528905 1.560222 0.000000 15 C 5.866769 3.896899 2.549975 1.529058 0.000000 16 C 5.365715 2.892101 2.503824 1.499645 2.477762 17 C 7.054252 4.644501 4.772263 3.903892 4.682957 18 C 6.703039 4.263513 4.238445 3.656525 4.326036 19 C 10.730354 8.836013 8.881283 8.881460 9.192126 20 C 7.544390 5.242684 5.249884 4.912729 5.438206 21 C 8.531239 6.309909 6.508886 6.131035 6.725170 22 C 9.485345 7.381086 7.567877 7.321315 7.829442 23 C 9.563954 7.548657 7.585124 7.508340 7.869321 24 C 8.698363 6.686865 6.541521 6.558262 6.809022 25 C 7.652573 5.486695 5.287327 5.200095 5.508826 26 C 3.289514 2.527678 1.516853 2.516186 3.004278 27 C 4.022408 3.635817 2.525820 3.555064 3.568025 28 C 4.602945 4.770995 3.793498 4.696200 4.572141 29 C 4.614748 5.106149 4.334252 5.072556 5.081152 30 C 3.982061 4.384029 3.832056 4.406773 4.702418 31 C 3.266273 3.081948 2.546910 3.134034 3.707946 32 H 3.123128 4.454047 5.119058 6.635894 7.563717 33 H 1.077244 2.824390 3.702186 4.709050 5.898025 34 H 4.704334 2.636349 1.919525 2.479705 3.009578 35 H 4.634529 2.753615 2.157486 1.089612 2.153875 36 H 7.918901 5.584713 5.822011 4.936899 5.688630 37 H 8.707424 6.489344 6.815444 6.306800 7.009188 38 H 10.311633 8.253836 8.534824 8.253659 8.805335 39 H 9.001793 7.131150 6.870170 7.025388 7.144799 40 H 7.110124 4.980031 4.552572 4.566417 4.737502 41 H 4.530851 3.894654 2.722372 3.780401 3.654376 42 H 5.438132 6.153152 5.413603 6.115846 6.037409 43 H 4.437519 5.042202 4.676269 5.095359 5.453644 44 H 2.639336 1.086296 2.183238 2.663896 4.134571 45 H 3.272496 1.087351 2.157227 2.846413 4.213053 46 H 6.183506 4.174979 2.772045 2.157853 1.088361 47 H 6.752564 4.686186 3.498521 2.163478 1.088354 48 H 5.818318 4.236232 2.805392 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715940 6.598199 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714136 3.015061 2.496367 3.708436 1.398893 22 C 5.964672 4.392389 3.763910 2.446757 2.417182 23 C 6.305755 5.195479 4.257333 1.427018 2.791368 24 C 5.521170 4.938338 3.753447 2.446555 2.417678 25 C 4.140534 3.761287 2.479084 3.709155 1.398279 26 C 3.835225 6.192015 5.722830 10.258403 6.734904 27 C 4.828150 7.187976 6.530394 10.534598 7.363236 28 C 6.071599 8.466955 7.874994 11.877492 8.739433 29 C 6.522905 8.911625 8.507898 12.899062 9.517993 30 C 5.829130 8.135024 7.910538 12.682444 9.047152 31 C 4.500064 6.781971 6.560211 11.426550 7.714735 32 H 7.059080 8.501049 7.732379 10.104211 8.038255 33 H 5.474207 7.182835 7.017735 11.440522 8.010864 34 H 2.470608 4.214452 3.203806 7.088412 3.803001 35 H 2.117625 4.259869 4.326763 9.774130 5.691203 36 H 3.478433 1.076107 2.207416 6.598728 2.934284 37 H 4.825376 2.718521 2.721964 4.570572 2.155799 38 H 6.851485 5.050291 4.634634 2.667511 3.396655 39 H 6.157527 5.876036 4.619403 2.667716 3.397221 40 H 3.756287 4.032604 2.677011 4.580308 2.144386 41 H 4.848020 7.102753 6.268855 9.801709 6.920722 42 H 7.580100 9.971387 9.579908 13.921388 10.586450 43 H 6.474546 8.684550 8.601584 13.555193 9.809010 44 H 3.044653 4.662582 4.599631 9.535505 5.744056 45 H 2.631687 3.929779 3.455140 7.854391 4.314495 46 H 2.745164 4.782456 4.140536 8.473155 5.014452 47 H 2.699101 4.526521 4.395806 9.382170 5.560856 48 H 3.427872 5.713627 5.374997 10.150581 6.475082 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421629 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015566 9.053936 8.999724 7.885246 6.674630 27 C 8.706752 9.619120 9.369612 8.139325 7.047016 28 C 10.083737 11.000608 10.733170 9.484541 8.413111 29 C 10.820434 11.834061 11.694414 10.505345 9.356619 30 C 10.279609 11.387091 11.407791 10.316693 9.085833 31 C 8.923611 10.050476 10.126587 9.085126 7.826129 32 H 8.965337 9.529005 9.243446 8.345550 7.704764 33 H 8.978262 10.028606 10.214830 9.380498 8.252742 34 H 5.149419 6.027774 5.844304 4.703568 3.518122 35 H 6.802450 8.064191 8.377853 7.511513 6.139678 36 H 2.909868 4.235157 5.267307 5.289008 4.294266 37 H 1.080595 2.125993 3.378670 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399719 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286573 9.087278 8.705631 7.418925 6.424044 42 H 11.894998 12.899965 12.734555 11.526078 10.397064 43 H 10.990444 12.148139 12.253610 11.212477 9.951782 44 H 6.707931 7.877695 8.206717 7.445635 6.197801 45 H 5.310367 6.355925 6.568155 5.796768 4.630988 46 H 6.362810 7.338527 7.212660 6.061716 4.842011 47 H 6.749253 7.894680 8.044692 7.085033 5.784459 48 H 7.780739 8.868362 8.852775 7.736735 6.467190 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390003 2.373277 2.711019 2.385951 1.380404 32 H 5.139030 5.138065 5.713493 6.260374 6.255916 33 H 3.393448 4.306834 4.736416 4.447866 3.557558 34 H 3.181755 3.591552 4.973208 5.854978 5.614919 35 H 2.709641 3.938198 4.876653 4.949766 4.038842 36 H 7.235000 8.256655 9.528899 9.938488 9.113454 37 H 8.326208 9.154280 10.513629 11.135706 10.472680 38 H 10.034538 10.646552 12.028946 12.830336 12.335225 39 H 8.101298 8.173122 9.470031 10.584978 10.536368 40 H 5.845862 6.097965 7.446171 8.444961 8.270387 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140641 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898797 4.197545 5.176107 5.236882 4.263340 45 H 3.443766 4.433339 5.668864 6.124764 5.451778 46 H 3.360043 3.611772 4.716670 5.485280 5.324357 47 H 3.995971 4.611113 5.522659 5.913014 5.448152 48 H 2.664147 3.038906 3.795325 4.214933 3.949903 31 32 33 34 35 31 C 0.000000 32 H 5.718158 0.000000 33 H 2.931714 4.152732 0.000000 34 H 4.416221 5.387795 5.245911 0.000000 35 H 2.804193 7.004721 4.399330 3.488920 0.000000 36 H 7.763600 9.348436 8.016969 5.250818 5.199752 37 H 9.098598 9.414053 9.050792 5.696946 6.828780 38 H 10.984066 10.350235 10.832977 7.057769 8.936617 39 H 9.377551 8.349940 9.752993 4.964092 8.038099 40 H 7.067437 7.169669 7.724810 2.691303 5.585028 41 H 3.358316 5.064826 5.006074 3.154309 4.414028 42 H 3.376734 6.944017 5.221628 6.904316 5.947109 43 H 2.129375 6.934679 3.784783 6.532455 4.530394 44 H 2.971871 5.153341 2.541459 3.533680 2.451238 45 H 4.131009 4.682111 3.705328 2.395315 3.255529 46 H 4.353271 7.438465 6.391716 2.553101 3.054028 47 H 4.500957 8.579767 6.691609 3.837541 2.508617 48 H 3.199580 7.595493 5.774708 3.652756 2.478190 36 37 38 39 40 36 H 0.000000 37 H 2.263697 0.000000 38 H 4.686247 2.449370 0.000000 39 H 6.303977 4.943485 4.291451 0.000000 40 H 4.768684 4.285771 4.942301 2.466037 0.000000 41 H 8.176007 8.844881 10.138408 7.348747 5.422998 42 H 10.993690 12.213713 13.901013 11.567001 9.466483 43 H 9.610217 11.098945 13.062592 11.485909 9.182583 44 H 5.522612 6.719340 8.685101 7.983281 5.777343 45 H 4.826420 5.502910 7.206480 6.318628 4.272379 46 H 5.800072 6.802257 8.358608 6.287284 3.970762 47 H 5.429690 6.936714 8.818382 7.499621 5.132928 48 H 6.718213 8.072454 9.857069 7.990513 5.625091 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657502 6.246347 4.715464 0.000000 45 H 4.478290 7.181648 6.118511 1.767101 0.000000 46 H 3.371589 6.436952 6.187934 4.651611 4.331815 47 H 4.720294 6.816463 6.074750 4.766780 4.906349 48 H 3.315857 5.104034 4.705317 4.427656 4.776918 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389121 0.0704132 0.0657428 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6405086210 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6006567811 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= -0.000002 -0.000005 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1270 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 182. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2403 1380. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000157 0.000005643 0.000002186 2 9 0.000002886 0.000004287 0.000001977 3 9 -0.000002693 -0.000002399 -0.000001277 4 8 -0.000001102 -0.000001315 -0.000000605 5 7 0.000004626 -0.000001276 0.000000006 6 7 0.000004540 -0.000003585 -0.000000520 7 7 0.000007261 -0.000002944 0.000000048 8 7 -0.000001430 0.000001291 0.000000284 9 7 -0.000003598 -0.000007461 -0.000003272 10 6 0.000006280 -0.000004811 -0.000001492 11 6 0.000006505 -0.000000966 0.000000297 12 6 0.000003137 0.000000525 0.000000611 13 6 0.000000265 0.000000837 0.000000292 14 6 -0.000001118 0.000003152 0.000001102 15 6 -0.000004025 0.000003373 0.000000797 16 6 -0.000000946 0.000003153 0.000001049 17 6 -0.000000243 0.000004041 0.000001541 18 6 -0.000001156 0.000001637 0.000000539 19 6 -0.000003327 -0.000005784 -0.000002780 20 6 -0.000001645 -0.000000238 -0.000000295 21 6 -0.000000846 -0.000000052 -0.000000079 22 6 -0.000001299 -0.000001898 -0.000000924 23 6 -0.000002662 -0.000003993 -0.000001795 24 6 -0.000003449 -0.000004226 -0.000001967 25 6 -0.000002864 -0.000002376 -0.000001269 26 6 0.000000112 0.000000892 0.000000323 27 6 -0.000001294 -0.000000827 -0.000000429 28 6 -0.000001353 -0.000000709 -0.000000463 29 6 -0.000000089 0.000001055 0.000000396 30 6 0.000001357 0.000002716 0.000001279 31 6 0.000001531 0.000002554 0.000001146 32 1 0.000006544 -0.000006656 -0.000001731 33 1 0.000006837 0.000000862 0.000001187 34 1 -0.000001324 -0.000001167 -0.000000634 35 1 -0.000000099 0.000004712 0.000001822 36 1 0.000000128 0.000004814 0.000001876 37 1 0.000000149 0.000001576 0.000000610 38 1 -0.000000791 -0.000001692 -0.000000781 39 1 -0.000004438 -0.000005828 -0.000002794 40 1 -0.000003513 -0.000002526 -0.000001413 41 1 -0.000002264 -0.000002246 -0.000001140 42 1 -0.000000167 0.000001059 0.000000387 43 1 0.000002417 0.000004145 0.000001887 44 1 0.000004088 0.000002322 0.000001406 45 1 0.000003118 0.000000073 0.000000408 46 1 -0.000005029 0.000001758 0.000000056 47 1 -0.000004966 0.000005018 0.000001315 48 1 -0.000004207 0.000003477 0.000000832 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007461 RMS 0.000002783 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 0.000000041 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= 6.37D-11 DEPred=-3.14D-12 R=-2.03D+01 Trust test=-2.03D+01 RLast= 3.53D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-4.59473194D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18302826D-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 3.27146 -0.00000 0.00000 -0.00000 -0.00000 3.27146 R2 3.23498 0.00000 0.00000 0.00000 0.00000 3.23498 R3 2.56207 -0.00000 0.00000 0.00000 0.00000 2.56207 R4 2.53989 0.00000 0.00000 0.00000 0.00000 2.53989 R5 2.65512 -0.00000 0.00000 -0.00000 -0.00000 2.65512 R6 1.83791 -0.00000 0.00000 0.00000 0.00000 1.83791 R7 2.54863 0.00000 0.00000 0.00000 0.00000 2.54863 R8 2.53712 -0.00000 0.00000 0.00000 0.00000 2.53712 R9 2.72579 -0.00000 0.00000 -0.00000 -0.00000 2.72579 R10 2.49241 0.00000 0.00000 0.00000 0.00000 2.49241 R11 2.56234 -0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49187 -0.00000 0.00000 -0.00000 -0.00000 2.49187 R13 2.45953 0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60092 0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19096 0.00000 0.00000 0.00000 0.00000 2.19096 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92501 -0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05480 -0.00000 0.00000 0.00000 0.00000 2.05480 R21 2.94839 0.00000 0.00000 0.00000 0.00000 2.94839 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 -0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05907 -0.00000 0.00000 -0.00000 -0.00000 2.05907 R26 2.05670 -0.00000 0.00000 -0.00000 -0.00000 2.05670 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58397 -0.00000 0.00000 -0.00000 -0.00000 2.58397 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69667 -0.00000 0.00000 -0.00000 -0.00000 2.69667 R33 2.64352 0.00000 0.00000 -0.00000 -0.00000 2.64352 R34 2.64236 0.00000 0.00000 0.00000 0.00000 2.64236 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64087 -0.00000 0.00000 0.00000 0.00000 2.64087 R40 2.61221 -0.00000 0.00000 -0.00000 -0.00000 2.61221 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62874 -0.00000 0.00000 0.00000 0.00000 2.62874 R44 2.62672 -0.00000 0.00000 -0.00000 -0.00000 2.62672 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 -0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85433 -0.00000 0.00000 0.00000 0.00000 1.85433 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12737 0.00000 0.00000 0.00000 0.00000 2.12737 A5 2.23743 -0.00000 0.00000 0.00000 0.00000 2.23743 A6 1.78478 -0.00000 0.00000 -0.00000 -0.00000 1.78478 A7 1.78531 0.00000 0.00000 0.00000 0.00000 1.78531 A8 1.95806 0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01154 -0.00000 0.00000 0.00000 0.00000 2.01154 A10 2.12122 -0.00000 0.00000 -0.00000 -0.00000 2.12122 A11 2.15040 0.00000 0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13894 -0.00000 0.00000 -0.00000 -0.00000 2.13894 A14 2.21680 -0.00000 0.00000 0.00000 0.00000 2.21680 A15 1.97138 0.00000 0.00000 0.00000 0.00000 1.97138 A16 1.87805 -0.00000 0.00000 0.00000 0.00000 1.87805 A17 1.88557 -0.00000 0.00000 -0.00000 -0.00000 1.88557 A18 1.93271 -0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.89600 -0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89845 0.00000 0.00000 0.00000 0.00000 1.89846 A21 1.91363 0.00000 0.00000 -0.00000 -0.00000 1.91363 A22 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A23 1.86737 -0.00000 0.00000 0.00000 0.00000 1.86737 A24 1.90082 -0.00000 0.00000 -0.00000 -0.00000 1.90082 A25 1.93953 0.00000 0.00000 0.00000 0.00000 1.93953 A26 1.91474 0.00000 0.00000 0.00000 0.00000 1.91474 A27 1.94185 0.00000 0.00000 0.00000 0.00000 1.94185 A28 1.91654 -0.00000 0.00000 -0.00000 -0.00000 1.91654 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87955 A30 1.91611 0.00000 0.00000 0.00000 0.00000 1.91611 A31 1.91165 -0.00000 0.00000 0.00000 0.00000 1.91165 A32 1.89729 0.00000 0.00000 0.00000 0.00000 1.89729 A33 1.91840 0.00000 0.00000 0.00000 0.00000 1.91840 A34 1.92619 0.00000 0.00000 -0.00000 -0.00000 1.92619 A35 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A36 1.89860 -0.00000 0.00000 -0.00000 -0.00000 1.89860 A37 1.89715 -0.00000 0.00000 -0.00000 -0.00000 1.89715 A38 1.89412 -0.00000 0.00000 0.00000 0.00000 1.89412 A39 1.98586 -0.00000 0.00000 0.00000 0.00000 1.98586 A40 2.15092 0.00000 0.00000 0.00000 0.00000 2.15092 A41 2.14637 -0.00000 0.00000 -0.00000 -0.00000 2.14637 A42 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A43 2.10526 0.00000 0.00000 0.00000 0.00000 2.10526 A44 2.24839 -0.00000 0.00000 -0.00000 -0.00000 2.24838 A45 1.98930 0.00000 0.00000 0.00000 0.00000 1.98931 A46 2.08563 0.00000 0.00000 -0.00000 -0.00000 2.08563 A47 2.20822 -0.00000 0.00000 -0.00000 -0.00000 2.20822 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.09200 0.00000 0.00000 -0.00000 -0.00000 2.09200 A50 2.07558 -0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 -0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09869 -0.00000 0.00000 -0.00000 -0.00000 2.09869 A53 2.07607 0.00000 0.00000 0.00000 0.00000 2.07607 A54 2.08995 0.00000 0.00000 -0.00000 -0.00000 2.08995 A55 2.09985 -0.00000 0.00000 0.00000 0.00000 2.09985 A56 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09498 -0.00000 0.00000 -0.00000 -0.00000 2.09498 A59 2.09444 0.00000 0.00000 0.00000 0.00000 2.09444 A60 2.08976 0.00000 0.00000 -0.00000 -0.00000 2.08976 A61 2.09333 0.00000 0.00000 -0.00000 -0.00000 2.09333 A62 2.10009 -0.00000 0.00000 0.00000 0.00000 2.10009 A63 2.10828 -0.00000 0.00000 -0.00000 -0.00000 2.10828 A64 2.08217 0.00000 0.00000 -0.00000 -0.00000 2.08216 A65 2.09272 0.00000 0.00000 0.00000 0.00000 2.09272 A66 2.10367 -0.00000 0.00000 -0.00000 -0.00000 2.10367 A67 2.13468 0.00000 0.00000 0.00000 0.00000 2.13468 A68 2.04482 -0.00000 0.00000 -0.00000 -0.00000 2.04482 A69 2.08939 0.00000 0.00000 0.00000 0.00000 2.08939 A70 2.09042 0.00000 0.00000 -0.00000 -0.00000 2.09042 A71 2.10338 -0.00000 0.00000 0.00000 0.00000 2.10338 A72 2.06839 0.00000 0.00000 0.00000 0.00000 2.06839 A73 2.07459 0.00000 0.00000 -0.00000 -0.00000 2.07459 A74 2.14020 -0.00000 0.00000 0.00000 0.00000 2.14020 A75 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 A76 2.09992 0.00000 0.00000 -0.00000 -0.00000 2.09992 A77 2.12063 0.00000 0.00000 0.00000 0.00000 2.12063 A78 2.07782 0.00000 0.00000 0.00000 0.00000 2.07782 A79 2.12174 -0.00000 0.00000 0.00000 0.00000 2.12174 A80 2.08362 0.00000 0.00000 -0.00000 -0.00000 2.08362 A81 2.07383 0.00000 0.00000 0.00000 0.00000 2.07383 A82 2.05767 -0.00000 0.00000 -0.00000 -0.00000 2.05767 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14146 0.00000 0.00000 -0.00000 -0.00000 3.14146 A85 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D1 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D2 3.13292 0.00000 0.00000 0.00001 0.00001 3.13293 D3 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D4 -3.12095 -0.00000 0.00000 0.00000 0.00000 -3.12094 D5 1.24345 -0.00000 0.00000 0.00001 0.00001 1.24346 D6 -0.85140 0.00000 0.00000 0.00001 0.00001 -0.85138 D7 -2.93463 -0.00000 0.00000 0.00001 0.00001 -2.93462 D8 0.00645 -0.00000 0.00000 -0.00000 -0.00000 0.00644 D9 3.07608 -0.00000 0.00000 -0.00000 -0.00000 3.07608 D10 -0.00818 -0.00000 0.00000 0.00000 0.00000 -0.00818 D11 -3.13728 0.00000 0.00000 0.00000 0.00000 -3.13728 D12 -3.07202 -0.00000 0.00000 -0.00000 -0.00000 -3.07202 D13 0.08207 0.00000 0.00000 -0.00000 -0.00000 0.08207 D14 -1.34769 -0.00000 0.00000 -0.00001 -0.00001 -1.34770 D15 2.79691 -0.00000 0.00000 -0.00001 -0.00001 2.79689 D16 0.74992 -0.00000 0.00000 -0.00001 -0.00001 0.74990 D17 1.70769 -0.00000 0.00000 -0.00001 -0.00001 1.70769 D18 -0.43089 -0.00000 0.00000 -0.00001 -0.00001 -0.43090 D19 -2.47788 0.00000 0.00000 -0.00001 -0.00001 -2.47789 D20 -0.00287 0.00000 0.00000 0.00001 0.00001 -0.00287 D21 3.13049 -0.00000 0.00000 -0.00000 -0.00000 3.13049 D22 -0.00180 -0.00000 0.00000 -0.00001 -0.00001 -0.00180 D23 -3.13501 0.00000 0.00000 0.00000 0.00000 -3.13501 D24 0.00589 0.00000 0.00000 0.00000 0.00000 0.00589 D25 3.13429 0.00000 0.00000 0.00000 0.00000 3.13429 D26 -0.00628 -0.00000 0.00000 0.00000 0.00000 -0.00627 D27 -3.13868 -0.00000 0.00000 -0.00001 -0.00001 -3.13869 D28 0.01062 -0.00000 0.00000 -0.00000 -0.00000 0.01062 D29 -3.13839 -0.00000 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D84 3.13688 -0.00000 0.00000 0.00000 0.00000 3.13688 D85 0.00445 -0.00000 0.00000 0.00000 0.00000 0.00445 D86 3.13881 -0.00000 0.00000 -0.00000 -0.00000 3.13881 D87 -3.12359 -0.00000 0.00000 0.00000 0.00000 -3.12359 D88 0.01076 0.00000 0.00000 0.00000 0.00000 0.01076 D89 3.13788 0.00000 0.00000 0.00000 0.00000 3.13788 D90 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D91 0.00350 0.00000 0.00000 0.00000 0.00000 0.00350 D92 -3.13561 0.00000 0.00000 0.00000 0.00000 -3.13561 D93 -3.14056 0.00000 0.00000 -0.00000 -0.00000 -3.14056 D94 0.00355 0.00000 0.00000 0.00000 0.00000 0.00355 D95 -0.00145 0.00000 0.00000 -0.00000 -0.00000 -0.00145 D96 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D97 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D98 -3.13370 0.00000 0.00000 0.00000 0.00000 -3.13370 D99 3.14001 -0.00000 0.00000 -0.00000 -0.00000 3.14001 D100 0.00536 0.00000 0.00000 -0.00000 -0.00000 0.00536 D101 3.13376 0.00000 0.00000 -0.00000 -0.00000 3.13376 D102 -0.00917 -0.00000 0.00000 -0.00000 -0.00000 -0.00917 D103 -0.00150 0.00000 0.00000 -0.00000 -0.00000 -0.00150 D104 3.13876 -0.00000 0.00000 -0.00000 -0.00000 3.13875 D105 0.02865 -0.00000 0.00000 0.00000 0.00000 0.02865 D106 -3.13394 -0.00000 0.00000 0.00000 0.00000 -3.13394 D107 -3.11940 0.00000 0.00000 0.00000 0.00000 -3.11940 D108 0.00120 0.00000 0.00000 0.00000 0.00000 0.00120 D109 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D110 -0.00129 -0.00000 0.00000 0.00000 0.00000 -0.00129 D111 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D112 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D113 -3.13827 0.00000 0.00000 0.00000 0.00000 -3.13827 D114 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D115 0.00435 0.00000 0.00000 -0.00000 -0.00000 0.00435 D116 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D117 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D118 3.13423 -0.00000 0.00000 -0.00000 -0.00000 3.13423 D119 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12265 -0.00000 0.00000 -0.00000 -0.00000 3.12265 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13695 -0.00000 0.00000 0.00000 0.00000 -3.13695 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=-1.864720D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902556 8.103172 6.706900 2 9 0 -1.698142 11.030763 3.033308 3 9 0 2.321066 9.169925 -0.074328 4 8 0 1.177348 8.315351 4.492193 5 7 0 1.079658 11.286626 4.980820 6 7 0 2.365378 11.070331 5.325883 7 7 0 2.158741 13.024932 4.211953 8 7 0 -0.480471 7.326283 6.511767 9 7 0 3.576948 4.014931 12.028661 10 6 0 2.968327 12.140043 4.844487 11 6 0 0.977415 12.448243 4.315444 12 6 0 0.046903 10.313784 5.240813 13 6 0 0.063491 9.133610 4.239443 14 6 0 -1.258087 8.319199 4.395837 15 6 0 -1.262390 7.089511 3.487066 16 6 0 -1.427845 7.895335 5.824282 17 6 0 -2.170504 7.374885 8.072268 18 6 0 -0.877180 7.027860 7.795472 19 6 0 2.820673 4.525107 11.313122 20 6 0 0.069115 6.385339 8.712503 21 6 0 -0.209274 6.270946 10.078634 22 6 0 0.686441 5.660022 10.934122 23 6 0 1.889783 5.153192 10.432593 24 6 0 2.181264 5.264666 9.070392 25 6 0 1.275626 5.875333 8.223211 26 6 0 0.192691 9.629689 2.811837 27 6 0 1.221301 9.171736 1.994940 28 6 0 1.317619 9.628089 0.693561 29 6 0 0.423891 10.533469 0.153338 30 6 0 -0.604498 11.000350 0.960156 31 6 0 -0.698085 10.542381 2.259010 32 1 0 4.028992 12.289421 4.960875 33 1 0 0.037730 12.824083 3.946404 34 1 0 0.992102 7.854249 5.328247 35 1 0 -2.085124 8.974981 4.125258 36 1 0 -2.727336 7.232249 8.981994 37 1 0 -1.127398 6.672907 10.482567 38 1 0 0.464637 5.578260 11.988087 39 1 0 3.110504 4.871984 8.683981 40 1 0 1.494759 5.956413 7.169146 41 1 0 1.937721 8.464936 2.381635 42 1 0 0.534357 10.864929 -0.868191 43 1 0 -1.329099 11.713524 0.596336 44 1 0 -0.907570 10.831500 5.209357 45 1 0 0.199084 9.920995 6.243255 46 1 0 -0.411920 6.452171 3.721644 47 1 0 -2.177879 6.517977 3.627581 48 1 0 -1.197564 7.387332 2.442092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849399 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647102 4.215477 4.784507 0.000000 5 N 5.382541 3.402123 5.619256 3.012769 0.000000 6 N 6.201803 4.665797 5.725014 3.113900 1.348677 7 N 7.487670 4.499051 5.767117 4.818903 2.185701 8 N 2.551103 5.225473 7.390824 2.793796 4.523507 9 N 9.328388 12.568406 13.214899 9.002780 10.430056 10 C 7.364249 5.127065 5.782325 4.237923 2.077012 11 C 6.297053 3.288119 5.641176 4.141499 1.342585 12 C 3.966803 2.903845 5.893297 2.414969 1.442428 13 C 3.993442 2.856099 4.868940 1.405029 2.493534 14 C 2.844636 3.066384 5.789339 2.437343 3.822680 15 C 3.752996 3.991146 5.463773 2.909516 5.033117 16 C 1.731179 4.206365 7.104401 2.955994 4.301146 17 C 1.711879 6.243371 9.474355 4.990945 5.951666 18 C 2.538391 6.274983 8.760763 4.097605 5.467043 19 C 8.171608 11.458558 12.308451 7.974430 9.425885 20 C 3.975452 7.546947 9.488604 4.771178 6.242536 21 C 4.688220 8.631871 10.857686 6.108243 7.266780 22 C 6.059644 9.846520 11.669507 6.984999 8.200920 23 C 6.749050 10.107841 11.256799 6.767212 8.246037 24 C 6.283982 9.205653 9.944672 5.592354 7.362210 25 C 4.971888 7.896635 8.988684 4.459130 6.311386 26 C 5.204067 2.363748 3.615427 2.349602 2.869954 27 C 6.352211 3.613493 2.343365 2.640379 3.661735 28 C 7.503032 4.066538 1.344051 4.021513 4.603039 29 C 7.740850 3.611724 2.347415 4.930863 4.929691 30 C 6.833724 2.344130 3.602713 4.781159 4.368533 31 C 5.531108 1.355791 4.055043 3.669335 3.335045 32 H 8.283696 6.172503 6.164538 4.913733 3.115215 33 H 6.209075 2.657629 5.893452 4.682444 2.125889 34 H 4.138962 4.753357 5.717077 0.972583 3.451027 35 H 2.844841 2.359735 6.090077 3.348653 4.011426 36 H 2.442388 7.132657 10.547887 6.047973 6.851318 37 H 4.410500 8.649168 11.383104 6.625259 7.511772 38 H 6.753081 10.704927 12.721959 8.011744 9.059000 39 H 7.106779 9.642808 9.787926 5.758902 7.680193 40 H 4.915142 7.283461 7.967268 3.582097 5.776872 41 H 6.501313 4.497515 2.583741 2.248332 3.931154 42 H 8.764797 4.498138 2.587584 5.970553 5.889492 43 H 7.269759 2.557575 4.499266 5.745220 5.020762 44 H 3.696806 2.323768 6.411104 3.345477 2.051449 45 H 3.624861 3.890348 6.706622 2.569302 2.057693 46 H 4.223840 4.805380 5.409695 2.567286 5.213663 47 H 3.538390 4.576959 6.401365 3.903288 5.931511 48 H 4.648442 3.724876 4.678757 3.271749 5.180287 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850059 6.687988 0.000000 9 N 9.806824 12.012176 7.606827 0.000000 10 C 1.318929 1.355934 6.151936 10.862791 0.000000 11 C 2.201379 1.318640 5.760533 11.720582 2.082932 12 C 2.440272 3.587302 3.289166 9.910179 3.467998 13 C 3.198426 4.419640 2.953944 9.960782 4.224072 14 C 4.643621 5.818287 2.463276 10.008211 5.715130 15 C 5.691124 6.889037 3.133094 10.287423 6.726770 16 C 4.971674 6.463434 1.301527 8.865653 6.189012 17 C 6.463218 8.097372 2.300812 7.744388 7.715756 18 C 5.740612 7.617303 1.376347 6.843748 7.044902 19 C 8.882245 11.095575 6.465071 1.159408 9.992612 20 C 6.220222 8.288889 2.455739 5.377791 7.515557 21 C 7.228525 9.254284 3.729588 4.819511 8.481730 22 C 7.971362 10.079540 4.867785 3.501338 9.180486 23 C 7.830530 10.036582 5.070828 2.586425 9.011452 24 C 6.910933 9.155691 4.228671 3.501589 8.108548 25 C 6.047320 8.245414 2.849241 4.820646 7.316256 26 C 3.621664 4.165736 4.410023 11.310550 4.258837 27 C 4.001095 4.543244 5.167538 11.524637 4.470219 28 C 4.963495 4.962370 6.510220 12.848993 5.124933 29 C 5.550929 5.068476 7.178686 13.908860 5.573339 30 C 5.280591 4.723199 6.658419 13.740174 5.399259 31 C 4.366835 4.258932 5.336346 12.503184 4.762330 32 H 2.094521 2.144691 6.882823 10.891516 1.077437 33 H 3.224369 2.146985 6.088959 12.467963 3.140519 34 H 3.497010 5.416930 1.961617 8.143546 4.744209 35 H 5.063493 5.866857 3.314897 10.914437 6.006020 36 H 7.350765 8.954452 3.340548 7.705668 8.581723 37 H 7.624186 9.511442 4.075864 5.620152 8.857341 38 H 8.840849 10.899136 5.825709 3.483119 10.017808 39 H 7.088832 9.347484 4.861810 3.484106 8.221108 40 H 5.505248 7.690893 2.492032 5.632029 6.768510 41 H 3.954691 4.918586 4.919571 10.749639 4.542488 42 H 6.462305 5.754312 8.247162 14.916723 6.339149 43 H 6.035849 5.192062 7.413527 14.629958 6.057770 44 H 3.283719 3.899772 3.763673 10.633881 4.107066 45 H 2.618277 4.195339 2.695631 8.930984 3.814372 46 H 5.622666 7.074595 2.924647 9.531932 6.711090 47 H 6.652019 7.841444 3.442830 10.486248 7.718285 48 H 5.880076 6.795567 4.132821 11.228151 6.761243 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439161 1.547846 0.000000 14 C 4.696056 2.528904 1.560223 0.000000 15 C 5.866767 3.896899 2.549975 1.529057 0.000000 16 C 5.365710 2.892096 2.503822 1.499645 2.477763 17 C 7.054225 4.644477 4.772253 3.903893 4.682968 18 C 6.703034 4.263509 4.238442 3.656524 4.326032 19 C 10.730386 8.836035 8.881289 8.881455 9.192101 20 C 7.544398 5.242691 5.249885 4.912727 5.438194 21 C 8.531213 6.309888 6.508871 6.131030 6.725167 22 C 9.485331 7.381076 7.567867 7.321310 7.829433 23 C 9.563979 7.548675 7.585128 7.508336 7.869299 24 C 8.698423 6.686910 6.541541 6.558260 6.808990 25 C 7.652629 5.486740 5.287348 5.200094 5.508795 26 C 3.289510 2.527679 1.516853 2.516187 3.004281 27 C 4.022402 3.635818 2.525820 3.555065 3.568028 28 C 4.602939 4.770995 3.793498 4.696201 4.572144 29 C 4.614745 5.106151 4.334252 5.072557 5.081155 30 C 3.982060 4.384030 3.832056 4.406774 4.702421 31 C 3.266272 3.081950 2.546910 3.134035 3.707948 32 H 3.123128 4.454047 5.119062 6.635897 7.563723 33 H 1.077243 2.824390 3.702179 4.709046 5.898019 34 H 4.704335 2.636354 1.919526 2.479702 3.009570 35 H 4.634530 2.753615 2.157487 1.089612 2.153875 36 H 7.918867 5.584684 5.822000 4.936900 5.688644 37 H 8.707362 6.489296 6.815415 6.306793 7.009196 38 H 10.311598 8.253811 8.534806 8.253653 8.805331 39 H 9.001883 7.131217 6.870201 7.025387 7.144757 40 H 7.110213 4.980105 4.552612 4.566417 4.737457 41 H 4.530844 3.894654 2.722372 3.780402 3.654379 42 H 5.438130 6.153153 5.413603 6.115847 6.037412 43 H 4.437520 5.042203 4.676269 5.095360 5.453647 44 H 2.639338 1.086296 2.183238 2.663895 4.134571 45 H 3.272497 1.087351 2.157226 2.846411 4.213050 46 H 6.183505 4.174979 2.772047 2.157853 1.088361 47 H 6.752562 4.686185 3.498522 2.163477 1.088354 48 H 5.818316 4.236232 2.805391 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424016 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715938 6.598198 5.684343 0.000000 20 C 3.586473 2.530809 1.466033 4.218383 0.000000 21 C 4.714135 3.015064 2.496367 3.708435 1.398893 22 C 5.964670 4.392391 3.763910 2.446757 2.417182 23 C 6.305753 5.195478 4.257332 1.427017 2.791367 24 C 5.521169 4.938336 3.753446 2.446555 2.417678 25 C 4.140534 3.761284 2.479084 3.709155 1.398279 26 C 3.835224 6.192008 5.722827 10.258406 6.734904 27 C 4.828150 7.187971 6.530390 10.534594 7.363232 28 C 6.071599 8.466951 7.874991 11.877486 8.739429 29 C 6.522905 8.911621 8.507896 12.899060 9.517990 30 C 5.829130 8.135018 7.910536 12.682448 9.047152 31 C 4.500064 6.781963 6.560209 11.426557 7.714737 32 H 7.059074 8.501011 7.732366 10.104238 8.038253 33 H 5.474203 7.182814 7.017733 11.440555 8.010874 34 H 2.470604 4.214442 3.203800 7.088412 3.802997 35 H 2.117625 4.259870 4.326763 9.774130 5.691204 36 H 3.478434 1.076107 2.207416 6.598726 2.934283 37 H 4.825372 2.718527 2.721963 4.570572 2.155798 38 H 6.851482 5.050294 4.634634 2.667511 3.396655 39 H 6.157527 5.876032 4.619402 2.667716 3.397220 40 H 3.756287 4.032598 2.677010 4.580308 2.144386 41 H 4.848020 7.102748 6.268851 9.801700 6.920715 42 H 7.580100 9.971383 9.579905 13.921385 10.586447 43 H 6.474545 8.684544 8.601583 13.555200 9.809012 44 H 3.044649 4.662559 4.599629 9.535530 5.744066 45 H 2.631679 3.929748 3.455134 7.854418 4.314503 46 H 2.745162 4.782463 4.140527 8.473121 5.014433 47 H 2.699104 4.526542 4.395806 9.382142 5.560845 48 H 3.427872 5.713637 5.374993 10.150554 6.475069 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782773 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015551 9.053924 8.999725 7.885262 6.674646 27 C 8.706735 9.619105 9.369607 8.139333 7.047026 28 C 10.083720 11.000592 10.733164 9.484548 8.413119 29 C 10.820420 11.834049 11.694413 10.505355 9.356630 30 C 10.279597 11.387082 11.407794 10.316708 9.085849 31 C 8.923599 10.050468 10.126593 9.085145 7.826147 32 H 8.965288 9.528969 9.243466 8.345622 7.704828 33 H 8.978244 10.028599 10.214857 9.380553 8.252793 34 H 5.149401 6.027760 5.844303 4.703583 3.518140 35 H 6.802449 8.064190 8.377854 7.511515 6.139681 36 H 2.909873 4.235160 5.267306 5.289003 4.294261 37 H 1.080596 2.125994 3.378671 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399719 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383976 2.136478 1.079651 41 H 8.286554 9.087259 8.705623 7.418929 6.424051 42 H 11.894984 12.899952 12.734553 11.526087 10.397074 43 H 10.990434 12.148131 12.253616 11.212495 9.951798 44 H 6.707915 7.877689 8.206739 7.445679 6.197843 45 H 5.310343 6.355914 6.568178 5.796822 4.631042 46 H 6.362801 7.338510 7.212629 6.061673 4.841969 47 H 6.749260 7.894678 8.044669 7.084991 5.784419 48 H 7.780734 8.868351 8.852751 7.736702 6.467160 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390002 2.373276 2.711019 2.385951 1.380404 32 H 5.139041 5.138079 5.713510 6.260393 6.255932 33 H 3.393436 4.306819 4.736400 4.447851 3.557547 34 H 3.181755 3.591551 4.973207 5.854978 5.614919 35 H 2.709641 3.938199 4.876654 4.949766 4.038842 36 H 7.234991 8.256649 9.528894 9.938483 9.113447 37 H 8.326181 9.154253 10.513604 11.135682 10.472656 38 H 10.034520 10.646530 12.028924 12.830317 12.335209 39 H 8.101325 8.173141 9.470047 10.584998 10.536394 40 H 5.845894 6.097991 7.446193 8.444984 8.270414 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140641 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898797 4.197545 5.176107 5.236883 4.263341 45 H 3.443767 4.433339 5.668865 6.124765 5.451779 46 H 3.360048 3.611779 4.716678 5.485288 5.324363 47 H 3.995972 4.611115 5.522661 5.913016 5.448152 48 H 2.664148 3.038906 3.795326 4.214936 3.949907 31 32 33 34 35 31 C 0.000000 32 H 5.718171 0.000000 33 H 2.931704 4.152732 0.000000 34 H 4.416221 5.387802 5.245910 0.000000 35 H 2.804194 7.004725 4.399328 3.488918 0.000000 36 H 7.763591 9.348387 8.016942 5.250807 5.199753 37 H 9.098574 9.413961 9.050741 5.696917 6.828775 38 H 10.984051 10.350169 10.832953 7.057748 8.936615 39 H 9.377580 8.350061 9.753074 4.964119 8.038103 40 H 7.067469 7.169783 7.724888 2.691348 5.585031 41 H 3.358316 5.064837 5.006059 3.154308 4.414028 42 H 3.376734 6.944038 5.221613 6.904315 5.947109 43 H 2.129375 6.934695 3.784775 6.532455 4.530395 44 H 2.971872 5.153340 2.541462 3.533684 2.451239 45 H 4.131010 4.682107 3.705331 2.395320 3.255528 46 H 4.353276 7.438473 6.391711 2.553091 3.054028 47 H 4.500957 8.579772 6.691603 3.837534 2.508616 48 H 3.199583 7.595500 5.774701 3.652745 2.478193 36 37 38 39 40 36 H 0.000000 37 H 2.263711 0.000000 38 H 4.686253 2.449371 0.000000 39 H 6.303970 4.943486 4.291451 0.000000 40 H 4.768675 4.285771 4.942301 2.466038 0.000000 41 H 8.176002 8.844853 10.138382 7.348762 5.423022 42 H 10.993686 12.213689 13.900993 11.567019 9.466504 43 H 9.610210 11.098922 13.062578 11.485937 9.182611 44 H 5.522585 6.719298 8.685083 7.983343 5.777408 45 H 4.826383 5.502854 7.206453 6.318705 4.272466 46 H 5.800082 6.802259 8.358598 6.287229 3.970702 47 H 5.429716 6.936739 8.818390 7.499564 5.132865 48 H 6.718227 8.072458 9.857062 7.990470 5.625049 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517424 0.000000 44 H 4.657502 6.246348 4.715465 0.000000 45 H 4.478290 7.181649 6.118513 1.767102 0.000000 46 H 3.371596 6.436960 6.187940 4.651611 4.331812 47 H 4.720296 6.816464 6.074750 4.766780 4.906347 48 H 3.315855 5.104038 4.705321 4.427658 4.776915 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389122 0.0704130 0.0657429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6405681754 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6007163340 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 182. Iteration 1 A*A^-1 deviation from orthogonality is 3.64D-15 for 1363 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 182. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2403 1380. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000051 0.000005659 0.000002192 2 9 0.000002883 0.000004226 0.000002040 3 9 -0.000002752 -0.000002385 -0.000001220 4 8 -0.000000991 -0.000001341 -0.000000723 5 7 0.000004817 -0.000001247 0.000000299 6 7 0.000004575 -0.000003876 -0.000001384 7 7 0.000007568 -0.000003203 -0.000000675 8 7 -0.000001470 0.000001187 0.000000314 9 7 -0.000003612 -0.000007421 -0.000003296 10 6 0.000006088 -0.000004444 -0.000000429 11 6 0.000006244 -0.000000935 0.000000574 12 6 0.000003143 0.000000700 0.000000613 13 6 0.000000207 0.000000678 0.000000378 14 6 -0.000001127 0.000003191 0.000001025 15 6 -0.000004019 0.000003349 0.000000786 16 6 -0.000000828 0.000003173 0.000001179 17 6 -0.000000283 0.000003946 0.000001452 18 6 -0.000001029 0.000001802 0.000000514 19 6 -0.000003215 -0.000005888 -0.000002651 20 6 -0.000001599 -0.000000260 -0.000000328 21 6 -0.000000901 -0.000000041 -0.000000128 22 6 -0.000001417 -0.000001899 -0.000000873 23 6 -0.000002607 -0.000003996 -0.000001881 24 6 -0.000003399 -0.000004185 -0.000002021 25 6 -0.000002950 -0.000002321 -0.000001266 26 6 0.000000190 0.000000824 0.000000411 27 6 -0.000001219 -0.000000856 -0.000000538 28 6 -0.000001310 -0.000000730 -0.000000451 29 6 -0.000000037 0.000001001 0.000000403 30 6 0.000001379 0.000002757 0.000001157 31 6 0.000001349 0.000002706 0.000001234 32 1 0.000006557 -0.000006674 -0.000001784 33 1 0.000006779 0.000000931 0.000001163 34 1 -0.000001307 -0.000001208 -0.000000560 35 1 -0.000000135 0.000004770 0.000001790 36 1 0.000000100 0.000004825 0.000001848 37 1 0.000000147 0.000001509 0.000000610 38 1 -0.000000805 -0.000001724 -0.000000751 39 1 -0.000004421 -0.000005795 -0.000002780 40 1 -0.000003493 -0.000002493 -0.000001393 41 1 -0.000002285 -0.000002254 -0.000001147 42 1 -0.000000179 0.000001065 0.000000391 43 1 0.000002422 0.000004147 0.000001898 44 1 0.000004010 0.000002353 0.000001387 45 1 0.000003092 0.000000074 0.000000404 46 1 -0.000005015 0.000001767 0.000000064 47 1 -0.000004974 0.000005024 0.000001327 48 1 -0.000004223 0.000003513 0.000000825 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007568 RMS 0.000002782 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 0.000000052 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=-1.86D-11 R=-1.07D+00 Trust test=-1.07D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-7.15867596D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18302832D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004318 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 0.00000 0.00000 0.00000 0.00000 3.27146 R2 3.23498 -0.00000 0.00000 -0.00000 -0.00000 3.23498 R3 2.56207 0.00000 0.00000 -0.00000 -0.00000 2.56207 R4 2.53989 -0.00000 0.00000 -0.00000 -0.00000 2.53989 R5 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R6 1.83791 0.00000 0.00000 0.00000 0.00000 1.83791 R7 2.54863 -0.00000 0.00000 -0.00000 -0.00000 2.54863 R8 2.53712 0.00000 0.00000 -0.00000 -0.00000 2.53712 R9 2.72579 -0.00000 0.00000 0.00000 0.00000 2.72579 R10 2.49241 -0.00000 0.00000 -0.00000 -0.00000 2.49241 R11 2.56234 0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49187 0.00000 0.00000 0.00000 0.00000 2.49187 R13 2.45953 -0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60092 -0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19096 0.00000 0.00000 0.00000 0.00000 2.19096 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05480 -0.00000 0.00000 -0.00000 -0.00000 2.05480 R21 2.94839 -0.00000 0.00000 -0.00000 -0.00000 2.94839 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05907 0.00000 0.00000 0.00000 0.00000 2.05907 R26 2.05670 0.00000 0.00000 0.00000 0.00000 2.05670 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58397 0.00000 0.00000 0.00000 0.00000 2.58397 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69667 0.00000 0.00000 -0.00000 -0.00000 2.69667 R33 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R34 2.64236 -0.00000 0.00000 -0.00000 -0.00000 2.64236 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R38 2.04119 0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64087 0.00000 0.00000 -0.00000 -0.00000 2.64087 R40 2.61221 0.00000 0.00000 0.00000 0.00000 2.61221 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62874 0.00000 0.00000 -0.00000 -0.00000 2.62874 R44 2.62672 0.00000 0.00000 0.00000 0.00000 2.62672 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 -0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 -0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85433 0.00000 0.00000 -0.00000 -0.00000 1.85433 A3 1.91575 0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12737 -0.00000 0.00000 -0.00000 -0.00000 2.12737 A5 2.23743 0.00000 0.00000 0.00000 0.00000 2.23743 A6 1.78478 0.00000 0.00000 0.00000 0.00000 1.78478 A7 1.78531 -0.00000 0.00000 -0.00000 -0.00000 1.78531 A8 1.95806 -0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01154 -0.00000 0.00000 -0.00000 -0.00000 2.01154 A10 2.12122 0.00000 0.00000 -0.00000 -0.00000 2.12122 A11 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13894 0.00000 0.00000 0.00000 0.00000 2.13895 A14 2.21680 -0.00000 0.00000 -0.00000 -0.00000 2.21680 A15 1.97138 -0.00000 0.00000 -0.00000 -0.00000 1.97138 A16 1.87805 0.00000 0.00000 -0.00000 -0.00000 1.87805 A17 1.88557 0.00000 0.00000 0.00000 0.00000 1.88557 A18 1.93271 0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.89600 0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89846 -0.00000 0.00000 -0.00000 -0.00000 1.89845 A21 1.91363 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000262 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-2.542454D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902574 8.103134 6.706888 2 9 0 -1.698131 11.030779 3.033326 3 9 0 2.321040 9.169913 -0.074342 4 8 0 1.177340 8.315333 4.492181 5 7 0 1.079683 11.286609 4.980817 6 7 0 2.365406 11.070295 5.325859 7 7 0 2.158778 13.024908 4.211948 8 7 0 -0.480473 7.326293 6.511771 9 7 0 3.576963 4.014986 12.028682 10 6 0 2.968360 12.140006 4.844468 11 6 0 0.977445 12.448233 4.315451 12 6 0 0.046920 10.313777 5.240815 13 6 0 0.063490 9.133605 4.239441 14 6 0 -1.258095 8.319207 4.395840 15 6 0 -1.262417 7.089524 3.487061 16 6 0 -1.427850 7.895334 5.824283 17 6 0 -2.170523 7.374845 8.072255 18 6 0 -0.877189 7.027850 7.795469 19 6 0 2.820684 4.525150 11.313139 20 6 0 0.069110 6.385340 8.712504 21 6 0 -0.209309 6.270890 10.078625 22 6 0 0.686410 5.659979 10.934117 23 6 0 1.889789 5.153220 10.432604 24 6 0 2.181300 5.264750 9.070415 25 6 0 1.275657 5.875402 8.223229 26 6 0 0.192687 9.629688 2.811837 27 6 0 1.221287 9.171728 1.994932 28 6 0 1.317602 9.628084 0.693554 29 6 0 0.423880 10.533476 0.153341 30 6 0 -0.604499 11.000364 0.960166 31 6 0 -0.698083 10.542391 2.259019 32 1 0 4.029028 12.289369 4.960843 33 1 0 0.037761 12.824087 3.946426 34 1 0 0.992099 7.854238 5.328240 35 1 0 -2.085127 8.974999 4.125269 36 1 0 -2.727361 7.232193 8.981974 37 1 0 -1.127463 6.672794 10.482547 38 1 0 0.464581 5.578173 11.988073 39 1 0 3.110568 4.872122 8.684016 40 1 0 1.494816 5.956525 7.169173 41 1 0 1.937702 8.464918 2.381620 42 1 0 0.534342 10.864938 -0.868188 43 1 0 -1.329096 11.713547 0.596353 44 1 0 -0.907548 10.831504 5.209366 45 1 0 0.199103 9.920985 6.243256 46 1 0 -0.411948 6.452177 3.721625 47 1 0 -2.177908 6.517996 3.627582 48 1 0 -1.197600 7.387353 2.442088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849418 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647113 4.215477 4.784506 0.000000 5 N 5.382584 3.402121 5.619253 3.012770 0.000000 6 N 6.201846 4.665791 5.724997 3.113894 1.348676 7 N 7.487715 4.499049 5.767113 4.818905 2.185701 8 N 2.551103 5.225466 7.390825 2.793795 4.523495 9 N 9.328389 12.568389 13.214909 9.002778 10.430020 10 C 7.364293 5.127062 5.782315 4.237922 2.077012 11 C 6.297095 3.288120 5.641180 4.141504 1.342585 12 C 3.966842 2.903843 5.893296 2.414970 1.442428 13 C 3.993457 2.856098 4.868940 1.405029 2.493534 14 C 2.844634 3.066383 5.789338 2.437343 3.822680 15 C 3.752973 3.991142 5.463769 2.909517 5.033117 16 C 1.731180 4.206366 7.104401 2.955996 4.301152 17 C 1.711879 6.243382 9.474358 4.990955 5.951699 18 C 2.538392 6.274982 8.760767 4.097611 5.467051 19 C 8.171609 11.458543 12.308460 7.974430 9.425853 20 C 3.975452 7.546941 9.488609 4.771181 6.242530 21 C 4.688219 8.631881 10.857704 6.108265 7.266814 22 C 6.059643 9.846524 11.669526 6.985016 8.200939 23 C 6.749052 10.107829 11.256808 6.767213 8.246012 24 C 6.283984 9.205625 9.944667 5.592335 7.362144 25 C 4.971890 7.896608 8.988677 4.459108 6.311323 26 C 5.204078 2.363748 3.615427 2.349601 2.869952 27 C 6.352216 3.613493 2.343365 2.640378 3.661732 28 C 7.503036 4.066538 1.344051 4.021512 4.603036 29 C 7.740855 3.611725 2.347415 4.930862 4.929687 30 C 6.833733 2.344130 3.602713 4.781159 4.368529 31 C 5.531121 1.355791 4.055043 3.669335 3.335041 32 H 8.283741 6.172498 6.164521 4.913729 3.115215 33 H 6.209116 2.657636 5.893465 4.682452 2.125890 34 H 4.138973 4.753355 5.717078 0.972583 3.451020 35 H 2.844842 2.359733 6.090077 3.348653 4.011424 36 H 2.442387 7.132670 10.547890 6.047985 6.851360 37 H 4.410498 8.649196 11.383132 6.625295 7.511845 38 H 6.753079 10.704940 12.721985 8.011770 9.059041 39 H 7.106782 9.642767 9.787911 5.758867 7.680093 40 H 4.915147 7.283420 7.967247 3.582046 5.776767 41 H 6.501315 4.497515 2.583740 2.248332 3.931153 42 H 8.764801 4.498138 2.587584 5.970552 5.889488 43 H 7.269769 2.557575 4.499266 5.745220 5.020758 44 H 3.696851 2.323765 6.411102 3.345478 2.051449 45 H 3.624905 3.890346 6.706621 2.569305 2.057693 46 H 4.223822 4.805374 5.409684 2.567284 5.213661 47 H 3.538351 4.576957 6.401363 3.903286 5.931510 48 H 4.648419 3.724869 4.678757 3.271754 5.180286 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850048 6.687977 0.000000 9 N 9.806788 12.012130 7.606829 0.000000 10 C 1.318929 1.355934 6.151925 10.862747 0.000000 11 C 2.201379 1.318640 5.760522 11.720541 2.082932 12 C 2.440272 3.587302 3.289155 9.910152 3.467998 13 C 3.198419 4.419641 2.953939 9.960774 4.224071 14 C 4.643617 5.818286 2.463278 10.008216 5.715129 15 C 5.691117 6.889035 3.133109 10.287452 6.726767 16 C 4.971679 6.463440 1.301527 8.865654 6.189018 17 C 6.463257 8.097408 2.300812 7.744389 7.715795 18 C 5.740623 7.617311 1.376348 6.843749 7.044913 19 C 8.882214 11.095536 6.465073 1.159408 9.992574 20 C 6.220220 8.288883 2.455740 5.377792 7.515553 21 C 7.228570 9.254323 3.729591 4.819511 8.481775 22 C 7.971393 10.079563 4.867788 3.501338 9.180516 23 C 7.830507 10.036553 5.070830 2.586425 9.011424 24 C 6.910857 9.155614 4.228670 3.501590 8.108467 25 C 6.047249 8.245345 2.849239 4.820646 7.316183 26 C 3.621652 4.165734 4.410021 11.310545 4.258832 27 C 4.001080 4.543242 5.167538 11.524640 4.470212 28 C 4.963478 4.962367 6.510220 12.848997 5.124924 29 C 5.550914 5.068470 7.178685 13.908859 5.573329 30 C 5.280578 4.723194 6.658416 13.740167 5.399251 31 C 4.366825 4.258929 5.336342 12.503174 4.762324 32 H 2.094521 2.144691 6.882812 10.891470 1.077437 33 H 3.224369 2.146985 6.088949 12.467922 3.140519 34 H 3.496998 5.416924 1.961617 8.143543 4.744201 35 H 5.063489 5.866856 3.314896 10.914436 6.006018 36 H 7.350815 8.954499 3.340548 7.705670 8.581773 37 H 7.624275 9.511527 4.075870 5.620152 8.857432 38 H 8.840907 10.899188 5.825713 3.483120 10.017867 39 H 7.088712 9.347364 4.861808 3.484106 8.220979 40 H 5.505123 7.690778 2.492029 5.632028 6.768384 41 H 3.954676 4.918585 4.919572 10.749646 4.542483 42 H 6.462289 5.754306 8.247161 14.916724 6.339139 43 H 6.035838 5.192057 7.413523 14.629948 6.057762 44 H 3.283720 3.899771 3.763662 10.633853 4.107066 45 H 2.618282 4.195340 2.695617 8.930953 3.814374 46 H 5.622657 7.074591 2.924669 9.531973 6.711085 47 H 6.652013 7.841443 3.442844 10.486281 7.718283 48 H 5.880069 6.795565 4.132835 11.228183 6.761240 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439164 1.547847 0.000000 14 C 4.696058 2.528905 1.560222 0.000000 15 C 5.866768 3.896899 2.549975 1.529058 0.000000 16 C 5.365716 2.892102 2.503824 1.499645 2.477762 17 C 7.054257 4.644506 4.772265 3.903892 4.682955 18 C 6.703040 4.263515 4.238445 3.656525 4.326036 19 C 10.730350 8.836011 8.881282 8.881460 9.192129 20 C 7.544390 5.242685 5.249884 4.912729 5.438208 21 C 8.531244 6.309913 6.508888 6.131036 6.725171 22 C 9.485348 7.381089 7.567878 7.321316 7.829443 23 C 9.563950 7.548655 7.585123 7.508340 7.869324 24 C 8.698355 6.686860 6.541518 6.558262 6.809026 25 C 7.652566 5.486690 5.287324 5.200095 5.508829 26 C 3.289513 2.527678 1.516853 2.516186 3.004278 27 C 4.022407 3.635817 2.525820 3.555064 3.568025 28 C 4.602943 4.770994 3.793498 4.696200 4.572140 29 C 4.614747 5.106149 4.334252 5.072556 5.081150 30 C 3.982061 4.384028 3.832056 4.406773 4.702417 31 C 3.266274 3.081948 2.546909 3.134033 3.707944 32 H 3.123128 4.454047 5.119058 6.635894 7.563717 33 H 1.077244 2.824390 3.702186 4.709051 5.898025 34 H 4.704332 2.636349 1.919525 2.479706 3.009580 35 H 4.634531 2.753615 2.157486 1.089612 2.153875 36 H 7.918908 5.584718 5.822013 4.936899 5.688628 37 H 8.707434 6.489352 6.815448 6.306802 7.009187 38 H 10.311638 8.253841 8.534827 8.253659 8.805335 39 H 9.001779 7.131142 6.870165 7.025387 7.144803 40 H 7.110111 4.980022 4.552566 4.566416 4.737507 41 H 4.530849 3.894654 2.722372 3.780400 3.654376 42 H 5.438132 6.153151 5.413603 6.115846 6.037407 43 H 4.437520 5.042201 4.676269 5.095359 5.453643 44 H 2.639336 1.086296 2.183238 2.663896 4.134571 45 H 3.272496 1.087351 2.157227 2.846412 4.213053 46 H 6.183505 4.174979 2.772044 2.157853 1.088361 47 H 6.752565 4.686186 3.498521 2.163478 1.088354 48 H 5.818318 4.236233 2.805393 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715940 6.598200 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714137 3.015062 2.496367 3.708435 1.398893 22 C 5.964672 4.392390 3.763910 2.446757 2.417182 23 C 6.305755 5.195479 4.257333 1.427017 2.791368 24 C 5.521169 4.938339 3.753447 2.446555 2.417678 25 C 4.140534 3.761287 2.479084 3.709155 1.398278 26 C 3.835225 6.192016 5.722830 10.258402 6.734904 27 C 4.828150 7.187977 6.530394 10.534597 7.363236 28 C 6.071599 8.466955 7.874994 11.877490 8.739433 29 C 6.522904 8.911626 8.507898 12.899060 9.517992 30 C 5.829130 8.135025 7.910538 12.682442 9.047152 31 C 4.500064 6.781972 6.560211 11.426548 7.714735 32 H 7.059079 8.501051 7.732377 10.104200 8.038251 33 H 5.474210 7.182842 7.017737 11.440519 8.010864 34 H 2.470608 4.214453 3.203806 7.088410 3.803001 35 H 2.117625 4.259869 4.326762 9.774129 5.691203 36 H 3.478433 1.076107 2.207416 6.598729 2.934285 37 H 4.825377 2.718521 2.721964 4.570572 2.155799 38 H 6.851485 5.050291 4.634634 2.667511 3.396655 39 H 6.157526 5.876036 4.619403 2.667716 3.397220 40 H 3.756286 4.032604 2.677011 4.580307 2.144386 41 H 4.848020 7.102753 6.268855 9.801707 6.920721 42 H 7.580100 9.971387 9.579908 13.921386 10.586449 43 H 6.474546 8.684551 8.601584 13.555191 9.809010 44 H 3.044656 4.662588 4.599634 9.535505 5.744059 45 H 2.631687 3.929783 3.455141 7.854390 4.314496 46 H 2.745165 4.782455 4.140538 8.473159 5.014455 47 H 2.699100 4.526517 4.395805 9.382172 5.560856 48 H 3.427872 5.713626 5.374998 10.150584 6.475084 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421629 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015568 9.053937 8.999723 7.885243 6.674627 27 C 8.706753 9.619121 9.369611 8.139321 7.047013 28 C 10.083738 11.000609 10.733169 9.484538 8.413108 29 C 10.820436 11.834062 11.694413 10.505342 9.356616 30 C 10.279611 11.387092 11.407790 10.316690 9.085830 31 C 8.923613 10.050478 10.126586 9.085123 7.826126 32 H 8.965338 9.529004 9.243438 8.345535 7.704751 33 H 8.978268 10.028610 10.214828 9.380491 8.252736 34 H 5.149420 6.027775 5.844303 4.703565 3.518118 35 H 6.802451 8.064191 8.377853 7.511512 6.139678 36 H 2.909868 4.235157 5.267308 5.289009 4.294267 37 H 1.080595 2.125993 3.378670 3.863240 3.393426 38 H 2.140088 1.080150 2.152042 3.399719 3.862673 39 H 3.863039 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286574 9.087278 8.705630 7.418922 6.424040 42 H 11.894999 12.899966 12.734554 11.526075 10.397061 43 H 10.990446 12.148140 12.253609 11.212474 9.951779 44 H 6.707937 7.877699 8.206718 7.445632 6.197798 45 H 5.310372 6.355928 6.568154 5.796763 4.630983 46 H 6.362812 7.338529 7.212664 6.061722 4.842016 47 H 6.749251 7.894679 8.044694 7.085037 5.784463 48 H 7.780740 8.868364 8.852778 7.736739 6.467193 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425216 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390003 2.373277 2.711019 2.385951 1.380404 32 H 5.139032 5.138067 5.713495 6.260378 6.255920 33 H 3.393447 4.306831 4.736413 4.447863 3.557558 34 H 3.181755 3.591552 4.973208 5.854978 5.614919 35 H 2.709641 3.938198 4.876654 4.949766 4.038842 36 H 7.235001 8.256656 9.528899 9.938488 9.113455 37 H 8.326212 9.154283 10.513632 11.135710 10.472683 38 H 10.034541 10.646554 12.028948 12.830338 12.335228 39 H 8.101293 8.173117 9.470026 10.584972 10.536363 40 H 5.845857 6.097960 7.446166 8.444956 8.270382 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898796 4.197544 5.176105 5.236880 4.263338 45 H 3.443766 4.433339 5.668864 6.124764 5.451777 46 H 3.360040 3.611769 4.716667 5.485277 5.324354 47 H 3.995971 4.611113 5.522659 5.913014 5.448151 48 H 2.664147 3.038907 3.795325 4.214932 3.949901 31 32 33 34 35 31 C 0.000000 32 H 5.718161 0.000000 33 H 2.931714 4.152732 0.000000 34 H 4.416221 5.387792 5.245910 0.000000 35 H 2.804193 7.004722 4.399332 3.488920 0.000000 36 H 7.763601 9.348440 8.016977 5.250818 5.199752 37 H 9.098602 9.414061 9.050803 5.696949 6.828781 38 H 10.984068 10.350237 10.832984 7.057770 8.936617 39 H 9.377546 8.349919 9.752982 4.964087 8.038098 40 H 7.067432 7.169650 7.724799 2.691296 5.585027 41 H 3.358316 5.064826 5.006071 3.154309 4.414028 42 H 3.376734 6.944021 5.221625 6.904316 5.947109 43 H 2.129375 6.934684 3.784784 6.532455 4.530394 44 H 2.971870 5.153341 2.541459 3.533681 2.451238 45 H 4.131009 4.682110 3.705329 2.395316 3.255528 46 H 4.353268 7.438464 6.391715 2.553103 3.054028 47 H 4.500956 8.579767 6.691610 3.837542 2.508618 48 H 3.199578 7.595495 5.774707 3.652758 2.478190 36 37 38 39 40 36 H 0.000000 37 H 2.263696 0.000000 38 H 4.686247 2.449370 0.000000 39 H 6.303978 4.943485 4.291451 0.000000 40 H 4.768685 4.285772 4.942301 2.466036 0.000000 41 H 8.176007 8.844884 10.138409 7.348742 5.422993 42 H 10.993691 12.213716 13.901015 11.566996 9.466478 43 H 9.610219 11.098949 13.062594 11.485904 9.182578 44 H 5.522620 6.719350 8.685108 7.983275 5.777336 45 H 4.826424 5.502918 7.206485 6.318620 4.272369 46 H 5.800072 6.802257 8.358609 6.287290 3.970769 47 H 5.429685 6.936710 8.818380 7.499627 5.132934 48 H 6.718211 8.072453 9.857070 7.990518 5.625096 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657501 6.246345 4.715463 0.000000 45 H 4.478291 7.181648 6.118511 1.767101 0.000000 46 H 3.371586 6.436949 6.187931 4.651612 4.331816 47 H 4.720294 6.816463 6.074749 4.766781 4.906349 48 H 3.315859 5.104033 4.705314 4.427656 4.776918 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389120 0.0704132 0.0657428 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6405235492 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6006717099 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1665. Iteration 1 A*A^-1 deviation from orthogonality is 3.39D-15 for 1363 31. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1665. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2725 372. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000133 0.000005656 0.000002175 2 9 0.000002868 0.000004343 0.000001964 3 9 -0.000002692 -0.000002397 -0.000001289 4 8 -0.000001157 -0.000001319 -0.000000542 5 7 0.000004682 -0.000001248 -0.000000145 6 7 0.000004586 -0.000003434 -0.000000175 7 7 0.000007093 -0.000002795 0.000000278 8 7 -0.000001460 0.000001346 0.000000351 9 7 -0.000003637 -0.000007445 -0.000003300 10 6 0.000006327 -0.000005128 -0.000001835 11 6 0.000006507 -0.000000931 0.000000203 12 6 0.000003084 0.000000415 0.000000604 13 6 0.000000329 0.000000907 0.000000302 14 6 -0.000001112 0.000003118 0.000001125 15 6 -0.000004014 0.000003380 0.000000817 16 6 -0.000000935 0.000003100 0.000001029 17 6 -0.000000180 0.000004050 0.000001571 18 6 -0.000001168 0.000001558 0.000000496 19 6 -0.000003217 -0.000005848 -0.000002695 20 6 -0.000001669 -0.000000219 -0.000000289 21 6 -0.000000826 -0.000000058 -0.000000120 22 6 -0.000001339 -0.000001865 -0.000000930 23 6 -0.000002732 -0.000003953 -0.000001817 24 6 -0.000003478 -0.000004207 -0.000002052 25 6 -0.000002848 -0.000002386 -0.000001244 26 6 0.000000145 0.000000882 0.000000290 27 6 -0.000001278 -0.000000831 -0.000000441 28 6 -0.000001402 -0.000000697 -0.000000438 29 6 -0.000000061 0.000001049 0.000000388 30 6 0.000001374 0.000002714 0.000001262 31 6 0.000001542 0.000002526 0.000001119 32 1 0.000006554 -0.000006633 -0.000001721 33 1 0.000006871 0.000000836 0.000001202 34 1 -0.000001339 -0.000001125 -0.000000684 35 1 -0.000000105 0.000004708 0.000001829 36 1 0.000000131 0.000004812 0.000001896 37 1 0.000000142 0.000001584 0.000000618 38 1 -0.000000789 -0.000001701 -0.000000769 39 1 -0.000004417 -0.000005833 -0.000002790 40 1 -0.000003506 -0.000002533 -0.000001394 41 1 -0.000002280 -0.000002228 -0.000001142 42 1 -0.000000171 0.000001060 0.000000395 43 1 0.000002404 0.000004154 0.000001891 44 1 0.000004115 0.000002299 0.000001405 45 1 0.000003137 0.000000073 0.000000414 46 1 -0.000005043 0.000001764 0.000000054 47 1 -0.000004969 0.000005015 0.000001312 48 1 -0.000004201 0.000003467 0.000000825 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007445 RMS 0.000002784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000400 RMS 0.000000061 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= -5.00D-12 DEPred=-2.54D-11 R= 1.97D-01 Trust test= 1.97D-01 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-9.89641083D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18302825D-03 Quartic linear search produced a step of -0.42789. Iteration 1 RMS(Cart)= 0.00001556 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 -0.00000 -0.00000 0.00000 -0.00000 3.27146 R2 3.23498 0.00000 0.00000 0.00000 0.00000 3.23498 R3 2.56207 0.00000 0.00000 0.00000 0.00000 2.56207 R4 2.53989 0.00000 0.00000 -0.00000 0.00000 2.53989 R5 2.65512 -0.00000 -0.00000 -0.00000 -0.00000 2.65512 R6 1.83791 -0.00000 -0.00000 -0.00000 -0.00000 1.83791 R7 2.54863 0.00000 0.00000 0.00000 0.00000 2.54863 R8 2.53712 -0.00000 0.00000 0.00000 0.00000 2.53712 R9 2.72579 0.00000 -0.00000 0.00000 0.00000 2.72579 R10 2.49241 0.00000 0.00000 -0.00000 0.00000 2.49241 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49187 -0.00000 -0.00000 -0.00000 -0.00000 2.49187 R13 2.45953 0.00000 0.00000 -0.00000 0.00000 2.45953 R14 2.60092 0.00000 -0.00000 0.00000 -0.00000 2.60092 R15 2.19096 0.00000 -0.00000 0.00000 -0.00000 2.19096 R16 2.03606 0.00000 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0.00000 2.64236 R35 2.60987 -0.00000 0.00000 -0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64321 -0.00000 -0.00000 -0.00000 -0.00000 2.64321 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64087 -0.00000 0.00000 -0.00000 0.00000 2.64087 R40 2.61221 -0.00000 -0.00000 -0.00000 -0.00000 2.61221 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 0.00000 2.04024 R43 2.62874 -0.00000 0.00000 -0.00000 -0.00000 2.62874 R44 2.62672 -0.00000 -0.00000 0.00000 -0.00000 2.62672 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 -0.00000 -0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 -0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 -0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 -0.00000 -0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 0.00000 0.00000 -0.00000 0.00000 1.56208 A2 1.85433 -0.00000 0.00000 -0.00000 0.00000 1.85433 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12737 0.00000 0.00000 0.00000 0.00000 2.12737 A5 2.23743 -0.00000 -0.00000 -0.00000 -0.00000 2.23743 A6 1.78478 -0.00000 -0.00000 -0.00000 -0.00000 1.78478 A7 1.78531 0.00000 0.00000 -0.00000 0.00000 1.78531 A8 1.95806 0.00000 -0.00000 0.00000 -0.00000 1.95806 A9 2.01154 0.00000 0.00000 0.00000 0.00000 2.01154 A10 2.12122 -0.00000 0.00000 -0.00000 -0.00000 2.12122 A11 2.15040 -0.00000 -0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13895 -0.00000 -0.00000 0.00000 -0.00000 2.13894 A14 2.21680 0.00000 0.00000 -0.00000 0.00000 2.21680 A15 1.97138 0.00000 0.00000 0.00000 0.00000 1.97138 A16 1.87805 -0.00000 0.00000 -0.00000 -0.00000 1.87805 A17 1.88557 -0.00000 -0.00000 0.00000 -0.00000 1.88557 A18 1.93271 -0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.89600 -0.00000 -0.00000 0.00000 -0.00000 1.89600 A20 1.89845 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00536 D101 3.13376 0.00000 -0.00000 0.00000 -0.00000 3.13376 D102 -0.00917 -0.00000 -0.00000 0.00000 -0.00000 -0.00917 D103 -0.00150 -0.00000 -0.00000 -0.00000 -0.00000 -0.00150 D104 3.13876 -0.00000 -0.00000 -0.00000 -0.00000 3.13875 D105 0.02865 0.00000 0.00000 -0.00000 0.00000 0.02865 D106 -3.13394 -0.00000 -0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11940 0.00000 0.00000 0.00000 0.00000 -3.11940 D108 0.00120 0.00000 0.00000 0.00000 0.00000 0.00120 D109 3.14133 -0.00000 -0.00000 0.00000 0.00000 3.14133 D110 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D111 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D112 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D113 -3.13827 0.00000 0.00000 0.00000 0.00000 -3.13827 D114 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D115 0.00435 -0.00000 -0.00000 0.00000 -0.00000 0.00435 D116 -3.14157 -0.00000 -0.00000 -0.00000 -0.00000 -3.14157 D117 -0.00453 0.00000 0.00000 -0.00000 -0.00000 -0.00453 D118 3.13423 -0.00000 -0.00000 -0.00000 -0.00000 3.13423 D119 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D120 -0.00298 -0.00000 -0.00000 0.00000 0.00000 -0.00298 D121 3.12265 -0.00000 -0.00000 0.00000 -0.00000 3.12265 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 -0.00000 -0.00000 0.00000 -0.00000 -0.01617 D124 -3.13695 0.00000 0.00000 -0.00000 0.00000 -3.13695 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.784629D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902567 8.103146 6.706892 2 9 0 -1.698134 11.030774 3.033320 3 9 0 2.321050 9.169918 -0.074337 4 8 0 1.177343 8.315338 4.492185 5 7 0 1.079674 11.286615 4.980818 6 7 0 2.365397 11.070308 5.325865 7 7 0 2.158762 13.024919 4.211950 8 7 0 -0.480472 7.326290 6.511770 9 7 0 3.576956 4.014965 12.028675 10 6 0 2.968348 12.140020 4.844470 11 6 0 0.977432 12.448237 4.315450 12 6 0 0.046915 10.313779 5.240814 13 6 0 0.063491 9.133606 4.239442 14 6 0 -1.258092 8.319204 4.395839 15 6 0 -1.262408 7.089519 3.487062 16 6 0 -1.427848 7.895334 5.824283 17 6 0 -2.170516 7.374859 8.072259 18 6 0 -0.877185 7.027853 7.795470 19 6 0 2.820679 4.525135 11.313134 20 6 0 0.069112 6.385340 8.712504 21 6 0 -0.209296 6.270911 10.078629 22 6 0 0.686421 5.659995 10.934119 23 6 0 1.889787 5.153210 10.432601 24 6 0 2.181287 5.264719 9.070407 25 6 0 1.275646 5.875377 8.223223 26 6 0 0.192689 9.629688 2.811837 27 6 0 1.221292 9.171730 1.994935 28 6 0 1.317609 9.628086 0.693556 29 6 0 0.423885 10.533474 0.153340 30 6 0 -0.604498 11.000360 0.960162 31 6 0 -0.698083 10.542388 2.259016 32 1 0 4.029015 12.289389 4.960848 33 1 0 0.037746 12.824087 3.946423 34 1 0 0.992101 7.854242 5.328243 35 1 0 -2.085125 8.974993 4.125265 36 1 0 -2.727352 7.232213 8.981981 37 1 0 -1.127440 6.672836 10.482554 38 1 0 0.464601 5.578205 11.988079 39 1 0 3.110545 4.872071 8.684004 40 1 0 1.494796 5.956484 7.169164 41 1 0 1.937709 8.464924 2.381625 42 1 0 0.534348 10.864936 -0.868189 43 1 0 -1.329096 11.713540 0.596348 44 1 0 -0.907555 10.831501 5.209364 45 1 0 0.199098 9.920987 6.243255 46 1 0 -0.411939 6.452175 3.721631 47 1 0 -2.177899 6.517989 3.627582 48 1 0 -1.197589 7.387346 2.442089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849412 0.000000 3 F 8.626080 5.410560 0.000000 4 O 4.647109 4.215477 4.784506 0.000000 5 N 5.382569 3.402120 5.619254 3.012771 0.000000 6 N 6.201833 4.665791 5.725001 3.113897 1.348677 7 N 7.487698 4.499047 5.767117 4.818907 2.185701 8 N 2.551103 5.225469 7.390825 2.793795 4.523499 9 N 9.328388 12.568396 13.214907 9.002779 10.430034 10 C 7.364279 5.127060 5.782315 4.237923 2.077012 11 C 6.297079 3.288117 5.641181 4.141504 1.342585 12 C 3.966829 2.903844 5.893296 2.414969 1.442428 13 C 3.993452 2.856099 4.868940 1.405029 2.493534 14 C 2.844635 3.066384 5.789339 2.437343 3.822680 15 C 3.752981 3.991144 5.463771 2.909517 5.033117 16 C 1.731180 4.206366 7.104401 2.955995 4.301150 17 C 1.711879 6.243378 9.474357 4.990951 5.951688 18 C 2.538391 6.274983 8.760766 4.097609 5.467048 19 C 8.171609 11.458549 12.308458 7.974430 9.425866 20 C 3.975452 7.546943 9.488608 4.771180 6.242533 21 C 4.688220 8.631877 10.857698 6.108257 7.266802 22 C 6.059643 9.846522 11.669519 6.985010 8.200933 23 C 6.749051 10.107833 11.256806 6.767213 8.246022 24 C 6.283984 9.205635 9.944670 5.592343 7.362168 25 C 4.971890 7.896618 8.988680 4.459116 6.311346 26 C 5.204074 2.363748 3.615427 2.349602 2.869952 27 C 6.352214 3.613493 2.343365 2.640378 3.661733 28 C 7.503035 4.066538 1.344051 4.021512 4.603036 29 C 7.740854 3.611724 2.347415 4.930862 4.929688 30 C 6.833730 2.344130 3.602713 4.781159 4.368529 31 C 5.531117 1.355791 4.055043 3.669335 3.335041 32 H 8.283727 6.172496 6.164522 4.913731 3.115215 33 H 6.209099 2.657632 5.893466 4.682451 2.125889 34 H 4.138969 4.753356 5.717078 0.972583 3.451023 35 H 2.844841 2.359734 6.090077 3.348653 4.011424 36 H 2.442387 7.132666 10.547889 6.047981 6.851345 37 H 4.410498 8.649186 11.383122 6.625282 7.511818 38 H 6.753080 10.704935 12.721976 8.011761 9.059027 39 H 7.106781 9.642782 9.787918 5.758881 7.680130 40 H 4.915146 7.283435 7.967256 3.582064 5.776806 41 H 6.501315 4.497515 2.583741 2.248332 3.931154 42 H 8.764800 4.498138 2.587584 5.970553 5.889488 43 H 7.269766 2.557575 4.499266 5.745220 5.020758 44 H 3.696834 2.323767 6.411104 3.345478 2.051449 45 H 3.624891 3.890347 6.706621 2.569303 2.057693 46 H 4.223828 4.805376 5.409688 2.567285 5.213662 47 H 3.538364 4.576958 6.401365 3.903287 5.931511 48 H 4.648427 3.724872 4.678758 3.271753 5.180287 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850053 6.687982 0.000000 9 N 9.806804 12.012149 7.606828 0.000000 10 C 1.318929 1.355934 6.151930 10.862767 0.000000 11 C 2.201379 1.318640 5.760526 11.720557 2.082932 12 C 2.440272 3.587302 3.289158 9.910162 3.467998 13 C 3.198421 4.419641 2.953940 9.960777 4.224071 14 C 4.643619 5.818286 2.463278 10.008214 5.715129 15 C 5.691120 6.889037 3.133104 10.287443 6.726768 16 C 4.971679 6.463438 1.301527 8.865654 6.189016 17 C 6.463245 8.097395 2.300812 7.744388 7.715783 18 C 5.740621 7.617308 1.376348 6.843749 7.044911 19 C 8.882228 11.095552 6.465073 1.159408 9.992592 20 C 6.220223 8.288886 2.455740 5.377791 7.515557 21 C 7.228556 9.254309 3.729590 4.819511 8.481761 22 C 7.971384 10.079556 4.867787 3.501338 9.180508 23 C 7.830518 10.036565 5.070830 2.586425 9.011438 24 C 6.910887 9.155644 4.228671 3.501589 8.108500 25 C 6.047276 8.245371 2.849240 4.820646 7.316212 26 C 3.621654 4.165735 4.410022 11.310547 4.258831 27 C 4.001083 4.543244 5.167538 11.524640 4.470212 28 C 4.963481 4.962369 6.510221 12.848996 5.124923 29 C 5.550916 5.068472 7.178685 13.908861 5.573328 30 C 5.280580 4.723194 6.658417 13.740170 5.399249 31 C 4.366826 4.258929 5.336344 12.503178 4.762322 32 H 2.094521 2.144691 6.882818 10.891493 1.077437 33 H 3.224369 2.146985 6.088952 12.467936 3.140519 34 H 3.497003 5.416928 1.961617 8.143545 4.744205 35 H 5.063490 5.866855 3.314897 10.914437 6.006017 36 H 7.350799 8.954481 3.340548 7.705669 8.581757 37 H 7.624245 9.511496 4.075868 5.620152 8.857402 38 H 8.840889 10.899170 5.825712 3.483120 10.017849 39 H 7.088758 9.347410 4.861809 3.484106 8.221029 40 H 5.505170 7.690822 2.492031 5.632028 6.768432 41 H 3.954680 4.918588 4.919572 10.749645 4.542483 42 H 6.462292 5.754308 8.247161 14.916724 6.339137 43 H 6.035839 5.192056 7.413524 14.629952 6.057759 44 H 3.283720 3.899771 3.763664 10.633861 4.107066 45 H 2.618281 4.195339 2.695621 8.930963 3.814374 46 H 5.622661 7.074594 2.924663 9.531960 6.711087 47 H 6.652015 7.841444 3.442840 10.486270 7.718283 48 H 5.880072 6.795567 4.132831 11.228173 6.761240 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439164 1.547847 0.000000 14 C 4.696057 2.528904 1.560222 0.000000 15 C 5.866768 3.896899 2.549975 1.529057 0.000000 16 C 5.365713 2.892099 2.503823 1.499645 2.477762 17 C 7.054245 4.644495 4.772261 3.903892 4.682960 18 C 6.703038 4.263512 4.238444 3.656525 4.326035 19 C 10.730363 8.836019 8.881285 8.881459 9.192120 20 C 7.544392 5.242686 5.249884 4.912728 5.438204 21 C 8.531232 6.309903 6.508882 6.131034 6.725170 22 C 9.485342 7.381084 7.567874 7.321314 7.829440 23 C 9.563961 7.548662 7.585125 7.508339 7.869316 24 C 8.698380 6.686877 6.541527 6.558261 6.809014 25 C 7.652589 5.486707 5.287333 5.200095 5.508818 26 C 3.289513 2.527678 1.516853 2.516186 3.004279 27 C 4.022407 3.635817 2.525820 3.555065 3.568026 28 C 4.602944 4.770995 3.793498 4.696201 4.572142 29 C 4.614747 5.106150 4.334252 5.072557 5.081152 30 C 3.982061 4.384029 3.832056 4.406774 4.702419 31 C 3.266273 3.081949 2.546910 3.134034 3.707946 32 H 3.123128 4.454047 5.119059 6.635895 7.563719 33 H 1.077244 2.824390 3.702185 4.709049 5.898023 34 H 4.704334 2.636350 1.919525 2.479704 3.009577 35 H 4.634529 2.753615 2.157486 1.089612 2.153875 36 H 7.918892 5.584706 5.822008 4.936899 5.688634 37 H 8.707406 6.489331 6.815436 6.306798 7.009191 38 H 10.311623 8.253829 8.534819 8.253657 8.805334 39 H 9.001818 7.131169 6.870178 7.025388 7.144788 40 H 7.110149 4.980051 4.552583 4.566417 4.737490 41 H 4.530849 3.894654 2.722372 3.780401 3.654378 42 H 5.438132 6.153152 5.413603 6.115846 6.037410 43 H 4.437519 5.042202 4.676269 5.095359 5.453645 44 H 2.639337 1.086296 2.183238 2.663895 4.134570 45 H 3.272496 1.087351 2.157227 2.846412 4.213053 46 H 6.183506 4.174979 2.772046 2.157853 1.088361 47 H 6.752564 4.686185 3.498521 2.163478 1.088354 48 H 5.818318 4.236233 2.805392 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715939 6.598199 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714136 3.015062 2.496367 3.708435 1.398893 22 C 5.964671 4.392390 3.763910 2.446757 2.417182 23 C 6.305755 5.195478 4.257332 1.427017 2.791368 24 C 5.521170 4.938338 3.753446 2.446555 2.417678 25 C 4.140534 3.761286 2.479084 3.709155 1.398279 26 C 3.835225 6.192014 5.722829 10.258404 6.734904 27 C 4.828150 7.187975 6.530393 10.534597 7.363235 28 C 6.071599 8.466954 7.874993 11.877490 8.739432 29 C 6.522905 8.911624 8.507897 12.899061 9.517992 30 C 5.829130 8.135023 7.910537 12.682445 9.047152 31 C 4.500065 6.781969 6.560211 11.426552 7.714736 32 H 7.059078 8.501039 7.732376 10.104219 8.038255 33 H 5.474206 7.182830 7.017734 11.440531 8.010866 34 H 2.470606 4.214449 3.203804 7.088411 3.803000 35 H 2.117625 4.259869 4.326763 9.774130 5.691204 36 H 3.478433 1.076107 2.207416 6.598727 2.934284 37 H 4.825375 2.718523 2.721963 4.570572 2.155799 38 H 6.851484 5.050292 4.634634 2.667511 3.396655 39 H 6.157527 5.876034 4.619403 2.667716 3.397220 40 H 3.756287 4.032602 2.677011 4.580307 2.144386 41 H 4.848020 7.102752 6.268854 9.801706 6.920720 42 H 7.580100 9.971386 9.579907 13.921387 10.586449 43 H 6.474546 8.684549 8.601584 13.555195 9.809011 44 H 3.044652 4.662576 4.599631 9.535512 5.744059 45 H 2.631685 3.929771 3.455138 7.854399 4.314497 46 H 2.745164 4.782459 4.140535 8.473147 5.014448 47 H 2.699101 4.526526 4.395806 9.382162 5.560853 48 H 3.427872 5.713630 5.374997 10.150575 6.475080 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421629 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015562 9.053933 8.999724 7.885250 6.674634 27 C 8.706747 9.619116 9.369610 8.139326 7.047019 28 C 10.083732 11.000603 10.733168 9.484542 8.413113 29 C 10.820430 11.834058 11.694414 10.505347 9.356622 30 C 10.279606 11.387088 11.407792 10.316697 9.085837 31 C 8.923608 10.050474 10.126589 9.085131 7.826134 32 H 8.965324 9.528996 9.243453 8.345571 7.704783 33 H 8.978257 10.028604 10.214838 9.380513 8.252756 34 H 5.149413 6.027770 5.844304 4.703572 3.518127 35 H 6.802450 8.064190 8.377853 7.511513 6.139679 36 H 2.909869 4.235157 5.267307 5.289006 4.294265 37 H 1.080595 2.125994 3.378670 3.863240 3.393426 38 H 2.140088 1.080150 2.152042 3.399719 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286567 9.087272 8.705628 7.418926 6.424045 42 H 11.894994 12.899962 12.734554 11.526080 10.397066 43 H 10.990442 12.148137 12.253612 11.212482 9.951786 44 H 6.707927 7.877693 8.206724 7.445647 6.197812 45 H 5.310361 6.355922 6.568161 5.796783 4.631003 46 H 6.362809 7.338524 7.212653 6.061706 4.842001 47 H 6.749255 7.894679 8.044686 7.085021 5.784448 48 H 7.780738 8.868360 8.852770 7.736727 6.467183 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390003 2.373276 2.711019 2.385951 1.380404 32 H 5.139032 5.138068 5.713496 6.260378 6.255919 33 H 3.393446 4.306831 4.736413 4.447863 3.557556 34 H 3.181755 3.591552 4.973208 5.854978 5.614919 35 H 2.709641 3.938199 4.876654 4.949766 4.038842 36 H 7.234998 8.256654 9.528898 9.938487 9.113452 37 H 8.326200 9.154272 10.513622 11.135699 10.472673 38 H 10.034533 10.646545 12.028940 12.830331 12.335221 39 H 8.101305 8.173126 9.470035 10.584983 10.536375 40 H 5.845871 6.097972 7.446177 8.444967 8.270394 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898797 4.197545 5.176107 5.236882 4.263340 45 H 3.443766 4.433339 5.668864 6.124764 5.451778 46 H 3.360043 3.611773 4.716671 5.485281 5.324357 47 H 3.995972 4.611114 5.522661 5.913015 5.448152 48 H 2.664148 3.038908 3.795326 4.214934 3.949903 31 32 33 34 35 31 C 0.000000 32 H 5.718161 0.000000 33 H 2.931712 4.152732 0.000000 34 H 4.416221 5.387797 5.245911 0.000000 35 H 2.804194 7.004722 4.399329 3.488919 0.000000 36 H 7.763598 9.348424 8.016961 5.250814 5.199752 37 H 9.098592 9.414028 9.050777 5.696938 6.828778 38 H 10.984062 10.350218 10.832970 7.057763 8.936616 39 H 9.377559 8.349975 9.753016 4.964099 8.038100 40 H 7.067446 7.169701 7.724832 2.691315 5.585029 41 H 3.358316 5.064828 5.006071 3.154309 4.414028 42 H 3.376734 6.944021 5.221625 6.904316 5.947110 43 H 2.129375 6.934682 3.784782 6.532455 4.530395 44 H 2.971872 5.153341 2.541459 3.533680 2.451237 45 H 4.131009 4.682110 3.705329 2.395316 3.255528 46 H 4.353271 7.438467 6.391715 2.553100 3.054028 47 H 4.500957 8.579768 6.691607 3.837540 2.508617 48 H 3.199580 7.595496 5.774706 3.652755 2.478191 36 37 38 39 40 36 H 0.000000 37 H 2.263701 0.000000 38 H 4.686249 2.449370 0.000000 39 H 6.303974 4.943485 4.291451 0.000000 40 H 4.768681 4.285771 4.942301 2.466037 0.000000 41 H 8.176006 8.844873 10.138400 7.348750 5.423004 42 H 10.993689 12.213706 13.901007 11.567005 9.466488 43 H 9.610216 11.098939 13.062588 11.485917 9.182590 44 H 5.522606 6.719329 8.685097 7.983298 5.777361 45 H 4.826410 5.502894 7.206472 6.318650 4.272403 46 H 5.800076 6.802258 8.358607 6.287270 3.970747 47 H 5.429696 6.936720 8.818384 7.499606 5.132911 48 H 6.718216 8.072455 9.857068 7.990502 5.625081 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657502 6.246347 4.715465 0.000000 45 H 4.478290 7.181648 6.118512 1.767101 0.000000 46 H 3.371590 6.436953 6.187934 4.651611 4.331815 47 H 4.720295 6.816464 6.074750 4.766780 4.906349 48 H 3.315859 5.104035 4.705317 4.427656 4.776918 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389121 0.0704131 0.0657429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6405146596 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6006628197 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= 0.000003 0.000006 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 761. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2254 1324. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 761. Iteration 1 A^-1*A deviation from orthogonality is 2.99D-15 for 1362 9. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000119 0.000005666 0.000002210 2 9 0.000002899 0.000004269 0.000001999 3 9 -0.000002724 -0.000002391 -0.000001255 4 8 -0.000001046 -0.000001323 -0.000000644 5 7 0.000004734 -0.000001311 0.000000143 6 7 0.000004556 -0.000003734 -0.000001030 7 7 0.000007497 -0.000003187 -0.000000471 8 7 -0.000001449 0.000001248 0.000000271 9 7 -0.000003668 -0.000007398 -0.000003339 10 6 0.000006143 -0.000004532 -0.000000809 11 6 0.000006363 -0.000000882 0.000000562 12 6 0.000003143 0.000000610 0.000000591 13 6 0.000000245 0.000000766 0.000000332 14 6 -0.000001136 0.000003161 0.000001076 15 6 -0.000004008 0.000003398 0.000000823 16 6 -0.000000884 0.000003133 0.000001121 17 6 -0.000000330 0.000003996 0.000001499 18 6 -0.000001077 0.000001725 0.000000499 19 6 -0.000003112 -0.000005939 -0.000002577 20 6 -0.000001610 -0.000000264 -0.000000269 21 6 -0.000000894 -0.000000030 -0.000000125 22 6 -0.000001433 -0.000001872 -0.000000891 23 6 -0.000002672 -0.000003968 -0.000001876 24 6 -0.000003420 -0.000004186 -0.000002075 25 6 -0.000002906 -0.000002355 -0.000001281 26 6 0.000000165 0.000000847 0.000000356 27 6 -0.000001242 -0.000000859 -0.000000484 28 6 -0.000001319 -0.000000746 -0.000000438 29 6 -0.000000058 0.000001045 0.000000378 30 6 0.000001358 0.000002745 0.000001221 31 6 0.000001393 0.000002639 0.000001198 32 1 0.000006541 -0.000006665 -0.000001771 33 1 0.000006782 0.000000901 0.000001171 34 1 -0.000001324 -0.000001186 -0.000000619 35 1 -0.000000123 0.000004729 0.000001800 36 1 0.000000119 0.000004809 0.000001865 37 1 0.000000157 0.000001538 0.000000612 38 1 -0.000000798 -0.000001721 -0.000000739 39 1 -0.000004406 -0.000005811 -0.000002780 40 1 -0.000003497 -0.000002502 -0.000001394 41 1 -0.000002283 -0.000002242 -0.000001144 42 1 -0.000000171 0.000001064 0.000000382 43 1 0.000002418 0.000004147 0.000001898 44 1 0.000004035 0.000002343 0.000001403 45 1 0.000003122 0.000000063 0.000000409 46 1 -0.000005019 0.000001754 0.000000062 47 1 -0.000004971 0.000005020 0.000001317 48 1 -0.000004207 0.000003491 0.000000815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007497 RMS 0.000002781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000138 RMS 0.000000023 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= -3.41D-11 DEPred=-1.78D-11 R= 1.91D+00 Trust test= 1.91D+00 RLast= 4.20D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-1.13765894D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18302829D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001093 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 0.00000 0.00000 0.00000 0.00000 3.27146 R2 3.23498 -0.00000 0.00000 -0.00000 -0.00000 3.23498 R3 2.56207 -0.00000 0.00000 -0.00000 -0.00000 2.56207 R4 2.53989 -0.00000 0.00000 0.00000 0.00000 2.53989 R5 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R6 1.83791 0.00000 0.00000 -0.00000 -0.00000 1.83791 R7 2.54863 -0.00000 0.00000 -0.00000 -0.00000 2.54863 R8 2.53712 0.00000 0.00000 -0.00000 -0.00000 2.53712 R9 2.72579 -0.00000 0.00000 -0.00000 -0.00000 2.72579 R10 2.49241 -0.00000 0.00000 -0.00000 -0.00000 2.49241 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49187 0.00000 0.00000 0.00000 0.00000 2.49187 R13 2.45953 -0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19096 -0.00000 0.00000 -0.00000 -0.00000 2.19096 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05480 0.00000 0.00000 -0.00000 -0.00000 2.05480 R21 2.94839 -0.00000 0.00000 -0.00000 -0.00000 2.94839 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05907 0.00000 0.00000 0.00000 0.00000 2.05907 R26 2.05670 0.00000 0.00000 0.00000 0.00000 2.05670 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58397 0.00000 0.00000 0.00000 0.00000 2.58397 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69667 0.00000 0.00000 0.00000 0.00000 2.69667 R33 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R34 2.64236 0.00000 0.00000 0.00000 0.00000 2.64236 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64087 0.00000 0.00000 0.00000 0.00000 2.64087 R40 2.61221 0.00000 0.00000 0.00000 0.00000 2.61221 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62874 0.00000 0.00000 0.00000 0.00000 2.62874 R44 2.62672 0.00000 0.00000 0.00000 0.00000 2.62672 R45 2.61242 -0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85433 0.00000 0.00000 -0.00000 -0.00000 1.85433 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12737 -0.00000 0.00000 -0.00000 -0.00000 2.12737 A5 2.23743 0.00000 0.00000 0.00000 0.00000 2.23743 A6 1.78478 0.00000 0.00000 0.00000 0.00000 1.78478 A7 1.78531 -0.00000 0.00000 -0.00000 -0.00000 1.78531 A8 1.95806 -0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01154 -0.00000 0.00000 -0.00000 -0.00000 2.01154 A10 2.12122 0.00000 0.00000 0.00000 0.00000 2.12122 A11 2.15040 -0.00000 0.00000 0.00000 0.00000 2.15040 A12 1.92736 -0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13894 0.00000 0.00000 0.00000 0.00000 2.13894 A14 2.21680 0.00000 0.00000 -0.00000 -0.00000 2.21680 A15 1.97138 -0.00000 0.00000 -0.00000 -0.00000 1.97138 A16 1.87805 0.00000 0.00000 0.00000 0.00000 1.87805 A17 1.88557 0.00000 0.00000 -0.00000 -0.00000 1.88557 A18 1.93271 0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89845 -0.00000 0.00000 0.00000 0.00000 1.89845 A21 1.91363 -0.00000 0.00000 0.00000 0.00000 1.91363 A22 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A23 1.86737 0.00000 0.00000 -0.00000 -0.00000 1.86737 A24 1.90082 0.00000 0.00000 0.00000 0.00000 1.90082 A25 1.93953 -0.00000 0.00000 -0.00000 -0.00000 1.93953 A26 1.91474 -0.00000 0.00000 -0.00000 -0.00000 1.91474 A27 1.94185 -0.00000 0.00000 -0.00000 -0.00000 1.94185 A28 1.91654 0.00000 0.00000 0.00000 0.00000 1.91654 A29 1.87955 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91611 -0.00000 0.00000 -0.00000 -0.00000 1.91611 A31 1.91165 0.00000 0.00000 -0.00000 -0.00000 1.91165 A32 1.89729 -0.00000 0.00000 -0.00000 -0.00000 1.89729 A33 1.91840 0.00000 0.00000 -0.00000 -0.00000 1.91840 A34 1.92619 -0.00000 0.00000 0.00000 0.00000 1.92619 A35 1.92875 0.00000 0.00000 -0.00000 -0.00000 1.92875 A36 1.89860 -0.00000 0.00000 0.00000 0.00000 1.89860 A37 1.89715 -0.00000 0.00000 0.00000 0.00000 1.89715 A38 1.89412 -0.00000 0.00000 -0.00000 -0.00000 1.89412 A39 1.98586 0.00000 0.00000 0.00000 0.00000 1.98586 A40 2.15092 -0.00000 0.00000 -0.00000 -0.00000 2.15092 A41 2.14637 -0.00000 0.00000 0.00000 0.00000 2.14637 A42 1.92942 -0.00000 0.00000 0.00000 0.00000 1.92942 A43 2.10526 0.00000 0.00000 -0.00000 -0.00000 2.10526 A44 2.24839 0.00000 0.00000 0.00000 0.00000 2.24839 A45 1.98930 0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08563 -0.00000 0.00000 0.00000 0.00000 2.08563 A47 2.20822 0.00000 0.00000 0.00000 0.00000 2.20822 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.09200 -0.00000 0.00000 0.00000 0.00000 2.09200 A50 2.07558 0.00000 0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 -0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09869 0.00000 0.00000 0.00000 0.00000 2.09869 A53 2.07607 -0.00000 0.00000 -0.00000 -0.00000 2.07607 A54 2.08995 -0.00000 0.00000 0.00000 0.00000 2.08995 A55 2.09985 0.00000 0.00000 -0.00000 -0.00000 2.09985 A56 2.09336 -0.00000 0.00000 -0.00000 -0.00000 2.09336 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09498 0.00000 0.00000 0.00000 0.00000 2.09498 A59 2.09444 -0.00000 0.00000 -0.00000 -0.00000 2.09444 A60 2.08976 -0.00000 0.00000 0.00000 0.00000 2.08976 A61 2.09333 -0.00000 0.00000 0.00000 0.00000 2.09333 A62 2.10009 0.00000 0.00000 -0.00000 -0.00000 2.10009 A63 2.10828 0.00000 0.00000 0.00000 0.00000 2.10828 A64 2.08217 -0.00000 0.00000 0.00000 0.00000 2.08217 A65 2.09272 0.00000 0.00000 -0.00000 -0.00000 2.09272 A66 2.10367 -0.00000 0.00000 0.00000 0.00000 2.10367 A67 2.13468 -0.00000 0.00000 -0.00000 -0.00000 2.13468 A68 2.04482 0.00000 0.00000 0.00000 0.00000 2.04482 A69 2.08939 -0.00000 0.00000 -0.00000 -0.00000 2.08939 A70 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A71 2.10338 0.00000 0.00000 -0.00000 -0.00000 2.10338 A72 2.06839 0.00000 0.00000 -0.00000 -0.00000 2.06839 A73 2.07459 -0.00000 0.00000 0.00000 0.00000 2.07459 A74 2.14020 -0.00000 0.00000 -0.00000 -0.00000 2.14020 A75 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 A76 2.09992 -0.00000 0.00000 0.00000 0.00000 2.09992 A77 2.12063 -0.00000 0.00000 -0.00000 -0.00000 2.12063 A78 2.07782 0.00000 0.00000 -0.00000 -0.00000 2.07782 A79 2.12174 0.00000 0.00000 -0.00000 -0.00000 2.12174 A80 2.08362 -0.00000 0.00000 0.00000 0.00000 2.08362 A81 2.07383 -0.00000 0.00000 -0.00000 -0.00000 2.07383 A82 2.05767 0.00000 0.00000 0.00000 0.00000 2.05767 A83 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 A85 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D1 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D2 3.13292 -0.00000 0.00000 -0.00000 -0.00000 3.13292 D3 0.00533 0.00000 0.00000 0.00000 0.00000 0.00533 D4 -3.12095 0.00000 0.00000 -0.00000 -0.00000 -3.12095 D5 1.24345 0.00000 0.00000 -0.00000 -0.00000 1.24345 D6 -0.85139 -0.00000 0.00000 -0.00000 -0.00000 -0.85140 D7 -2.93463 0.00000 0.00000 -0.00000 -0.00000 -2.93463 D8 0.00645 0.00000 0.00000 0.00000 0.00000 0.00645 D9 3.07608 0.00000 0.00000 0.00000 0.00000 3.07608 D10 -0.00818 0.00000 0.00000 0.00000 0.00000 -0.00818 D11 -3.13728 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0.00000 -0.00000 -0.00000 -0.00298 D121 3.12265 -0.00000 0.00000 0.00000 0.00000 3.12265 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 0.00000 0.00000 -0.01617 D124 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.322866D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902572 8.103138 6.706889 2 9 0 -1.698132 11.030778 3.033324 3 9 0 2.321042 9.169914 -0.074342 4 8 0 1.177341 8.315336 4.492182 5 7 0 1.079680 11.286611 4.980818 6 7 0 2.365403 11.070300 5.325863 7 7 0 2.158773 13.024911 4.211948 8 7 0 -0.480472 7.326292 6.511771 9 7 0 3.576961 4.014979 12.028680 10 6 0 2.968356 12.140011 4.844470 11 6 0 0.977442 12.448234 4.315450 12 6 0 0.046919 10.313778 5.240814 13 6 0 0.063491 9.133606 4.239441 14 6 0 -1.258093 8.319206 4.395839 15 6 0 -1.262413 7.089523 3.487061 16 6 0 -1.427849 7.895334 5.824283 17 6 0 -2.170520 7.374850 8.072257 18 6 0 -0.877187 7.027851 7.795470 19 6 0 2.820682 4.525145 11.313138 20 6 0 0.069111 6.385340 8.712504 21 6 0 -0.209306 6.270896 10.078626 22 6 0 0.686413 5.659983 10.934117 23 6 0 1.889788 5.153216 10.432603 24 6 0 2.181297 5.264741 9.070413 25 6 0 1.275654 5.875395 8.223227 26 6 0 0.192687 9.629688 2.811837 27 6 0 1.221288 9.171728 1.994933 28 6 0 1.317603 9.628084 0.693554 29 6 0 0.423881 10.533475 0.153340 30 6 0 -0.604499 11.000363 0.960164 31 6 0 -0.698083 10.542390 2.259017 32 1 0 4.029024 12.289376 4.960846 33 1 0 0.037757 12.824086 3.946423 34 1 0 0.992100 7.854240 5.328241 35 1 0 -2.085126 8.974997 4.125268 36 1 0 -2.727358 7.232200 8.981976 37 1 0 -1.127456 6.672806 10.482549 38 1 0 0.464587 5.578181 11.988075 39 1 0 3.110562 4.872107 8.684013 40 1 0 1.494810 5.956513 7.169170 41 1 0 1.937703 8.464920 2.381621 42 1 0 0.534343 10.864937 -0.868189 43 1 0 -1.329097 11.713544 0.596351 44 1 0 -0.907550 10.831503 5.209366 45 1 0 0.199101 9.920986 6.243255 46 1 0 -0.411944 6.452176 3.721628 47 1 0 -2.177904 6.517994 3.627582 48 1 0 -1.197595 7.387350 2.442088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849416 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647111 4.215477 4.784506 0.000000 5 N 5.382579 3.402120 5.619255 3.012770 0.000000 6 N 6.201841 4.665791 5.725002 3.113895 1.348677 7 N 7.487709 4.499048 5.767115 4.818904 2.185701 8 N 2.551103 5.225467 7.390825 2.793795 4.523497 9 N 9.328389 12.568392 13.214909 9.002779 10.430025 10 C 7.364288 5.127061 5.782318 4.237922 2.077012 11 C 6.297090 3.288118 5.641180 4.141503 1.342585 12 C 3.966837 2.903843 5.893297 2.414970 1.442428 13 C 3.993456 2.856098 4.868940 1.405029 2.493534 14 C 2.844635 3.066384 5.789338 2.437343 3.822680 15 C 3.752976 3.991143 5.463769 2.909517 5.033117 16 C 1.731180 4.206366 7.104401 2.955996 4.301151 17 C 1.711879 6.243381 9.474357 4.990954 5.951695 18 C 2.538391 6.274983 8.760767 4.097611 5.467050 19 C 8.171609 11.458546 12.308461 7.974431 9.425858 20 C 3.975452 7.546942 9.488609 4.771182 6.242531 21 C 4.688219 8.631881 10.857703 6.108263 7.266811 22 C 6.059643 9.846524 11.669524 6.985015 8.200938 23 C 6.749052 10.107831 11.256808 6.767213 8.246016 24 C 6.283984 9.205629 9.944669 5.592338 7.362151 25 C 4.971890 7.896612 8.988678 4.459111 6.311330 26 C 5.204077 2.363748 3.615427 2.349602 2.869952 27 C 6.352215 3.613493 2.343365 2.640378 3.661733 28 C 7.503035 4.066538 1.344051 4.021512 4.603037 29 C 7.740855 3.611725 2.347415 4.930862 4.929688 30 C 6.833732 2.344130 3.602713 4.781159 4.368530 31 C 5.531120 1.355791 4.055043 3.669335 3.335042 32 H 8.283735 6.172498 6.164525 4.913729 3.115215 33 H 6.209111 2.657633 5.893464 4.682450 2.125890 34 H 4.138972 4.753355 5.717078 0.972583 3.451021 35 H 2.844842 2.359734 6.090076 3.348653 4.011425 36 H 2.442387 7.132669 10.547889 6.047984 6.851355 37 H 4.410498 8.649194 11.383129 6.625292 7.511837 38 H 6.753079 10.704940 12.721983 8.011768 9.059038 39 H 7.106782 9.642772 9.787914 5.758872 7.680104 40 H 4.915147 7.283425 7.967250 3.582052 5.776778 41 H 6.501315 4.497515 2.583741 2.248332 3.931154 42 H 8.764800 4.498138 2.587584 5.970552 5.889489 43 H 7.269768 2.557575 4.499266 5.745220 5.020759 44 H 3.696845 2.323766 6.411103 3.345478 2.051449 45 H 3.624900 3.890346 6.706622 2.569304 2.057693 46 H 4.223824 4.805376 5.409686 2.567284 5.213661 47 H 3.538355 4.576958 6.401362 3.903287 5.931511 48 H 4.648422 3.724871 4.678756 3.271753 5.180287 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850049 6.687979 0.000000 9 N 9.806793 12.012137 7.606829 0.000000 10 C 1.318929 1.355934 6.151926 10.862754 0.000000 11 C 2.201379 1.318640 5.760523 11.720547 2.082932 12 C 2.440272 3.587302 3.289156 9.910156 3.467998 13 C 3.198421 4.419640 2.953940 9.960776 4.224071 14 C 4.643618 5.818286 2.463278 10.008216 5.715129 15 C 5.691118 6.889036 3.133107 10.287449 6.726767 16 C 4.971679 6.463439 1.301527 8.865654 6.189017 17 C 6.463252 8.097404 2.300812 7.744389 7.715790 18 C 5.740622 7.617310 1.376348 6.843749 7.044912 19 C 8.882218 11.095542 6.465073 1.159408 9.992580 20 C 6.220221 8.288884 2.455740 5.377792 7.515554 21 C 7.228565 9.254319 3.729591 4.819511 8.481771 22 C 7.971390 10.079562 4.867788 3.501338 9.180514 23 C 7.830510 10.036557 5.070830 2.586425 9.011428 24 C 6.910866 9.155623 4.228671 3.501590 8.108477 25 C 6.047257 8.245353 2.849240 4.820646 7.316191 26 C 3.621654 4.165734 4.410021 11.310547 4.258832 27 C 4.001084 4.543242 5.167538 11.524641 4.470214 28 C 4.963482 4.962368 6.510220 12.848998 5.124925 29 C 5.550917 5.068472 7.178685 13.908861 5.573330 30 C 5.280581 4.723194 6.658417 13.740169 5.399252 31 C 4.366827 4.258929 5.336343 12.503176 4.762324 32 H 2.094521 2.144691 6.882814 10.891478 1.077437 33 H 3.224369 2.146985 6.088950 12.467928 3.140519 34 H 3.497000 5.416925 1.961617 8.143545 4.744202 35 H 5.063490 5.866856 3.314896 10.914437 6.006018 36 H 7.350808 8.954493 3.340548 7.705670 8.581767 37 H 7.624266 9.511518 4.075869 5.620152 8.857423 38 H 8.840901 10.899183 5.825713 3.483120 10.017862 39 H 7.088726 9.347378 4.861809 3.484106 8.220994 40 H 5.505137 7.690791 2.492029 5.632028 6.768398 41 H 3.954680 4.918586 4.919572 10.749647 4.542484 42 H 6.462293 5.754307 8.247161 14.916725 6.339141 43 H 6.035840 5.192057 7.413524 14.629951 6.057762 44 H 3.283720 3.899772 3.763663 10.633856 4.107066 45 H 2.618281 4.195340 2.695618 8.930957 3.814373 46 H 5.622659 7.074591 2.924666 9.531968 6.711085 47 H 6.652014 7.841443 3.442843 10.486277 7.718283 48 H 5.880071 6.795565 4.132833 11.228179 6.761240 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439163 1.547847 0.000000 14 C 4.696057 2.528905 1.560222 0.000000 15 C 5.866768 3.896899 2.549975 1.529058 0.000000 16 C 5.365715 2.892101 2.503824 1.499645 2.477762 17 C 7.054253 4.644502 4.772264 3.903892 4.682957 18 C 6.703040 4.263514 4.238445 3.656525 4.326036 19 C 10.730355 8.836014 8.881284 8.881460 9.192126 20 C 7.544391 5.242685 5.249885 4.912729 5.438206 21 C 8.531241 6.309910 6.508886 6.131035 6.725170 22 C 9.485347 7.381088 7.567878 7.321315 7.829441 23 C 9.563954 7.548658 7.585125 7.508340 7.869321 24 C 8.698363 6.686866 6.541521 6.558262 6.809022 25 C 7.652573 5.486695 5.287327 5.200095 5.508826 26 C 3.289512 2.527678 1.516853 2.516186 3.004278 27 C 4.022406 3.635818 2.525820 3.555064 3.568025 28 C 4.602943 4.770995 3.793498 4.696200 4.572140 29 C 4.614747 5.106150 4.334252 5.072556 5.081151 30 C 3.982061 4.384029 3.832056 4.406773 4.702418 31 C 3.266273 3.081948 2.546910 3.134034 3.707945 32 H 3.123128 4.454047 5.119059 6.635894 7.563718 33 H 1.077244 2.824390 3.702184 4.709050 5.898023 34 H 4.704332 2.636350 1.919525 2.479705 3.009578 35 H 4.634530 2.753615 2.157486 1.089612 2.153875 36 H 7.918903 5.584714 5.822011 4.936899 5.688630 37 H 8.707427 6.489346 6.815444 6.306801 7.009188 38 H 10.311635 8.253838 8.534825 8.253659 8.805334 39 H 9.001791 7.131150 6.870169 7.025388 7.144798 40 H 7.110122 4.980031 4.552571 4.566417 4.737501 41 H 4.530848 3.894654 2.722372 3.780400 3.654376 42 H 5.438132 6.153152 5.413603 6.115846 6.037408 43 H 4.437520 5.042202 4.676269 5.095359 5.453644 44 H 2.639337 1.086296 2.183238 2.663896 4.134571 45 H 3.272496 1.087351 2.157227 2.846412 4.213053 46 H 6.183504 4.174979 2.772045 2.157853 1.088361 47 H 6.752564 4.686186 3.498521 2.163478 1.088354 48 H 5.818317 4.236232 2.805392 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715940 6.598199 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714137 3.015062 2.496367 3.708436 1.398893 22 C 5.964672 4.392390 3.763910 2.446757 2.417182 23 C 6.305755 5.195479 4.257333 1.427017 2.791368 24 C 5.521170 4.938338 3.753447 2.446555 2.417678 25 C 4.140534 3.761287 2.479084 3.709155 1.398279 26 C 3.835225 6.192016 5.722830 10.258403 6.734905 27 C 4.828150 7.187976 6.530394 10.534598 7.363236 28 C 6.071599 8.466955 7.874994 11.877491 8.739433 29 C 6.522905 8.911625 8.507898 12.899061 9.517992 30 C 5.829130 8.135024 7.910538 12.682444 9.047152 31 C 4.500065 6.781971 6.560211 11.426550 7.714736 32 H 7.059079 8.501046 7.732376 10.104206 8.038252 33 H 5.474208 7.182839 7.017737 11.440524 8.010866 34 H 2.470607 4.214452 3.203806 7.088412 3.803001 35 H 2.117625 4.259869 4.326763 9.774130 5.691204 36 H 3.478433 1.076107 2.207416 6.598728 2.934284 37 H 4.825376 2.718521 2.721964 4.570572 2.155799 38 H 6.851485 5.050291 4.634634 2.667511 3.396655 39 H 6.157526 5.876036 4.619403 2.667716 3.397221 40 H 3.756287 4.032604 2.677011 4.580307 2.144386 41 H 4.848020 7.102752 6.268855 9.801708 6.920721 42 H 7.580100 9.971387 9.579908 13.921388 10.586450 43 H 6.474546 8.684551 8.601584 13.555193 9.809010 44 H 3.044655 4.662584 4.599633 9.535508 5.744059 45 H 2.631686 3.929779 3.455141 7.854393 4.314496 46 H 2.745164 4.782456 4.140536 8.473154 5.014452 47 H 2.699100 4.526520 4.395806 9.382168 5.560855 48 H 3.427872 5.713627 5.374997 10.150581 6.475082 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421629 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015566 9.053936 8.999724 7.885246 6.674630 27 C 8.706752 9.619120 9.369611 8.139323 7.047015 28 C 10.083736 11.000608 10.733169 9.484540 8.413110 29 C 10.820435 11.834061 11.694414 10.505344 9.356618 30 C 10.279610 11.387092 11.407791 10.316693 9.085833 31 C 8.923612 10.050477 10.126588 9.085126 7.826129 32 H 8.965334 9.529001 9.243442 8.345546 7.704760 33 H 8.978266 10.028610 10.214832 9.380498 8.252743 34 H 5.149419 6.027774 5.844304 4.703567 3.518121 35 H 6.802451 8.064191 8.377854 7.511512 6.139678 36 H 2.909868 4.235157 5.267307 5.289008 4.294267 37 H 1.080595 2.125993 3.378670 3.863240 3.393426 38 H 2.140088 1.080150 2.152042 3.399719 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286572 9.087277 8.705630 7.418923 6.424042 42 H 11.894998 12.899965 12.734555 11.526077 10.397063 43 H 10.990445 12.148140 12.253611 11.212477 9.951781 44 H 6.707934 7.877698 8.206720 7.445636 6.197802 45 H 5.310369 6.355927 6.568157 5.796769 4.630989 46 H 6.362810 7.338526 7.212660 6.061716 4.842010 47 H 6.749252 7.894679 8.044691 7.085032 5.784458 48 H 7.780739 8.868362 8.852775 7.736735 6.467189 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390003 2.373277 2.711019 2.385951 1.380404 32 H 5.139033 5.138069 5.713498 6.260381 6.255921 33 H 3.393445 4.306829 4.736411 4.447861 3.557555 34 H 3.181755 3.591552 4.973208 5.854978 5.614919 35 H 2.709641 3.938198 4.876654 4.949766 4.038842 36 H 7.235000 8.256655 9.528899 9.938488 9.113454 37 H 8.326209 9.154280 10.513630 11.135707 10.472681 38 H 10.034539 10.646552 12.028946 12.830337 12.335226 39 H 8.101297 8.173120 9.470029 10.584976 10.536367 40 H 5.845861 6.097964 7.446170 8.444960 8.270386 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140641 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898797 4.197545 5.176106 5.236881 4.263340 45 H 3.443766 4.433339 5.668864 6.124764 5.451778 46 H 3.360042 3.611771 4.716668 5.485279 5.324356 47 H 3.995971 4.611113 5.522658 5.913014 5.448151 48 H 2.664147 3.038906 3.795324 4.214932 3.949902 31 32 33 34 35 31 C 0.000000 32 H 5.718163 0.000000 33 H 2.931712 4.152732 0.000000 34 H 4.416221 5.387793 5.245909 0.000000 35 H 2.804194 7.004722 4.399331 3.488920 0.000000 36 H 7.763600 9.348433 8.016973 5.250817 5.199752 37 H 9.098600 9.414051 9.050797 5.696946 6.828780 38 H 10.984067 10.350231 10.832982 7.057769 8.936617 39 H 9.377551 8.349935 9.752992 4.964091 8.038099 40 H 7.067436 7.169664 7.724809 2.691302 5.585028 41 H 3.358316 5.064829 5.006069 3.154309 4.414028 42 H 3.376734 6.944024 5.221623 6.904316 5.947109 43 H 2.129375 6.934685 3.784781 6.532454 4.530395 44 H 2.971871 5.153341 2.541460 3.533680 2.451238 45 H 4.131009 4.682110 3.705329 2.395316 3.255528 46 H 4.353270 7.438465 6.391714 2.553101 3.054028 47 H 4.500956 8.579767 6.691608 3.837541 2.508617 48 H 3.199579 7.595495 5.774705 3.652756 2.478190 36 37 38 39 40 36 H 0.000000 37 H 2.263697 0.000000 38 H 4.686247 2.449370 0.000000 39 H 6.303977 4.943485 4.291451 0.000000 40 H 4.768684 4.285772 4.942301 2.466037 0.000000 41 H 8.176007 8.844881 10.138407 7.348745 5.422997 42 H 10.993690 12.213713 13.901013 11.566999 9.466481 43 H 9.610218 11.098946 13.062593 11.485909 9.182582 44 H 5.522615 6.719344 8.685105 7.983282 5.777344 45 H 4.826419 5.502912 7.206482 6.318629 4.272379 46 H 5.800072 6.802256 8.358607 6.287283 3.970761 47 H 5.429689 6.936712 8.818381 7.499621 5.132927 48 H 6.718213 8.072453 9.857068 7.990512 5.625091 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657502 6.246346 4.715464 0.000000 45 H 4.478291 7.181648 6.118511 1.767101 0.000000 46 H 3.371587 6.436951 6.187933 4.651612 4.331815 47 H 4.720293 6.816462 6.074749 4.766781 4.906349 48 H 3.315857 5.104033 4.705316 4.427656 4.776918 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389120 0.0704132 0.0657428 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6404645129 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6006126743 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= -0.000004 -0.000004 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1665. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 3554 3306. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1665. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 2241 2088. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 A.U. after 2 cycles NFock= 2 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 0.000000099 0.000005660 0.000002222 2 9 0.000002898 0.000004277 0.000001970 3 9 -0.000002760 -0.000002365 -0.000001223 4 8 -0.000001085 -0.000001301 -0.000000605 5 7 0.000004912 -0.000001465 0.000000149 6 7 0.000004363 -0.000003472 -0.000000682 7 7 0.000007518 -0.000002868 0.000000021 8 7 -0.000001445 0.000001279 0.000000284 9 7 -0.000003641 -0.000007430 -0.000003315 10 6 0.000006201 -0.000004897 -0.000001399 11 6 0.000006322 -0.000001031 0.000000324 12 6 0.000003210 0.000000655 0.000000606 13 6 0.000000282 0.000000731 0.000000374 14 6 -0.000001151 0.000003148 0.000001073 15 6 -0.000004025 0.000003378 0.000000813 16 6 -0.000000844 0.000003080 0.000001159 17 6 -0.000000346 0.000004068 0.000001546 18 6 -0.000001100 0.000001697 0.000000350 19 6 -0.000003291 -0.000005812 -0.000002733 20 6 -0.000001582 -0.000000279 -0.000000244 21 6 -0.000000899 -0.000000020 -0.000000074 22 6 -0.000001294 -0.000001894 -0.000000913 23 6 -0.000002610 -0.000004012 -0.000001840 24 6 -0.000003472 -0.000004227 -0.000001963 25 6 -0.000002843 -0.000002389 -0.000001288 26 6 0.000000192 0.000000823 0.000000350 27 6 -0.000001196 -0.000000859 -0.000000530 28 6 -0.000001283 -0.000000762 -0.000000463 29 6 -0.000000066 0.000001042 0.000000393 30 6 0.000001377 0.000002742 0.000001174 31 6 0.000001328 0.000002692 0.000001206 32 1 0.000006535 -0.000006644 -0.000001743 33 1 0.000006736 0.000000913 0.000001139 34 1 -0.000001339 -0.000001160 -0.000000641 35 1 -0.000000116 0.000004739 0.000001806 36 1 0.000000128 0.000004818 0.000001882 37 1 0.000000161 0.000001581 0.000000612 38 1 -0.000000792 -0.000001686 -0.000000749 39 1 -0.000004448 -0.000005836 -0.000002790 40 1 -0.000003527 -0.000002532 -0.000001392 41 1 -0.000002287 -0.000002231 -0.000001135 42 1 -0.000000171 0.000001063 0.000000387 43 1 0.000002414 0.000004142 0.000001898 44 1 0.000004029 0.000002325 0.000001392 45 1 0.000003106 0.000000058 0.000000403 46 1 -0.000005021 0.000001755 0.000000062 47 1 -0.000004969 0.000005020 0.000001316 48 1 -0.000004206 0.000003486 0.000000810 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007518 RMS 0.000002783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000219 RMS 0.000000054 Search for a local minimum. Step number 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= 4.09D-12 DEPred=-2.32D-12 R=-1.76D+00 Trust test=-1.76D+00 RLast= 2.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-7.16004403D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18302826D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005165 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 0.00000 0.00000 -0.00000 -0.00000 3.27146 R2 3.23498 -0.00000 0.00000 0.00000 0.00000 3.23498 R3 2.56207 -0.00000 0.00000 0.00000 0.00000 2.56207 R4 2.53989 -0.00000 0.00000 -0.00000 -0.00000 2.53989 R5 2.65512 -0.00000 0.00000 -0.00000 -0.00000 2.65512 R6 1.83791 -0.00000 0.00000 0.00000 0.00000 1.83792 R7 2.54863 -0.00000 0.00000 -0.00000 -0.00000 2.54863 R8 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R9 2.72579 -0.00000 0.00000 -0.00000 -0.00000 2.72579 R10 2.49241 -0.00000 0.00000 -0.00000 -0.00000 2.49241 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49187 0.00000 0.00000 -0.00000 -0.00000 2.49187 R13 2.45953 -0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19096 -0.00000 0.00000 -0.00000 -0.00000 2.19096 R16 2.03606 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R35 2.60987 0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64087 -0.00000 0.00000 0.00000 0.00000 2.64087 R40 2.61221 -0.00000 0.00000 -0.00000 -0.00000 2.61221 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62874 0.00000 0.00000 0.00000 0.00000 2.62874 R44 2.62672 0.00000 0.00000 0.00000 0.00000 2.62672 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 -0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85433 -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 0.000314 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-3.241735D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902552 8.103181 6.706903 2 9 0 -1.698146 11.030758 3.033304 3 9 0 2.321076 9.169931 -0.074322 4 8 0 1.177349 8.315354 4.492196 5 7 0 1.079650 11.286629 4.980823 6 7 0 2.365370 11.070337 5.325890 7 7 0 2.158732 13.024937 4.211958 8 7 0 -0.480472 7.326279 6.511765 9 7 0 3.576946 4.014921 12.028655 10 6 0 2.968317 12.140050 4.844494 11 6 0 0.977406 12.448245 4.315445 12 6 0 0.046897 10.313785 5.240812 13 6 0 0.063491 9.133610 4.239443 14 6 0 -1.258086 8.319196 4.395835 15 6 0 -1.262384 7.089507 3.487066 16 6 0 -1.427845 7.895333 5.824281 17 6 0 -2.170500 7.374894 8.072271 18 6 0 -0.877179 7.027862 7.795472 19 6 0 2.820672 4.525100 11.313117 20 6 0 0.069116 6.385339 8.712502 21 6 0 -0.209262 6.270966 10.078637 22 6 0 0.686452 5.660039 10.934123 23 6 0 1.889783 5.153187 10.432589 24 6 0 2.181253 5.264641 9.070384 25 6 0 1.275616 5.875310 8.223204 26 6 0 0.192692 9.629689 2.811838 27 6 0 1.221305 9.171739 1.994943 28 6 0 1.317625 9.628091 0.693564 29 6 0 0.423896 10.533469 0.153339 30 6 0 -0.604496 11.000348 0.960153 31 6 0 -0.698085 10.542378 2.259007 32 1 0 4.028981 12.289431 4.960886 33 1 0 0.037722 12.824082 3.946402 34 1 0 0.992102 7.854250 5.328249 35 1 0 -2.085124 8.974976 4.125254 36 1 0 -2.727330 7.232264 8.981999 37 1 0 -1.127377 6.672945 10.482573 38 1 0 0.464657 5.578292 11.988091 39 1 0 3.110484 4.871941 8.683970 40 1 0 1.494740 5.956376 7.169137 41 1 0 1.937726 8.464941 2.381640 42 1 0 0.534363 10.864929 -0.868190 43 1 0 -1.329099 11.713519 0.596332 44 1 0 -0.907577 10.831499 5.209354 45 1 0 0.199076 9.920996 6.243255 46 1 0 -0.411913 6.452169 3.721647 47 1 0 -2.177872 6.517971 3.627579 48 1 0 -1.197556 7.387327 2.442091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849395 0.000000 3 F 8.626080 5.410560 0.000000 4 O 4.647099 4.215478 4.784507 0.000000 5 N 5.382529 3.402124 5.619256 3.012768 0.000000 6 N 6.201791 4.665799 5.725015 3.113900 1.348676 7 N 7.487658 4.499053 5.767116 4.818903 2.185701 8 N 2.551103 5.225475 7.390823 2.793796 4.523509 9 N 9.328387 12.568409 13.214893 9.002777 10.430060 10 C 7.364237 5.127067 5.782325 4.237922 2.077012 11 C 6.297041 3.288121 5.641175 4.141499 1.342585 12 C 3.966792 2.903846 5.893297 2.414968 1.442428 13 C 3.993438 2.856100 4.868940 1.405029 2.493534 14 C 2.844637 3.066385 5.789340 2.437344 3.822680 15 C 3.753003 3.991147 5.463775 2.909516 5.033117 16 C 1.731179 4.206365 7.104402 2.955994 4.301144 17 C 1.711879 6.243368 9.474354 4.990941 5.951655 18 C 2.538391 6.274982 8.760762 4.097603 5.467039 19 C 8.171608 11.458561 12.308445 7.974428 9.425889 20 C 3.975452 7.546948 9.488601 4.771175 6.242535 21 C 4.688221 8.631866 10.857679 6.108235 7.266765 22 C 6.059644 9.846516 11.669499 6.984991 8.200909 23 C 6.749050 10.107843 11.256794 6.767210 8.246040 24 C 6.283981 9.205660 9.944671 5.592359 7.362226 25 C 4.971887 7.896643 8.988685 4.459136 6.311403 26 C 5.204065 2.363749 3.615427 2.349602 2.869955 27 C 6.352210 3.613494 2.343365 2.640379 3.661735 28 C 7.503032 4.066538 1.344051 4.021513 4.603039 29 C 7.740850 3.611724 2.347415 4.930863 4.929692 30 C 6.833722 2.344130 3.602712 4.781160 4.368534 31 C 5.531105 1.355791 4.055043 3.669335 3.335046 32 H 8.283683 6.172505 6.164539 4.913732 3.115215 33 H 6.209064 2.657630 5.893450 4.682443 2.125889 34 H 4.138959 4.753358 5.717076 0.972583 3.451028 35 H 2.844842 2.359735 6.090078 3.348653 4.011426 36 H 2.442388 7.132654 10.547886 6.047968 6.851305 37 H 4.410500 8.649158 11.383093 6.625246 7.511745 38 H 6.753082 10.704920 12.721949 8.011734 9.058981 39 H 7.106778 9.642819 9.787929 5.758912 7.680221 40 H 4.915141 7.283474 7.967275 3.582112 5.776904 41 H 6.501312 4.497515 2.583741 2.248332 3.931153 42 H 8.764797 4.498138 2.587583 5.970553 5.889492 43 H 7.269757 2.557575 4.499266 5.745221 5.020763 44 H 3.696795 2.323768 6.411103 3.345477 2.051449 45 H 3.624847 3.890348 6.706621 2.569302 2.057693 46 H 4.223846 4.805381 5.409699 2.567286 5.213663 47 H 3.538402 4.576959 6.401367 3.903288 5.931511 48 H 4.648449 3.724877 4.678759 3.271748 5.180287 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850061 6.687991 0.000000 9 N 9.806828 12.012181 7.606826 0.000000 10 C 1.318929 1.355934 6.151938 10.862795 0.000000 11 C 2.201379 1.318640 5.760536 11.720588 2.082932 12 C 2.440272 3.587302 3.289169 9.910184 3.467998 13 C 3.198426 4.419640 2.953945 9.960782 4.224073 14 C 4.643621 5.818287 2.463276 10.008209 5.715130 15 C 5.691124 6.889038 3.133090 10.287417 6.726771 16 C 4.971672 6.463432 1.301527 8.865652 6.189010 17 C 6.463206 8.097361 2.300813 7.744388 7.715744 18 C 5.740606 7.617298 1.376347 6.843748 7.044897 19 C 8.882248 11.095579 6.465071 1.159408 9.992615 20 C 6.220220 8.288888 2.455739 5.377790 7.515554 21 C 7.228506 9.254267 3.729586 4.819511 8.481710 22 C 7.971347 10.079526 4.867784 3.501338 9.180470 23 C 7.830532 10.036585 5.070828 2.586425 9.011454 24 C 6.910951 9.155710 4.228671 3.501589 8.108568 25 C 6.047338 8.245433 2.849241 4.820646 7.316275 26 C 3.621665 4.165737 4.410024 11.310549 4.258838 27 C 4.001096 4.543244 5.167538 11.524634 4.470220 28 C 4.963495 4.962370 6.510220 12.848988 5.124934 29 C 5.550930 5.068476 7.178686 13.908858 5.573340 30 C 5.280592 4.723200 6.658420 13.740174 5.399261 31 C 4.366837 4.258934 5.336347 12.503184 4.762332 32 H 2.094521 2.144691 6.882824 10.891520 1.077437 33 H 3.224369 2.146985 6.088962 12.467969 3.140519 34 H 3.497012 5.416931 1.961616 8.143544 4.744210 35 H 5.063494 5.866858 3.314898 10.914437 6.006020 36 H 7.350750 8.954437 3.340548 7.705667 8.581707 37 H 7.624154 9.511411 4.075862 5.620153 8.857307 38 H 8.840826 10.899113 5.825708 3.483119 10.017782 39 H 7.088865 9.347517 4.861811 3.484105 8.221143 40 H 5.505285 7.690927 2.492034 5.632029 6.768547 41 H 3.954691 4.918585 4.919570 10.749634 4.542488 42 H 6.462306 5.754312 8.247162 14.916720 6.339150 43 H 6.035851 5.192064 7.413528 14.629959 6.057772 44 H 3.283719 3.899772 3.763677 10.633887 4.107066 45 H 2.618277 4.195339 2.695634 8.930990 3.814372 46 H 5.622666 7.074596 2.924641 9.531923 6.711091 47 H 6.652019 7.841444 3.442827 10.486242 7.718285 48 H 5.880076 6.795568 4.132818 11.228143 6.761244 11 12 13 14 15 11 C 0.000000 12 C 2.505608 0.000000 13 C 3.439161 1.547846 0.000000 14 C 4.696056 2.528904 1.560223 0.000000 15 C 5.866767 3.896898 2.549975 1.529057 0.000000 16 C 5.365709 2.892094 2.503822 1.499645 2.477763 17 C 7.054215 4.644468 4.772249 3.903893 4.682972 18 C 6.703031 4.263506 4.238440 3.656523 4.326031 19 C 10.730390 8.836039 8.881288 8.881454 9.192095 20 C 7.544397 5.242691 5.249884 4.912726 5.438191 21 C 8.531198 6.309877 6.508864 6.131029 6.725168 22 C 9.485320 7.381068 7.567861 7.321308 7.829432 23 C 9.563982 7.548678 7.585128 7.508334 7.869294 24 C 8.698440 6.686924 6.541546 6.558259 6.808980 25 C 7.652646 5.486754 5.287354 5.200094 5.508786 26 C 3.289510 2.527679 1.516853 2.516187 3.004281 27 C 4.022402 3.635818 2.525820 3.555066 3.568029 28 C 4.602939 4.770995 3.793498 4.696202 4.572146 29 C 4.614745 5.106151 4.334252 5.072558 5.081157 30 C 3.982061 4.384030 3.832056 4.406775 4.702423 31 C 3.266273 3.081950 2.546910 3.134035 3.707949 32 H 3.123128 4.454046 5.119063 6.635897 7.563723 33 H 1.077244 2.824390 3.702178 4.709046 5.898019 34 H 4.704337 2.636355 1.919526 2.479701 3.009567 35 H 4.634530 2.753615 2.157487 1.089612 2.153875 36 H 7.918854 5.584674 5.821995 4.936901 5.688649 37 H 8.707335 6.489275 6.815403 6.306791 7.009200 38 H 10.311579 8.253798 8.534797 8.253651 8.805332 39 H 9.001911 7.131238 6.870211 7.025387 7.144745 40 H 7.110244 4.980130 4.552625 4.566418 4.737443 41 H 4.530842 3.894653 2.722372 3.780402 3.654380 42 H 5.438130 6.153153 5.413603 6.115848 6.037414 43 H 4.437521 5.042204 4.676269 5.095361 5.453649 44 H 2.639338 1.086296 2.183238 2.663895 4.134570 45 H 3.272497 1.087352 2.157226 2.846410 4.213049 46 H 6.183506 4.174979 2.772048 2.157853 1.088361 47 H 6.752563 4.686184 3.498522 2.163477 1.088354 48 H 5.818317 4.236232 2.805390 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424016 0.000000 18 C 2.222910 1.367381 0.000000 19 C 7.715937 6.598198 5.684343 0.000000 20 C 3.586473 2.530809 1.466033 4.218383 0.000000 21 C 4.714134 3.015065 2.496367 3.708435 1.398893 22 C 5.964669 4.392392 3.763910 2.446757 2.417182 23 C 6.305753 5.195478 4.257332 1.427017 2.791367 24 C 5.521169 4.938335 3.753446 2.446555 2.417678 25 C 4.140534 3.761283 2.479083 3.709155 1.398279 26 C 3.835224 6.192005 5.722826 10.258404 6.734902 27 C 4.828150 7.187969 6.530388 10.534590 7.363230 28 C 6.071599 8.466950 7.874989 11.877482 8.739427 29 C 6.522905 8.911620 8.507894 12.899057 9.517989 30 C 5.829130 8.135017 7.910535 12.682447 9.047152 31 C 4.500064 6.781961 6.560208 11.426557 7.714737 32 H 7.059072 8.500997 7.732360 10.104241 8.038249 33 H 5.474202 7.182805 7.017731 11.440560 8.010874 34 H 2.470602 4.214438 3.203797 7.088410 3.802995 35 H 2.117626 4.259870 4.326764 9.774130 5.691205 36 H 3.478434 1.076107 2.207416 6.598725 2.934283 37 H 4.825371 2.718529 2.721963 4.570573 2.155798 38 H 6.851481 5.050295 4.634634 2.667511 3.396655 39 H 6.157527 5.876031 4.619402 2.667715 3.397220 40 H 3.756287 4.032596 2.677009 4.580308 2.144385 41 H 4.848020 7.102746 6.268848 9.801695 6.920712 42 H 7.580101 9.971383 9.579904 13.921382 10.586446 43 H 6.474546 8.684542 8.601582 13.555200 9.809012 44 H 3.044648 4.662551 4.599628 9.535535 5.744067 45 H 2.631677 3.929736 3.455130 7.854423 4.314503 46 H 2.745161 4.782466 4.140525 8.473112 5.014428 47 H 2.699105 4.526550 4.395807 9.382136 5.560844 48 H 3.427873 5.713641 5.374992 10.150547 6.475066 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782773 2.421630 1.397490 0.000000 25 C 2.409157 2.782541 2.404172 1.382320 0.000000 26 C 8.015545 9.053919 8.999724 7.885266 6.674651 27 C 8.706728 9.619098 9.369604 8.139335 7.047030 28 C 10.083713 11.000585 10.733161 9.484549 8.413122 29 C 10.820414 11.834043 11.694410 10.505358 9.356634 30 C 10.279592 11.387077 11.407793 10.316713 9.085854 31 C 8.923593 10.050464 10.126593 9.085150 7.826153 32 H 8.965266 9.528951 9.243467 8.345643 7.704848 33 H 8.978232 10.028590 10.214861 9.380569 8.252809 34 H 5.149393 6.027753 5.844301 4.703587 3.518146 35 H 6.802448 8.064189 8.377854 7.511516 6.139682 36 H 2.909875 4.235161 5.267305 5.289001 4.294259 37 H 1.080596 2.125994 3.378671 3.863241 3.393426 38 H 2.140089 1.080150 2.152042 3.399720 3.862674 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383976 2.136478 1.079651 41 H 8.286546 9.087251 8.705619 7.418930 6.424053 42 H 11.894978 12.899946 12.734550 11.526089 10.397077 43 H 10.990429 12.148127 12.253616 11.212500 9.951804 44 H 6.707907 7.877684 8.206743 7.445692 6.197857 45 H 5.310331 6.355906 6.568182 5.796838 4.631059 46 H 6.362800 7.338508 7.212621 6.061660 4.841956 47 H 6.749265 7.894681 8.044664 7.084979 5.784407 48 H 7.780734 8.868349 8.852745 7.736692 6.467151 26 27 28 29 30 26 C 0.000000 27 C 1.391072 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390003 2.373277 2.711019 2.385951 1.380404 32 H 5.139042 5.138080 5.713512 6.260395 6.255934 33 H 3.393435 4.306818 4.736399 4.447850 3.557546 34 H 3.181755 3.591551 4.973207 5.854978 5.614919 35 H 2.709642 3.938199 4.876655 4.949767 4.038843 36 H 7.234988 8.256647 9.528893 9.938481 9.113445 37 H 8.326170 9.154242 10.513593 11.135671 10.472645 38 H 10.034511 10.646520 12.028914 12.830308 12.335201 39 H 8.101333 8.173147 9.470052 10.585004 10.536402 40 H 5.845906 6.098000 7.446201 8.444993 8.270424 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898797 4.197545 5.176107 5.236882 4.263341 45 H 3.443767 4.433339 5.668865 6.124765 5.451779 46 H 3.360050 3.611782 4.716680 5.485290 5.324365 47 H 3.995973 4.611116 5.522663 5.913017 5.448153 48 H 2.664148 3.038907 3.795327 4.214938 3.949908 31 32 33 34 35 31 C 0.000000 32 H 5.718172 0.000000 33 H 2.931704 4.152732 0.000000 34 H 4.416221 5.387803 5.245911 0.000000 35 H 2.804194 7.004726 4.399328 3.488917 0.000000 36 H 7.763588 9.348370 8.016930 5.250802 5.199754 37 H 9.098563 9.413925 9.050717 5.696906 6.828773 38 H 10.984043 10.350140 10.832936 7.057739 8.936613 39 H 9.377590 8.350098 9.753100 4.964128 8.038104 40 H 7.067480 7.169821 7.724915 2.691364 5.585033 41 H 3.358316 5.064838 5.006058 3.154307 4.414029 42 H 3.376734 6.944039 5.221612 6.904315 5.947110 43 H 2.129375 6.934697 3.784774 6.532455 4.530395 44 H 2.971872 5.153340 2.541462 3.533685 2.451238 45 H 4.131010 4.682107 3.705331 2.395322 3.255527 46 H 4.353277 7.438473 6.391711 2.553088 3.054028 47 H 4.500957 8.579772 6.691603 3.837532 2.508616 48 H 3.199584 7.595501 5.774701 3.652742 2.478193 36 37 38 39 40 36 H 0.000000 37 H 2.263716 0.000000 38 H 4.686256 2.449371 0.000000 39 H 6.303968 4.943486 4.291451 0.000000 40 H 4.768672 4.285771 4.942301 2.466038 0.000000 41 H 8.176000 8.844842 10.138372 7.348767 5.423031 42 H 10.993685 12.213679 13.900984 11.567024 9.466512 43 H 9.610208 11.098912 13.062570 11.485946 9.182621 44 H 5.522575 6.719280 8.685072 7.983364 5.777430 45 H 4.826370 5.502830 7.206438 6.318729 4.272496 46 H 5.800087 6.802262 8.358597 6.287213 3.970683 47 H 5.429726 6.936750 8.818397 7.499547 5.132845 48 H 6.718232 8.072461 9.857062 7.990458 5.625037 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517424 0.000000 44 H 4.657501 6.246347 4.715465 0.000000 45 H 4.478290 7.181649 6.118513 1.767102 0.000000 46 H 3.371598 6.436963 6.187942 4.651611 4.331811 47 H 4.720297 6.816466 6.074751 4.766779 4.906346 48 H 3.315855 5.104040 4.705323 4.427657 4.776914 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389122 0.0704130 0.0657430 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6407113589 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6008595157 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= 0.000010 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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1665. Iteration 1 A*A^-1 deviation from orthogonality is 4.01D-15 for 1301 829. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1665. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 1362 9. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000115 0.000005649 0.000002123 2 9 0.000002893 0.000004208 0.000002036 3 9 -0.000002639 -0.000002442 -0.000001311 4 8 -0.000000998 -0.000001357 -0.000000748 5 7 0.000004504 -0.000000831 0.000000095 6 7 0.000004827 -0.000004110 -0.000001195 7 7 0.000007120 -0.000003314 -0.000000621 8 7 -0.000001504 0.000001185 0.000000375 9 7 -0.000003536 -0.000007470 -0.000003226 10 6 0.000006242 -0.000004328 -0.000000515 11 6 0.000006384 -0.000000869 0.000000464 12 6 0.000003020 0.000000533 0.000000633 13 6 0.000000135 0.000000783 0.000000207 14 6 -0.000001078 0.000003222 0.000001046 15 6 -0.000004029 0.000003335 0.000000758 16 6 -0.000000948 0.000003306 0.000000969 17 6 -0.000000077 0.000003878 0.000001424 18 6 -0.000001051 0.000001711 0.000000852 19 6 -0.000003234 -0.000005878 -0.000002673 20 6 -0.000001706 -0.000000192 -0.000000410 21 6 -0.000000807 -0.000000072 -0.000000211 22 6 -0.000001480 -0.000001883 -0.000000862 23 6 -0.000002704 -0.000003953 -0.000001855 24 6 -0.000003335 -0.000004190 -0.000002065 25 6 -0.000003073 -0.000002266 -0.000001220 26 6 0.000000078 0.000000952 0.000000335 27 6 -0.000001405 -0.000000779 -0.000000365 28 6 -0.000001426 -0.000000645 -0.000000418 29 6 -0.000000073 0.000001011 0.000000413 30 6 0.000001360 0.000002709 0.000001324 31 6 0.000001657 0.000002495 0.000001189 32 1 0.000006592 -0.000006691 -0.000001765 33 1 0.000007003 0.000000842 0.000001264 34 1 -0.000001272 -0.000001242 -0.000000518 35 1 -0.000000109 0.000004728 0.000001825 36 1 0.000000098 0.000004827 0.000001835 37 1 0.000000139 0.000001490 0.000000616 38 1 -0.000000792 -0.000001734 -0.000000793 39 1 -0.000004400 -0.000005799 -0.000002781 40 1 -0.000003461 -0.000002494 -0.000001427 41 1 -0.000002255 -0.000002282 -0.000001155 42 1 -0.000000177 0.000001063 0.000000387 43 1 0.000002425 0.000004154 0.000001878 44 1 0.000004096 0.000002353 0.000001399 45 1 0.000003102 0.000000094 0.000000434 46 1 -0.000005024 0.000001769 0.000000056 47 1 -0.000004970 0.000005021 0.000001326 48 1 -0.000004228 0.000003504 0.000000871 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007470 RMS 0.000002783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000315 RMS 0.000000077 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= 5.50D-11 DEPred=-3.24D-11 R=-1.70D+00 Trust test=-1.70D+00 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-1.15106621D-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: 0.45977 0.54023 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002744 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 -0.00000 0.00000 -0.00000 0.00000 3.27146 R2 3.23498 0.00000 -0.00000 0.00000 -0.00000 3.23498 R3 2.56207 -0.00000 -0.00000 -0.00000 -0.00000 2.56207 R4 2.53989 0.00000 0.00000 0.00000 0.00000 2.53989 R5 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R6 1.83792 0.00000 -0.00000 0.00000 -0.00000 1.83792 R7 2.54863 0.00000 0.00000 0.00000 0.00000 2.54863 R8 2.53712 -0.00000 -0.00000 -0.00000 -0.00000 2.53712 R9 2.72579 0.00000 0.00000 0.00000 0.00000 2.72579 R10 2.49241 0.00000 0.00000 0.00000 0.00000 2.49241 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49187 -0.00000 0.00000 -0.00000 -0.00000 2.49187 R13 2.45953 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0.00000 0.00000 0.00000 0.00095 D98 -3.13370 -0.00000 -0.00000 0.00000 0.00000 -3.13370 D99 3.14001 0.00000 0.00000 -0.00000 0.00000 3.14001 D100 0.00536 -0.00000 0.00000 -0.00000 0.00000 0.00536 D101 3.13376 -0.00000 -0.00000 0.00000 -0.00000 3.13376 D102 -0.00917 -0.00000 -0.00000 0.00000 0.00000 -0.00917 D103 -0.00150 -0.00000 0.00000 -0.00000 0.00000 -0.00150 D104 3.13875 0.00000 0.00000 0.00000 0.00000 3.13875 D105 0.02865 -0.00000 -0.00000 -0.00000 -0.00000 0.02865 D106 -3.13394 0.00000 0.00000 -0.00000 0.00000 -3.13394 D107 -3.11940 -0.00000 -0.00000 -0.00000 -0.00000 -3.11940 D108 0.00120 -0.00000 -0.00000 0.00000 0.00000 0.00120 D109 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D110 -0.00129 0.00000 -0.00000 -0.00000 -0.00000 -0.00129 D111 0.00109 -0.00000 -0.00000 -0.00000 -0.00000 0.00109 D112 -3.14153 -0.00000 -0.00000 -0.00000 -0.00000 -3.14153 D113 -3.13827 -0.00000 -0.00000 0.00000 -0.00000 -3.13827 D114 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D115 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D117 -0.00453 -0.00000 -0.00000 -0.00000 -0.00000 -0.00453 D118 3.13423 0.00000 0.00000 -0.00000 0.00000 3.13423 D119 3.14144 -0.00000 -0.00000 -0.00000 -0.00000 3.14144 D120 -0.00298 0.00000 -0.00000 0.00000 0.00000 -0.00298 D121 3.12265 0.00000 0.00000 0.00000 0.00000 3.12265 D122 0.00187 0.00000 0.00000 -0.00000 0.00000 0.00187 D123 -0.01617 0.00000 0.00000 0.00000 0.00000 -0.01617 D124 -3.13695 -0.00000 -0.00000 -0.00000 -0.00000 -3.13695 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.232676D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902562 8.103158 6.706896 2 9 0 -1.698138 11.030768 3.033314 3 9 0 2.321058 9.169922 -0.074332 4 8 0 1.177345 8.315344 4.492189 5 7 0 1.079666 11.286620 4.980819 6 7 0 2.365388 11.070317 5.325873 7 7 0 2.158753 13.024924 4.211952 8 7 0 -0.480472 7.326286 6.511768 9 7 0 3.576954 4.014951 12.028668 10 6 0 2.968338 12.140030 4.844480 11 6 0 0.977425 12.448240 4.315448 12 6 0 0.046909 10.313781 5.240813 13 6 0 0.063491 9.133608 4.239442 14 6 0 -1.258090 8.319201 4.395838 15 6 0 -1.262400 7.089515 3.487064 16 6 0 -1.427847 7.895334 5.824282 17 6 0 -2.170511 7.374871 8.072263 18 6 0 -0.877183 7.027857 7.795471 19 6 0 2.820677 4.525123 11.313128 20 6 0 0.069113 6.385340 8.712503 21 6 0 -0.209285 6.270929 10.078631 22 6 0 0.686431 5.660009 10.934120 23 6 0 1.889786 5.153202 10.432597 24 6 0 2.181276 5.264694 9.070399 25 6 0 1.275636 5.875355 8.223217 26 6 0 0.192690 9.629688 2.811838 27 6 0 1.221296 9.171733 1.994938 28 6 0 1.317614 9.628088 0.693559 29 6 0 0.423888 10.533472 0.153340 30 6 0 -0.604498 11.000356 0.960159 31 6 0 -0.698084 10.542385 2.259013 32 1 0 4.029004 12.289402 4.960863 33 1 0 0.037740 12.824085 3.946414 34 1 0 0.992101 7.854244 5.328245 35 1 0 -2.085125 8.974987 4.125261 36 1 0 -2.727345 7.232230 8.981987 37 1 0 -1.127419 6.672871 10.482561 38 1 0 0.464620 5.578233 11.988083 39 1 0 3.110525 4.872029 8.683993 40 1 0 1.494777 5.956449 7.169155 41 1 0 1.937714 8.464930 2.381630 42 1 0 0.534353 10.864934 -0.868189 43 1 0 -1.329098 11.713532 0.596343 44 1 0 -0.907563 10.831501 5.209360 45 1 0 0.199090 9.920991 6.243255 46 1 0 -0.411930 6.452173 3.721637 47 1 0 -2.177889 6.517983 3.627581 48 1 0 -1.197577 7.387339 2.442090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849405 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647106 4.215477 4.784506 0.000000 5 N 5.382556 3.402122 5.619254 3.012769 0.000000 6 N 6.201818 4.665794 5.725005 3.113897 1.348676 7 N 7.487685 4.499050 5.767115 4.818904 2.185701 8 N 2.551103 5.225470 7.390825 2.793796 4.523503 9 N 9.328388 12.568400 13.214901 9.002778 10.430042 10 C 7.364264 5.127064 5.782320 4.237922 2.077012 11 C 6.297067 3.288120 5.641178 4.141502 1.342585 12 C 3.966816 2.903844 5.893296 2.414969 1.442428 13 C 3.993447 2.856099 4.868940 1.405029 2.493534 14 C 2.844636 3.066383 5.789339 2.437343 3.822680 15 C 3.752989 3.991144 5.463772 2.909517 5.033117 16 C 1.731180 4.206365 7.104401 2.955995 4.301148 17 C 1.711879 6.243375 9.474356 4.990948 5.951677 18 C 2.538391 6.274982 8.760765 4.097607 5.467045 19 C 8.171608 11.458552 12.308453 7.974429 9.425873 20 C 3.975452 7.546944 9.488605 4.771179 6.242534 21 C 4.688220 8.631874 10.857692 6.108250 7.266790 22 C 6.059644 9.846520 11.669512 6.985004 8.200925 23 C 6.749051 10.107836 11.256802 6.767212 8.246028 24 C 6.283983 9.205643 9.944670 5.592348 7.362187 25 C 4.971889 7.896626 8.988682 4.459123 6.311365 26 C 5.204071 2.363748 3.615427 2.349602 2.869953 27 C 6.352213 3.613493 2.343365 2.640378 3.661733 28 C 7.503034 4.066538 1.344051 4.021512 4.603037 29 C 7.740852 3.611725 2.347415 4.930862 4.929689 30 C 6.833727 2.344130 3.602713 4.781159 4.368531 31 C 5.531113 1.355791 4.055043 3.669335 3.335043 32 H 8.283712 6.172500 6.164529 4.913731 3.115215 33 H 6.209089 2.657632 5.893459 4.682448 2.125890 34 H 4.138966 4.753356 5.717077 0.972583 3.451025 35 H 2.844842 2.359734 6.090077 3.348653 4.011425 36 H 2.442388 7.132661 10.547888 6.047977 6.851332 37 H 4.410499 8.649177 11.383112 6.625270 7.511795 38 H 6.753081 10.704930 12.721967 8.011752 9.059012 39 H 7.106780 9.642794 9.787921 5.758890 7.680159 40 H 4.915144 7.283447 7.967261 3.582080 5.776837 41 H 6.501314 4.497515 2.583741 2.248332 3.931153 42 H 8.764799 4.498138 2.587584 5.970553 5.889489 43 H 7.269762 2.557575 4.499266 5.745220 5.020760 44 H 3.696821 2.323767 6.411103 3.345478 2.051449 45 H 3.624876 3.890347 6.706621 2.569303 2.057693 46 H 4.223834 4.805378 5.409692 2.567285 5.213662 47 H 3.538377 4.576958 6.401365 3.903287 5.931511 48 H 4.648434 3.724873 4.678758 3.271751 5.180287 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850055 6.687985 0.000000 9 N 9.806811 12.012159 7.606827 0.000000 10 C 1.318929 1.355934 6.151932 10.862775 0.000000 11 C 2.201379 1.318640 5.760529 11.720566 2.082932 12 C 2.440272 3.587302 3.289162 9.910169 3.467998 13 C 3.198423 4.419641 2.953942 9.960778 4.224072 14 C 4.643619 5.818287 2.463277 10.008213 5.715130 15 C 5.691120 6.889037 3.133099 10.287434 6.726769 16 C 4.971676 6.463436 1.301527 8.865653 6.189014 17 C 6.463232 8.097384 2.300812 7.744388 7.715769 18 C 5.740616 7.617305 1.376347 6.843749 7.044906 19 C 8.882234 11.095560 6.465072 1.159408 9.992598 20 C 6.220222 8.288886 2.455740 5.377791 7.515555 21 C 7.228539 9.254295 3.729589 4.819511 8.481744 22 C 7.971372 10.079546 4.867786 3.501338 9.180495 23 C 7.830522 10.036571 5.070829 2.586425 9.011442 24 C 6.910907 9.155664 4.228671 3.501589 8.108521 25 C 6.047296 8.245391 2.849240 4.820646 7.316232 26 C 3.621658 4.165735 4.410022 11.310547 4.258835 27 C 4.001087 4.543243 5.167538 11.524638 4.470216 28 C 4.963486 4.962368 6.510220 12.848993 5.124928 29 C 5.550921 5.068473 7.178685 13.908859 5.573333 30 C 5.280584 4.723197 6.658418 13.740171 5.399255 31 C 4.366830 4.258931 5.336345 12.503179 4.762327 32 H 2.094521 2.144691 6.882820 10.891500 1.077437 33 H 3.224369 2.146985 6.088956 12.467947 3.140519 34 H 3.497006 5.416928 1.961617 8.143544 4.744207 35 H 5.063491 5.866857 3.314897 10.914437 6.006019 36 H 7.350783 8.954467 3.340548 7.705669 8.581740 37 H 7.624215 9.511469 4.075866 5.620152 8.857370 38 H 8.840868 10.899151 5.825711 3.483119 10.017826 39 H 7.088792 9.347444 4.861810 3.484106 8.221065 40 H 5.505207 7.690855 2.492031 5.632028 6.768469 41 H 3.954683 4.918585 4.919571 10.749640 4.542485 42 H 6.462297 5.754309 8.247161 14.916722 6.339143 43 H 6.035844 5.192059 7.413525 14.629954 6.057766 44 H 3.283719 3.899772 3.763669 10.633870 4.107066 45 H 2.618279 4.195339 2.695626 8.930973 3.814373 46 H 5.622662 7.074594 2.924655 9.531947 6.711088 47 H 6.652016 7.841444 3.442835 10.486260 7.718284 48 H 5.880073 6.795567 4.132826 11.228162 6.761242 11 12 13 14 15 11 C 0.000000 12 C 2.505608 0.000000 13 C 3.439163 1.547847 0.000000 14 C 4.696057 2.528904 1.560222 0.000000 15 C 5.866768 3.896899 2.549975 1.529057 0.000000 16 C 5.365712 2.892098 2.503823 1.499645 2.477763 17 C 7.054235 4.644487 4.772257 3.903893 4.682964 18 C 6.703036 4.263511 4.238443 3.656524 4.326034 19 C 10.730372 8.836026 8.881286 8.881457 9.192111 20 C 7.544394 5.242688 5.249884 4.912727 5.438199 21 C 8.531221 6.309895 6.508876 6.131032 6.725169 22 C 9.485335 7.381079 7.567870 7.321312 7.829437 23 C 9.563968 7.548668 7.585126 7.508337 7.869308 24 C 8.698400 6.686893 6.541533 6.558260 6.809002 25 C 7.652607 5.486723 5.287340 5.200094 5.508807 26 C 3.289512 2.527678 1.516853 2.516186 3.004280 27 C 4.022404 3.635817 2.525820 3.555065 3.568027 28 C 4.602941 4.770995 3.793498 4.696201 4.572143 29 C 4.614746 5.106150 4.334252 5.072557 5.081154 30 C 3.982061 4.384029 3.832056 4.406774 4.702420 31 C 3.266273 3.081949 2.546910 3.134034 3.707947 32 H 3.123128 4.454047 5.119061 6.635896 7.563720 33 H 1.077244 2.824390 3.702182 4.709049 5.898022 34 H 4.704335 2.636353 1.919525 2.479703 3.009574 35 H 4.634530 2.753615 2.157487 1.089612 2.153875 36 H 7.918880 5.584695 5.822004 4.936900 5.688639 37 H 8.707384 6.489313 6.815425 6.306796 7.009193 38 H 10.311609 8.253820 8.534812 8.253655 8.805333 39 H 9.001848 7.131192 6.870189 7.025387 7.144773 40 H 7.110179 4.980077 4.552596 4.566417 4.737474 41 H 4.530846 3.894654 2.722372 3.780402 3.654378 42 H 5.438131 6.153152 5.413603 6.115847 6.037411 43 H 4.437520 5.042202 4.676269 5.095359 5.453646 44 H 2.639337 1.086296 2.183238 2.663896 4.134571 45 H 3.272496 1.087351 2.157227 2.846411 4.213051 46 H 6.183505 4.174979 2.772046 2.157853 1.088361 47 H 6.752564 4.686185 3.498521 2.163478 1.088354 48 H 5.818318 4.236232 2.805391 2.165446 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715939 6.598199 5.684343 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714135 3.015063 2.496367 3.708435 1.398893 22 C 5.964671 4.392391 3.763910 2.446757 2.417182 23 C 6.305754 5.195478 4.257332 1.427017 2.791367 24 C 5.521169 4.938337 3.753446 2.446555 2.417678 25 C 4.140534 3.761285 2.479084 3.709155 1.398279 26 C 3.835224 6.192011 5.722828 10.258404 6.734903 27 C 4.828150 7.187973 6.530391 10.534594 7.363233 28 C 6.071599 8.466952 7.874992 11.877487 8.739430 29 C 6.522905 8.911623 8.507896 12.899059 9.517991 30 C 5.829130 8.135020 7.910537 12.682445 9.047152 31 C 4.500064 6.781966 6.560210 11.426553 7.714736 32 H 7.059076 8.501025 7.732370 10.104225 8.038252 33 H 5.474205 7.182822 7.017734 11.440541 8.010870 34 H 2.470605 4.214446 3.203802 7.088411 3.802998 35 H 2.117625 4.259869 4.326763 9.774130 5.691204 36 H 3.478433 1.076107 2.207416 6.598727 2.934284 37 H 4.825374 2.718525 2.721963 4.570572 2.155799 38 H 6.851483 5.050293 4.634634 2.667511 3.396655 39 H 6.157527 5.876033 4.619402 2.667716 3.397220 40 H 3.756287 4.032600 2.677010 4.580308 2.144386 41 H 4.848020 7.102750 6.268852 9.801702 6.920717 42 H 7.580100 9.971385 9.579906 13.921385 10.586448 43 H 6.474546 8.684547 8.601583 13.555196 9.809011 44 H 3.044651 4.662569 4.599631 9.535521 5.744063 45 H 2.631682 3.929759 3.455136 7.854408 4.314500 46 H 2.745163 4.782461 4.140531 8.473135 5.014441 47 H 2.699102 4.526534 4.395806 9.382153 5.560849 48 H 3.427872 5.713634 5.374995 10.150565 6.475075 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015556 9.053928 8.999724 7.885255 6.674640 27 C 8.706741 9.619110 9.369608 8.139329 7.047022 28 C 10.083726 11.000597 10.733165 9.484544 8.413115 29 C 10.820425 11.834053 11.694412 10.505350 9.356625 30 C 10.279601 11.387084 11.407792 10.316702 9.085842 31 C 8.923603 10.050471 10.126590 9.085137 7.826139 32 H 8.965304 9.528980 9.243456 8.345593 7.704803 33 H 8.978250 10.028600 10.214846 9.380531 8.252774 34 H 5.149407 6.027764 5.844303 4.703576 3.518133 35 H 6.802450 8.064190 8.377854 7.511514 6.139680 36 H 2.909872 4.235159 5.267307 5.289005 4.294263 37 H 1.080595 2.125994 3.378671 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399719 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136478 1.079651 41 H 8.286560 9.087265 8.705625 7.418927 6.424047 42 H 11.894989 12.899956 12.734553 11.526083 10.397069 43 H 10.990437 12.148133 12.253613 11.212488 9.951792 44 H 6.707922 7.877692 8.206731 7.445663 6.197828 45 H 5.310352 6.355917 6.568169 5.796802 4.631022 46 H 6.362806 7.338518 7.212642 6.061690 4.841985 47 H 6.749258 7.894680 8.044678 7.085007 5.784434 48 H 7.780736 8.868356 8.852761 7.736715 6.467171 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390003 2.373277 2.711019 2.385951 1.380404 32 H 5.139036 5.138073 5.713502 6.260385 6.255926 33 H 3.393442 4.306825 4.736407 4.447857 3.557552 34 H 3.181755 3.591552 4.973207 5.854978 5.614919 35 H 2.709641 3.938199 4.876654 4.949766 4.038842 36 H 7.234995 8.256651 9.528896 9.938485 9.113450 37 H 8.326191 9.154262 10.513613 11.135690 10.472664 38 H 10.034526 10.646537 12.028931 12.830323 12.335214 39 H 8.101314 8.173133 9.470040 10.584989 10.536383 40 H 5.845882 6.097981 7.446184 8.444975 8.270403 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140641 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898797 4.197545 5.176106 5.236881 4.263340 45 H 3.443766 4.433339 5.668864 6.124764 5.451778 46 H 3.360045 3.611776 4.716674 5.485284 5.324360 47 H 3.995972 4.611115 5.522661 5.913016 5.448152 48 H 2.664148 3.038907 3.795326 4.214935 3.949905 31 32 33 34 35 31 C 0.000000 32 H 5.718166 0.000000 33 H 2.931709 4.152732 0.000000 34 H 4.416221 5.387798 5.245911 0.000000 35 H 2.804194 7.004724 4.399329 3.488919 0.000000 36 H 7.763594 9.348405 8.016952 5.250810 5.199753 37 H 9.098582 9.413993 9.050759 5.696928 6.828777 38 H 10.984055 10.350191 10.832960 7.057755 8.936615 39 H 9.377569 8.350013 9.753043 4.964108 8.038101 40 H 7.067456 7.169739 7.724859 2.691331 5.585030 41 H 3.358316 5.064832 5.006065 3.154308 4.414028 42 H 3.376734 6.944029 5.221619 6.904316 5.947109 43 H 2.129375 6.934689 3.784779 6.532455 4.530395 44 H 2.971871 5.153340 2.541460 3.533683 2.451238 45 H 4.131009 4.682109 3.705330 2.395319 3.255528 46 H 4.353273 7.438469 6.391713 2.553096 3.054028 47 H 4.500957 8.579769 6.691606 3.837537 2.508617 48 H 3.199581 7.595498 5.774704 3.652750 2.478191 36 37 38 39 40 36 H 0.000000 37 H 2.263706 0.000000 38 H 4.686252 2.449370 0.000000 39 H 6.303972 4.943485 4.291451 0.000000 40 H 4.768678 4.285771 4.942301 2.466037 0.000000 41 H 8.176004 8.844863 10.138391 7.348755 5.423013 42 H 10.993688 12.213697 13.900999 11.567011 9.466495 43 H 9.610213 11.098930 13.062582 11.485926 9.182600 44 H 5.522596 6.719314 8.685090 7.983320 5.777384 45 H 4.826397 5.502874 7.206462 6.318676 4.272434 46 H 5.800079 6.802259 8.358603 6.287250 3.970725 47 H 5.429706 6.936730 8.818388 7.499586 5.132888 48 H 6.718221 8.072457 9.857066 7.990487 5.625065 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657501 6.246346 4.715464 0.000000 45 H 4.478290 7.181648 6.118512 1.767101 0.000000 46 H 3.371593 6.436957 6.187937 4.651611 4.331813 47 H 4.720296 6.816465 6.074750 4.766780 4.906348 48 H 3.315857 5.104037 4.705319 4.427657 4.776916 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389121 0.0704131 0.0657429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6406127485 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6007609069 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1665. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3104 1729. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1665. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1363 31. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000118 0.000005651 0.000002181 2 9 0.000002873 0.000004283 0.000002007 3 9 -0.000002728 -0.000002389 -0.000001248 4 8 -0.000001072 -0.000001342 -0.000000640 5 7 0.000004682 -0.000001262 0.000000091 6 7 0.000004605 -0.000003680 -0.000000801 7 7 0.000007353 -0.000003027 -0.000000237 8 7 -0.000001471 0.000001272 0.000000275 9 7 -0.000003639 -0.000007427 -0.000003313 10 6 0.000006190 -0.000004716 -0.000001100 11 6 0.000006421 -0.000000929 0.000000402 12 6 0.000003094 0.000000546 0.000000611 13 6 0.000000255 0.000000822 0.000000357 14 6 -0.000001109 0.000003149 0.000001090 15 6 -0.000004009 0.000003348 0.000000789 16 6 -0.000000892 0.000003152 0.000001112 17 6 -0.000000234 0.000004001 0.000001505 18 6 -0.000001131 0.000001687 0.000000548 19 6 -0.000003150 -0.000005910 -0.000002611 20 6 -0.000001617 -0.000000245 -0.000000319 21 6 -0.000000850 -0.000000055 -0.000000104 22 6 -0.000001404 -0.000001867 -0.000000891 23 6 -0.000002714 -0.000003945 -0.000001888 24 6 -0.000003440 -0.000004194 -0.000002073 25 6 -0.000002889 -0.000002365 -0.000001243 26 6 0.000000176 0.000000841 0.000000364 27 6 -0.000001253 -0.000000842 -0.000000486 28 6 -0.000001344 -0.000000716 -0.000000462 29 6 -0.000000042 0.000001019 0.000000391 30 6 0.000001366 0.000002744 0.000001204 31 6 0.000001448 0.000002611 0.000001187 32 1 0.000006550 -0.000006661 -0.000001753 33 1 0.000006824 0.000000885 0.000001179 34 1 -0.000001317 -0.000001166 -0.000000622 35 1 -0.000000119 0.000004738 0.000001809 36 1 0.000000114 0.000004821 0.000001871 37 1 0.000000143 0.000001549 0.000000615 38 1 -0.000000790 -0.000001712 -0.000000763 39 1 -0.000004421 -0.000005819 -0.000002780 40 1 -0.000003501 -0.000002514 -0.000001398 41 1 -0.000002281 -0.000002242 -0.000001146 42 1 -0.000000176 0.000001062 0.000000394 43 1 0.000002411 0.000004152 0.000001892 44 1 0.000004081 0.000002324 0.000001399 45 1 0.000003114 0.000000081 0.000000397 46 1 -0.000005037 0.000001773 0.000000057 47 1 -0.000004971 0.000005022 0.000001321 48 1 -0.000004214 0.000003492 0.000000829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007427 RMS 0.000002782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000065 RMS 0.000000009 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= -8.05D-11 DEPred=-3.23D-11 R= 2.49D+00 Trust test= 2.49D+00 RLast= 7.48D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-1.30335004D-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= 2.18302830D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000553 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 -0.00000 0.00000 -0.00000 -0.00000 3.27146 R2 3.23498 0.00000 0.00000 0.00000 0.00000 3.23498 R3 2.56207 0.00000 0.00000 0.00000 0.00000 2.56207 R4 2.53989 -0.00000 0.00000 -0.00000 -0.00000 2.53989 R5 2.65512 -0.00000 0.00000 -0.00000 -0.00000 2.65512 R6 1.83792 -0.00000 0.00000 0.00000 0.00000 1.83792 R7 2.54863 0.00000 0.00000 0.00000 0.00000 2.54863 R8 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R9 2.72579 0.00000 0.00000 -0.00000 -0.00000 2.72579 R10 2.49241 0.00000 0.00000 -0.00000 -0.00000 2.49241 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49187 -0.00000 0.00000 -0.00000 -0.00000 2.49187 R13 2.45953 -0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60092 0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19096 -0.00000 0.00000 -0.00000 -0.00000 2.19096 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92501 -0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05480 -0.00000 0.00000 -0.00000 -0.00000 2.05480 R21 2.94839 0.00000 0.00000 0.00000 0.00000 2.94839 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 -0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05907 0.00000 0.00000 0.00000 0.00000 2.05907 R26 2.05670 -0.00000 0.00000 -0.00000 -0.00000 2.05670 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58397 -0.00000 0.00000 -0.00000 -0.00000 2.58397 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69667 0.00000 0.00000 0.00000 0.00000 2.69667 R33 2.64352 0.00000 0.00000 -0.00000 -0.00000 2.64352 R34 2.64236 0.00000 0.00000 0.00000 0.00000 2.64236 R35 2.60987 -0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64087 0.00000 0.00000 0.00000 0.00000 2.64087 R40 2.61221 -0.00000 0.00000 -0.00000 -0.00000 2.61221 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62874 0.00000 0.00000 0.00000 0.00000 2.62874 R44 2.62672 0.00000 0.00000 0.00000 0.00000 2.62672 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85433 -0.00000 0.00000 0.00000 0.00000 1.85433 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12737 0.00000 0.00000 -0.00000 -0.00000 2.12737 A5 2.23743 0.00000 0.00000 0.00000 0.00000 2.23743 A6 1.78478 -0.00000 0.00000 -0.00000 -0.00000 1.78478 A7 1.78531 -0.00000 0.00000 -0.00000 -0.00000 1.78531 A8 1.95806 0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01154 0.00000 0.00000 0.00000 0.00000 2.01154 A10 2.12122 -0.00000 0.00000 -0.00000 -0.00000 2.12122 A11 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13894 -0.00000 0.00000 -0.00000 -0.00000 2.13894 A14 2.21680 -0.00000 0.00000 0.00000 0.00000 2.21680 A15 1.97138 0.00000 0.00000 -0.00000 -0.00000 1.97138 A16 1.87805 -0.00000 0.00000 0.00000 0.00000 1.87805 A17 1.88557 -0.00000 0.00000 -0.00000 -0.00000 1.88557 A18 1.93271 -0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89846 -0.00000 0.00000 0.00000 0.00000 1.89846 A21 1.91363 0.00000 0.00000 -0.00000 -0.00000 1.91363 A22 1.92781 -0.00000 0.00000 0.00000 0.00000 1.92781 A23 1.86737 -0.00000 0.00000 -0.00000 -0.00000 1.86737 A24 1.90082 -0.00000 0.00000 -0.00000 -0.00000 1.90082 A25 1.93953 0.00000 0.00000 0.00000 0.00000 1.93953 A26 1.91474 0.00000 0.00000 -0.00000 -0.00000 1.91474 A27 1.94185 0.00000 0.00000 0.00000 0.00000 1.94185 A28 1.91654 -0.00000 0.00000 -0.00000 -0.00000 1.91654 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87955 A30 1.91611 -0.00000 0.00000 0.00000 0.00000 1.91611 A31 1.91165 -0.00000 0.00000 0.00000 0.00000 1.91165 A32 1.89729 0.00000 0.00000 0.00000 0.00000 1.89729 A33 1.91840 -0.00000 0.00000 -0.00000 -0.00000 1.91840 A34 1.92619 -0.00000 0.00000 -0.00000 -0.00000 1.92619 A35 1.92875 -0.00000 0.00000 0.00000 0.00000 1.92875 A36 1.89860 0.00000 0.00000 0.00000 0.00000 1.89860 A37 1.89715 0.00000 0.00000 0.00000 0.00000 1.89715 A38 1.89412 0.00000 0.00000 0.00000 0.00000 1.89412 A39 1.98586 -0.00000 0.00000 -0.00000 -0.00000 1.98586 A40 2.15092 0.00000 0.00000 0.00000 0.00000 2.15092 A41 2.14637 -0.00000 0.00000 -0.00000 -0.00000 2.14637 A42 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A43 2.10526 -0.00000 0.00000 0.00000 0.00000 2.10526 A44 2.24838 0.00000 0.00000 -0.00000 -0.00000 2.24838 A45 1.98930 -0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08563 -0.00000 0.00000 -0.00000 -0.00000 2.08563 A47 2.20822 0.00000 0.00000 0.00000 0.00000 2.20822 A48 2.11560 -0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.09200 0.00000 0.00000 -0.00000 -0.00000 2.09200 A50 2.07558 -0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09869 -0.00000 0.00000 -0.00000 -0.00000 2.09869 A53 2.07607 0.00000 0.00000 0.00000 0.00000 2.07607 A54 2.08995 -0.00000 0.00000 -0.00000 -0.00000 2.08995 A55 2.09985 0.00000 0.00000 0.00000 0.00000 2.09985 A56 2.09336 -0.00000 0.00000 0.00000 0.00000 2.09336 A57 2.09376 0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09498 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2.09992 A77 2.12063 -0.00000 0.00000 -0.00000 -0.00000 2.12063 A78 2.07782 -0.00000 0.00000 -0.00000 -0.00000 2.07782 A79 2.12174 0.00000 0.00000 0.00000 0.00000 2.12174 A80 2.08362 0.00000 0.00000 -0.00000 -0.00000 2.08362 A81 2.07383 0.00000 0.00000 0.00000 0.00000 2.07383 A82 2.05767 -0.00000 0.00000 -0.00000 -0.00000 2.05767 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 A85 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D1 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D2 3.13292 0.00000 0.00000 0.00000 0.00000 3.13292 D3 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D4 -3.12095 -0.00000 0.00000 0.00000 0.00000 -3.12095 D5 1.24345 -0.00000 0.00000 0.00000 0.00000 1.24345 D6 -0.85139 0.00000 0.00000 0.00000 0.00000 -0.85139 D7 -2.93463 -0.00000 0.00000 0.00000 0.00000 -2.93463 D8 0.00645 -0.00000 0.00000 -0.00000 -0.00000 0.00645 D9 3.07608 -0.00000 0.00000 -0.00000 -0.00000 3.07608 D10 -0.00818 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-4.588992D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902560 8.103163 6.706897 2 9 0 -1.698141 11.030766 3.033311 3 9 0 2.321061 9.169922 -0.074330 4 8 0 1.177346 8.315348 4.492191 5 7 0 1.079663 11.286622 4.980820 6 7 0 2.365383 11.070323 5.325882 7 7 0 2.158751 13.024925 4.211952 8 7 0 -0.480472 7.326285 6.511768 9 7 0 3.576953 4.014943 12.028664 10 6 0 2.968335 12.140034 4.844487 11 6 0 0.977423 12.448240 4.315444 12 6 0 0.046906 10.313784 5.240813 13 6 0 0.063490 9.133609 4.239443 14 6 0 -1.258089 8.319201 4.395838 15 6 0 -1.262396 7.089514 3.487065 16 6 0 -1.427846 7.895335 5.824283 17 6 0 -2.170509 7.374876 8.072265 18 6 0 -0.877182 7.027858 7.795471 19 6 0 2.820677 4.525117 11.313125 20 6 0 0.069114 6.385340 8.712503 21 6 0 -0.209281 6.270934 10.078632 22 6 0 0.686435 5.660013 10.934120 23 6 0 1.889786 5.153199 10.432594 24 6 0 2.181272 5.264684 9.070396 25 6 0 1.275633 5.875348 8.223214 26 6 0 0.192690 9.629689 2.811838 27 6 0 1.221298 9.171734 1.994939 28 6 0 1.317616 9.628087 0.693560 29 6 0 0.423889 10.533470 0.153339 30 6 0 -0.604498 11.000352 0.960157 31 6 0 -0.698085 10.542383 2.259011 32 1 0 4.029000 12.289408 4.960874 33 1 0 0.037740 12.824083 3.946405 34 1 0 0.992101 7.854248 5.328246 35 1 0 -2.085125 8.974985 4.125260 36 1 0 -2.727342 7.232236 8.981989 37 1 0 -1.127412 6.672883 10.482563 38 1 0 0.464626 5.578241 11.988083 39 1 0 3.110518 4.872014 8.683987 40 1 0 1.494771 5.956437 7.169151 41 1 0 1.937716 8.464932 2.381633 42 1 0 0.534354 10.864930 -0.868191 43 1 0 -1.329099 11.713527 0.596339 44 1 0 -0.907566 10.831503 5.209357 45 1 0 0.199085 9.920995 6.243255 46 1 0 -0.411926 6.452173 3.721639 47 1 0 -2.177885 6.517981 3.627582 48 1 0 -1.197573 7.387338 2.442091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849404 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647104 4.215477 4.784506 0.000000 5 N 5.382551 3.402124 5.619256 3.012768 0.000000 6 N 6.201812 4.665798 5.725013 3.113898 1.348676 7 N 7.487681 4.499054 5.767115 4.818902 2.185701 8 N 2.551103 5.225472 7.390824 2.793796 4.523504 9 N 9.328388 12.568403 13.214898 9.002778 10.430047 10 C 7.364258 5.127068 5.782325 4.237921 2.077012 11 C 6.297064 3.288121 5.641175 4.141498 1.342585 12 C 3.966812 2.903845 5.893297 2.414969 1.442428 13 C 3.993446 2.856099 4.868940 1.405029 2.493534 14 C 2.844636 3.066384 5.789339 2.437343 3.822680 15 C 3.752991 3.991144 5.463771 2.909517 5.033117 16 C 1.731179 4.206365 7.104401 2.955994 4.301147 17 C 1.711879 6.243374 9.474355 4.990946 5.951673 18 C 2.538391 6.274983 8.760763 4.097606 5.467045 19 C 8.171608 11.458555 12.308451 7.974429 9.425877 20 C 3.975452 7.546946 9.488604 4.771178 6.242534 21 C 4.688220 8.631874 10.857689 6.108247 7.266787 22 C 6.059644 9.846521 11.669509 6.985002 8.200923 23 C 6.749051 10.107839 11.256799 6.767211 8.246031 24 C 6.283982 9.205647 9.944669 5.592350 7.362195 25 C 4.971888 7.896630 8.988681 4.459125 6.311372 26 C 5.204070 2.363748 3.615427 2.349602 2.869954 27 C 6.352212 3.613493 2.343365 2.640378 3.661734 28 C 7.503033 4.066538 1.344051 4.021513 4.603039 29 C 7.740852 3.611724 2.347415 4.930862 4.929691 30 C 6.833727 2.344130 3.602713 4.781159 4.368533 31 C 5.531112 1.355791 4.055043 3.669335 3.335045 32 H 8.283705 6.172505 6.164538 4.913731 3.115215 33 H 6.209087 2.657632 5.893451 4.682444 2.125889 34 H 4.138964 4.753357 5.717077 0.972583 3.451024 35 H 2.844842 2.359734 6.090077 3.348653 4.011426 36 H 2.442388 7.132661 10.547887 6.047975 6.851327 37 H 4.410499 8.649175 11.383109 6.625266 7.511787 38 H 6.753081 10.704931 12.721963 8.011749 9.059008 39 H 7.106780 9.642799 9.787920 5.758894 7.680171 40 H 4.915143 7.283452 7.967262 3.582085 5.776849 41 H 6.501313 4.497515 2.583741 2.248332 3.931153 42 H 8.764798 4.498138 2.587584 5.970553 5.889492 43 H 7.269762 2.557575 4.499266 5.745220 5.020763 44 H 3.696818 2.323766 6.411103 3.345478 2.051449 45 H 3.624869 3.890347 6.706622 2.569304 2.057693 46 H 4.223837 4.805378 5.409691 2.567285 5.213662 47 H 3.538381 4.576958 6.401364 3.903287 5.931511 48 H 4.648437 3.724873 4.678757 3.271751 5.180287 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850055 6.687985 0.000000 9 N 9.806813 12.012163 7.606827 0.000000 10 C 1.318929 1.355934 6.151932 10.862777 0.000000 11 C 2.201379 1.318640 5.760531 11.720572 2.082932 12 C 2.440272 3.587302 3.289164 9.910174 3.467998 13 C 3.198425 4.419640 2.953943 9.960780 4.224072 14 C 4.643620 5.818287 2.463277 10.008212 5.715130 15 C 5.691122 6.889036 3.133097 10.287429 6.726770 16 C 4.971674 6.463435 1.301527 8.865653 6.189013 17 C 6.463224 8.097381 2.300812 7.744388 7.715763 18 C 5.740612 7.617304 1.376347 6.843748 7.044903 19 C 8.882235 11.095564 6.465072 1.159408 9.992599 20 C 6.220219 8.288887 2.455740 5.377791 7.515553 21 C 7.228531 9.254291 3.729588 4.819511 8.481736 22 C 7.971365 10.079544 4.867785 3.501338 9.180489 23 C 7.830522 10.036574 5.070829 2.586425 9.011442 24 C 6.910914 9.155672 4.228671 3.501589 8.108527 25 C 6.047302 8.245398 2.849240 4.820646 7.316238 26 C 3.621663 4.165735 4.410023 11.310548 4.258838 27 C 4.001094 4.543242 5.167538 11.524636 4.470220 28 C 4.963494 4.962369 6.510220 12.848992 5.124934 29 C 5.550929 5.068476 7.178685 13.908859 5.573340 30 C 5.280591 4.723200 6.658419 13.740172 5.399262 31 C 4.366836 4.258933 5.336345 12.503181 4.762332 32 H 2.094521 2.144691 6.882819 10.891500 1.077437 33 H 3.224369 2.146985 6.088958 12.467955 3.140519 34 H 3.497006 5.416927 1.961616 8.143544 4.744206 35 H 5.063493 5.866858 3.314897 10.914437 6.006020 36 H 7.350774 8.954463 3.340548 7.705669 8.581733 37 H 7.624202 9.511460 4.075865 5.620152 8.857358 38 H 8.840858 10.899146 5.825710 3.483120 10.017817 39 H 7.088804 9.347456 4.861810 3.484106 8.221077 40 H 5.505219 7.690866 2.492031 5.632028 6.768480 41 H 3.954689 4.918583 4.919570 10.749638 4.542488 42 H 6.462305 5.754312 8.247161 14.916722 6.339151 43 H 6.035850 5.192064 7.413526 14.629956 6.057772 44 H 3.283719 3.899772 3.763673 10.633877 4.107066 45 H 2.618278 4.195339 2.695628 8.930979 3.814372 46 H 5.622664 7.074592 2.924652 9.531941 6.711088 47 H 6.652017 7.841444 3.442833 10.486255 7.718285 48 H 5.880076 6.795567 4.132824 11.228158 6.761244 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439161 1.547847 0.000000 14 C 4.696057 2.528904 1.560222 0.000000 15 C 5.866767 3.896899 2.549975 1.529057 0.000000 16 C 5.365712 2.892097 2.503822 1.499645 2.477763 17 C 7.054233 4.644484 4.772256 3.903893 4.682965 18 C 6.703036 4.263511 4.238442 3.656524 4.326033 19 C 10.730377 8.836031 8.881287 8.881456 9.192107 20 C 7.544396 5.242690 5.249884 4.912727 5.438197 21 C 8.531220 6.309894 6.508874 6.131032 6.725168 22 C 9.485335 7.381080 7.567869 7.321311 7.829435 23 C 9.563972 7.548672 7.585127 7.508337 7.869304 24 C 8.698407 6.686900 6.541536 6.558260 6.808997 25 C 7.652615 5.486730 5.287343 5.200094 5.508802 26 C 3.289509 2.527679 1.516853 2.516186 3.004279 27 C 4.022401 3.635818 2.525820 3.555065 3.568027 28 C 4.602938 4.770995 3.793498 4.696201 4.572142 29 C 4.614745 5.106150 4.334252 5.072557 5.081153 30 C 3.982061 4.384030 3.832056 4.406774 4.702419 31 C 3.266273 3.081949 2.546910 3.134034 3.707946 32 H 3.123128 4.454047 5.119062 6.635897 7.563722 33 H 1.077244 2.824390 3.702179 4.709047 5.898019 34 H 4.704333 2.636353 1.919526 2.479703 3.009573 35 H 4.634531 2.753615 2.157487 1.089612 2.153875 36 H 7.918878 5.584692 5.822002 4.936900 5.688640 37 H 8.707379 6.489309 6.815422 6.306795 7.009194 38 H 10.311607 8.253818 8.534810 8.253654 8.805332 39 H 9.001859 7.131201 6.870193 7.025387 7.144767 40 H 7.110190 4.980088 4.552601 4.566417 4.737467 41 H 4.530842 3.894654 2.722372 3.780401 3.654378 42 H 5.438130 6.153153 5.413603 6.115847 6.037410 43 H 4.437521 5.042203 4.676269 5.095359 5.453645 44 H 2.639338 1.086296 2.183238 2.663896 4.134571 45 H 3.272497 1.087351 2.157227 2.846410 4.213051 46 H 6.183503 4.174979 2.772046 2.157853 1.088361 47 H 6.752563 4.686185 3.498521 2.163478 1.088354 48 H 5.818316 4.236232 2.805392 2.165446 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715938 6.598199 5.684343 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714135 3.015064 2.496367 3.708435 1.398893 22 C 5.964670 4.392391 3.763910 2.446757 2.417182 23 C 6.305754 5.195478 4.257332 1.427017 2.791367 24 C 5.521169 4.938337 3.753446 2.446555 2.417678 25 C 4.140534 3.761284 2.479084 3.709155 1.398279 26 C 3.835224 6.192010 5.722828 10.258404 6.734903 27 C 4.828150 7.187972 6.530390 10.534593 7.363232 28 C 6.071599 8.466952 7.874991 11.877485 8.739429 29 C 6.522904 8.911622 8.507896 12.899059 9.517990 30 C 5.829130 8.135020 7.910537 12.682446 9.047152 31 C 4.500064 6.781966 6.560210 11.426555 7.714737 32 H 7.059074 8.501017 7.732365 10.104224 8.038248 33 H 5.474206 7.182823 7.017736 11.440548 8.010873 34 H 2.470605 4.214444 3.203801 7.088411 3.802997 35 H 2.117625 4.259869 4.326763 9.774130 5.691204 36 H 3.478433 1.076107 2.207416 6.598727 2.934284 37 H 4.825373 2.718526 2.721963 4.570572 2.155799 38 H 6.851483 5.050294 4.634634 2.667511 3.396655 39 H 6.157526 5.876033 4.619402 2.667716 3.397220 40 H 3.756286 4.032599 2.677010 4.580308 2.144386 41 H 4.848020 7.102749 6.268851 9.801700 6.920715 42 H 7.580100 9.971384 9.579906 13.921384 10.586447 43 H 6.474546 8.684546 8.601584 13.555198 9.809012 44 H 3.044652 4.662568 4.599633 9.535527 5.744067 45 H 2.631680 3.929755 3.455136 7.854414 4.314503 46 H 2.745163 4.782462 4.140530 8.473129 5.014438 47 H 2.699103 4.526536 4.395805 9.382148 5.560847 48 H 3.427872 5.713635 5.374994 10.150561 6.475073 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782773 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015555 9.053927 8.999724 7.885257 6.674641 27 C 8.706738 9.619107 9.369607 8.139329 7.047022 28 C 10.083723 11.000595 10.733164 9.484544 8.413115 29 C 10.820423 11.834051 11.694412 10.505351 9.356626 30 C 10.279600 11.387084 11.407792 10.316704 9.085844 31 C 8.923602 10.050470 10.126591 9.085140 7.826142 32 H 8.965294 9.528971 9.243454 8.345598 7.704808 33 H 8.978251 10.028603 10.214852 9.380540 8.252781 34 H 5.149404 6.027762 5.844302 4.703578 3.518135 35 H 6.802450 8.064190 8.377854 7.511514 6.139680 36 H 2.909872 4.235160 5.267307 5.289004 4.294263 37 H 1.080595 2.125994 3.378671 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399719 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136478 1.079651 41 H 8.286557 9.087262 8.705623 7.418926 6.424047 42 H 11.894987 12.899955 12.734552 11.526083 10.397070 43 H 10.990437 12.148134 12.253614 11.212490 9.951794 44 H 6.707923 7.877694 8.206737 7.445671 6.197836 45 H 5.310350 6.355918 6.568174 5.796811 4.631031 46 H 6.362804 7.338515 7.212637 6.061683 4.841979 47 H 6.749258 7.894678 8.044673 7.085000 5.784427 48 H 7.780735 8.868354 8.852757 7.736710 6.467167 26 27 28 29 30 26 C 0.000000 27 C 1.391072 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390003 2.373276 2.711019 2.385951 1.380404 32 H 5.139041 5.138079 5.713511 6.260395 6.255934 33 H 3.393436 4.306818 4.736399 4.447850 3.557547 34 H 3.181755 3.591551 4.973207 5.854978 5.614919 35 H 2.709641 3.938199 4.876654 4.949766 4.038842 36 H 7.234994 8.256650 9.528895 9.938484 9.113449 37 H 8.326188 9.154259 10.513609 11.135688 10.472662 38 H 10.034524 10.646534 12.028928 12.830321 12.335213 39 H 8.101317 8.173134 9.470041 10.584991 10.536386 40 H 5.845885 6.097983 7.446186 8.444977 8.270406 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898796 4.197544 5.176106 5.236881 4.263339 45 H 3.443767 4.433340 5.668865 6.124765 5.451778 46 H 3.360045 3.611775 4.716673 5.485283 5.324359 47 H 3.995972 4.611114 5.522660 5.913015 5.448152 48 H 2.664148 3.038907 3.795325 4.214934 3.949904 31 32 33 34 35 31 C 0.000000 32 H 5.718172 0.000000 33 H 2.931705 4.152732 0.000000 34 H 4.416221 5.387798 5.245909 0.000000 35 H 2.804194 7.004725 4.399330 3.488918 0.000000 36 H 7.763594 9.348396 8.016953 5.250809 5.199753 37 H 9.098580 9.413978 9.050757 5.696924 6.828777 38 H 10.984054 10.350178 10.832962 7.057752 8.936615 39 H 9.377572 8.350025 9.753054 4.964112 8.038101 40 H 7.067460 7.169751 7.724869 2.691336 5.585030 41 H 3.358316 5.064836 5.006058 3.154308 4.414028 42 H 3.376734 6.944040 5.221613 6.904315 5.947110 43 H 2.129375 6.934698 3.784776 6.532455 4.530395 44 H 2.971871 5.153340 2.541462 3.533684 2.451238 45 H 4.131010 4.682108 3.705331 2.395320 3.255527 46 H 4.353273 7.438470 6.391710 2.553095 3.054028 47 H 4.500956 8.579771 6.691604 3.837536 2.508617 48 H 3.199581 7.595501 5.774700 3.652749 2.478192 36 37 38 39 40 36 H 0.000000 37 H 2.263708 0.000000 38 H 4.686253 2.449371 0.000000 39 H 6.303972 4.943486 4.291451 0.000000 40 H 4.768677 4.285771 4.942301 2.466037 0.000000 41 H 8.176002 8.844859 10.138387 7.348755 5.423014 42 H 10.993687 12.213694 13.900997 11.567012 9.466497 43 H 9.610213 11.098928 13.062582 11.485929 9.182603 44 H 5.522595 6.719312 8.685091 7.983331 5.777394 45 H 4.826392 5.502868 7.206460 6.318688 4.272447 46 H 5.800081 6.802259 8.358601 6.287242 3.970716 47 H 5.429709 6.936732 8.818388 7.499577 5.132879 48 H 6.718223 8.072457 9.857064 7.990481 5.625060 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657501 6.246346 4.715464 0.000000 45 H 4.478291 7.181649 6.118512 1.767101 0.000000 46 H 3.371592 6.436956 6.187936 4.651612 4.331813 47 H 4.720295 6.816464 6.074749 4.766781 4.906347 48 H 3.315857 5.104036 4.705318 4.427657 4.776916 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389121 0.0704131 0.0657429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6405609397 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6007090992 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= -0.000002 0.000002 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 741. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 1301 829. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2368 619. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 A.U. after 2 cycles NFock= 2 Conv=0.74D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000137 0.000005633 0.000002180 2 9 0.000002880 0.000004276 0.000002014 3 9 -0.000002749 -0.000002383 -0.000001234 4 8 -0.000001076 -0.000001337 -0.000000652 5 7 0.000004776 -0.000001346 0.000000181 6 7 0.000004503 -0.000003694 -0.000001000 7 7 0.000007499 -0.000003028 -0.000000320 8 7 -0.000001466 0.000001314 0.000000191 9 7 -0.000003586 -0.000007445 -0.000003262 10 6 0.000006177 -0.000004665 -0.000000968 11 6 0.000006326 -0.000000962 0.000000500 12 6 0.000003132 0.000000603 0.000000592 13 6 0.000000275 0.000000812 0.000000378 14 6 -0.000001134 0.000003153 0.000001104 15 6 -0.000004021 0.000003357 0.000000801 16 6 -0.000000873 0.000003129 0.000001135 17 6 -0.000000328 0.000004001 0.000001504 18 6 -0.000001149 0.000001729 0.000000525 19 6 -0.000003428 -0.000005737 -0.000002871 20 6 -0.000001584 -0.000000260 -0.000000335 21 6 -0.000000869 -0.000000096 0.000000026 22 6 -0.000001212 -0.000001980 -0.000000942 23 6 -0.000002623 -0.000003998 -0.000001830 24 6 -0.000003457 -0.000004199 -0.000001846 25 6 -0.000002776 -0.000002399 -0.000001254 26 6 0.000000179 0.000000820 0.000000390 27 6 -0.000001243 -0.000000849 -0.000000511 28 6 -0.000001329 -0.000000723 -0.000000468 29 6 -0.000000030 0.000001012 0.000000391 30 6 0.000001384 0.000002751 0.000001169 31 6 0.000001410 0.000002633 0.000001212 32 1 0.000006555 -0.000006660 -0.000001770 33 1 0.000006776 0.000000914 0.000001171 34 1 -0.000001305 -0.000001172 -0.000000620 35 1 -0.000000120 0.000004743 0.000001803 36 1 0.000000112 0.000004813 0.000001877 37 1 0.000000111 0.000001545 0.000000604 38 1 -0.000000816 -0.000001711 -0.000000801 39 1 -0.000004452 -0.000005777 -0.000002786 40 1 -0.000003509 -0.000002487 -0.000001414 41 1 -0.000002285 -0.000002247 -0.000001145 42 1 -0.000000179 0.000001065 0.000000398 43 1 0.000002411 0.000004157 0.000001899 44 1 0.000004062 0.000002329 0.000001396 45 1 0.000003109 0.000000083 0.000000388 46 1 -0.000005030 0.000001767 0.000000057 47 1 -0.000004968 0.000005022 0.000001318 48 1 -0.000004216 0.000003495 0.000000825 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007499 RMS 0.000002782 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 0.000000044 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 Trust test= 0.00D+00 RLast= 1.74D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 0 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-3.81186506D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18302830D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004149 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 -0.00000 0.00000 0.00000 0.00000 3.27146 R2 3.23498 -0.00000 0.00000 -0.00000 -0.00000 3.23498 R3 2.56207 0.00000 0.00000 -0.00000 -0.00000 2.56207 R4 2.53989 -0.00000 0.00000 0.00000 0.00000 2.53989 R5 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R6 1.83792 -0.00000 0.00000 -0.00000 -0.00000 1.83791 R7 2.54863 -0.00000 0.00000 -0.00000 -0.00000 2.54863 R8 2.53712 0.00000 0.00000 -0.00000 -0.00000 2.53712 R9 2.72579 -0.00000 0.00000 0.00000 0.00000 2.72579 R10 2.49241 -0.00000 0.00000 0.00000 0.00000 2.49241 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49187 0.00000 0.00000 0.00000 0.00000 2.49187 R13 2.45953 -0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19096 0.00000 0.00000 0.00000 0.00000 2.19096 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92501 -0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 -0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05480 -0.00000 0.00000 -0.00000 -0.00000 2.05480 R21 2.94839 0.00000 0.00000 -0.00000 -0.00000 2.94839 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 -0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05907 0.00000 0.00000 0.00000 0.00000 2.05907 R26 2.05670 -0.00000 0.00000 -0.00000 -0.00000 2.05670 R27 2.05669 -0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58397 0.00000 0.00000 0.00000 0.00000 2.58397 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69667 -0.00000 0.00000 -0.00000 -0.00000 2.69667 R33 2.64352 0.00000 0.00000 0.00000 0.00000 2.64353 R34 2.64236 0.00000 0.00000 0.00000 0.00000 2.64236 R35 2.60987 -0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64087 -0.00000 0.00000 -0.00000 -0.00000 2.64087 R40 2.61221 -0.00000 0.00000 0.00000 0.00000 2.61221 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62874 0.00000 0.00000 -0.00000 -0.00000 2.62874 R44 2.62672 0.00000 0.00000 -0.00000 -0.00000 2.62672 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85433 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000240 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-2.006133D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902577 8.103125 6.706884 2 9 0 -1.698126 11.030784 3.033332 3 9 0 2.321036 9.169914 -0.074346 4 8 0 1.177339 8.315325 4.492177 5 7 0 1.079688 11.286604 4.980816 6 7 0 2.365414 11.070285 5.325842 7 7 0 2.158776 13.024909 4.211951 8 7 0 -0.480473 7.326293 6.511771 9 7 0 3.576964 4.015000 12.028690 10 6 0 2.968365 12.139999 4.844451 11 6 0 0.977444 12.448234 4.315461 12 6 0 0.046926 10.313771 5.240816 13 6 0 0.063492 9.133601 4.239441 14 6 0 -1.258095 8.319206 4.395839 15 6 0 -1.262421 7.089525 3.487058 16 6 0 -1.427851 7.895331 5.824281 17 6 0 -2.170527 7.374837 8.072251 18 6 0 -0.877191 7.027846 7.795468 19 6 0 2.820685 4.525161 11.313145 20 6 0 0.069109 6.385340 8.712505 21 6 0 -0.209315 6.270885 10.078624 22 6 0 0.686405 5.659977 10.934118 23 6 0 1.889789 5.153227 10.432608 24 6 0 2.181305 5.264762 9.070420 25 6 0 1.275661 5.875410 8.223232 26 6 0 0.192687 9.629687 2.811838 27 6 0 1.221285 9.171726 1.994930 28 6 0 1.317600 9.628086 0.693553 29 6 0 0.423880 10.533482 0.153343 30 6 0 -0.604497 11.000371 0.960171 31 6 0 -0.698080 10.542395 2.259023 32 1 0 4.029034 12.289359 4.960816 33 1 0 0.037756 12.824093 3.946450 34 1 0 0.992099 7.854232 5.328237 35 1 0 -2.085126 8.975000 4.125270 36 1 0 -2.727366 7.232183 8.981969 37 1 0 -1.127473 6.672782 10.482544 38 1 0 0.464573 5.578167 11.988073 39 1 0 3.110576 4.872141 8.684024 40 1 0 1.494823 5.956537 7.169177 41 1 0 1.937698 8.464914 2.381614 42 1 0 0.534342 10.864947 -0.868185 43 1 0 -1.329092 11.713557 0.596361 44 1 0 -0.907542 10.831498 5.209373 45 1 0 0.199113 9.920977 6.243256 46 1 0 -0.411954 6.452175 3.721621 47 1 0 -2.177914 6.517999 3.627579 48 1 0 -1.197604 7.387355 2.442085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849420 0.000000 3 F 8.626080 5.410560 0.000000 4 O 4.647115 4.215477 4.784506 0.000000 5 N 5.382591 3.402115 5.619251 3.012773 0.000000 6 N 6.201859 4.665781 5.724981 3.113892 1.348676 7 N 7.487720 4.499041 5.767118 4.818913 2.185701 8 N 2.551103 5.225463 7.390827 2.793795 4.523493 9 N 9.328389 12.568383 13.214915 9.002778 10.430011 10 C 7.364304 5.127050 5.782301 4.237923 2.077012 11 C 6.297098 3.288114 5.641190 4.141511 1.342585 12 C 3.966848 2.903842 5.893296 2.414970 1.442428 13 C 3.993460 2.856098 4.868940 1.405029 2.493534 14 C 2.844634 3.066383 5.789338 2.437342 3.822679 15 C 3.752969 3.991143 5.463770 2.909516 5.033116 16 C 1.731180 4.206365 7.104402 2.955996 4.301153 17 C 1.711879 6.243382 9.474359 4.990958 5.951704 18 C 2.538391 6.274980 8.760769 4.097612 5.467052 19 C 8.171609 11.458537 12.308466 7.974430 9.425846 20 C 3.975452 7.546938 9.488613 4.771183 6.242528 21 C 4.688219 8.631879 10.857709 6.108268 7.266816 22 C 6.059643 9.846520 11.669531 6.985019 8.200939 23 C 6.749052 10.107823 11.256813 6.767213 8.246006 24 C 6.283985 9.205619 9.944672 5.592334 7.362133 25 C 4.971891 7.896604 8.988680 4.459106 6.311314 26 C 5.204079 2.363748 3.615427 2.349601 2.869949 27 C 6.352217 3.613493 2.343365 2.640378 3.661731 28 C 7.503037 4.066538 1.344051 4.021512 4.603033 29 C 7.740856 3.611725 2.347415 4.930862 4.929682 30 C 6.833734 2.344130 3.602713 4.781159 4.368523 31 C 5.531123 1.355791 4.055043 3.669335 3.335036 32 H 8.283753 6.172485 6.164499 4.913729 3.115215 33 H 6.209114 2.657636 5.893487 4.682462 2.125890 34 H 4.138976 4.753355 5.717079 0.972583 3.451022 35 H 2.844842 2.359734 6.090076 3.348652 4.011423 36 H 2.442387 7.132671 10.547891 6.047988 6.851366 37 H 4.410497 8.649195 11.383137 6.625300 7.511852 38 H 6.753079 10.704937 12.721991 8.011774 9.059043 39 H 7.106783 9.642760 9.787915 5.758864 7.680078 40 H 4.915149 7.283414 7.967249 3.582040 5.776754 41 H 6.501317 4.497515 2.583741 2.248332 3.931153 42 H 8.764802 4.498139 2.587584 5.970552 5.889483 43 H 7.269771 2.557575 4.499266 5.745220 5.020752 44 H 3.696854 2.323767 6.411104 3.345478 2.051448 45 H 3.624917 3.890347 6.706619 2.569304 2.057694 46 H 4.223817 4.805376 5.409687 2.567283 5.213662 47 H 3.538344 4.576959 6.401363 3.903286 5.931510 48 H 4.648416 3.724872 4.678757 3.271752 5.180285 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850049 6.687977 0.000000 9 N 9.806787 12.012124 7.606829 0.000000 10 C 1.318929 1.355934 6.151927 10.862747 0.000000 11 C 2.201379 1.318641 5.760519 11.720530 2.082932 12 C 2.440272 3.587302 3.289150 9.910142 3.467998 13 C 3.198415 4.419643 2.953937 9.960771 4.224068 14 C 4.643615 5.818287 2.463279 10.008217 5.715127 15 C 5.691113 6.889038 3.133112 10.287460 6.726764 16 C 4.971683 6.463441 1.301527 8.865654 6.189021 17 C 6.463270 8.097413 2.300812 7.744389 7.715806 18 C 5.740631 7.617312 1.376348 6.843749 7.044920 19 C 8.882214 11.095530 6.465073 1.159408 9.992575 20 C 6.220226 8.288882 2.455741 5.377791 7.515558 21 C 7.228583 9.254326 3.729592 4.819510 8.481787 22 C 7.971403 10.079564 4.867788 3.501338 9.180525 23 C 7.830508 10.036548 5.070831 2.586425 9.011426 24 C 6.910852 9.155606 4.228671 3.501589 8.108462 25 C 6.047244 8.245338 2.849240 4.820646 7.316179 26 C 3.621641 4.165735 4.410020 11.310544 4.258822 27 C 4.001066 4.543246 5.167539 11.524642 4.470201 28 C 4.963462 4.962369 6.510221 12.849000 5.124909 29 C 5.550897 5.068468 7.178685 13.908860 5.573311 30 C 5.280563 4.723187 6.658416 13.740165 5.399234 31 C 4.366812 4.258924 5.336341 12.503171 4.762310 32 H 2.094521 2.144691 6.882816 10.891475 1.077437 33 H 3.224369 2.146985 6.088944 12.467907 3.140519 34 H 3.496998 5.416929 1.961617 8.143543 4.744204 35 H 5.063487 5.866854 3.314896 10.914436 6.006014 36 H 7.350830 8.954503 3.340548 7.705670 8.581786 37 H 7.624294 9.511534 4.075871 5.620151 8.857450 38 H 8.840921 10.899191 5.825714 3.483119 10.017881 39 H 7.088699 9.347352 4.861809 3.484106 8.220967 40 H 5.505110 7.690768 2.492030 5.632027 6.768373 41 H 3.954665 4.918593 4.919574 10.749650 4.542476 42 H 6.462272 5.754302 8.247161 14.916725 6.339119 43 H 6.035823 5.192047 7.413522 14.629945 6.057743 44 H 3.283721 3.899770 3.763654 10.633838 4.107066 45 H 2.618285 4.195339 2.695612 8.930940 3.814376 46 H 5.622655 7.074596 2.924673 9.531982 6.711084 47 H 6.652010 7.841444 3.442849 10.486291 7.718280 48 H 5.880062 6.795566 4.132838 11.228191 6.761234 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439168 1.547847 0.000000 14 C 4.696059 2.528905 1.560222 0.000000 15 C 5.866772 3.896900 2.549975 1.529058 0.000000 16 C 5.365715 2.892102 2.503824 1.499645 2.477762 17 C 7.054257 4.644508 4.772266 3.903892 4.682954 18 C 6.703038 4.263513 4.238445 3.656525 4.326038 19 C 10.730340 8.836001 8.881279 8.881461 9.192136 20 C 7.544385 5.242679 5.249883 4.912730 5.438212 21 C 8.531242 6.309911 6.508889 6.131037 6.725173 22 C 9.485344 7.381085 7.567879 7.321316 7.829447 23 C 9.563942 7.548647 7.585121 7.508341 7.869330 24 C 8.698344 6.686848 6.541515 6.558263 6.809034 25 C 7.652556 5.486679 5.287321 5.200096 5.508837 26 C 3.289518 2.527678 1.516853 2.516186 3.004278 27 C 4.022415 3.635817 2.525820 3.555064 3.568025 28 C 4.602951 4.770994 3.793498 4.696200 4.572141 29 C 4.614752 5.106148 4.334252 5.072556 5.081152 30 C 3.982062 4.384028 3.832056 4.406774 4.702419 31 C 3.266274 3.081947 2.546909 3.134034 3.707946 32 H 3.123128 4.454047 5.119055 6.635892 7.563712 33 H 1.077244 2.824391 3.702193 4.709054 5.898031 34 H 4.704336 2.636348 1.919525 2.479706 3.009582 35 H 4.634529 2.753616 2.157486 1.089612 2.153875 36 H 7.918908 5.584721 5.822015 4.936899 5.688626 37 H 8.707435 6.489355 6.815450 6.306802 7.009188 38 H 10.311635 8.253838 8.534827 8.253660 8.805338 39 H 9.001765 7.131127 6.870160 7.025389 7.144814 40 H 7.110099 4.980008 4.552561 4.566418 4.737517 41 H 4.530859 3.894654 2.722373 3.780401 3.654376 42 H 5.438136 6.153151 5.413603 6.115846 6.037409 43 H 4.437517 5.042201 4.676269 5.095359 5.453645 44 H 2.639334 1.086296 2.183238 2.663895 4.134570 45 H 3.272494 1.087351 2.157227 2.846415 4.213055 46 H 6.183510 4.174980 2.772045 2.157853 1.088361 47 H 6.752566 4.686186 3.498521 2.163478 1.088354 48 H 5.818322 4.236233 2.805392 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367381 0.000000 19 C 7.715940 6.598199 5.684344 0.000000 20 C 3.586474 2.530810 1.466033 4.218384 0.000000 21 C 4.714137 3.015061 2.496367 3.708435 1.398893 22 C 5.964672 4.392389 3.763910 2.446756 2.417182 23 C 6.305755 5.195479 4.257333 1.427017 2.791368 24 C 5.521170 4.938339 3.753447 2.446555 2.417678 25 C 4.140535 3.761288 2.479085 3.709155 1.398279 26 C 3.835225 6.192018 5.722830 10.258401 6.734904 27 C 4.828151 7.187978 6.530395 10.534599 7.363238 28 C 6.071599 8.466957 7.874995 11.877493 8.739435 29 C 6.522905 8.911627 8.507899 12.899061 9.517993 30 C 5.829130 8.135026 7.910538 12.682440 9.047151 31 C 4.500065 6.781972 6.560210 11.426545 7.714734 32 H 7.059083 8.501066 7.732387 10.104205 8.038260 33 H 5.474207 7.182836 7.017730 11.440505 8.010855 34 H 2.470609 4.214456 3.203808 7.088410 3.803002 35 H 2.117625 4.259868 4.326762 9.774129 5.691203 36 H 3.478433 1.076107 2.207416 6.598728 2.934285 37 H 4.825377 2.718520 2.721964 4.570571 2.155799 38 H 6.851485 5.050290 4.634634 2.667510 3.396655 39 H 6.157527 5.876036 4.619403 2.667716 3.397220 40 H 3.756288 4.032605 2.677012 4.580307 2.144386 41 H 4.848021 7.102755 6.268857 9.801712 6.920724 42 H 7.580101 9.971388 9.579909 13.921388 10.586450 43 H 6.474546 8.684552 8.601583 13.555188 9.809008 44 H 3.044652 4.662586 4.599628 9.535491 5.744049 45 H 2.631690 3.929789 3.455140 7.854377 4.314490 46 H 2.745164 4.782454 4.140540 8.473168 5.014460 47 H 2.699100 4.526515 4.395808 9.382181 5.560862 48 H 3.427872 5.713625 5.374999 10.150591 6.475087 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421629 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015569 9.053938 8.999722 7.885241 6.674625 27 C 8.706756 9.619124 9.369613 8.139323 7.047014 28 C 10.083741 11.000612 10.733171 9.484540 8.413110 29 C 10.820438 11.834064 11.694414 10.505342 9.356617 30 C 10.279611 11.387092 11.407788 10.316688 9.085829 31 C 8.923612 10.050477 10.126584 9.085120 7.826123 32 H 8.965356 9.529019 9.243445 8.345533 7.704750 33 H 8.978259 10.028599 10.214816 9.380478 8.252725 34 H 5.149424 6.027778 5.844304 4.703563 3.518116 35 H 6.802451 8.064191 8.377853 7.511512 6.139678 36 H 2.909867 4.235156 5.267308 5.289009 4.294268 37 H 1.080595 2.125993 3.378670 3.863240 3.393426 38 H 2.140088 1.080150 2.152042 3.399719 3.862673 39 H 3.863039 3.400031 2.151018 1.080277 2.141446 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286579 9.087283 8.705634 7.418925 6.424043 42 H 11.895001 12.899968 12.734556 11.526076 10.397062 43 H 10.990445 12.148138 12.253607 11.212472 9.951777 44 H 6.707930 7.877690 8.206705 7.445617 6.197784 45 H 5.310370 6.355923 6.568143 5.796748 4.630969 46 H 6.362815 7.338534 7.212672 6.061732 4.842025 47 H 6.749255 7.894685 8.044703 7.085049 5.784474 48 H 7.780742 8.868368 8.852784 7.736747 6.467200 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425216 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390003 2.373277 2.711019 2.385951 1.380404 32 H 5.139019 5.138051 5.713474 6.260354 6.255898 33 H 3.393461 4.306850 4.736433 4.447882 3.557571 34 H 3.181755 3.591553 4.973209 5.854979 5.614919 35 H 2.709641 3.938198 4.876654 4.949766 4.038842 36 H 7.235003 8.256657 9.528901 9.938489 9.113456 37 H 8.326214 9.154287 10.513636 11.135712 10.472684 38 H 10.034542 10.646558 12.028952 12.830340 12.335227 39 H 8.101290 8.173117 9.470027 10.584972 10.536361 40 H 5.845854 6.097959 7.446167 8.444956 8.270380 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898798 4.197546 5.176107 5.236882 4.263341 45 H 3.443766 4.433338 5.668863 6.124763 5.451777 46 H 3.360042 3.611771 4.716669 5.485280 5.324356 47 H 3.995972 4.611113 5.522660 5.913015 5.448153 48 H 2.664148 3.038907 3.795325 4.214934 3.949903 31 32 33 34 35 31 C 0.000000 32 H 5.718145 0.000000 33 H 2.931725 4.152732 0.000000 34 H 4.416221 5.387794 5.245915 0.000000 35 H 2.804193 7.004718 4.399332 3.488921 0.000000 36 H 7.763602 9.348457 8.016970 5.250822 5.199751 37 H 9.098603 9.414084 9.050796 5.696954 6.828780 38 H 10.984068 10.350257 10.832973 7.057774 8.936616 39 H 9.377542 8.349909 9.752968 4.964083 8.038098 40 H 7.067428 7.169640 7.724788 2.691290 5.585028 41 H 3.358316 5.064815 5.006090 3.154310 4.414028 42 H 3.376734 6.943995 5.221643 6.904317 5.947109 43 H 2.129375 6.934661 3.784793 6.532455 4.530395 44 H 2.971872 5.153341 2.541456 3.533678 2.451238 45 H 4.131008 4.682114 3.705325 2.395312 3.255531 46 H 4.353270 7.438461 6.391723 2.553105 3.054028 47 H 4.500957 8.579763 6.691614 3.837544 2.508617 48 H 3.199580 7.595486 5.774716 3.652759 2.478190 36 37 38 39 40 36 H 0.000000 37 H 2.263694 0.000000 38 H 4.686246 2.449369 0.000000 39 H 6.303978 4.943485 4.291450 0.000000 40 H 4.768686 4.285772 4.942300 2.466036 0.000000 41 H 8.176010 8.844889 10.138415 7.348744 5.422993 42 H 10.993692 12.213718 13.901017 11.566997 9.466478 43 H 9.610219 11.098949 13.062593 11.485901 9.182575 44 H 5.522618 6.719346 8.685100 7.983258 5.777321 45 H 4.826432 5.502923 7.206482 6.318601 4.272351 46 H 5.800069 6.802258 8.358613 6.287303 3.970781 47 H 5.429683 6.936709 8.818384 7.499642 5.132949 48 H 6.718209 8.072454 9.857072 7.990527 5.625105 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657503 6.246347 4.715465 0.000000 45 H 4.478289 7.181646 6.118510 1.767101 0.000000 46 H 3.371588 6.436952 6.187934 4.651611 4.331816 47 H 4.720294 6.816464 6.074751 4.766780 4.906351 48 H 3.315858 5.104035 4.705317 4.427656 4.776919 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389120 0.0704133 0.0657428 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6406520447 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6008002033 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= 0.000004 -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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1665. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1267 223. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1665. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 1267 223. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000087 0.000005686 0.000002185 2 9 0.000002893 0.000004309 0.000001964 3 9 -0.000002637 -0.000002424 -0.000001329 4 8 -0.000001074 -0.000001317 -0.000000565 5 7 0.000004596 -0.000000973 -0.000000211 6 7 0.000004825 -0.000003739 -0.000000487 7 7 0.000006974 -0.000003236 -0.000000257 8 7 -0.000001359 0.000001170 0.000000521 9 7 -0.000003668 -0.000007430 -0.000003330 10 6 0.000006261 -0.000004747 -0.000001168 11 6 0.000006497 -0.000000704 0.000000404 12 6 0.000003078 0.000000420 0.000000597 13 6 0.000000268 0.000000804 0.000000201 14 6 -0.000001111 0.000003149 0.000001064 15 6 -0.000004015 0.000003425 0.000000822 16 6 -0.000001051 0.000003198 0.000000983 17 6 -0.000000101 0.000004011 0.000001525 18 6 -0.000001037 0.000001559 0.000000601 19 6 -0.000002958 -0.000006010 -0.000002463 20 6 -0.000001740 -0.000000194 -0.000000238 21 6 -0.000000872 0.000000024 -0.000000388 22 6 -0.000001617 -0.000001748 -0.000000861 23 6 -0.000002711 -0.000003975 -0.000001796 24 6 -0.000003386 -0.000004204 -0.000002299 25 6 -0.000003105 -0.000002264 -0.000001277 26 6 0.000000100 0.000000955 0.000000214 27 6 -0.000001338 -0.000000821 -0.000000371 28 6 -0.000001396 -0.000000723 -0.000000386 29 6 -0.000000124 0.000001095 0.000000391 30 6 0.000001314 0.000002703 0.000001388 31 6 0.000001603 0.000002495 0.000001079 32 1 0.000006557 -0.000006664 -0.000001731 33 1 0.000006942 0.000000804 0.000001234 34 1 -0.000001356 -0.000001153 -0.000000649 35 1 -0.000000090 0.000004706 0.000001828 36 1 0.000000133 0.000004809 0.000001865 37 1 0.000000207 0.000001553 0.000000615 38 1 -0.000000774 -0.000001718 -0.000000698 39 1 -0.000004356 -0.000005868 -0.000002791 40 1 -0.000003486 -0.000002543 -0.000001384 41 1 -0.000002266 -0.000002235 -0.000001146 42 1 -0.000000158 0.000001062 0.000000363 43 1 0.000002426 0.000004139 0.000001886 44 1 0.000004071 0.000002335 0.000001420 45 1 0.000003151 0.000000044 0.000000468 46 1 -0.000005021 0.000001747 0.000000058 47 1 -0.000004976 0.000005018 0.000001323 48 1 -0.000004200 0.000003470 0.000000826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007430 RMS 0.000002784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000353 RMS 0.000000070 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= -9.09D-13 DEPred=-2.01D-11 R= 4.53D-02 Trust test= 4.53D-02 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 ITU= 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-6.70813810D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18302825D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004954 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 -0.00000 0.00000 -0.00000 -0.00000 3.27146 R2 3.23498 0.00000 0.00000 0.00000 0.00000 3.23498 R3 2.56207 -0.00000 0.00000 0.00000 0.00000 2.56207 R4 2.53989 0.00000 0.00000 0.00000 0.00000 2.53989 R5 2.65512 -0.00000 0.00000 -0.00000 -0.00000 2.65512 R6 1.83791 -0.00000 0.00000 0.00000 0.00000 1.83791 R7 2.54863 0.00000 0.00000 0.00000 0.00000 2.54863 R8 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R9 2.72579 0.00000 0.00000 0.00000 0.00000 2.72579 R10 2.49241 0.00000 0.00000 -0.00000 -0.00000 2.49241 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49187 -0.00000 0.00000 -0.00000 -0.00000 2.49187 R13 2.45953 0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19096 -0.00000 0.00000 -0.00000 -0.00000 2.19096 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05480 0.00000 0.00000 0.00000 0.00000 2.05480 R21 2.94839 0.00000 0.00000 0.00000 0.00000 2.94839 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05907 -0.00000 0.00000 -0.00000 -0.00000 2.05907 R26 2.05670 0.00000 0.00000 0.00000 0.00000 2.05670 R27 2.05669 0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58397 -0.00000 0.00000 -0.00000 -0.00000 2.58397 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69667 0.00000 0.00000 0.00000 0.00000 2.69667 R33 2.64353 -0.00000 0.00000 -0.00000 -0.00000 2.64352 R34 2.64236 -0.00000 0.00000 -0.00000 -0.00000 2.64236 R35 2.60987 0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64087 0.00000 0.00000 0.00000 0.00000 2.64087 R40 2.61221 0.00000 0.00000 0.00000 0.00000 2.61221 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62874 -0.00000 0.00000 -0.00000 -0.00000 2.62874 R44 2.62672 -0.00000 0.00000 -0.00000 -0.00000 2.62672 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 -0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85433 -0.00000 0.00000 0.00000 0.00000 1.85433 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12737 0.00000 0.00000 -0.00000 -0.00000 2.12737 A5 2.23743 -0.00000 0.00000 -0.00000 -0.00000 2.23743 A6 1.78478 -0.00000 0.00000 -0.00000 -0.00000 1.78478 A7 1.78531 0.00000 0.00000 0.00000 0.00000 1.78531 A8 1.95806 0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01154 -0.00000 0.00000 0.00000 0.00000 2.01154 A10 2.12122 -0.00000 0.00000 -0.00000 -0.00000 2.12122 A11 2.15040 0.00000 0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13895 -0.00000 0.00000 -0.00000 -0.00000 2.13894 A14 2.21680 0.00000 0.00000 0.00000 0.00000 2.21680 A15 1.97138 0.00000 0.00000 0.00000 0.00000 1.97138 A16 1.87805 -0.00000 0.00000 0.00000 0.00000 1.87805 A17 1.88557 -0.00000 0.00000 -0.00000 -0.00000 1.88557 A18 1.93271 -0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89845 0.00000 0.00000 0.00000 0.00000 1.89846 A21 1.91363 0.00000 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-0.00917 -0.00000 0.00000 -0.00000 -0.00000 -0.00917 D103 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D104 3.13875 -0.00000 0.00000 -0.00000 -0.00000 3.13875 D105 0.02865 0.00000 0.00000 0.00000 0.00000 0.02865 D106 -3.13394 -0.00000 0.00000 0.00000 0.00000 -3.13394 D107 -3.11940 0.00000 0.00000 0.00000 0.00000 -3.11940 D108 0.00120 0.00000 0.00000 -0.00000 -0.00000 0.00120 D109 3.14133 -0.00000 0.00000 0.00000 0.00000 3.14133 D110 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D111 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D112 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D113 -3.13827 0.00000 0.00000 -0.00000 -0.00000 -3.13827 D114 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D115 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D116 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D117 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D118 3.13423 -0.00000 0.00000 0.00000 0.00000 3.13423 D119 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12265 -0.00000 0.00000 -0.00000 -0.00000 3.12265 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000290 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-2.962267D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902555 8.103173 6.706900 2 9 0 -1.698142 11.030763 3.033309 3 9 0 2.321064 9.169924 -0.074330 4 8 0 1.177349 8.315352 4.492193 5 7 0 1.079659 11.286627 4.980820 6 7 0 2.365379 11.070333 5.325885 7 7 0 2.158742 13.024932 4.211949 8 7 0 -0.480470 7.326284 6.511768 9 7 0 3.576945 4.014928 12.028662 10 6 0 2.968327 12.140045 4.844487 11 6 0 0.977416 12.448243 4.315441 12 6 0 0.046904 10.313785 5.240813 13 6 0 0.063492 9.133611 4.239443 14 6 0 -1.258086 8.319199 4.395837 15 6 0 -1.262389 7.089511 3.487067 16 6 0 -1.427844 7.895335 5.824283 17 6 0 -2.170504 7.374885 8.072268 18 6 0 -0.877180 7.027861 7.795473 19 6 0 2.820672 4.525105 11.313123 20 6 0 0.069115 6.385339 8.712503 21 6 0 -0.209276 6.270943 10.078634 22 6 0 0.686439 5.660018 10.934122 23 6 0 1.889783 5.153191 10.432593 24 6 0 2.181265 5.264668 9.070393 25 6 0 1.275627 5.875335 8.223212 26 6 0 0.192691 9.629689 2.811837 27 6 0 1.221300 9.171736 1.994939 28 6 0 1.317617 9.628088 0.693560 29 6 0 0.423889 10.533468 0.153338 30 6 0 -0.604499 11.000350 0.960155 31 6 0 -0.698085 10.542381 2.259010 32 1 0 4.028992 12.289423 4.960876 33 1 0 0.037731 12.824082 3.946400 34 1 0 0.992104 7.854250 5.328247 35 1 0 -2.085123 8.974981 4.125258 36 1 0 -2.727336 7.232249 8.981994 37 1 0 -1.127401 6.672902 10.482567 38 1 0 0.464633 5.578254 11.988086 39 1 0 3.110506 4.871987 8.683983 40 1 0 1.494762 5.956417 7.169148 41 1 0 1.937720 8.464936 2.381634 42 1 0 0.534354 10.864928 -0.868192 43 1 0 -1.329101 11.713523 0.596337 44 1 0 -0.907569 10.831501 5.209358 45 1 0 0.199086 9.920996 6.243255 46 1 0 -0.411919 6.452171 3.721645 47 1 0 -2.177878 6.517977 3.627583 48 1 0 -1.197563 7.387332 2.442092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849399 0.000000 3 F 8.626078 5.410560 0.000000 4 O 4.647102 4.215477 4.784507 0.000000 5 N 5.382542 3.402123 5.619258 3.012769 0.000000 6 N 6.201804 4.665797 5.725018 3.113901 1.348677 7 N 7.487671 4.499050 5.767115 4.818901 2.185700 8 N 2.551103 5.225473 7.390824 2.793797 4.523508 9 N 9.328388 12.568408 13.214902 9.002782 10.430059 10 C 7.364250 5.127066 5.782329 4.237923 2.077012 11 C 6.297053 3.288118 5.641175 4.141498 1.342585 12 C 3.966803 2.903845 5.893298 2.414968 1.442428 13 C 3.993442 2.856099 4.868940 1.405029 2.493534 14 C 2.844636 3.066384 5.789339 2.437343 3.822680 15 C 3.752996 3.991146 5.463772 2.909516 5.033117 16 C 1.731179 4.206365 7.104401 2.955995 4.301146 17 C 1.711879 6.243371 9.474355 4.990945 5.951667 18 C 2.538391 6.274983 8.760764 4.097606 5.467044 19 C 8.171608 11.458559 12.308454 7.974432 9.425888 20 C 3.975452 7.546947 9.488605 4.771179 6.242538 21 C 4.688220 8.631872 10.857688 6.108245 7.266783 22 C 6.059644 9.846521 11.669509 6.985001 8.200924 23 C 6.749050 10.107842 11.256802 6.767214 8.246040 24 C 6.283982 9.205652 9.944673 5.592355 7.362210 25 C 4.971888 7.896634 8.988685 4.459130 6.311386 26 C 5.204067 2.363748 3.615427 2.349602 2.869955 27 C 6.352211 3.613493 2.343365 2.640379 3.661736 28 C 7.503032 4.066538 1.344051 4.021513 4.603040 29 C 7.740849 3.611724 2.347415 4.930863 4.929692 30 C 6.833723 2.344130 3.602713 4.781159 4.368534 31 C 5.531108 1.355791 4.055043 3.669335 3.335045 32 H 8.283696 6.172503 6.164543 4.913733 3.115215 33 H 6.209076 2.657627 5.893449 4.682442 2.125889 34 H 4.138963 4.753357 5.717077 0.972583 3.451027 35 H 2.844841 2.359735 6.090076 3.348653 4.011426 36 H 2.442388 7.132657 10.547887 6.047973 6.851319 37 H 4.410499 8.649170 11.383105 6.625261 7.511776 38 H 6.753081 10.704928 12.721962 8.011747 9.059004 39 H 7.106779 9.642807 9.787927 5.758902 7.680193 40 H 4.915142 7.283460 7.967268 3.582096 5.776870 41 H 6.501313 4.497515 2.583741 2.248333 3.931155 42 H 8.764796 4.498138 2.587584 5.970553 5.889493 43 H 7.269758 2.557574 4.499266 5.745221 5.020763 44 H 3.696806 2.323768 6.411105 3.345477 2.051449 45 H 3.624861 3.890348 6.706622 2.569302 2.057693 46 H 4.223840 4.805381 5.409695 2.567286 5.213663 47 H 3.538389 4.576959 6.401364 3.903288 5.931511 48 H 4.648442 3.724877 4.678755 3.271749 5.180287 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850060 6.687989 0.000000 9 N 9.806827 12.012180 7.606827 0.000000 10 C 1.318929 1.355934 6.151937 10.862795 0.000000 11 C 2.201380 1.318640 5.760534 11.720586 2.082932 12 C 2.440272 3.587302 3.289167 9.910181 3.467998 13 C 3.198427 4.419639 2.953945 9.960783 4.224073 14 C 4.643622 5.818285 2.463276 10.008211 5.715130 15 C 5.691124 6.889036 3.133094 10.287423 6.726771 16 C 4.971675 6.463434 1.301527 8.865653 6.189012 17 C 6.463218 8.097374 2.300812 7.744388 7.715757 18 C 5.740613 7.617304 1.376347 6.843748 7.044903 19 C 8.882248 11.095579 6.465071 1.159408 9.992615 20 C 6.220224 8.288891 2.455739 5.377791 7.515558 21 C 7.228528 9.254288 3.729588 4.819511 8.481734 22 C 7.971366 10.079545 4.867785 3.501338 9.180491 23 C 7.830532 10.036586 5.070828 2.586425 9.011455 24 C 6.910933 9.155691 4.228671 3.501590 8.108548 25 C 6.047319 8.245414 2.849240 4.820646 7.316256 26 C 3.621665 4.165734 4.410024 11.310552 4.258839 27 C 4.001098 4.543242 5.167539 11.524640 4.470222 28 C 4.963498 4.962369 6.510221 12.848995 5.124936 29 C 5.550932 5.068474 7.178686 13.908863 5.573341 30 C 5.280593 4.723198 6.658419 13.740176 5.399262 31 C 4.366837 4.258931 5.336346 12.503185 4.762332 32 H 2.094521 2.144691 6.882824 10.891520 1.077437 33 H 3.224369 2.146985 6.088960 12.467967 3.140519 34 H 3.497010 5.416929 1.961618 8.143547 4.744209 35 H 5.063494 5.866856 3.314897 10.914438 6.006020 36 H 7.350766 8.954454 3.340548 7.705667 8.581724 37 H 7.624190 9.511449 4.075864 5.620153 8.857346 38 H 8.840854 10.899143 5.825709 3.483120 10.017814 39 H 7.088831 9.347483 4.861810 3.484106 8.221107 40 H 5.505246 7.690890 2.492032 5.632029 6.768507 41 H 3.954693 4.918584 4.919572 10.749641 4.542491 42 H 6.462308 5.754310 8.247162 14.916726 6.339152 43 H 6.035851 5.192061 7.413527 14.629960 6.057772 44 H 3.283719 3.899772 3.763673 10.633882 4.107066 45 H 2.618276 4.195339 2.695631 8.930986 3.814371 46 H 5.622667 7.074593 2.924647 9.531932 6.711091 47 H 6.652019 7.841442 3.442830 10.486247 7.718285 48 H 5.880077 6.795565 4.132821 11.228150 6.761244 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439160 1.547846 0.000000 14 C 4.696055 2.528904 1.560223 0.000000 15 C 5.866766 3.896898 2.549975 1.529057 0.000000 16 C 5.365710 2.892096 2.503822 1.499645 2.477762 17 C 7.054226 4.644478 4.772254 3.903893 4.682967 18 C 6.703036 4.263510 4.238443 3.656524 4.326031 19 C 10.730389 8.836037 8.881290 8.881456 9.192101 20 C 7.544400 5.242692 5.249886 4.912726 5.438193 21 C 8.531217 6.309890 6.508873 6.131030 6.725166 22 C 9.485336 7.381078 7.567869 7.321310 7.829432 23 C 9.563982 7.548677 7.585130 7.508336 7.869299 24 C 8.698424 6.686910 6.541541 6.558259 6.808989 25 C 7.652628 5.486739 5.287348 5.200094 5.508795 26 C 3.289508 2.527679 1.516853 2.516187 3.004280 27 C 4.022400 3.635818 2.525820 3.555065 3.568027 28 C 4.602938 4.770996 3.793498 4.696201 4.572143 29 C 4.614744 5.106151 4.334252 5.072557 5.081154 30 C 3.982059 4.384030 3.832056 4.406774 4.702421 31 C 3.266271 3.081950 2.546910 3.134034 3.707948 32 H 3.123128 4.454047 5.119063 6.635898 7.563723 33 H 1.077243 2.824390 3.702177 4.709045 5.898017 34 H 4.704335 2.636354 1.919526 2.479702 3.009569 35 H 4.634529 2.753616 2.157487 1.089612 2.153875 36 H 7.918869 5.584685 5.822000 4.936900 5.688643 37 H 8.707368 6.489299 6.815417 6.306794 7.009194 38 H 10.311604 8.253815 8.534808 8.253653 8.805330 39 H 9.001882 7.131216 6.870201 7.025387 7.144757 40 H 7.110210 4.980103 4.552611 4.566417 4.737457 41 H 4.530842 3.894654 2.722372 3.780401 3.654378 42 H 5.438129 6.153154 5.413603 6.115846 6.037411 43 H 4.437519 5.042203 4.676269 5.095359 5.453647 44 H 2.639339 1.086296 2.183238 2.663895 4.134571 45 H 3.272498 1.087352 2.157226 2.846411 4.213050 46 H 6.183504 4.174979 2.772048 2.157853 1.088361 47 H 6.752561 4.686185 3.498522 2.163477 1.088354 48 H 5.818315 4.236232 2.805391 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715938 6.598198 5.684343 0.000000 20 C 3.586473 2.530809 1.466033 4.218383 0.000000 21 C 4.714134 3.015064 2.496367 3.708436 1.398893 22 C 5.964670 4.392391 3.763909 2.446757 2.417182 23 C 6.305753 5.195477 4.257332 1.427017 2.791367 24 C 5.521169 4.938336 3.753446 2.446555 2.417678 25 C 4.140534 3.761284 2.479083 3.709155 1.398279 26 C 3.835224 6.192008 5.722828 10.258407 6.734904 27 C 4.828150 7.187971 6.530391 10.534596 7.363233 28 C 6.071599 8.466951 7.874991 11.877489 8.739430 29 C 6.522904 8.911621 8.507896 12.899062 9.517991 30 C 5.829129 8.135018 7.910536 12.682449 9.047153 31 C 4.500064 6.781963 6.560210 11.426558 7.714737 32 H 7.059074 8.501011 7.732367 10.104242 8.038254 33 H 5.474203 7.182816 7.017735 11.440558 8.010876 34 H 2.470604 4.214443 3.203801 7.088413 3.802998 35 H 2.117625 4.259869 4.326763 9.774130 5.691204 36 H 3.478434 1.076107 2.207416 6.598726 2.934283 37 H 4.825372 2.718526 2.721963 4.570573 2.155798 38 H 6.851482 5.050293 4.634634 2.667511 3.396655 39 H 6.157527 5.876032 4.619402 2.667716 3.397220 40 H 3.756286 4.032598 2.677010 4.580308 2.144386 41 H 4.848020 7.102749 6.268851 9.801703 6.920717 42 H 7.580100 9.971383 9.579906 13.921388 10.586448 43 H 6.474545 8.684543 8.601583 13.555201 9.809012 44 H 3.044649 4.662559 4.599630 9.535531 5.744066 45 H 2.631680 3.929749 3.455135 7.854420 4.314504 46 H 2.745162 4.782462 4.140526 8.473120 5.014432 47 H 2.699103 4.526541 4.395805 9.382141 5.560844 48 H 3.427872 5.713637 5.374992 10.150554 6.475069 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782773 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015553 9.053926 8.999727 7.885262 6.674646 27 C 8.706737 9.619107 9.369609 8.139334 7.047027 28 C 10.083722 11.000594 10.733166 9.484549 8.413120 29 C 10.820422 11.834051 11.694414 10.505356 9.356631 30 C 10.279598 11.387083 11.407795 10.316709 9.085849 31 C 8.923600 10.050470 10.126594 9.085145 7.826147 32 H 8.965292 9.528973 9.243469 8.345622 7.704828 33 H 8.978248 10.028603 10.214860 9.380553 8.252793 34 H 5.149403 6.027762 5.844305 4.703583 3.518140 35 H 6.802449 8.064190 8.377854 7.511515 6.139681 36 H 2.909872 4.235159 5.267305 5.289003 4.294261 37 H 1.080595 2.125994 3.378671 3.863240 3.393426 38 H 2.140089 1.080150 2.152043 3.399720 3.862673 39 H 3.863040 3.400032 2.151018 1.080278 2.141447 40 H 3.386411 3.862158 3.383976 2.136478 1.079651 41 H 8.286556 9.087261 8.705625 7.418931 6.424052 42 H 11.894985 12.899954 12.734554 11.526088 10.397074 43 H 10.990435 12.148133 12.253617 11.212495 9.951798 44 H 6.707917 7.877691 8.206740 7.445678 6.197842 45 H 5.310346 6.355917 6.568179 5.796821 4.631042 46 H 6.362800 7.338509 7.212628 6.061672 4.841968 47 H 6.749258 7.894676 8.044667 7.084991 5.784418 48 H 7.780733 8.868350 8.852751 7.736702 6.467159 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390002 2.373276 2.711019 2.385951 1.380404 32 H 5.139042 5.138082 5.713514 6.260397 6.255934 33 H 3.393433 4.306815 4.736396 4.447847 3.557543 34 H 3.181755 3.591551 4.973207 5.854978 5.614918 35 H 2.709641 3.938198 4.876653 4.949765 4.038841 36 H 7.234992 8.256649 9.528894 9.938482 9.113446 37 H 8.326183 9.154255 10.513605 11.135683 10.472657 38 H 10.034522 10.646532 12.028927 12.830319 12.335211 39 H 8.101325 8.173141 9.470048 10.584998 10.536394 40 H 5.845894 6.097991 7.446193 8.444984 8.270413 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140641 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898798 4.197546 5.176108 5.236883 4.263342 45 H 3.443767 4.433339 5.668865 6.124765 5.451779 46 H 3.360048 3.611779 4.716677 5.485287 5.324363 47 H 3.995972 4.611114 5.522660 5.913015 5.448152 48 H 2.664148 3.038905 3.795324 4.214935 3.949906 31 32 33 34 35 31 C 0.000000 32 H 5.718172 0.000000 33 H 2.931700 4.152732 0.000000 34 H 4.416221 5.387802 5.245909 0.000000 35 H 2.804193 7.004726 4.399327 3.488918 0.000000 36 H 7.763591 9.348388 8.016944 5.250807 5.199753 37 H 9.098575 9.413966 9.050747 5.696920 6.828775 38 H 10.984052 10.350175 10.832959 7.057751 8.936615 39 H 9.377580 8.350059 9.753073 4.964119 8.038103 40 H 7.067468 7.169780 7.724886 2.691347 5.585031 41 H 3.358316 5.064840 5.006056 3.154308 4.414028 42 H 3.376734 6.944042 5.221610 6.904315 5.947108 43 H 2.129375 6.934697 3.784771 6.532454 4.530394 44 H 2.971873 5.153340 2.541463 3.533683 2.451239 45 H 4.131010 4.682107 3.705332 2.395320 3.255528 46 H 4.353276 7.438473 6.391709 2.553091 3.054028 47 H 4.500957 8.579772 6.691601 3.837534 2.508616 48 H 3.199583 7.595502 5.774698 3.652744 2.478193 36 37 38 39 40 36 H 0.000000 37 H 2.263709 0.000000 38 H 4.686252 2.449371 0.000000 39 H 6.303970 4.943486 4.291451 0.000000 40 H 4.768675 4.285771 4.942301 2.466038 0.000000 41 H 8.176002 8.844855 10.138385 7.348763 5.423022 42 H 10.993686 12.213690 13.900995 11.567019 9.466503 43 H 9.610209 11.098923 13.062579 11.485937 9.182610 44 H 5.522585 6.719301 8.685085 7.983342 5.777405 45 H 4.826385 5.502858 7.206456 6.318703 4.272463 46 H 5.800082 6.802257 8.358596 6.287229 3.970702 47 H 5.429715 6.936736 8.818388 7.499564 5.132866 48 H 6.718226 8.072457 9.857061 7.990470 5.625050 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517424 0.000000 44 H 4.657502 6.246348 4.715466 0.000000 45 H 4.478290 7.181649 6.118513 1.767102 0.000000 46 H 3.371595 6.436960 6.187940 4.651612 4.331811 47 H 4.720295 6.816463 6.074749 4.766780 4.906347 48 H 3.315854 5.104037 4.705321 4.427658 4.776915 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389123 0.0704130 0.0657429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6405090866 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6006572445 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= -0.000008 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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1665. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1991 1018. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1665. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2208 203. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000134 0.000005619 0.000002196 2 9 0.000002876 0.000004227 0.000002039 3 9 -0.000002758 -0.000002379 -0.000001216 4 8 -0.000001025 -0.000001318 -0.000000740 5 7 0.000004654 -0.000001402 0.000000349 6 7 0.000004446 -0.000003744 -0.000001210 7 7 0.000007617 -0.000002991 -0.000000285 8 7 -0.000001472 0.000001281 0.000000168 9 7 -0.000003604 -0.000007410 -0.000003296 10 6 0.000006161 -0.000004500 -0.000000902 11 6 0.000006463 -0.000001090 0.000000442 12 6 0.000003183 0.000000707 0.000000638 13 6 0.000000211 0.000000669 0.000000353 14 6 -0.000001136 0.000003220 0.000001072 15 6 -0.000004035 0.000003347 0.000000778 16 6 -0.000000830 0.000003163 0.000001146 17 6 -0.000000393 0.000003977 0.000001488 18 6 -0.000001096 0.000001805 0.000000498 19 6 -0.000003303 -0.000005848 -0.000002717 20 6 -0.000001558 -0.000000293 -0.000000318 21 6 -0.000000879 -0.000000080 -0.000000017 22 6 -0.000001320 -0.000001947 -0.000000883 23 6 -0.000002635 -0.000003973 -0.000001918 24 6 -0.000003406 -0.000004200 -0.000001919 25 6 -0.000002853 -0.000002358 -0.000001257 26 6 0.000000174 0.000000821 0.000000441 27 6 -0.000001242 -0.000000853 -0.000000505 28 6 -0.000001253 -0.000000760 -0.000000468 29 6 -0.000000044 0.000001017 0.000000370 30 6 0.000001350 0.000002778 0.000001158 31 6 0.000001373 0.000002678 0.000001273 32 1 0.000006535 -0.000006672 -0.000001775 33 1 0.000006726 0.000000938 0.000001146 34 1 -0.000001290 -0.000001227 -0.000000548 35 1 -0.000000121 0.000004753 0.000001794 36 1 0.000000100 0.000004832 0.000001852 37 1 0.000000135 0.000001520 0.000000618 38 1 -0.000000796 -0.000001720 -0.000000777 39 1 -0.000004450 -0.000005783 -0.000002768 40 1 -0.000003495 -0.000002490 -0.000001405 41 1 -0.000002279 -0.000002258 -0.000001154 42 1 -0.000000174 0.000001064 0.000000386 43 1 0.000002424 0.000004149 0.000001892 44 1 0.000004010 0.000002357 0.000001381 45 1 0.000003076 0.000000089 0.000000390 46 1 -0.000005010 0.000001760 0.000000064 47 1 -0.000004965 0.000005020 0.000001320 48 1 -0.000004225 0.000003509 0.000000828 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007617 RMS 0.000002781 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 0.000000053 Search for a local minimum. Step number 163 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 163 DE= 1.09D-11 DEPred=-2.96D-11 R=-3.68D-01 Trust test=-3.68D-01 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 ITU= 0 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-5.38560839D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18302832D-03 Quartic linear search produced a step of -0.63975. Iteration 1 RMS(Cart)= 0.00003220 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 -0.00000 0.00000 0.00000 0.00000 3.27146 R2 3.23498 -0.00000 -0.00000 0.00000 -0.00000 3.23498 R3 2.56207 0.00000 -0.00000 0.00000 -0.00000 2.56207 R4 2.53989 -0.00000 -0.00000 0.00000 -0.00000 2.53989 R5 2.65512 0.00000 0.00000 -0.00000 0.00000 2.65512 R6 1.83791 0.00000 -0.00000 0.00000 -0.00000 1.83791 R7 2.54863 -0.00000 -0.00000 0.00000 -0.00000 2.54863 R8 2.53712 0.00000 0.00000 -0.00000 0.00000 2.53712 R9 2.72579 -0.00000 -0.00000 0.00000 0.00000 2.72579 R10 2.49241 0.00000 0.00000 0.00000 0.00000 2.49241 R11 2.56234 -0.00000 -0.00000 0.00000 -0.00000 2.56234 R12 2.49187 0.00000 0.00000 -0.00000 0.00000 2.49187 R13 2.45953 -0.00000 -0.00000 0.00000 -0.00000 2.45953 R14 2.60092 0.00000 0.00000 -0.00000 0.00000 2.60092 R15 2.19096 0.00000 0.00000 -0.00000 0.00000 2.19096 R16 2.03606 -0.00000 -0.00000 -0.00000 -0.00000 2.03606 R17 2.03569 0.00000 0.00000 -0.00000 0.00000 2.03570 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05480 -0.00000 -0.00000 0.00000 -0.00000 2.05480 R21 2.94839 -0.00000 -0.00000 -0.00000 -0.00000 2.94839 R22 2.86644 -0.00000 -0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 -0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05907 0.00000 0.00000 -0.00000 0.00000 2.05907 R26 2.05670 0.00000 -0.00000 0.00000 0.00000 2.05670 R27 2.05669 -0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58397 0.00000 0.00000 -0.00000 0.00000 2.58397 R30 2.03355 -0.00000 -0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 0.00000 0.00000 -0.00000 0.00000 2.77040 R32 2.69667 -0.00000 -0.00000 0.00000 -0.00000 2.69667 R33 2.64352 0.00000 0.00000 -0.00000 0.00000 2.64352 R34 2.64236 0.00000 0.00000 -0.00000 -0.00000 2.64236 R35 2.60987 0.00000 -0.00000 0.00000 -0.00000 2.60987 R36 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64321 -0.00000 -0.00000 0.00000 -0.00000 2.64321 R38 2.04119 -0.00000 -0.00000 0.00000 -0.00000 2.04119 R39 2.64087 -0.00000 -0.00000 0.00000 -0.00000 2.64087 R40 2.61221 0.00000 -0.00000 0.00000 0.00000 2.61221 R41 2.04143 -0.00000 -0.00000 0.00000 -0.00000 2.04143 R42 2.04024 0.00000 -0.00000 -0.00000 -0.00000 2.04024 R43 2.62874 0.00000 0.00000 -0.00000 -0.00000 2.62874 R44 2.62672 0.00000 0.00000 -0.00000 -0.00000 2.62672 R45 2.61242 -0.00000 -0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 0.00000 -0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 -0.00000 0.00000 0.00000 2.04020 R50 2.60859 0.00000 0.00000 -0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85433 0.00000 -0.00000 -0.00000 -0.00000 1.85433 A3 1.91575 -0.00000 -0.00000 0.00000 -0.00000 1.91575 A4 2.12737 -0.00000 0.00000 -0.00000 0.00000 2.12737 A5 2.23743 0.00000 0.00000 0.00000 0.00000 2.23743 A6 1.78478 0.00000 0.00000 -0.00000 0.00000 1.78478 A7 1.78531 -0.00000 -0.00000 0.00000 -0.00000 1.78531 A8 1.95806 -0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01154 -0.00000 -0.00000 -0.00000 -0.00000 2.01154 A10 2.12122 0.00000 0.00000 -0.00000 -0.00000 2.12122 A11 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A12 1.92736 0.00000 0.00000 -0.00000 0.00000 1.92736 A13 2.13894 -0.00000 0.00000 -0.00000 0.00000 2.13894 A14 2.21680 -0.00000 -0.00000 0.00000 -0.00000 2.21680 A15 1.97138 -0.00000 -0.00000 0.00000 -0.00000 1.97138 A16 1.87805 0.00000 -0.00000 -0.00000 -0.00000 1.87805 A17 1.88557 0.00000 0.00000 0.00000 0.00000 1.88557 A18 1.93271 0.00000 -0.00000 -0.00000 -0.00000 1.93271 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89846 -0.00000 -0.00000 -0.00000 -0.00000 1.89845 A21 1.91363 -0.00000 0.00000 0.00000 0.00000 1.91363 A22 1.92781 -0.00000 -0.00000 0.00000 -0.00000 1.92781 A23 1.86737 0.00000 -0.00000 0.00000 -0.00000 1.86737 A24 1.90082 0.00000 0.00000 -0.00000 0.00000 1.90082 A25 1.93953 -0.00000 -0.00000 -0.00000 -0.00000 1.93953 A26 1.91474 -0.00000 -0.00000 0.00000 0.00000 1.91474 A27 1.94185 -0.00000 -0.00000 0.00000 0.00000 1.94185 A28 1.91654 0.00000 0.00000 0.00000 0.00000 1.91654 A29 1.87955 0.00000 0.00000 -0.00000 -0.00000 1.87955 A30 1.91611 0.00000 -0.00000 0.00000 -0.00000 1.91611 A31 1.91165 -0.00000 -0.00000 0.00000 -0.00000 1.91165 A32 1.89729 -0.00000 -0.00000 -0.00000 -0.00000 1.89729 A33 1.91840 -0.00000 -0.00000 -0.00000 -0.00000 1.91840 A34 1.92619 0.00000 0.00000 -0.00000 0.00000 1.92619 A35 1.92875 -0.00000 -0.00000 0.00000 -0.00000 1.92875 A36 1.89860 0.00000 0.00000 0.00000 0.00000 1.89860 A37 1.89715 0.00000 0.00000 0.00000 0.00000 1.89715 A38 1.89412 0.00000 -0.00000 0.00000 -0.00000 1.89412 A39 1.98586 0.00000 -0.00000 -0.00000 -0.00000 1.98586 A40 2.15092 -0.00000 -0.00000 -0.00000 -0.00000 2.15092 A41 2.14637 -0.00000 0.00000 0.00000 0.00000 2.14637 A42 1.92942 -0.00000 0.00000 0.00000 0.00000 1.92942 A43 2.10526 -0.00000 -0.00000 -0.00000 -0.00000 2.10526 A44 2.24838 0.00000 0.00000 -0.00000 0.00000 2.24839 A45 1.98931 -0.00000 -0.00000 0.00000 -0.00000 1.98930 A46 2.08563 -0.00000 0.00000 0.00000 0.00000 2.08563 A47 2.20822 0.00000 0.00000 -0.00000 -0.00000 2.20822 A48 2.11560 0.00000 -0.00000 -0.00000 -0.00000 2.11560 A49 2.09200 -0.00000 0.00000 -0.00000 0.00000 2.09200 A50 2.07558 -0.00000 -0.00000 0.00000 -0.00000 2.07558 A51 2.10834 -0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09869 0.00000 0.00000 0.00000 0.00000 2.09869 A53 2.07607 -0.00000 -0.00000 -0.00000 -0.00000 2.07607 A54 2.08995 0.00000 0.00000 -0.00000 0.00000 2.08995 A55 2.09985 -0.00000 -0.00000 0.00000 -0.00000 2.09985 A56 2.09336 -0.00000 0.00000 -0.00000 -0.00000 2.09336 A57 2.09376 -0.00000 -0.00000 0.00000 0.00000 2.09376 A58 2.09498 -0.00000 0.00000 0.00000 0.00000 2.09498 A59 2.09444 0.00000 -0.00000 -0.00000 -0.00000 2.09444 A60 2.08976 0.00000 0.00000 -0.00000 0.00000 2.08976 A61 2.09333 -0.00000 0.00000 -0.00000 0.00000 2.09333 A62 2.10009 -0.00000 -0.00000 0.00000 -0.00000 2.10009 A63 2.10828 0.00000 0.00000 0.00000 0.00000 2.10828 A64 2.08217 -0.00000 0.00000 0.00000 0.00000 2.08217 A65 2.09272 0.00000 -0.00000 -0.00000 -0.00000 2.09272 A66 2.10367 0.00000 0.00000 -0.00000 0.00000 2.10367 A67 2.13468 -0.00000 -0.00000 -0.00000 -0.00000 2.13468 A68 2.04482 0.00000 0.00000 0.00000 0.00000 2.04482 A69 2.08939 0.00000 -0.00000 -0.00000 -0.00000 2.08939 A70 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A71 2.10338 -0.00000 -0.00000 -0.00000 -0.00000 2.10338 A72 2.06839 -0.00000 -0.00000 0.00000 -0.00000 2.06839 A73 2.07459 0.00000 0.00000 0.00000 0.00000 2.07459 A74 2.14020 -0.00000 -0.00000 -0.00000 -0.00000 2.14020 A75 2.06263 0.00000 0.00000 -0.00000 0.00000 2.06263 A76 2.09992 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0.00000 3.07608 D10 -0.00818 -0.00000 -0.00000 0.00000 -0.00000 -0.00818 D11 -3.13728 -0.00000 -0.00000 -0.00000 -0.00000 -3.13728 D12 -3.07202 -0.00000 -0.00000 -0.00000 -0.00000 -3.07202 D13 0.08207 0.00000 0.00000 -0.00000 0.00000 0.08207 D14 -1.34771 0.00000 0.00001 0.00000 0.00002 -1.34769 D15 2.79689 0.00000 0.00002 0.00000 0.00002 2.79691 D16 0.74990 0.00000 0.00002 0.00000 0.00002 0.74992 D17 1.70768 0.00000 0.00001 0.00000 0.00001 1.70770 D18 -0.43090 0.00000 0.00001 0.00000 0.00002 -0.43089 D19 -2.47789 -0.00000 0.00001 0.00000 0.00002 -2.47788 D20 -0.00287 -0.00000 -0.00000 0.00000 -0.00000 -0.00287 D21 3.13049 -0.00000 0.00000 -0.00000 -0.00000 3.13049 D22 -0.00180 0.00000 0.00000 0.00000 0.00000 -0.00180 D23 -3.13501 -0.00000 -0.00000 0.00000 -0.00000 -3.13501 D24 0.00589 0.00000 0.00000 -0.00000 0.00000 0.00589 D25 3.13429 -0.00000 -0.00000 0.00000 -0.00000 3.13429 D26 -0.00627 0.00000 -0.00000 0.00000 -0.00000 -0.00628 D27 -3.13869 0.00000 0.00001 0.00000 0.00001 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0.00000 0.00000 0.00000 0.00536 D101 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D102 -0.00917 0.00000 0.00000 0.00000 0.00000 -0.00917 D103 -0.00150 0.00000 0.00000 -0.00000 -0.00000 -0.00150 D104 3.13875 0.00000 0.00000 -0.00000 -0.00000 3.13875 D105 0.02865 -0.00000 -0.00000 -0.00000 -0.00000 0.02865 D106 -3.13394 0.00000 -0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11940 -0.00000 -0.00000 0.00000 -0.00000 -3.11940 D108 0.00120 -0.00000 0.00000 0.00000 0.00000 0.00120 D109 3.14133 0.00000 -0.00000 -0.00000 -0.00000 3.14133 D110 -0.00129 -0.00000 -0.00000 0.00000 -0.00000 -0.00129 D111 0.00109 -0.00000 -0.00000 0.00000 -0.00000 0.00109 D112 -3.14153 -0.00000 -0.00000 0.00000 -0.00000 -3.14153 D113 -3.13827 -0.00000 0.00000 0.00000 0.00000 -3.13827 D114 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D115 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14157 0.00000 0.00000 -0.00000 0.00000 -3.14157 D117 -0.00453 -0.00000 -0.00000 -0.00000 -0.00000 -0.00453 D118 3.13423 0.00000 -0.00000 -0.00000 -0.00000 3.13423 D119 3.14144 -0.00000 0.00000 0.00000 0.00000 3.14144 D120 -0.00298 0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12265 0.00000 0.00000 -0.00000 0.00000 3.12265 D122 0.00187 0.00000 -0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 0.00000 0.00000 -0.00000 0.00000 -0.01617 D124 -3.13695 -0.00000 -0.00000 0.00000 -0.00000 -3.13695 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 0.000032 0.000004 NO Predicted change in Energy=-2.278941D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902570 8.103140 6.706889 2 9 0 -1.698130 11.030776 3.033324 3 9 0 2.321047 9.169918 -0.074340 4 8 0 1.177343 8.315334 4.492183 5 7 0 1.079677 11.286613 4.980816 6 7 0 2.365402 11.070303 5.325854 7 7 0 2.158761 13.024919 4.211949 8 7 0 -0.480472 7.326290 6.511771 9 7 0 3.576957 4.014973 12.028680 10 6 0 2.968351 12.140017 4.844461 11 6 0 0.977432 12.448238 4.315454 12 6 0 0.046920 10.313776 5.240815 13 6 0 0.063493 9.133604 4.239441 14 6 0 -1.258092 8.319204 4.395839 15 6 0 -1.262412 7.089521 3.487061 16 6 0 -1.427848 7.895333 5.824282 17 6 0 -2.170519 7.374853 8.072257 18 6 0 -0.877186 7.027852 7.795470 19 6 0 2.820680 4.525140 11.313138 20 6 0 0.069111 6.385340 8.712505 21 6 0 -0.209301 6.270906 10.078628 22 6 0 0.686417 5.659991 10.934119 23 6 0 1.889787 5.153214 10.432603 24 6 0 2.181290 5.264728 9.070411 25 6 0 1.275649 5.875384 8.223226 26 6 0 0.192690 9.629687 2.811838 27 6 0 1.221291 9.171729 1.994934 28 6 0 1.317607 9.628086 0.693555 29 6 0 0.423885 10.533477 0.153342 30 6 0 -0.604496 11.000363 0.960166 31 6 0 -0.698081 10.542390 2.259018 32 1 0 4.029019 12.289385 4.960832 33 1 0 0.037744 12.824090 3.946435 34 1 0 0.992101 7.854238 5.328241 35 1 0 -2.085124 8.974995 4.125267 36 1 0 -2.727355 7.232204 8.981978 37 1 0 -1.127447 6.672825 10.482552 38 1 0 0.464594 5.578197 11.988078 39 1 0 3.110551 4.872086 8.684010 40 1 0 1.494802 5.956495 7.169167 41 1 0 1.937707 8.464921 2.381622 42 1 0 0.534348 10.864940 -0.868187 43 1 0 -1.329094 11.713545 0.596353 44 1 0 -0.907551 10.831498 5.209368 45 1 0 0.199105 9.920984 6.243256 46 1 0 -0.411943 6.452174 3.721628 47 1 0 -2.177903 6.517992 3.627581 48 1 0 -1.197593 7.387348 2.442088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849413 0.000000 3 F 8.626080 5.410560 0.000000 4 O 4.647111 4.215477 4.784506 0.000000 5 N 5.382575 3.402116 5.619253 3.012773 0.000000 6 N 6.201842 4.665785 5.724991 3.113897 1.348677 7 N 7.487703 4.499041 5.767117 4.818911 2.185701 8 N 2.551103 5.225466 7.390827 2.793795 4.523498 9 N 9.328389 12.568392 13.214911 9.002780 10.430031 10 C 7.364287 5.127053 5.782308 4.237925 2.077012 11 C 6.297083 3.288114 5.641186 4.141509 1.342585 12 C 3.966834 2.903843 5.893296 2.414970 1.442428 13 C 3.993455 2.856098 4.868940 1.405029 2.493535 14 C 2.844635 3.066383 5.789339 2.437343 3.822679 15 C 3.752977 3.991143 5.463772 2.909517 5.033117 16 C 1.731180 4.206365 7.104402 2.955996 4.301151 17 C 1.711879 6.243378 9.474358 4.990953 5.951693 18 C 2.538391 6.274981 8.760768 4.097610 5.467050 19 C 8.171609 11.458545 12.308462 7.974431 9.425863 20 C 3.975452 7.546941 9.488610 4.771181 6.242533 21 C 4.688219 8.631876 10.857702 6.108260 7.266806 22 C 6.059643 9.846520 11.669523 6.985012 8.200935 23 C 6.749051 10.107830 11.256809 6.767213 8.246020 24 C 6.283984 9.205631 9.944672 5.592341 7.362162 25 C 4.971890 7.896614 8.988682 4.459114 6.311341 26 C 5.204076 2.363748 3.615427 2.349602 2.869951 27 C 6.352215 3.613493 2.343365 2.640378 3.661732 28 C 7.503035 4.066538 1.344051 4.021513 4.603034 29 C 7.740854 3.611724 2.347415 4.930862 4.929685 30 C 6.833731 2.344130 3.602713 4.781159 4.368525 31 C 5.531118 1.355791 4.055043 3.669335 3.335038 32 H 8.283736 6.172489 6.164511 4.913733 3.115215 33 H 6.209100 2.657631 5.893477 4.682457 2.125889 34 H 4.138972 4.753355 5.717079 0.972583 3.451024 35 H 2.844841 2.359733 6.090077 3.348652 4.011423 36 H 2.442387 7.132666 10.547890 6.047983 6.851351 37 H 4.410498 8.649186 11.383126 6.625286 7.511826 38 H 6.753079 10.704934 12.721981 8.011765 9.059031 39 H 7.106781 9.642776 9.787919 5.758877 7.680120 40 H 4.915146 7.283430 7.967256 3.582059 5.776796 41 H 6.501316 4.497515 2.583741 2.248332 3.931154 42 H 8.764800 4.498138 2.587584 5.970553 5.889485 43 H 7.269767 2.557575 4.499266 5.745220 5.020754 44 H 3.696837 2.323768 6.411105 3.345478 2.051449 45 H 3.624900 3.890347 6.706620 2.569303 2.057694 46 H 4.223825 4.805376 5.409689 2.567284 5.213663 47 H 3.538357 4.576958 6.401366 3.903287 5.931510 48 H 4.648423 3.724871 4.678760 3.271753 5.180287 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850055 6.687981 0.000000 9 N 9.806806 12.012148 7.606829 0.000000 10 C 1.318929 1.355934 6.151931 10.862769 0.000000 11 C 2.201379 1.318640 5.760524 11.720552 2.082932 12 C 2.440272 3.587302 3.289155 9.910156 3.467998 13 C 3.198419 4.419642 2.953940 9.960776 4.224070 14 C 4.643618 5.818286 2.463278 10.008215 5.715128 15 C 5.691118 6.889037 3.133107 10.287448 6.726767 16 C 4.971682 6.463438 1.301527 8.865654 6.189019 17 C 6.463255 8.097400 2.300812 7.744388 7.715791 18 C 5.740627 7.617310 1.376348 6.843749 7.044916 19 C 8.882230 11.095551 6.465073 1.159408 9.992594 20 C 6.220228 8.288887 2.455740 5.377791 7.515561 21 C 7.228567 9.254314 3.729590 4.819511 8.481771 22 C 7.971393 10.079560 4.867787 3.501338 9.180517 23 C 7.830521 10.036565 5.070830 2.586425 9.011441 24 C 6.910884 9.155639 4.228671 3.501590 8.108497 25 C 6.047273 8.245367 2.849240 4.820646 7.316209 26 C 3.621648 4.165735 4.410021 11.310547 4.258827 27 C 4.001075 4.543245 5.167539 11.524642 4.470207 28 C 4.963472 4.962369 6.510221 12.848998 5.124916 29 C 5.550906 5.068468 7.178685 13.908862 5.573318 30 C 5.280570 4.723189 6.658417 13.740169 5.399240 31 C 4.366818 4.258924 5.336342 12.503176 4.762315 32 H 2.094521 2.144691 6.882820 10.891498 1.077437 33 H 3.224369 2.146985 6.088948 12.467929 3.140519 34 H 3.497004 5.416931 1.961617 8.143545 4.744207 35 H 5.063488 5.866853 3.314896 10.914437 6.006015 36 H 7.350811 8.954488 3.340548 7.705669 8.581768 37 H 7.624261 9.511505 4.075868 5.620152 8.857417 38 H 8.840901 10.899176 5.825712 3.483120 10.017861 39 H 7.088749 9.347402 4.861809 3.484106 8.221021 40 H 5.505161 7.690813 2.492030 5.632028 6.768424 41 H 3.954674 4.918591 4.919573 10.749648 4.542481 42 H 6.462281 5.754303 8.247162 14.916726 6.339127 43 H 6.035830 5.192049 7.413523 14.629951 6.057749 44 H 3.283720 3.899770 3.763659 10.633853 4.107066 45 H 2.618283 4.195339 2.695618 8.930956 3.814375 46 H 5.622660 7.074596 2.924666 9.531967 6.711088 47 H 6.652014 7.841443 3.442843 10.486276 7.718282 48 H 5.880068 6.795567 4.132833 11.228179 6.761238 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439166 1.547847 0.000000 14 C 4.696057 2.528904 1.560222 0.000000 15 C 5.866770 3.896899 2.549975 1.529057 0.000000 16 C 5.365713 2.892100 2.503824 1.499645 2.477762 17 C 7.054247 4.644498 4.772262 3.903892 4.682958 18 C 6.703037 4.263512 4.238444 3.656525 4.326036 19 C 10.730359 8.836014 8.881284 8.881460 9.192125 20 C 7.544391 5.242683 5.249884 4.912729 5.438206 21 C 8.531233 6.309903 6.508883 6.131034 6.725171 22 C 9.485342 7.381083 7.567875 7.321314 7.829442 23 C 9.563958 7.548657 7.585124 7.508340 7.869320 24 C 8.698374 6.686870 6.541524 6.558262 6.809020 25 C 7.652583 5.486700 5.287330 5.200095 5.508824 26 C 3.289515 2.527678 1.516853 2.516186 3.004279 27 C 4.022411 3.635817 2.525820 3.555065 3.568027 28 C 4.602947 4.770994 3.793498 4.696201 4.572142 29 C 4.614749 5.106149 4.334252 5.072557 5.081153 30 C 3.982060 4.384028 3.832056 4.406773 4.702419 31 C 3.266272 3.081948 2.546909 3.134034 3.707946 32 H 3.123128 4.454047 5.119058 6.635894 7.563717 33 H 1.077243 2.824390 3.702189 4.709050 5.898026 34 H 4.704337 2.636349 1.919525 2.479705 3.009579 35 H 4.634527 2.753615 2.157486 1.089612 2.153875 36 H 7.918895 5.584710 5.822010 4.936899 5.688632 37 H 8.707411 6.489335 6.815438 6.306799 7.009190 38 H 10.311625 8.253830 8.534821 8.253658 8.805336 39 H 9.001809 7.131158 6.870174 7.025388 7.144795 40 H 7.110139 4.980041 4.552578 4.566418 4.737497 41 H 4.530855 3.894654 2.722372 3.780401 3.654379 42 H 5.438133 6.153152 5.413603 6.115846 6.037410 43 H 4.437516 5.042202 4.676268 5.095359 5.453644 44 H 2.639335 1.086296 2.183238 2.663894 4.134569 45 H 3.272495 1.087351 2.157227 2.846414 4.213054 46 H 6.183508 4.174979 2.772045 2.157853 1.088361 47 H 6.752564 4.686185 3.498521 2.163478 1.088354 48 H 5.818320 4.236233 2.805393 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715939 6.598199 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714136 3.015062 2.496367 3.708435 1.398893 22 C 5.964671 4.392389 3.763910 2.446757 2.417182 23 C 6.305755 5.195478 4.257332 1.427017 2.791368 24 C 5.521170 4.938338 3.753446 2.446555 2.417678 25 C 4.140534 3.761286 2.479084 3.709155 1.398278 26 C 3.835225 6.192015 5.722829 10.258403 6.734904 27 C 4.828151 7.187976 6.530394 10.534598 7.363236 28 C 6.071599 8.466955 7.874994 11.877492 8.739433 29 C 6.522905 8.911625 8.507898 12.899061 9.517992 30 C 5.829130 8.135023 7.910537 12.682444 9.047151 31 C 4.500064 6.781969 6.560210 11.426550 7.714735 32 H 7.059082 8.501050 7.732383 10.104225 8.038262 33 H 5.474205 7.182828 7.017731 11.440525 8.010862 34 H 2.470608 4.214451 3.203806 7.088412 3.803000 35 H 2.117625 4.259869 4.326762 9.774129 5.691203 36 H 3.478433 1.076107 2.207416 6.598727 2.934284 37 H 4.825375 2.718522 2.721963 4.570572 2.155799 38 H 6.851484 5.050291 4.634634 2.667511 3.396655 39 H 6.157527 5.876035 4.619403 2.667716 3.397220 40 H 3.756287 4.032603 2.677011 4.580308 2.144386 41 H 4.848021 7.102753 6.268856 9.801709 6.920722 42 H 7.580101 9.971387 9.579908 13.921388 10.586450 43 H 6.474546 8.684549 8.601583 13.555193 9.809009 44 H 3.044650 4.662576 4.599627 9.535505 5.744054 45 H 2.631687 3.929777 3.455139 7.854393 4.314495 46 H 2.745164 4.782458 4.140537 8.473154 5.014452 47 H 2.699101 4.526523 4.395807 9.382167 5.560856 48 H 3.427872 5.713628 5.374998 10.150580 6.475082 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421629 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015563 9.053934 8.999724 7.885249 6.674632 27 C 8.706749 9.619118 9.369612 8.139327 7.047019 28 C 10.083734 11.000606 10.733170 9.484543 8.413113 29 C 10.820432 11.834059 11.694414 10.505347 9.356621 30 C 10.279606 11.387089 11.407791 10.316695 9.085835 31 C 8.923608 10.050474 10.126587 9.085129 7.826131 32 H 8.965338 9.529009 9.243459 8.345570 7.704782 33 H 8.978254 10.028600 10.214832 9.380505 8.252749 34 H 5.149416 6.027772 5.844304 4.703570 3.518124 35 H 6.802449 8.064190 8.377853 7.511513 6.139679 36 H 2.909869 4.235157 5.267307 5.289006 4.294265 37 H 1.080595 2.125993 3.378670 3.863240 3.393426 38 H 2.140088 1.080150 2.152042 3.399719 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286571 9.087276 8.705631 7.418927 6.424046 42 H 11.894996 12.899963 12.734555 11.526080 10.397066 43 H 10.990441 12.148136 12.253610 11.212480 9.951784 44 H 6.707924 7.877689 8.206716 7.445638 6.197803 45 H 5.310362 6.355921 6.568156 5.796773 4.630994 46 H 6.362812 7.338528 7.212659 6.061714 4.842008 47 H 6.749255 7.894681 8.044691 7.085029 5.784455 48 H 7.780740 8.868363 8.852774 7.736733 6.467188 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390002 2.373276 2.711019 2.385951 1.380404 32 H 5.139026 5.138060 5.713485 6.260365 6.255907 33 H 3.393453 4.306841 4.736424 4.447872 3.557563 34 H 3.181755 3.591553 4.973209 5.854979 5.614919 35 H 2.709641 3.938199 4.876654 4.949766 4.038842 36 H 7.234999 8.256655 9.528899 9.938487 9.113453 37 H 8.326203 9.154276 10.513625 11.135702 10.472674 38 H 10.034535 10.646549 12.028943 12.830333 12.335222 39 H 8.101302 8.173126 9.470035 10.584981 10.536372 40 H 5.845867 6.097970 7.446176 8.444966 8.270391 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140641 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898798 4.197546 5.176108 5.236883 4.263342 45 H 3.443766 4.433338 5.668863 6.124763 5.451777 46 H 3.360043 3.611773 4.716671 5.485281 5.324357 47 H 3.995972 4.611115 5.522661 5.913016 5.448153 48 H 2.664149 3.038909 3.795327 4.214935 3.949903 31 32 33 34 35 31 C 0.000000 32 H 5.718152 0.000000 33 H 2.931718 4.152732 0.000000 34 H 4.416221 5.387799 5.245914 0.000000 35 H 2.804193 7.004719 4.399327 3.488920 0.000000 36 H 7.763599 9.348437 8.016960 5.250817 5.199752 37 H 9.098593 9.414047 9.050777 5.696942 6.828778 38 H 10.984062 10.350234 10.832968 7.057765 8.936615 39 H 9.377555 8.349968 9.753006 4.964096 8.038100 40 H 7.067442 7.169693 7.724823 2.691310 5.585029 41 H 3.358316 5.064823 5.006081 3.154310 4.414028 42 H 3.376734 6.944007 5.221634 6.904316 5.947109 43 H 2.129375 6.934669 3.784786 6.532454 4.530394 44 H 2.971873 5.153341 2.541458 3.533679 2.451236 45 H 4.131009 4.682112 3.705327 2.395314 3.255530 46 H 4.353270 7.438467 6.391718 2.553102 3.054028 47 H 4.500957 8.579767 6.691609 3.837542 2.508617 48 H 3.199580 7.595493 5.774710 3.652757 2.478190 36 37 38 39 40 36 H 0.000000 37 H 2.263699 0.000000 38 H 4.686248 2.449370 0.000000 39 H 6.303975 4.943485 4.291451 0.000000 40 H 4.768682 4.285771 4.942301 2.466037 0.000000 41 H 8.176008 8.844877 10.138404 7.348750 5.423003 42 H 10.993690 12.213708 13.901009 11.567005 9.466487 43 H 9.610216 11.098939 13.062588 11.485914 9.182587 44 H 5.522607 6.719329 8.685094 7.983287 5.777350 45 H 4.826417 5.502900 7.206474 6.318637 4.272390 46 H 5.800074 6.802259 8.358610 6.287280 3.970756 47 H 5.429692 6.936718 8.818385 7.499615 5.132920 48 H 6.718214 8.072455 9.857070 7.990510 5.625088 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657503 6.246348 4.715466 0.000000 45 H 4.478289 7.181647 6.118511 1.767101 0.000000 46 H 3.371591 6.436953 6.187934 4.651610 4.331816 47 H 4.720296 6.816465 6.074750 4.766778 4.906350 48 H 3.315860 5.104036 4.705317 4.427656 4.776919 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389121 0.0704132 0.0657428 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6405549678 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6007031263 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.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= 0.000008 -0.000014 0.000015 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1665. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2237 256. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1665. Iteration 1 A^-1*A deviation from orthogonality is 3.17D-15 for 2746 2630. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000092 0.000005715 0.000002215 2 9 0.000002839 0.000004293 0.000002027 3 9 -0.000002747 -0.000002378 -0.000001229 4 8 -0.000001047 -0.000001295 -0.000000642 5 7 0.000004733 -0.000001352 0.000000135 6 7 0.000004559 -0.000003615 -0.000000826 7 7 0.000007435 -0.000003015 -0.000000306 8 7 -0.000001504 0.000001225 0.000000320 9 7 -0.000003702 -0.000007384 -0.000003374 10 6 0.000006164 -0.000004747 -0.000001004 11 6 0.000006408 -0.000000942 0.000000397 12 6 0.000003147 0.000000583 0.000000613 13 6 0.000000253 0.000000773 0.000000371 14 6 -0.000001133 0.000003154 0.000001080 15 6 -0.000004008 0.000003385 0.000000812 16 6 -0.000000828 0.000003098 0.000001155 17 6 -0.000000278 0.000003985 0.000001513 18 6 -0.000001057 0.000001736 0.000000417 19 6 -0.000002934 -0.000006056 -0.000002403 20 6 -0.000001619 -0.000000257 -0.000000294 21 6 -0.000000865 -0.000000007 -0.000000152 22 6 -0.000001520 -0.000001819 -0.000000838 23 6 -0.000002773 -0.000003906 -0.000001964 24 6 -0.000003421 -0.000004184 -0.000002212 25 6 -0.000002934 -0.000002373 -0.000001266 26 6 0.000000177 0.000000811 0.000000415 27 6 -0.000001183 -0.000000868 -0.000000550 28 6 -0.000001357 -0.000000702 -0.000000461 29 6 -0.000000028 0.000001009 0.000000401 30 6 0.000001392 0.000002741 0.000001147 31 6 0.000001389 0.000002666 0.000001159 32 1 0.000006552 -0.000006649 -0.000001757 33 1 0.000006770 0.000000900 0.000001150 34 1 -0.000001343 -0.000001194 -0.000000630 35 1 -0.000000143 0.000004724 0.000001791 36 1 0.000000113 0.000004822 0.000001868 37 1 0.000000167 0.000001561 0.000000630 38 1 -0.000000771 -0.000001710 -0.000000724 39 1 -0.000004407 -0.000005846 -0.000002767 40 1 -0.000003501 -0.000002529 -0.000001372 41 1 -0.000002284 -0.000002237 -0.000001138 42 1 -0.000000177 0.000001055 0.000000405 43 1 0.000002410 0.000004142 0.000001899 44 1 0.000004029 0.000002355 0.000001409 45 1 0.000003121 0.000000061 0.000000384 46 1 -0.000005015 0.000001754 0.000000069 47 1 -0.000004965 0.000005026 0.000001314 48 1 -0.000004204 0.000003492 0.000000813 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007435 RMS 0.000002782 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 0.000000042 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= -9.09D-13 DEPred=-2.28D-11 R= 3.99D-02 Trust test= 3.99D-02 RLast= 9.64D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 ITU= -1 0 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-3.83462106D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18302830D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004598 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 0.00000 0.00000 -0.00000 -0.00000 3.27145 R2 3.23498 0.00000 0.00000 0.00000 0.00000 3.23498 R3 2.56207 0.00000 0.00000 0.00000 0.00000 2.56207 R4 2.53989 -0.00000 0.00000 -0.00000 -0.00000 2.53989 R5 2.65512 -0.00000 0.00000 -0.00000 -0.00000 2.65512 R6 1.83791 -0.00000 0.00000 0.00000 0.00000 1.83792 R7 2.54863 -0.00000 0.00000 0.00000 0.00000 2.54863 R8 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R9 2.72579 -0.00000 0.00000 -0.00000 -0.00000 2.72579 R10 2.49241 -0.00000 0.00000 -0.00000 -0.00000 2.49241 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49187 0.00000 0.00000 -0.00000 -0.00000 2.49187 R13 2.45953 -0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19096 -0.00000 0.00000 -0.00000 -0.00000 2.19096 R16 2.03606 0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92501 0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05480 -0.00000 0.00000 -0.00000 -0.00000 2.05480 R21 2.94839 -0.00000 0.00000 0.00000 0.00000 2.94839 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05907 0.00000 0.00000 -0.00000 -0.00000 2.05907 R26 2.05670 0.00000 0.00000 0.00000 0.00000 2.05670 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58397 0.00000 0.00000 0.00000 0.00000 2.58397 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69667 0.00000 0.00000 0.00000 0.00000 2.69667 R33 2.64352 0.00000 0.00000 -0.00000 -0.00000 2.64352 R34 2.64236 0.00000 0.00000 0.00000 0.00000 2.64236 R35 2.60987 0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64087 0.00000 0.00000 0.00000 0.00000 2.64087 R40 2.61221 -0.00000 0.00000 -0.00000 -0.00000 2.61221 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62874 0.00000 0.00000 0.00000 0.00000 2.62874 R44 2.62672 0.00000 0.00000 0.00000 0.00000 2.62672 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 -0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85433 -0.00000 0.00000 0.00000 0.00000 1.85433 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12737 0.00000 0.00000 0.00000 0.00000 2.12737 A5 2.23743 0.00000 0.00000 0.00000 0.00000 2.23743 A6 1.78478 0.00000 0.00000 -0.00000 -0.00000 1.78478 A7 1.78531 -0.00000 0.00000 -0.00000 -0.00000 1.78531 A8 1.95806 0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01154 0.00000 0.00000 0.00000 0.00000 2.01154 A10 2.12122 -0.00000 0.00000 0.00000 0.00000 2.12122 A11 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 -0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13894 0.00000 0.00000 -0.00000 -0.00000 2.13894 A14 2.21680 0.00000 0.00000 0.00000 0.00000 2.21680 A15 1.97138 0.00000 0.00000 0.00000 0.00000 1.97138 A16 1.87805 0.00000 0.00000 0.00000 0.00000 1.87805 A17 1.88557 -0.00000 0.00000 -0.00000 -0.00000 1.88557 A18 1.93271 -0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89845 0.00000 0.00000 0.00000 0.00000 1.89846 A21 1.91363 0.00000 0.00000 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D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12265 -0.00000 0.00000 -0.00000 -0.00000 3.12265 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13695 -0.00000 0.00000 0.00000 0.00000 -3.13695 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 0.000046 0.000004 NO Predicted change in Energy=-2.584712D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902550 8.103186 6.706906 2 9 0 -1.698150 11.030757 3.033299 3 9 0 2.321074 9.169924 -0.074322 4 8 0 1.177349 8.315362 4.492200 5 7 0 1.079650 11.286633 4.980823 6 7 0 2.365366 11.070345 5.325909 7 7 0 2.158742 13.024932 4.211951 8 7 0 -0.480471 7.326282 6.511767 9 7 0 3.576947 4.014911 12.028649 10 6 0 2.968319 12.140053 4.844510 11 6 0 0.977416 12.448242 4.315431 12 6 0 0.046894 10.313792 5.240810 13 6 0 0.063489 9.133615 4.239444 14 6 0 -1.258086 8.319199 4.395838 15 6 0 -1.262383 7.089509 3.487069 16 6 0 -1.427844 7.895338 5.824284 17 6 0 -2.170499 7.374897 8.072273 18 6 0 -0.877178 7.027865 7.795474 19 6 0 2.820673 4.525092 11.313113 20 6 0 0.069117 6.385340 8.712502 21 6 0 -0.209264 6.270957 10.078636 22 6 0 0.686450 5.660028 10.934121 23 6 0 1.889784 5.153183 10.432586 24 6 0 2.181256 5.264646 9.070382 25 6 0 1.275619 5.875318 8.223204 26 6 0 0.192690 9.629690 2.811837 27 6 0 1.221303 9.171738 1.994944 28 6 0 1.317623 9.628086 0.693563 29 6 0 0.423892 10.533461 0.153335 30 6 0 -0.604501 11.000341 0.960148 31 6 0 -0.698089 10.542376 2.259004 32 1 0 4.028982 12.289434 4.960914 33 1 0 0.037736 12.824076 3.946372 34 1 0 0.992102 7.854258 5.328252 35 1 0 -2.085125 8.974978 4.125256 36 1 0 -2.727328 7.232266 8.982001 37 1 0 -1.127381 6.672930 10.482573 38 1 0 0.464653 5.578274 11.988088 39 1 0 3.110490 4.871952 8.683968 40 1 0 1.494746 5.956390 7.169138 41 1 0 1.937725 8.464943 2.381643 42 1 0 0.534358 10.864917 -0.868195 43 1 0 -1.329105 11.713510 0.596325 44 1 0 -0.907580 10.831508 5.209347 45 1 0 0.199068 9.921006 6.243255 46 1 0 -0.411910 6.452174 3.721649 47 1 0 -2.177869 6.517971 3.627586 48 1 0 -1.197558 7.387329 2.442094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849396 0.000000 3 F 8.626078 5.410560 0.000000 4 O 4.647098 4.215478 4.784506 0.000000 5 N 5.382529 3.402131 5.619260 3.012765 0.000000 6 N 6.201784 4.665810 5.725037 3.113902 1.348677 7 N 7.487661 4.499063 5.767111 4.818892 2.185701 8 N 2.551103 5.225478 7.390821 2.793796 4.523510 9 N 9.328388 12.568416 13.214889 9.002778 10.430066 10 C 7.364233 5.127081 5.782344 4.237919 2.077012 11 C 6.297047 3.288127 5.641163 4.141488 1.342585 12 C 3.966792 2.903846 5.893298 2.414968 1.442428 13 C 3.993438 2.856100 4.868940 1.405029 2.493534 14 C 2.844637 3.066385 5.789339 2.437344 3.822680 15 C 3.753004 3.991145 5.463771 2.909518 5.033117 16 C 1.731179 4.206366 7.104400 2.955993 4.301144 17 C 1.711879 6.243372 9.474352 4.990940 5.951656 18 C 2.538391 6.274986 8.760760 4.097602 5.467041 19 C 8.171608 11.458567 12.308441 7.974429 9.425895 20 C 3.975452 7.546952 9.488598 4.771175 6.242538 21 C 4.688221 8.631874 10.857678 6.108237 7.266774 22 C 6.059644 9.846524 11.669497 6.984993 8.200917 23 C 6.749050 10.107849 11.256791 6.767210 8.246045 24 C 6.283981 9.205662 9.944665 5.592357 7.362225 25 C 4.971887 7.896643 8.988679 4.459133 6.311400 26 C 5.204065 2.363749 3.615427 2.349602 2.869958 27 C 6.352209 3.613494 2.343365 2.640379 3.661737 28 C 7.503031 4.066538 1.344051 4.021513 4.603044 29 C 7.740849 3.611724 2.347415 4.930862 4.929698 30 C 6.833723 2.344130 3.602712 4.781159 4.368542 31 C 5.531106 1.355791 4.055043 3.669335 3.335052 32 H 8.283677 6.172520 6.164567 4.913731 3.115215 33 H 6.209076 2.657629 5.893423 4.682429 2.125889 34 H 4.138957 4.753358 5.717075 0.972583 3.451025 35 H 2.844842 2.359735 6.090077 3.348653 4.011427 36 H 2.442388 7.132657 10.547884 6.047968 6.851306 37 H 4.410501 8.649169 11.383095 6.625250 7.511757 38 H 6.753082 10.704930 12.721949 8.011737 9.058993 39 H 7.106778 9.642819 9.787920 5.758909 7.680217 40 H 4.915140 7.283471 7.967266 3.582107 5.776895 41 H 6.501311 4.497515 2.583741 2.248332 3.931154 42 H 8.764797 4.498138 2.587583 5.970553 5.889499 43 H 7.269758 2.557575 4.499266 5.745221 5.020772 44 H 3.696800 2.323766 6.411101 3.345478 2.051450 45 H 3.624842 3.890347 6.706624 2.569304 2.057692 46 H 4.223848 4.805378 5.409692 2.567287 5.213661 47 H 3.538401 4.576958 6.401364 3.903288 5.931511 48 H 4.648448 3.724874 4.678757 3.271751 5.180289 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850057 6.687990 0.000000 9 N 9.806824 12.012183 7.606826 0.000000 10 C 1.318929 1.355934 6.151934 10.862790 0.000000 11 C 2.201380 1.318640 5.760538 11.720596 2.082932 12 C 2.440272 3.587302 3.289173 9.910194 3.467998 13 C 3.198431 4.419637 2.953946 9.960785 4.224075 14 C 4.643624 5.818286 2.463276 10.008209 5.715132 15 C 5.691129 6.889035 3.133089 10.287412 6.726774 16 C 4.971668 6.463432 1.301527 8.865652 6.189008 17 C 6.463197 8.097364 2.300812 7.744388 7.715738 18 C 5.740599 7.617300 1.376347 6.843748 7.044891 19 C 8.882243 11.095581 6.465071 1.159408 9.992609 20 C 6.220213 8.288889 2.455739 5.377791 7.515548 21 C 7.228503 9.254276 3.729587 4.819511 8.481709 22 C 7.971344 10.079535 4.867784 3.501339 9.180469 23 C 7.830526 10.036587 5.070828 2.586426 9.011447 24 C 6.910942 9.155703 4.228670 3.501590 8.108556 25 C 6.047328 8.245426 2.849240 4.820646 7.316264 26 C 3.621679 4.165735 4.410024 11.310551 4.258850 27 C 4.001114 4.543238 5.167537 11.524633 4.470233 28 C 4.963517 4.962368 6.510218 12.848987 5.124953 29 C 5.550953 5.068481 7.178685 13.908858 5.573363 30 C 5.280613 4.723209 6.658420 13.740176 5.399283 31 C 4.366853 4.258940 5.336348 12.503188 4.762348 32 H 2.094521 2.144691 6.882818 10.891508 1.077437 33 H 3.224369 2.146985 6.088967 12.467983 3.140519 34 H 3.497009 5.416923 1.961616 8.143545 4.744205 35 H 5.063497 5.866861 3.314898 10.914438 6.006025 36 H 7.350740 8.954442 3.340548 7.705669 8.581701 37 H 7.624154 9.511426 4.075863 5.620153 8.857310 38 H 8.840825 10.899127 5.825709 3.483120 10.017784 39 H 7.088854 9.347505 4.861810 3.484106 8.221128 40 H 5.505271 7.690912 2.492032 5.632029 6.768530 41 H 3.954706 4.918575 4.919568 10.749631 4.542497 42 H 6.462330 5.754318 8.247161 14.916720 6.339175 43 H 6.035871 5.192077 7.413528 14.629963 6.057795 44 H 3.283718 3.899774 3.763685 10.633901 4.107066 45 H 2.618272 4.195340 2.695638 8.931003 3.814369 46 H 5.622669 7.074588 2.924641 9.531919 6.711090 47 H 6.652022 7.841443 3.442823 10.486233 7.718288 48 H 5.880086 6.795565 4.132817 11.228140 6.761251 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439155 1.547846 0.000000 14 C 4.696055 2.528904 1.560223 0.000000 15 C 5.866763 3.896898 2.549975 1.529057 0.000000 16 C 5.365711 2.892095 2.503822 1.499645 2.477763 17 C 7.054223 4.644471 4.772250 3.903893 4.682971 18 C 6.703037 4.263511 4.238441 3.656523 4.326029 19 C 10.730399 8.836049 8.881292 8.881454 9.192091 20 C 7.544404 5.242698 5.249885 4.912725 5.438188 21 C 8.531213 6.309888 6.508868 6.131029 6.725164 22 C 9.485334 7.381080 7.567865 7.321309 7.829428 23 C 9.563990 7.548687 7.585131 7.508334 7.869290 24 C 8.698440 6.686928 6.541546 6.558258 6.808977 25 C 7.652644 5.486757 5.287354 5.200092 5.508783 26 C 3.289503 2.527679 1.516853 2.516187 3.004279 27 C 4.022390 3.635818 2.525820 3.555065 3.568027 28 C 4.602929 4.770996 3.793498 4.696201 4.572142 29 C 4.614740 5.106152 4.334252 5.072557 5.081153 30 C 3.982060 4.384031 3.832056 4.406774 4.702419 31 C 3.266272 3.081951 2.546910 3.134034 3.707946 32 H 3.123128 4.454046 5.119067 6.635900 7.563728 33 H 1.077244 2.824389 3.702169 4.709043 5.898010 34 H 4.704330 2.636356 1.919526 2.479701 3.009568 35 H 4.634532 2.753614 2.157487 1.089612 2.153875 36 H 7.918864 5.584677 5.821996 4.936901 5.688648 37 H 8.707355 6.489289 6.815409 6.306792 7.009196 38 H 10.311598 8.253812 8.534803 8.253652 8.805328 39 H 9.001905 7.131240 6.870210 7.025385 7.144742 40 H 7.110233 4.980128 4.552621 4.566415 4.737441 41 H 4.530829 3.894654 2.722372 3.780402 3.654378 42 H 5.438125 6.153154 5.413603 6.115847 6.037410 43 H 4.437525 5.042205 4.676269 5.095359 5.453644 44 H 2.639341 1.086296 2.183238 2.663897 4.134572 45 H 3.272499 1.087351 2.157226 2.846408 4.213048 46 H 6.183497 4.174979 2.772047 2.157853 1.088361 47 H 6.752560 4.686184 3.498521 2.163477 1.088354 48 H 5.818311 4.236232 2.805391 2.165446 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715938 6.598199 5.684343 0.000000 20 C 3.586473 2.530809 1.466033 4.218384 0.000000 21 C 4.714134 3.015065 2.496367 3.708436 1.398893 22 C 5.964670 4.392392 3.763910 2.446757 2.417182 23 C 6.305753 5.195478 4.257332 1.427018 2.791367 24 C 5.521168 4.938335 3.753445 2.446555 2.417678 25 C 4.140533 3.761283 2.479083 3.709156 1.398279 26 C 3.835224 6.192006 5.722826 10.258406 6.734903 27 C 4.828149 7.187969 6.530387 10.534590 7.363229 28 C 6.071598 8.466949 7.874988 11.877481 8.739426 29 C 6.522904 8.911620 8.507894 12.899058 9.517989 30 C 5.829130 8.135018 7.910537 12.682450 9.047153 31 C 4.500064 6.781962 6.560210 11.426560 7.714739 32 H 7.059068 8.500988 7.732350 10.104229 8.038238 33 H 5.474206 7.182820 7.017742 11.440574 8.010886 34 H 2.470601 4.214437 3.203797 7.088411 3.802995 35 H 2.117626 4.259870 4.326764 9.774131 5.691205 36 H 3.478434 1.076107 2.207416 6.598727 2.934283 37 H 4.825372 2.718528 2.721963 4.570573 2.155798 38 H 6.851482 5.050295 4.634634 2.667511 3.396655 39 H 6.157526 5.876032 4.619402 2.667716 3.397220 40 H 3.756286 4.032597 2.677009 4.580308 2.144385 41 H 4.848019 7.102745 6.268847 9.801693 6.920710 42 H 7.580100 9.971382 9.579904 13.921382 10.586445 43 H 6.474546 8.684544 8.601584 13.555204 9.809014 44 H 3.044654 4.662560 4.599639 9.535550 5.744079 45 H 2.631675 3.929736 3.455134 7.854436 4.314511 46 H 2.745162 4.782466 4.140524 8.473108 5.014426 47 H 2.699103 4.526547 4.395803 9.382128 5.560837 48 H 3.427872 5.713640 5.374991 10.150544 6.475064 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782773 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015548 9.053922 8.999726 7.885264 6.674649 27 C 8.706729 9.619099 9.369603 8.139331 7.047026 28 C 10.083714 11.000586 10.733159 9.484544 8.413117 29 C 10.820417 11.834045 11.694410 10.505354 9.356630 30 C 10.279596 11.387081 11.407795 10.316712 9.085852 31 C 8.923599 10.050469 10.126596 9.085150 7.826151 32 H 8.965259 9.528943 9.243454 8.345626 7.704832 33 H 8.978253 10.028611 10.214874 9.380573 8.252811 34 H 5.149395 6.027755 5.844302 4.703586 3.518144 35 H 6.802450 8.064191 8.377854 7.511515 6.139681 36 H 2.909875 4.235161 5.267306 5.289002 4.294260 37 H 1.080595 2.125994 3.378671 3.863241 3.393426 38 H 2.140089 1.080150 2.152043 3.399720 3.862674 39 H 3.863040 3.400032 2.151018 1.080278 2.141447 40 H 3.386411 3.862158 3.383976 2.136478 1.079651 41 H 8.286546 9.087250 8.705616 7.418925 6.424048 42 H 11.894980 12.899948 12.734549 11.526085 10.397073 43 H 10.990434 12.148133 12.253619 11.212499 9.951802 44 H 6.707924 7.877701 8.206756 7.445701 6.197864 45 H 5.310343 6.355919 6.568193 5.796845 4.631065 46 H 6.362797 7.338503 7.212617 6.061656 4.841954 47 H 6.749257 7.894672 8.044656 7.084973 5.784402 48 H 7.780731 8.868346 8.852742 7.736690 6.467149 26 27 28 29 30 26 C 0.000000 27 C 1.391072 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390003 2.373276 2.711019 2.385951 1.380404 32 H 5.139057 5.138099 5.713539 6.260425 6.255961 33 H 3.393417 4.306794 4.736373 4.447827 3.557529 34 H 3.181755 3.591550 4.973206 5.854977 5.614918 35 H 2.709642 3.938199 4.876655 4.949767 4.038843 36 H 7.234989 8.256646 9.528892 9.938481 9.113446 37 H 8.326176 9.154245 10.513596 11.135677 10.472653 38 H 10.034516 10.646522 12.028917 12.830312 12.335208 39 H 8.101330 8.173141 9.470046 10.584998 10.536399 40 H 5.845900 6.097993 7.446194 8.444986 8.270419 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898795 4.197543 5.176105 5.236880 4.263338 45 H 3.443767 4.433341 5.668867 6.124767 5.451780 46 H 3.360046 3.611776 4.716674 5.485283 5.324359 47 H 3.995972 4.611114 5.522660 5.913014 5.448151 48 H 2.664147 3.038906 3.795325 4.214934 3.949903 31 32 33 34 35 31 C 0.000000 32 H 5.718192 0.000000 33 H 2.931689 4.152732 0.000000 34 H 4.416221 5.387798 5.245903 0.000000 35 H 2.804194 7.004731 4.399329 3.488917 0.000000 36 H 7.763590 9.348359 8.016949 5.250801 5.199754 37 H 9.098571 9.413921 9.050746 5.696908 6.828776 38 H 10.984050 10.350135 10.832963 7.057742 8.936615 39 H 9.377587 8.350078 9.753097 4.964126 8.038103 40 H 7.067475 7.169801 7.724908 2.691359 5.585031 41 H 3.358316 5.064852 5.006034 3.154306 4.414029 42 H 3.376734 6.944073 5.221589 6.904315 5.947110 43 H 2.129375 6.934726 3.784763 6.532455 4.530395 44 H 2.971870 5.153340 2.541467 3.533688 2.451239 45 H 4.131011 4.682103 3.705335 2.395325 3.255523 46 H 4.353273 7.438474 6.391699 2.553088 3.054028 47 H 4.500956 8.579776 6.691598 3.837531 2.508617 48 H 3.199580 7.595512 5.774688 3.652744 2.478192 36 37 38 39 40 36 H 0.000000 37 H 2.263715 0.000000 38 H 4.686256 2.449371 0.000000 39 H 6.303969 4.943486 4.291451 0.000000 40 H 4.768673 4.285771 4.942301 2.466038 0.000000 41 H 8.175998 8.844843 10.138372 7.348759 5.423023 42 H 10.993685 12.213684 13.900988 11.567018 9.466504 43 H 9.610210 11.098921 13.062578 11.485943 9.182616 44 H 5.522585 6.719300 8.685092 7.983369 5.777432 45 H 4.826370 5.502843 7.206453 6.318735 4.272496 46 H 5.800087 6.802258 8.358592 6.287210 3.970682 47 H 5.429722 6.936742 8.818387 7.499542 5.132842 48 H 6.718230 8.072458 9.857059 7.990455 5.625035 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517424 0.000000 44 H 4.657500 6.246345 4.715463 0.000000 45 H 4.478292 7.181651 6.118513 1.767102 0.000000 46 H 3.371593 6.436956 6.187936 4.651613 4.331811 47 H 4.720296 6.816463 6.074748 4.766782 4.906343 48 H 3.315857 5.104035 4.705317 4.427657 4.776914 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389121 0.0704130 0.0657430 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6404377834 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6005859444 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= -0.000011 0.000019 -0.000021 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1665. Iteration 1 A*A^-1 deviation from orthogonality is 4.34D-15 for 1270 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1665. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2722 400. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000099 0.000005626 0.000002178 2 9 0.000002929 0.000004219 0.000001994 3 9 -0.000002701 -0.000002405 -0.000001268 4 8 -0.000001043 -0.000001312 -0.000000709 5 7 0.000004786 -0.000001180 0.000000204 6 7 0.000004514 -0.000003770 -0.000001067 7 7 0.000007393 -0.000002991 -0.000000171 8 7 -0.000001473 0.000001279 0.000000277 9 7 -0.000003595 -0.000007420 -0.000003282 10 6 0.000006219 -0.000004663 -0.000001013 11 6 0.000006359 -0.000001047 0.000000375 12 6 0.000003128 0.000000645 0.000000619 13 6 0.000000236 0.000000685 0.000000294 14 6 -0.000001136 0.000003224 0.000001065 15 6 -0.000004024 0.000003342 0.000000792 16 6 -0.000000849 0.000003160 0.000001086 17 6 -0.000000303 0.000003957 0.000001464 18 6 -0.000001088 0.000001752 0.000000570 19 6 -0.000003369 -0.000005804 -0.000002782 20 6 -0.000001600 -0.000000265 -0.000000302 21 6 -0.000000867 -0.000000073 -0.000000091 22 6 -0.000001286 -0.000001948 -0.000000918 23 6 -0.000002619 -0.000003985 -0.000001872 24 6 -0.000003395 -0.000004214 -0.000001865 25 6 -0.000002906 -0.000002333 -0.000001250 26 6 0.000000139 0.000000909 0.000000354 27 6 -0.000001286 -0.000000829 -0.000000452 28 6 -0.000001305 -0.000000751 -0.000000402 29 6 -0.000000079 0.000001042 0.000000368 30 6 0.000001368 0.000002742 0.000001236 31 6 0.000001421 0.000002642 0.000001264 32 1 0.000006557 -0.000006660 -0.000001767 33 1 0.000006820 0.000000898 0.000001192 34 1 -0.000001285 -0.000001216 -0.000000549 35 1 -0.000000131 0.000004748 0.000001812 36 1 0.000000110 0.000004832 0.000001852 37 1 0.000000133 0.000001511 0.000000611 38 1 -0.000000807 -0.000001725 -0.000000780 39 1 -0.000004435 -0.000005783 -0.000002782 40 1 -0.000003486 -0.000002492 -0.000001416 41 1 -0.000002280 -0.000002258 -0.000001157 42 1 -0.000000176 0.000001071 0.000000375 43 1 0.000002424 0.000004149 0.000001894 44 1 0.000004028 0.000002330 0.000001369 45 1 0.000003087 0.000000081 0.000000432 46 1 -0.000005024 0.000001764 0.000000060 47 1 -0.000004974 0.000005010 0.000001316 48 1 -0.000004225 0.000003504 0.000000838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007420 RMS 0.000002781 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 0.000000049 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= 1.82D-11 DEPred=-2.58D-11 R=-7.04D-01 Trust test=-7.04D-01 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 ITU= 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-6.50114911D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45077 0.54923 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002618 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27145 -0.00000 0.00000 0.00000 0.00000 3.27146 R2 3.23498 -0.00000 -0.00000 -0.00000 -0.00000 3.23498 R3 2.56207 -0.00000 -0.00000 -0.00000 -0.00000 2.56207 R4 2.53989 0.00000 0.00000 -0.00000 0.00000 2.53989 R5 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R6 1.83792 0.00000 -0.00000 0.00000 -0.00000 1.83792 R7 2.54863 -0.00000 -0.00000 -0.00000 -0.00000 2.54863 R8 2.53712 -0.00000 -0.00000 0.00000 -0.00000 2.53712 R9 2.72579 0.00000 0.00000 -0.00000 0.00000 2.72579 R10 2.49241 0.00000 0.00000 -0.00000 0.00000 2.49241 R11 2.56234 -0.00000 -0.00000 0.00000 -0.00000 2.56234 R12 2.49187 0.00000 0.00000 0.00000 0.00000 2.49187 R13 2.45953 -0.00000 -0.00000 -0.00000 -0.00000 2.45953 R14 2.60092 0.00000 0.00000 -0.00000 0.00000 2.60092 R15 2.19096 0.00000 0.00000 -0.00000 0.00000 2.19096 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03570 -0.00000 -0.00000 0.00000 -0.00000 2.03570 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 -0.00000 0.00000 0.00000 2.05280 R20 2.05480 0.00000 0.00000 -0.00000 -0.00000 2.05480 R21 2.94839 -0.00000 -0.00000 -0.00000 -0.00000 2.94839 R22 2.86644 -0.00000 -0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 -0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05907 0.00000 0.00000 0.00000 0.00000 2.05907 R26 2.05670 -0.00000 -0.00000 0.00000 -0.00000 2.05670 R27 2.05669 0.00000 0.00000 -0.00000 0.00000 2.05669 R28 2.05700 -0.00000 -0.00000 0.00000 -0.00000 2.05700 R29 2.58397 0.00000 -0.00000 0.00000 0.00000 2.58397 R30 2.03355 -0.00000 -0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 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0.00095 D98 -3.13370 -0.00000 -0.00000 -0.00000 -0.00000 -3.13370 D99 3.14001 0.00000 0.00000 0.00000 0.00000 3.14001 D100 0.00536 -0.00000 0.00000 -0.00000 0.00000 0.00536 D101 3.13376 -0.00000 0.00000 -0.00000 0.00000 3.13376 D102 -0.00917 0.00000 0.00000 0.00000 0.00000 -0.00917 D103 -0.00150 -0.00000 -0.00000 0.00000 -0.00000 -0.00150 D104 3.13876 0.00000 -0.00000 0.00000 -0.00000 3.13876 D105 0.02865 -0.00000 -0.00000 -0.00000 -0.00000 0.02865 D106 -3.13394 0.00000 -0.00000 0.00000 -0.00000 -3.13394 D107 -3.11940 -0.00000 -0.00000 -0.00000 -0.00000 -3.11940 D108 0.00120 -0.00000 0.00000 0.00000 0.00000 0.00120 D109 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D110 -0.00129 0.00000 -0.00000 -0.00000 -0.00000 -0.00129 D111 0.00109 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D112 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D113 -3.13827 -0.00000 0.00000 -0.00000 0.00000 -3.13827 D114 -0.00100 -0.00000 -0.00000 0.00000 0.00000 -0.00100 D115 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D117 -0.00453 -0.00000 -0.00000 -0.00000 -0.00000 -0.00453 D118 3.13423 -0.00000 -0.00000 0.00000 -0.00000 3.13423 D119 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D120 -0.00298 -0.00000 -0.00000 0.00000 0.00000 -0.00298 D121 3.12265 0.00000 0.00000 0.00000 0.00000 3.12265 D122 0.00187 0.00000 -0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 0.00000 0.00000 0.00000 0.00000 -0.01617 D124 -3.13695 0.00000 -0.00000 -0.00000 -0.00000 -3.13695 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.799527D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902562 8.103160 6.706897 2 9 0 -1.698140 11.030768 3.033312 3 9 0 2.321058 9.169921 -0.074332 4 8 0 1.177345 8.315347 4.492190 5 7 0 1.079666 11.286621 4.980820 6 7 0 2.365386 11.070320 5.325881 7 7 0 2.158756 13.024923 4.211951 8 7 0 -0.480472 7.326287 6.511769 9 7 0 3.576954 4.014948 12.028666 10 6 0 2.968338 12.140030 4.844486 11 6 0 0.977427 12.448239 4.315444 12 6 0 0.046907 10.313784 5.240813 13 6 0 0.063490 9.133609 4.239442 14 6 0 -1.258090 8.319202 4.395838 15 6 0 -1.262399 7.089516 3.487065 16 6 0 -1.427847 7.895335 5.824283 17 6 0 -2.170510 7.374872 8.072264 18 6 0 -0.877183 7.027858 7.795471 19 6 0 2.820678 4.525120 11.313126 20 6 0 0.069114 6.385340 8.712503 21 6 0 -0.209285 6.270927 10.078631 22 6 0 0.686431 5.660007 10.934120 23 6 0 1.889786 5.153201 10.432596 24 6 0 2.181276 5.264694 9.070398 25 6 0 1.275637 5.875356 8.223216 26 6 0 0.192689 9.629689 2.811837 27 6 0 1.221296 9.171733 1.994938 28 6 0 1.317613 9.628087 0.693559 29 6 0 0.423887 10.533470 0.153339 30 6 0 -0.604499 11.000353 0.960158 31 6 0 -0.698085 10.542384 2.259012 32 1 0 4.029004 12.289403 4.960873 33 1 0 0.037744 12.824083 3.946405 34 1 0 0.992101 7.854247 5.328246 35 1 0 -2.085126 8.974987 4.125262 36 1 0 -2.727344 7.232232 8.981988 37 1 0 -1.127419 6.672869 10.482561 38 1 0 0.464619 5.578229 11.988082 39 1 0 3.110526 4.872030 8.683991 40 1 0 1.494778 5.956451 7.169154 41 1 0 1.937714 8.464931 2.381631 42 1 0 0.534352 10.864930 -0.868191 43 1 0 -1.329100 11.713529 0.596340 44 1 0 -0.907564 10.831504 5.209358 45 1 0 0.199087 9.920994 6.243255 46 1 0 -0.411928 6.452174 3.721637 47 1 0 -2.177888 6.517983 3.627583 48 1 0 -1.197577 7.387340 2.442091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849406 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647105 4.215477 4.784506 0.000000 5 N 5.382555 3.402124 5.619256 3.012768 0.000000 6 N 6.201815 4.665798 5.725013 3.113898 1.348677 7 N 7.487685 4.499054 5.767114 4.818901 2.185701 8 N 2.551103 5.225472 7.390824 2.793796 4.523503 9 N 9.328389 12.568402 13.214900 9.002779 10.430044 10 C 7.364262 5.127068 5.782326 4.237921 2.077012 11 C 6.297068 3.288122 5.641174 4.141498 1.342585 12 C 3.966815 2.903845 5.893297 2.414969 1.442428 13 C 3.993447 2.856099 4.868940 1.405029 2.493534 14 C 2.844636 3.066384 5.789339 2.437343 3.822680 15 C 3.752989 3.991144 5.463771 2.909517 5.033117 16 C 1.731180 4.206366 7.104401 2.955995 4.301147 17 C 1.711879 6.243376 9.474355 4.990947 5.951676 18 C 2.538391 6.274984 8.760764 4.097607 5.467045 19 C 8.171609 11.458555 12.308452 7.974430 9.425875 20 C 3.975452 7.546946 9.488604 4.771179 6.242534 21 C 4.688220 8.631876 10.857691 6.108250 7.266791 22 C 6.059644 9.846523 11.669512 6.985004 8.200927 23 C 6.749051 10.107838 11.256800 6.767212 8.246029 24 C 6.283983 9.205644 9.944668 5.592348 7.362187 25 C 4.971889 7.896627 8.988680 4.459122 6.311365 26 C 5.204071 2.363748 3.615427 2.349602 2.869954 27 C 6.352212 3.613493 2.343365 2.640378 3.661734 28 C 7.503033 4.066538 1.344051 4.021512 4.603039 29 C 7.740852 3.611724 2.347415 4.930862 4.929692 30 C 6.833727 2.344130 3.602713 4.781159 4.368534 31 C 5.531113 1.355791 4.055043 3.669335 3.335045 32 H 8.283709 6.172506 6.164539 4.913731 3.115215 33 H 6.209092 2.657632 5.893450 4.682443 2.125889 34 H 4.138965 4.753357 5.717077 0.972583 3.451024 35 H 2.844842 2.359734 6.090077 3.348653 4.011426 36 H 2.442388 7.132662 10.547887 6.047976 6.851331 37 H 4.410499 8.649179 11.383112 6.625271 7.511796 38 H 6.753081 10.704933 12.721967 8.011753 9.059014 39 H 7.106780 9.642795 9.787919 5.758890 7.680160 40 H 4.915144 7.283447 7.967259 3.582079 5.776836 41 H 6.501313 4.497515 2.583741 2.248332 3.931153 42 H 8.764799 4.498138 2.587584 5.970553 5.889492 43 H 7.269763 2.557575 4.499266 5.745220 5.020764 44 H 3.696823 2.323766 6.411102 3.345478 2.051449 45 H 3.624873 3.890347 6.706622 2.569304 2.057693 46 H 4.223835 4.805377 5.409690 2.567285 5.213662 47 H 3.538377 4.576958 6.401364 3.903287 5.931511 48 H 4.648434 3.724872 4.678758 3.271752 5.180288 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850054 6.687984 0.000000 9 N 9.806810 12.012159 7.606828 0.000000 10 C 1.318929 1.355934 6.151931 10.862773 0.000000 11 C 2.201379 1.318640 5.760530 11.720569 2.082932 12 C 2.440272 3.587302 3.289163 9.910173 3.467998 13 C 3.198425 4.419640 2.953942 9.960780 4.224072 14 C 4.643620 5.818287 2.463277 10.008213 5.715130 15 C 5.691122 6.889036 3.133099 10.287432 6.726770 16 C 4.971674 6.463436 1.301527 8.865653 6.189013 17 C 6.463228 8.097384 2.300812 7.744389 7.715766 18 C 5.740613 7.617305 1.376347 6.843749 7.044903 19 C 8.882232 11.095561 6.465072 1.159408 9.992596 20 C 6.220218 8.288886 2.455740 5.377791 7.515552 21 C 7.228536 9.254297 3.729589 4.819511 8.481742 22 C 7.971369 10.079547 4.867786 3.501339 9.180493 23 C 7.830519 10.036571 5.070829 2.586426 9.011439 24 C 6.910905 9.155663 4.228670 3.501590 8.108518 25 C 6.047293 8.245389 2.849240 4.820646 7.316229 26 C 3.621663 4.165735 4.410023 11.310548 4.258838 27 C 4.001094 4.543242 5.167538 11.524637 4.470220 28 C 4.963494 4.962369 6.510220 12.848993 5.124934 29 C 5.550929 5.068475 7.178685 13.908859 5.573341 30 C 5.280592 4.723200 6.658418 13.740172 5.399263 31 C 4.366836 4.258933 5.336345 12.503181 4.762333 32 H 2.094521 2.144691 6.882817 10.891495 1.077437 33 H 3.224369 2.146985 6.088957 12.467952 3.140519 34 H 3.497005 5.416926 1.961616 8.143545 4.744205 35 H 5.063493 5.866858 3.314897 10.914437 6.006020 36 H 7.350778 8.954467 3.340548 7.705669 8.581737 37 H 7.624212 9.511471 4.075866 5.620153 8.857368 38 H 8.840865 10.899153 5.825711 3.483120 10.017824 39 H 7.088790 9.347442 4.861809 3.484106 8.221062 40 H 5.505204 7.690852 2.492031 5.632029 6.768465 41 H 3.954689 4.918583 4.919571 10.749639 4.542488 42 H 6.462306 5.754312 8.247161 14.916722 6.339152 43 H 6.035851 5.192064 7.413526 14.629956 6.057773 44 H 3.283719 3.899772 3.763672 10.633876 4.107066 45 H 2.618278 4.195339 2.695627 8.930977 3.814372 46 H 5.622663 7.074592 2.924655 9.531946 6.711088 47 H 6.652017 7.841443 3.442834 10.486257 7.718285 48 H 5.880076 6.795566 4.132826 11.228161 6.761244 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439161 1.547847 0.000000 14 C 4.696057 2.528904 1.560222 0.000000 15 C 5.866767 3.896899 2.549975 1.529057 0.000000 16 C 5.365713 2.892098 2.503823 1.499645 2.477763 17 C 7.054237 4.644487 4.772257 3.903893 4.682964 18 C 6.703037 4.263512 4.238443 3.656524 4.326033 19 C 10.730375 8.836030 8.881287 8.881457 9.192110 20 C 7.544396 5.242690 5.249885 4.912727 5.438198 21 C 8.531225 6.309898 6.508877 6.131032 6.725168 22 C 9.485338 7.381082 7.567871 7.321312 7.829436 23 C 9.563970 7.548670 7.585127 7.508337 7.869307 24 C 8.698400 6.686895 6.541533 6.558260 6.809001 25 C 7.652607 5.486724 5.287340 5.200094 5.508806 26 C 3.289509 2.527679 1.516853 2.516186 3.004279 27 C 4.022401 3.635818 2.525820 3.555065 3.568027 28 C 4.602938 4.770995 3.793498 4.696201 4.572142 29 C 4.614744 5.106150 4.334252 5.072557 5.081153 30 C 3.982061 4.384030 3.832056 4.406774 4.702419 31 C 3.266273 3.081949 2.546910 3.134034 3.707946 32 H 3.123128 4.454047 5.119062 6.635897 7.563722 33 H 1.077244 2.824390 3.702179 4.709047 5.898019 34 H 4.704333 2.636353 1.919525 2.479703 3.009574 35 H 4.634531 2.753615 2.157487 1.089612 2.153875 36 H 7.918882 5.584695 5.822004 4.936900 5.688639 37 H 8.707388 6.489316 6.815426 6.306796 7.009193 38 H 10.311614 8.253823 8.534813 8.253655 8.805332 39 H 9.001848 7.131194 6.870189 7.025387 7.144772 40 H 7.110178 4.980078 4.552596 4.566416 4.737473 41 H 4.530842 3.894654 2.722372 3.780401 3.654378 42 H 5.438129 6.153153 5.413603 6.115846 6.037410 43 H 4.437522 5.042203 4.676269 5.095359 5.453645 44 H 2.639338 1.086296 2.183238 2.663896 4.134571 45 H 3.272497 1.087351 2.157227 2.846410 4.213051 46 H 6.183503 4.174979 2.772046 2.157853 1.088361 47 H 6.752563 4.686185 3.498521 2.163478 1.088354 48 H 5.818316 4.236232 2.805392 2.165446 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715939 6.598199 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714135 3.015063 2.496367 3.708436 1.398893 22 C 5.964671 4.392391 3.763910 2.446757 2.417182 23 C 6.305754 5.195478 4.257332 1.427018 2.791367 24 C 5.521169 4.938337 3.753446 2.446555 2.417678 25 C 4.140534 3.761285 2.479084 3.709155 1.398279 26 C 3.835224 6.192011 5.722828 10.258404 6.734904 27 C 4.828150 7.187973 6.530391 10.534594 7.363233 28 C 6.071599 8.466952 7.874991 11.877487 8.739430 29 C 6.522904 8.911623 8.507896 12.899059 9.517991 30 C 5.829130 8.135021 7.910537 12.682446 9.047152 31 C 4.500064 6.781966 6.560210 11.426554 7.714737 32 H 7.059074 8.501020 7.732366 10.104220 8.038248 33 H 5.474207 7.182827 7.017737 11.440546 8.010873 34 H 2.470605 4.214445 3.203802 7.088411 3.802998 35 H 2.117625 4.259869 4.326763 9.774130 5.691204 36 H 3.478433 1.076107 2.207416 6.598727 2.934284 37 H 4.825374 2.718525 2.721963 4.570573 2.155799 38 H 6.851483 5.050293 4.634634 2.667511 3.396655 39 H 6.157526 5.876034 4.619402 2.667716 3.397221 40 H 3.756286 4.032600 2.677010 4.580308 2.144386 41 H 4.848020 7.102749 6.268851 9.801701 6.920716 42 H 7.580100 9.971385 9.579906 13.921385 10.586447 43 H 6.474546 8.684547 8.601584 13.555198 9.809012 44 H 3.044653 4.662571 4.599634 9.535526 5.744067 45 H 2.631681 3.929758 3.455137 7.854412 4.314502 46 H 2.745163 4.782461 4.140531 8.473133 5.014440 47 H 2.699102 4.526533 4.395805 9.382150 5.560848 48 H 3.427872 5.713633 5.374995 10.150564 6.475074 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782773 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015557 9.053929 8.999724 7.885255 6.674639 27 C 8.706741 9.619110 9.369608 8.139328 7.047021 28 C 10.083726 11.000597 10.733165 9.484543 8.413114 29 C 10.820425 11.834053 11.694412 10.505350 9.356625 30 C 10.279602 11.387086 11.407793 10.316702 9.085842 31 C 8.923604 10.050472 10.126591 9.085137 7.826140 32 H 8.965299 9.528975 9.243451 8.345588 7.704798 33 H 8.978256 10.028606 10.214850 9.380533 8.252775 34 H 5.149407 6.027765 5.844303 4.703576 3.518132 35 H 6.802450 8.064191 8.377854 7.511514 6.139680 36 H 2.909872 4.235159 5.267307 5.289005 4.294263 37 H 1.080595 2.125994 3.378671 3.863240 3.393426 38 H 2.140089 1.080150 2.152043 3.399720 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286560 9.087264 8.705624 7.418925 6.424046 42 H 11.894989 12.899957 12.734552 11.526082 10.397068 43 H 10.990439 12.148135 12.253614 11.212488 9.951792 44 H 6.707926 7.877697 8.206735 7.445666 6.197831 45 H 5.310354 6.355921 6.568172 5.796805 4.631025 46 H 6.362805 7.338516 7.212640 6.061688 4.841984 47 H 6.749256 7.894677 8.044675 7.085004 5.784432 48 H 7.780736 8.868355 8.852760 7.736714 6.467171 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390003 2.373276 2.711019 2.385951 1.380404 32 H 5.139041 5.138079 5.713512 6.260396 6.255935 33 H 3.393436 4.306817 4.736398 4.447850 3.557546 34 H 3.181755 3.591551 4.973207 5.854978 5.614919 35 H 2.709641 3.938199 4.876654 4.949766 4.038842 36 H 7.234995 8.256651 9.528896 9.938485 9.113450 37 H 8.326192 9.154263 10.513613 11.135691 10.472666 38 H 10.034527 10.646537 12.028932 12.830324 12.335216 39 H 8.101314 8.173131 9.470038 10.584988 10.536383 40 H 5.845881 6.097979 7.446183 8.444974 8.270403 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898796 4.197544 5.176105 5.236880 4.263339 45 H 3.443767 4.433340 5.668865 6.124765 5.451778 46 H 3.360044 3.611774 4.716672 5.485282 5.324358 47 H 3.995972 4.611114 5.522660 5.913015 5.448152 48 H 2.664148 3.038907 3.795326 4.214934 3.949903 31 32 33 34 35 31 C 0.000000 32 H 5.718173 0.000000 33 H 2.931704 4.152732 0.000000 34 H 4.416221 5.387797 5.245908 0.000000 35 H 2.804194 7.004725 4.399330 3.488919 0.000000 36 H 7.763595 9.348400 8.016957 5.250810 5.199753 37 H 9.098584 9.413989 9.050767 5.696928 6.828778 38 H 10.984057 10.350186 10.832968 7.057755 8.936616 39 H 9.377569 8.350009 9.753044 4.964108 8.038101 40 H 7.067456 7.169735 7.724858 2.691330 5.585029 41 H 3.358316 5.064836 5.006057 3.154308 4.414028 42 H 3.376734 6.944041 5.221612 6.904315 5.947110 43 H 2.129375 6.934699 3.784775 6.532455 4.530395 44 H 2.971870 5.153340 2.541462 3.533684 2.451238 45 H 4.131010 4.682108 3.705331 2.395320 3.255526 46 H 4.353272 7.438469 6.391709 2.553096 3.054028 47 H 4.500956 8.579771 6.691605 3.837537 2.508617 48 H 3.199580 7.595502 5.774700 3.652750 2.478191 36 37 38 39 40 36 H 0.000000 37 H 2.263706 0.000000 38 H 4.686252 2.449370 0.000000 39 H 6.303973 4.943486 4.291451 0.000000 40 H 4.768678 4.285771 4.942301 2.466037 0.000000 41 H 8.176003 8.844863 10.138390 7.348753 5.423011 42 H 10.993688 12.213698 13.901000 11.567009 9.466494 43 H 9.610213 11.098932 13.062584 11.485926 9.182599 44 H 5.522599 6.719319 8.685095 7.983324 5.777386 45 H 4.826396 5.502876 7.206465 6.318680 4.272436 46 H 5.800080 6.802258 8.358601 6.287249 3.970724 47 H 5.429706 6.936728 8.818386 7.499583 5.132886 48 H 6.718221 8.072456 9.857065 7.990486 5.625065 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657501 6.246346 4.715463 0.000000 45 H 4.478291 7.181649 6.118512 1.767101 0.000000 46 H 3.371591 6.436954 6.187935 4.651612 4.331813 47 H 4.720295 6.816464 6.074749 4.766781 4.906347 48 H 3.315858 5.104035 4.705317 4.427656 4.776916 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389121 0.0704131 0.0657429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6405047167 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6006528770 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= 0.000005 -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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1851. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 3514 3313. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 912. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1267 223. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000212 0.000005647 0.000002126 2 9 0.000002910 0.000004265 0.000001974 3 9 -0.000002652 -0.000002417 -0.000001308 4 8 -0.000001107 -0.000001328 -0.000000612 5 7 0.000004672 -0.000001229 0.000000049 6 7 0.000004480 -0.000003678 -0.000000826 7 7 0.000007396 -0.000003025 -0.000000308 8 7 -0.000001534 0.000001327 0.000000136 9 7 -0.000003567 -0.000007481 -0.000003243 10 6 0.000006284 -0.000004657 -0.000001044 11 6 0.000006331 -0.000001057 0.000000506 12 6 0.000003129 0.000000571 0.000000597 13 6 0.000000224 0.000000895 0.000000244 14 6 -0.000001129 0.000003164 0.000001173 15 6 -0.000004017 0.000003363 0.000000799 16 6 -0.000000927 0.000003166 0.000001017 17 6 -0.000000271 0.000004012 0.000001528 18 6 -0.000001113 0.000001641 0.000000682 19 6 -0.000003435 -0.000005712 -0.000002885 20 6 -0.000001614 -0.000000241 -0.000000324 21 6 -0.000000815 -0.000000076 -0.000000045 22 6 -0.000001243 -0.000001927 -0.000000934 23 6 -0.000002655 -0.000003998 -0.000001778 24 6 -0.000003449 -0.000004235 -0.000001905 25 6 -0.000002859 -0.000002386 -0.000001243 26 6 0.000000102 0.000000919 0.000000306 27 6 -0.000001369 -0.000000790 -0.000000370 28 6 -0.000001385 -0.000000701 -0.000000417 29 6 -0.000000058 0.000001046 0.000000357 30 6 0.000001332 0.000002720 0.000001316 31 6 0.000001606 0.000002462 0.000001222 32 1 0.000006553 -0.000006651 -0.000001750 33 1 0.000006856 0.000000878 0.000001181 34 1 -0.000001279 -0.000001181 -0.000000625 35 1 -0.000000089 0.000004693 0.000001829 36 1 0.000000110 0.000004817 0.000001899 37 1 0.000000129 0.000001576 0.000000615 38 1 -0.000000793 -0.000001687 -0.000000808 39 1 -0.000004452 -0.000005819 -0.000002794 40 1 -0.000003507 -0.000002521 -0.000001427 41 1 -0.000002261 -0.000002247 -0.000001156 42 1 -0.000000172 0.000001064 0.000000380 43 1 0.000002405 0.000004158 0.000001876 44 1 0.000004124 0.000002306 0.000001408 45 1 0.000003115 0.000000100 0.000000379 46 1 -0.000005047 0.000001767 0.000000045 47 1 -0.000004961 0.000005013 0.000001310 48 1 -0.000004213 0.000003475 0.000000846 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007481 RMS 0.000002782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000262 RMS 0.000000045 Search for a local minimum. Step number 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= 0.00D+00 DEPred=-2.80D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 7.62D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 -1 ITU= 0 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-2.83718106D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18302829D-03 Skip linear search -- no minimum in search direction. 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 3.27146 -0.00000 0.00000 -0.00000 -0.00000 3.27145 R2 3.23498 0.00000 0.00000 0.00000 0.00000 3.23498 R3 2.56207 -0.00000 0.00000 0.00000 0.00000 2.56207 R4 2.53989 0.00000 0.00000 0.00000 0.00000 2.53989 R5 2.65512 0.00000 0.00000 -0.00000 -0.00000 2.65512 R6 1.83792 -0.00000 0.00000 0.00000 0.00000 1.83792 R7 2.54863 -0.00000 0.00000 0.00000 0.00000 2.54863 R8 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R9 2.72579 -0.00000 0.00000 -0.00000 -0.00000 2.72579 R10 2.49241 0.00000 0.00000 0.00000 0.00000 2.49241 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49187 0.00000 0.00000 -0.00000 -0.00000 2.49187 R13 2.45953 -0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60092 0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19096 0.00000 0.00000 0.00000 0.00000 2.19096 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92501 -0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05480 -0.00000 0.00000 -0.00000 -0.00000 2.05480 R21 2.94839 0.00000 0.00000 0.00000 0.00000 2.94839 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 -0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05907 -0.00000 0.00000 -0.00000 -0.00000 2.05907 R26 2.05670 -0.00000 0.00000 -0.00000 -0.00000 2.05670 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58397 0.00000 0.00000 -0.00000 -0.00000 2.58397 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69667 -0.00000 0.00000 -0.00000 -0.00000 2.69667 R33 2.64352 0.00000 0.00000 -0.00000 -0.00000 2.64352 R34 2.64236 0.00000 0.00000 0.00000 0.00000 2.64236 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64087 -0.00000 0.00000 -0.00000 -0.00000 2.64087 R40 2.61221 -0.00000 0.00000 -0.00000 -0.00000 2.61221 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62874 -0.00000 0.00000 -0.00000 -0.00000 2.62874 R44 2.62672 -0.00000 0.00000 -0.00000 -0.00000 2.62672 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85433 0.00000 0.00000 0.00000 0.00000 1.85433 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12737 0.00000 0.00000 0.00000 0.00000 2.12737 A5 2.23743 -0.00000 0.00000 0.00000 0.00000 2.23743 A6 1.78478 0.00000 0.00000 0.00000 0.00000 1.78478 A7 1.78531 -0.00000 0.00000 -0.00000 -0.00000 1.78531 A8 1.95806 0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01154 -0.00000 0.00000 -0.00000 -0.00000 2.01154 A10 2.12122 0.00000 0.00000 0.00000 0.00000 2.12122 A11 2.15040 0.00000 0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13894 -0.00000 0.00000 -0.00000 -0.00000 2.13894 A14 2.21680 -0.00000 0.00000 0.00000 0.00000 2.21680 A15 1.97138 0.00000 0.00000 0.00000 0.00000 1.97138 A16 1.87805 -0.00000 0.00000 0.00000 0.00000 1.87805 A17 1.88557 -0.00000 0.00000 -0.00000 -0.00000 1.88557 A18 1.93271 -0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89846 0.00000 0.00000 0.00000 0.00000 1.89846 A21 1.91363 0.00000 0.00000 -0.00000 -0.00000 1.91363 A22 1.92782 0.00000 0.00000 0.00000 0.00000 1.92782 A23 1.86737 -0.00000 0.00000 0.00000 0.00000 1.86737 A24 1.90082 -0.00000 0.00000 -0.00000 -0.00000 1.90082 A25 1.93953 0.00000 0.00000 0.00000 0.00000 1.93953 A26 1.91474 0.00000 0.00000 0.00000 0.00000 1.91474 A27 1.94185 0.00000 0.00000 0.00000 0.00000 1.94185 A28 1.91654 -0.00000 0.00000 -0.00000 -0.00000 1.91654 A29 1.87955 -0.00000 0.00000 -0.00000 -0.00000 1.87955 A30 1.91611 -0.00000 0.00000 0.00000 0.00000 1.91611 A31 1.91165 -0.00000 0.00000 0.00000 0.00000 1.91165 A32 1.89729 0.00000 0.00000 0.00000 0.00000 1.89729 A33 1.91840 0.00000 0.00000 0.00000 0.00000 1.91840 A34 1.92619 0.00000 0.00000 -0.00000 -0.00000 1.92619 A35 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A36 1.89860 -0.00000 0.00000 -0.00000 -0.00000 1.89860 A37 1.89715 -0.00000 0.00000 -0.00000 -0.00000 1.89715 A38 1.89412 -0.00000 0.00000 0.00000 0.00000 1.89412 A39 1.98586 -0.00000 0.00000 -0.00000 -0.00000 1.98586 A40 2.15092 0.00000 0.00000 0.00000 0.00000 2.15092 A41 2.14637 -0.00000 0.00000 -0.00000 -0.00000 2.14637 A42 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A43 2.10526 0.00000 0.00000 0.00000 0.00000 2.10526 A44 2.24838 0.00000 0.00000 -0.00000 -0.00000 2.24838 A45 1.98930 -0.00000 0.00000 0.00000 0.00000 1.98931 A46 2.08563 0.00000 0.00000 -0.00000 -0.00000 2.08563 A47 2.20822 0.00000 0.00000 0.00000 0.00000 2.20822 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.09200 0.00000 0.00000 -0.00000 -0.00000 2.09200 A50 2.07558 -0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 -0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09869 -0.00000 0.00000 -0.00000 -0.00000 2.09869 A53 2.07607 0.00000 0.00000 0.00000 0.00000 2.07607 A54 2.08995 0.00000 0.00000 -0.00000 -0.00000 2.08995 A55 2.09985 -0.00000 0.00000 -0.00000 -0.00000 2.09985 A56 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09498 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.12063 A78 2.07782 -0.00000 0.00000 0.00000 0.00000 2.07782 A79 2.12174 -0.00000 0.00000 0.00000 0.00000 2.12174 A80 2.08362 0.00000 0.00000 -0.00000 -0.00000 2.08362 A81 2.07383 -0.00000 0.00000 0.00000 0.00000 2.07383 A82 2.05767 -0.00000 0.00000 -0.00000 -0.00000 2.05767 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14146 0.00000 0.00000 -0.00000 -0.00000 3.14146 A85 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D1 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D2 3.13292 0.00000 0.00000 0.00001 0.00001 3.13293 D3 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D4 -3.12095 -0.00000 0.00000 0.00000 0.00000 -3.12094 D5 1.24345 -0.00000 0.00000 0.00001 0.00001 1.24346 D6 -0.85139 0.00000 0.00000 0.00001 0.00001 -0.85138 D7 -2.93463 -0.00000 0.00000 0.00001 0.00001 -2.93462 D8 0.00645 -0.00000 0.00000 -0.00000 -0.00000 0.00645 D9 3.07608 0.00000 0.00000 0.00000 0.00000 3.07608 D10 -0.00818 0.00000 0.00000 0.00000 0.00000 -0.00818 D11 -3.13728 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D120 -0.00298 0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12265 -0.00000 0.00000 -0.00000 -0.00000 3.12265 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13695 -0.00000 0.00000 0.00000 0.00000 -3.13695 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000191 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.295661D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902548 8.103190 6.706907 2 9 0 -1.698151 11.030753 3.033297 3 9 0 2.321078 9.169928 -0.074319 4 8 0 1.177350 8.315364 4.492201 5 7 0 1.079647 11.286635 4.980824 6 7 0 2.365362 11.070348 5.325911 7 7 0 2.158737 13.024935 4.211954 8 7 0 -0.480471 7.326281 6.511766 9 7 0 3.576945 4.014905 12.028646 10 6 0 2.968315 12.140057 4.844514 11 6 0 0.977411 12.448244 4.315432 12 6 0 0.046891 10.313793 5.240810 13 6 0 0.063489 9.133615 4.239444 14 6 0 -1.258086 8.319197 4.395837 15 6 0 -1.262380 7.089507 3.487069 16 6 0 -1.427843 7.895337 5.824283 17 6 0 -2.170497 7.374902 8.072274 18 6 0 -0.877177 7.027867 7.795474 19 6 0 2.820672 4.525088 11.313110 20 6 0 0.069117 6.385340 8.712502 21 6 0 -0.209258 6.270968 10.078637 22 6 0 0.686456 5.660037 10.934121 23 6 0 1.889783 5.153180 10.432584 24 6 0 2.181250 5.264632 9.070379 25 6 0 1.275614 5.875306 8.223201 26 6 0 0.192691 9.629690 2.811837 27 6 0 1.221306 9.171740 1.994945 28 6 0 1.317626 9.628088 0.693564 29 6 0 0.423894 10.533461 0.153335 30 6 0 -0.604500 11.000339 0.960147 31 6 0 -0.698089 10.542374 2.259003 32 1 0 4.028977 12.289440 4.960919 33 1 0 0.037731 12.824075 3.946372 34 1 0 0.992103 7.854259 5.328253 35 1 0 -2.085125 8.974975 4.125254 36 1 0 -2.727325 7.232274 8.982003 37 1 0 -1.127370 6.672951 10.482576 38 1 0 0.464663 5.578291 11.988090 39 1 0 3.110478 4.871929 8.683962 40 1 0 1.494736 5.956370 7.169133 41 1 0 1.937729 8.464946 2.381645 42 1 0 0.534361 10.864917 -0.868195 43 1 0 -1.329106 11.713506 0.596323 44 1 0 -0.907583 10.831507 5.209346 45 1 0 0.199065 9.921007 6.243255 46 1 0 -0.411906 6.452173 3.721651 47 1 0 -2.177866 6.517968 3.627585 48 1 0 -1.197553 7.387326 2.442094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849393 0.000000 3 F 8.626078 5.410560 0.000000 4 O 4.647097 4.215477 4.784506 0.000000 5 N 5.382523 3.402132 5.619259 3.012764 0.000000 6 N 6.201778 4.665811 5.725037 3.113902 1.348677 7 N 7.487655 4.499065 5.767112 4.818893 2.185701 8 N 2.551103 5.225477 7.390821 2.793796 4.523511 9 N 9.328388 12.568416 13.214886 9.002778 10.430069 10 C 7.364227 5.127082 5.782345 4.237920 2.077012 11 C 6.297041 3.288128 5.641163 4.141488 1.342585 12 C 3.966787 2.903846 5.893297 2.414968 1.442428 13 C 3.993435 2.856099 4.868940 1.405029 2.493534 14 C 2.844637 3.066384 5.789339 2.437344 3.822681 15 C 3.753007 3.991144 5.463773 2.909518 5.033118 16 C 1.731179 4.206365 7.104400 2.955993 4.301143 17 C 1.711880 6.243369 9.474352 4.990939 5.951651 18 C 2.538391 6.274985 8.760759 4.097602 5.467039 19 C 8.171608 11.458567 12.308439 7.974428 9.425897 20 C 3.975452 7.546951 9.488597 4.771175 6.242538 21 C 4.688222 8.631871 10.857675 6.108233 7.266766 22 C 6.059645 9.846521 11.669494 6.984990 8.200912 23 C 6.749050 10.107849 11.256789 6.767209 8.246046 24 C 6.283981 9.205665 9.944666 5.592360 7.362235 25 C 4.971886 7.896647 8.988680 4.459137 6.311410 26 C 5.204063 2.363748 3.615427 2.349602 2.869958 27 C 6.352208 3.613493 2.343365 2.640378 3.661737 28 C 7.503031 4.066538 1.344051 4.021513 4.603043 29 C 7.740848 3.611724 2.347415 4.930862 4.929699 30 C 6.833721 2.344130 3.602712 4.781159 4.368542 31 C 5.531104 1.355791 4.055043 3.669335 3.335053 32 H 8.283671 6.172521 6.164568 4.913732 3.115215 33 H 6.209071 2.657630 5.893422 4.682429 2.125889 34 H 4.138957 4.753358 5.717075 0.972583 3.451025 35 H 2.844841 2.359734 6.090078 3.348653 4.011428 36 H 2.442389 7.132654 10.547884 6.047966 6.851300 37 H 4.410501 8.649162 11.383090 6.625243 7.511743 38 H 6.753083 10.704926 12.721944 8.011732 9.058983 39 H 7.106778 9.642824 9.787923 5.758914 7.680232 40 H 4.915139 7.283477 7.967270 3.582115 5.776912 41 H 6.501310 4.497515 2.583741 2.248332 3.931153 42 H 8.764796 4.498138 2.587584 5.970553 5.889499 43 H 7.269755 2.557574 4.499266 5.745220 5.020772 44 H 3.696795 2.323766 6.411101 3.345477 2.051449 45 H 3.624836 3.890347 6.706624 2.569304 2.057692 46 H 4.223850 4.805378 5.409694 2.567287 5.213662 47 H 3.538406 4.576957 6.401365 3.903289 5.931511 48 H 4.648451 3.724874 4.678758 3.271751 5.180289 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850058 6.687991 0.000000 9 N 9.806827 12.012187 7.606826 0.000000 10 C 1.318929 1.355934 6.151935 10.862793 0.000000 11 C 2.201379 1.318640 5.760539 11.720599 2.082932 12 C 2.440272 3.587302 3.289174 9.910196 3.467998 13 C 3.198432 4.419637 2.953946 9.960785 4.224076 14 C 4.643624 5.818287 2.463275 10.008208 5.715133 15 C 5.691129 6.889036 3.133087 10.287408 6.726775 16 C 4.971668 6.463431 1.301527 8.865652 6.189007 17 C 6.463192 8.097359 2.300812 7.744388 7.715732 18 C 5.740597 7.617298 1.376347 6.843748 7.044889 19 C 8.882246 11.095584 6.465070 1.159408 9.992612 20 C 6.220212 8.288888 2.455739 5.377790 7.515547 21 C 7.228494 9.254267 3.729586 4.819511 8.481699 22 C 7.971337 10.079528 4.867784 3.501338 9.180461 23 C 7.830528 10.036589 5.070827 2.586425 9.011449 24 C 6.910953 9.155714 4.228670 3.501589 8.108568 25 C 6.047339 8.245436 2.849241 4.820646 7.316274 26 C 3.621680 4.165736 4.410024 11.310550 4.258851 27 C 4.001114 4.543239 5.167537 11.524631 4.470234 28 C 4.963518 4.962369 6.510218 12.848985 5.124954 29 C 5.550954 5.068482 7.178685 13.908857 5.573364 30 C 5.280614 4.723211 6.658420 13.740176 5.399285 31 C 4.366854 4.258941 5.336348 12.503187 4.762350 32 H 2.094521 2.144691 6.882819 10.891511 1.077437 33 H 3.224369 2.146985 6.088968 12.467986 3.140519 34 H 3.497010 5.416923 1.961616 8.143544 4.744206 35 H 5.063497 5.866862 3.314898 10.914437 6.006025 36 H 7.350734 8.954435 3.340548 7.705668 8.581694 37 H 7.624137 9.511409 4.075862 5.620153 8.857292 38 H 8.840813 10.899114 5.825708 3.483119 10.017770 39 H 7.088872 9.347523 4.861810 3.484105 8.221148 40 H 5.505291 7.690931 2.492033 5.632029 6.768550 41 H 3.954706 4.918575 4.919568 10.749629 4.542497 42 H 6.462331 5.754319 8.247160 14.916718 6.339177 43 H 6.035872 5.192079 7.413528 14.629962 6.057796 44 H 3.283717 3.899774 3.763686 10.633904 4.107066 45 H 2.618272 4.195339 2.695640 8.931006 3.814368 46 H 5.622670 7.074589 2.924638 9.531914 6.711092 47 H 6.652022 7.841444 3.442821 10.486229 7.718289 48 H 5.880087 6.795567 4.132815 11.228135 6.761253 11 12 13 14 15 11 C 0.000000 12 C 2.505608 0.000000 13 C 3.439155 1.547846 0.000000 14 C 4.696055 2.528904 1.560223 0.000000 15 C 5.866763 3.896898 2.549976 1.529057 0.000000 16 C 5.365710 2.892094 2.503821 1.499645 2.477763 17 C 7.054217 4.644467 4.772248 3.903893 4.682973 18 C 6.703035 4.263510 4.238441 3.656523 4.326029 19 C 10.730401 8.836051 8.881291 8.881453 9.192087 20 C 7.544403 5.242697 5.249885 4.912725 5.438187 21 C 8.531205 6.309883 6.508865 6.131028 6.725165 22 C 9.485328 7.381076 7.567862 7.321308 7.829427 23 C 9.563991 7.548688 7.585130 7.508333 7.869287 24 C 8.698449 6.686935 6.541550 6.558257 6.808972 25 C 7.652653 5.486764 5.287357 5.200092 5.508779 26 C 3.289503 2.527679 1.516853 2.516187 3.004280 27 C 4.022390 3.635818 2.525820 3.555066 3.568028 28 C 4.602929 4.770996 3.793498 4.696201 4.572143 29 C 4.614740 5.106151 4.334252 5.072557 5.081153 30 C 3.982061 4.384031 3.832056 4.406774 4.702419 31 C 3.266273 3.081950 2.546910 3.134034 3.707946 32 H 3.123128 4.454047 5.119068 6.635901 7.563729 33 H 1.077243 2.824389 3.702168 4.709043 5.898010 34 H 4.704330 2.636357 1.919527 2.479701 3.009567 35 H 4.634533 2.753615 2.157487 1.089612 2.153875 36 H 7.918857 5.584672 5.821994 4.936901 5.688650 37 H 8.707340 6.489278 6.815403 6.306791 7.009199 38 H 10.311587 8.253805 8.534799 8.253650 8.805328 39 H 9.001921 7.131252 6.870215 7.025385 7.144735 40 H 7.110250 4.980142 4.552629 4.566415 4.737434 41 H 4.530828 3.894654 2.722372 3.780402 3.654380 42 H 5.438125 6.153154 5.413603 6.115847 6.037411 43 H 4.437526 5.042204 4.676269 5.095359 5.453645 44 H 2.639341 1.086296 2.183238 2.663897 4.134572 45 H 3.272499 1.087351 2.157226 2.846407 4.213048 46 H 6.183498 4.174979 2.772047 2.157853 1.088361 47 H 6.752561 4.686184 3.498522 2.163477 1.088354 48 H 5.818312 4.236232 2.805391 2.165446 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424016 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715937 6.598198 5.684342 0.000000 20 C 3.586473 2.530809 1.466033 4.218383 0.000000 21 C 4.714134 3.015066 2.496367 3.708435 1.398893 22 C 5.964669 4.392392 3.763910 2.446757 2.417182 23 C 6.305753 5.195478 4.257331 1.427017 2.791367 24 C 5.521168 4.938335 3.753445 2.446555 2.417678 25 C 4.140533 3.761282 2.479083 3.709155 1.398279 26 C 3.835223 6.192004 5.722826 10.258405 6.734903 27 C 4.828149 7.187968 6.530387 10.534588 7.363228 28 C 6.071598 8.466948 7.874988 11.877479 8.739425 29 C 6.522904 8.911619 8.507894 12.899057 9.517988 30 C 5.829129 8.135016 7.910536 12.682449 9.047153 31 C 4.500063 6.781961 6.560209 11.426560 7.714738 32 H 7.059067 8.500982 7.732348 10.104232 8.038237 33 H 5.474205 7.182815 7.017740 11.440576 8.010886 34 H 2.470602 4.214436 3.203796 7.088410 3.802994 35 H 2.117625 4.259870 4.326764 9.774130 5.691205 36 H 3.478434 1.076107 2.207416 6.598726 2.934284 37 H 4.825371 2.718530 2.721963 4.570573 2.155798 38 H 6.851482 5.050296 4.634634 2.667511 3.396655 39 H 6.157526 5.876031 4.619402 2.667715 3.397220 40 H 3.756286 4.032595 2.677009 4.580308 2.144386 41 H 4.848019 7.102744 6.268846 9.801691 6.920709 42 H 7.580100 9.971381 9.579903 13.921381 10.586445 43 H 6.474545 8.684542 8.601583 13.555203 9.809013 44 H 3.044653 4.662556 4.599637 9.535552 5.744079 45 H 2.631674 3.929731 3.455133 7.854438 4.314511 46 H 2.745162 4.782468 4.140523 8.473103 5.014423 47 H 2.699104 4.526550 4.395804 9.382124 5.560837 48 H 3.427872 5.713642 5.374991 10.150540 6.475063 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782773 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015545 9.053919 8.999725 7.885267 6.674652 27 C 8.706726 9.619095 9.369602 8.139333 7.047028 28 C 10.083711 11.000583 10.733158 9.484546 8.413119 29 C 10.820413 11.834042 11.694409 10.505356 9.356632 30 C 10.279593 11.387078 11.407795 10.316714 9.085854 31 C 8.923595 10.050466 10.126595 9.085152 7.826154 32 H 8.965249 9.528934 9.243456 8.345638 7.704843 33 H 8.978246 10.028606 10.214876 9.380581 8.252819 34 H 5.149391 6.027752 5.844301 4.703588 3.518147 35 H 6.802449 8.064190 8.377854 7.511515 6.139681 36 H 2.909876 4.235162 5.267306 5.289001 4.294259 37 H 1.080596 2.125994 3.378671 3.863241 3.393426 38 H 2.140089 1.080150 2.152042 3.399720 3.862674 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383976 2.136478 1.079651 41 H 8.286542 9.087247 8.705614 7.418926 6.424050 42 H 11.894977 12.899945 12.734548 11.526087 10.397075 43 H 10.990431 12.148130 12.253619 11.212502 9.951805 44 H 6.707919 7.877698 8.206758 7.445707 6.197871 45 H 5.310336 6.355914 6.568195 5.796854 4.631074 46 H 6.362797 7.338502 7.212613 6.061650 4.841948 47 H 6.749260 7.894673 8.044653 7.084966 5.784395 48 H 7.780731 8.868345 8.852739 7.736685 6.467144 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390002 2.373276 2.711019 2.385951 1.380404 32 H 5.139058 5.138100 5.713540 6.260427 6.255963 33 H 3.393417 4.306793 4.736372 4.447826 3.557529 34 H 3.181755 3.591550 4.973206 5.854977 5.614918 35 H 2.709642 3.938200 4.876655 4.949767 4.038842 36 H 7.234987 8.256645 9.528892 9.938480 9.113444 37 H 8.326170 9.154240 10.513591 11.135671 10.472647 38 H 10.034511 10.646517 12.028912 12.830307 12.335203 39 H 8.101335 8.173145 9.470049 10.585002 10.536403 40 H 5.845906 6.097998 7.446198 8.444991 8.270424 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140641 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898795 4.197543 5.176104 5.236879 4.263338 45 H 3.443767 4.433341 5.668867 6.124767 5.451779 46 H 3.360047 3.611778 4.716676 5.485285 5.324360 47 H 3.995972 4.611115 5.522661 5.913015 5.448151 48 H 2.664148 3.038907 3.795326 4.214935 3.949904 31 32 33 34 35 31 C 0.000000 32 H 5.718194 0.000000 33 H 2.931690 4.152732 0.000000 34 H 4.416221 5.387799 5.245903 0.000000 35 H 2.804194 7.004732 4.399329 3.488918 0.000000 36 H 7.763588 9.348351 8.016943 5.250800 5.199754 37 H 9.098564 9.413902 9.050733 5.696903 6.828774 38 H 10.984045 10.350120 10.832954 7.057737 8.936614 39 H 9.377592 8.350100 9.753111 4.964130 8.038103 40 H 7.067481 7.169823 7.724922 2.691367 5.585032 41 H 3.358316 5.064853 5.006033 3.154306 4.414029 42 H 3.376734 6.944075 5.221589 6.904315 5.947110 43 H 2.129375 6.934728 3.784763 6.532455 4.530394 44 H 2.971869 5.153340 2.541466 3.533689 2.451239 45 H 4.131010 4.682103 3.705335 2.395326 3.255523 46 H 4.353273 7.438476 6.391699 2.553088 3.054028 47 H 4.500956 8.579777 6.691598 3.837531 2.508617 48 H 3.199581 7.595513 5.774688 3.652743 2.478192 36 37 38 39 40 36 H 0.000000 37 H 2.263718 0.000000 38 H 4.686257 2.449371 0.000000 39 H 6.303968 4.943486 4.291451 0.000000 40 H 4.768671 4.285771 4.942301 2.466038 0.000000 41 H 8.175998 8.844838 10.138367 7.348763 5.423028 42 H 10.993684 12.213678 13.900983 11.567022 9.466509 43 H 9.610208 11.098914 13.062574 11.485948 9.182621 44 H 5.522580 6.719290 8.685086 7.983380 5.777444 45 H 4.826364 5.502830 7.206445 6.318748 4.272512 46 H 5.800089 6.802260 8.358592 6.287201 3.970672 47 H 5.429727 6.936748 8.818390 7.499532 5.132831 48 H 6.718233 8.072460 9.857059 7.990449 5.625029 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517424 0.000000 44 H 4.657500 6.246344 4.715462 0.000000 45 H 4.478292 7.181651 6.118513 1.767101 0.000000 46 H 3.371596 6.436957 6.187937 4.651613 4.331811 47 H 4.720297 6.816463 6.074748 4.766782 4.906343 48 H 3.315858 5.104036 4.705318 4.427657 4.776914 46 47 48 46 H 0.000000 47 H 1.769686 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389121 0.0704130 0.0657430 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6405571076 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6007052679 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1665. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1301 829. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1665. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2403 1380. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 -0.000000032 0.000005653 0.000002250 2 9 0.000002865 0.000004249 0.000002031 3 9 -0.000002784 -0.000002373 -0.000001195 4 8 -0.000000987 -0.000001340 -0.000000729 5 7 0.000004885 -0.000001255 0.000000217 6 7 0.000004612 -0.000003746 -0.000001017 7 7 0.000007418 -0.000003018 -0.000000178 8 7 -0.000001359 0.000001175 0.000000437 9 7 -0.000003638 -0.000007395 -0.000003322 10 6 0.000006098 -0.000004721 -0.000001010 11 6 0.000006358 -0.000000913 0.000000317 12 6 0.000003116 0.000000645 0.000000630 13 6 0.000000263 0.000000586 0.000000446 14 6 -0.000001116 0.000003194 0.000000977 15 6 -0.000004016 0.000003353 0.000000786 16 6 -0.000000806 0.000003135 0.000001245 17 6 -0.000000276 0.000003962 0.000001437 18 6 -0.000001097 0.000001811 0.000000389 19 6 -0.000003205 -0.000005906 -0.000002632 20 6 -0.000001613 -0.000000263 -0.000000313 21 6 -0.000000940 -0.000000030 -0.000000119 22 6 -0.000001395 -0.000001909 -0.000000890 23 6 -0.000002575 -0.000004008 -0.000001888 24 6 -0.000003400 -0.000004185 -0.000001979 25 6 -0.000002910 -0.000002322 -0.000001293 26 6 0.000000226 0.000000801 0.000000431 27 6 -0.000001123 -0.000000902 -0.000000610 28 6 -0.000001280 -0.000000752 -0.000000453 29 6 -0.000000058 0.000001009 0.000000412 30 6 0.000001404 0.000002767 0.000001103 31 6 0.000001232 0.000002836 0.000001198 32 1 0.000006547 -0.000006670 -0.000001769 33 1 0.000006766 0.000000920 0.000001165 34 1 -0.000001361 -0.000001171 -0.000000573 35 1 -0.000000161 0.000004800 0.000001776 36 1 0.000000116 0.000004835 0.000001822 37 1 0.000000152 0.000001498 0.000000601 38 1 -0.000000816 -0.000001732 -0.000000734 39 1 -0.000004418 -0.000005784 -0.000002784 40 1 -0.000003496 -0.000002488 -0.000001382 41 1 -0.000002296 -0.000002250 -0.000001145 42 1 -0.000000180 0.000001064 0.000000398 43 1 0.000002433 0.000004135 0.000001914 44 1 0.000003964 0.000002357 0.000001369 45 1 0.000003088 0.000000044 0.000000455 46 1 -0.000005001 0.000001764 0.000000076 47 1 -0.000004984 0.000005022 0.000001330 48 1 -0.000004223 0.000003519 0.000000805 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007418 RMS 0.000002781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000248 RMS 0.000000057 Search for a local minimum. Step number 167 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 167 DE= -1.68D-11 DEPred=-1.30D-11 R= 1.30D+00 Trust test= 1.30D+00 RLast= 9.23D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 ITU= -1 0 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-7.82720870D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18302834D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006188 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27145 0.00000 0.00000 0.00000 0.00000 3.27146 R2 3.23498 -0.00000 0.00000 -0.00000 -0.00000 3.23498 R3 2.56207 0.00000 0.00000 -0.00000 -0.00000 2.56207 R4 2.53989 -0.00000 0.00000 -0.00000 -0.00000 2.53989 R5 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R6 1.83792 0.00000 0.00000 -0.00000 -0.00000 1.83791 R7 2.54863 -0.00000 0.00000 -0.00000 -0.00000 2.54863 R8 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R9 2.72579 0.00000 0.00000 0.00000 0.00000 2.72579 R10 2.49241 -0.00000 0.00000 -0.00000 -0.00000 2.49241 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49187 0.00000 0.00000 0.00000 0.00000 2.49187 R13 2.45953 0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60092 -0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19096 -0.00000 0.00000 0.00000 0.00000 2.19096 R16 2.03606 -0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05480 0.00000 0.00000 0.00000 0.00000 2.05480 R21 2.94839 -0.00000 0.00000 -0.00000 -0.00000 2.94839 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05907 0.00000 0.00000 0.00000 0.00000 2.05907 R26 2.05670 0.00000 0.00000 0.00000 0.00000 2.05670 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58397 0.00000 0.00000 0.00000 0.00000 2.58397 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69667 -0.00000 0.00000 -0.00000 -0.00000 2.69667 R33 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R34 2.64236 0.00000 0.00000 -0.00000 -0.00000 2.64236 R35 2.60987 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000360 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-4.481608D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902574 8.103133 6.706887 2 9 0 -1.698131 11.030779 3.033326 3 9 0 2.321041 9.169915 -0.074342 4 8 0 1.177340 8.315332 4.492181 5 7 0 1.079683 11.286609 4.980816 6 7 0 2.365406 11.070294 5.325855 7 7 0 2.158774 13.024911 4.211950 8 7 0 -0.480472 7.326293 6.511771 9 7 0 3.576963 4.014986 12.028683 10 6 0 2.968360 12.140006 4.844463 11 6 0 0.977443 12.448234 4.315454 12 6 0 0.046921 10.313776 5.240815 13 6 0 0.063491 9.133604 4.239441 14 6 0 -1.258094 8.319206 4.395839 15 6 0 -1.262417 7.089524 3.487060 16 6 0 -1.427850 7.895334 5.824283 17 6 0 -2.170523 7.374845 8.072255 18 6 0 -0.877188 7.027850 7.795470 19 6 0 2.820684 4.525150 11.313140 20 6 0 0.069111 6.385340 8.712505 21 6 0 -0.209309 6.270892 10.078625 22 6 0 0.686411 5.659981 10.934118 23 6 0 1.889789 5.153220 10.432605 24 6 0 2.181300 5.264748 9.070415 25 6 0 1.275657 5.875401 8.223229 26 6 0 0.192687 9.629688 2.811837 27 6 0 1.221288 9.171728 1.994932 28 6 0 1.317603 9.628085 0.693554 29 6 0 0.423881 10.533477 0.153341 30 6 0 -0.604498 11.000365 0.960166 31 6 0 -0.698082 10.542392 2.259019 32 1 0 4.029028 12.289369 4.960835 33 1 0 0.037757 12.824089 3.946432 34 1 0 0.992099 7.854238 5.328240 35 1 0 -2.085126 8.974998 4.125269 36 1 0 -2.727361 7.232193 8.981974 37 1 0 -1.127462 6.672797 10.482547 38 1 0 0.464582 5.578176 11.988074 39 1 0 3.110567 4.872119 8.684016 40 1 0 1.494815 5.956522 7.169173 41 1 0 1.937702 8.464918 2.381619 42 1 0 0.534344 10.864940 -0.868187 43 1 0 -1.329095 11.713548 0.596354 44 1 0 -0.907548 10.831502 5.209366 45 1 0 0.199104 9.920984 6.243256 46 1 0 -0.411948 6.452177 3.721624 47 1 0 -2.177909 6.517996 3.627582 48 1 0 -1.197601 7.387352 2.442087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849418 0.000000 3 F 8.626080 5.410560 0.000000 4 O 4.647113 4.215477 4.784506 0.000000 5 N 5.382584 3.402119 5.619252 3.012771 0.000000 6 N 6.201848 4.665788 5.724992 3.113893 1.348676 7 N 7.487714 4.499048 5.767116 4.818908 2.185701 8 N 2.551103 5.225466 7.390826 2.793794 4.523495 9 N 9.328389 12.568389 13.214910 9.002779 10.430020 10 C 7.364294 5.127059 5.782309 4.237922 2.077012 11 C 6.297094 3.288119 5.641182 4.141506 1.342585 12 C 3.966842 2.903843 5.893296 2.414970 1.442428 13 C 3.993457 2.856098 4.868940 1.405029 2.493534 14 C 2.844634 3.066383 5.789338 2.437343 3.822680 15 C 3.752973 3.991142 5.463770 2.909517 5.033116 16 C 1.731180 4.206365 7.104401 2.955996 4.301151 17 C 1.711879 6.243382 9.474358 4.990955 5.951699 18 C 2.538392 6.274982 8.760768 4.097611 5.467051 19 C 8.171609 11.458543 12.308461 7.974430 9.425854 20 C 3.975452 7.546941 9.488610 4.771182 6.242530 21 C 4.688220 8.631881 10.857705 6.108264 7.266813 22 C 6.059644 9.846523 11.669526 6.985016 8.200939 23 C 6.749052 10.107828 11.256809 6.767213 8.246013 24 C 6.283985 9.205625 9.944669 5.592336 7.362145 25 C 4.971891 7.896609 8.988678 4.459109 6.311324 26 C 5.204078 2.363748 3.615427 2.349601 2.869951 27 C 6.352216 3.613493 2.343365 2.640378 3.661731 28 C 7.503036 4.066538 1.344051 4.021512 4.603034 29 C 7.740856 3.611725 2.347415 4.930862 4.929685 30 C 6.833733 2.344130 3.602713 4.781159 4.368527 31 C 5.531121 1.355791 4.055043 3.669335 3.335040 32 H 8.283742 6.172494 6.164513 4.913729 3.115215 33 H 6.209113 2.657636 5.893472 4.682455 2.125890 34 H 4.138973 4.753355 5.717078 0.972583 3.451021 35 H 2.844841 2.359733 6.090077 3.348653 4.011424 36 H 2.442387 7.132670 10.547890 6.047985 6.851360 37 H 4.410498 8.649195 11.383132 6.625295 7.511844 38 H 6.753079 10.704939 12.721985 8.011770 9.059041 39 H 7.106782 9.642768 9.787913 5.758868 7.680095 40 H 4.915148 7.283421 7.967249 3.582047 5.776769 41 H 6.501316 4.497515 2.583740 2.248332 3.931152 42 H 8.764801 4.498138 2.587584 5.970552 5.889486 43 H 7.269770 2.557575 4.499266 5.745220 5.020757 44 H 3.696850 2.323765 6.411102 3.345478 2.051449 45 H 3.624906 3.890346 6.706621 2.569305 2.057694 46 H 4.223822 4.805374 5.409685 2.567283 5.213661 47 H 3.538350 4.576958 6.401364 3.903286 5.931510 48 H 4.648419 3.724869 4.678759 3.271754 5.180286 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850049 6.687978 0.000000 9 N 9.806791 12.012132 7.606829 0.000000 10 C 1.318929 1.355934 6.151926 10.862751 0.000000 11 C 2.201379 1.318640 5.760522 11.720541 2.082932 12 C 2.440272 3.587302 3.289154 9.910152 3.467998 13 C 3.198418 4.419642 2.953939 9.960774 4.224070 14 C 4.643616 5.818287 2.463279 10.008216 5.715128 15 C 5.691116 6.889037 3.133109 10.287453 6.726766 16 C 4.971680 6.463440 1.301527 8.865654 6.189018 17 C 6.463259 8.097407 2.300812 7.744389 7.715796 18 C 5.740625 7.617311 1.376348 6.843749 7.044914 19 C 8.882217 11.095537 6.465073 1.159408 9.992578 20 C 6.220222 8.288883 2.455740 5.377792 7.515555 21 C 7.228572 9.254321 3.729591 4.819511 8.481776 22 C 7.971395 10.079563 4.867788 3.501338 9.180518 23 C 7.830509 10.036554 5.070830 2.586425 9.011427 24 C 6.910860 9.155616 4.228671 3.501589 8.108471 25 C 6.047252 8.245347 2.849239 4.820646 7.316186 26 C 3.621648 4.165736 4.410021 11.310545 4.258828 27 C 4.001076 4.543244 5.167538 11.524641 4.470208 28 C 4.963473 4.962369 6.510221 12.848997 5.124918 29 C 5.550909 5.068471 7.178685 13.908860 5.573323 30 C 5.280574 4.723194 6.658416 13.740167 5.399245 31 C 4.366821 4.258928 5.336342 12.503174 4.762319 32 H 2.094521 2.144691 6.882813 10.891476 1.077437 33 H 3.224369 2.146985 6.088948 12.467921 3.140519 34 H 3.496998 5.416926 1.961617 8.143544 4.744202 35 H 5.063488 5.866856 3.314896 10.914436 6.006016 36 H 7.350817 8.954497 3.340548 7.705670 8.581774 37 H 7.624277 9.511524 4.075870 5.620152 8.857433 38 H 8.840909 10.899186 5.825713 3.483120 10.017869 39 H 7.088715 9.347368 4.861808 3.484106 8.220983 40 H 5.505126 7.690782 2.492029 5.632028 6.768388 41 H 3.954673 4.918589 4.919572 10.749647 4.542479 42 H 6.462284 5.754307 8.247161 14.916724 6.339132 43 H 6.035834 5.192055 7.413523 14.629948 6.057756 44 H 3.283720 3.899771 3.763661 10.633852 4.107066 45 H 2.618283 4.195339 2.695616 8.930952 3.814375 46 H 5.622656 7.074593 2.924670 9.531974 6.711084 47 H 6.652012 7.841444 3.442845 10.486281 7.718282 48 H 5.880068 6.795567 4.132836 11.228184 6.761239 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439165 1.547847 0.000000 14 C 4.696058 2.528905 1.560222 0.000000 15 C 5.866769 3.896899 2.549975 1.529058 0.000000 16 C 5.365715 2.892101 2.503824 1.499645 2.477762 17 C 7.054256 4.644505 4.772265 3.903892 4.682956 18 C 6.703039 4.263514 4.238445 3.656525 4.326037 19 C 10.730350 8.836011 8.881282 8.881460 9.192130 20 C 7.544389 5.242684 5.249884 4.912729 5.438208 21 C 8.531242 6.309911 6.508887 6.131036 6.725171 22 C 9.485346 7.381088 7.567878 7.321316 7.829444 23 C 9.563950 7.548655 7.585123 7.508340 7.869324 24 C 8.698356 6.686860 6.541519 6.558262 6.809027 25 C 7.652567 5.486690 5.287325 5.200095 5.508830 26 C 3.289514 2.527678 1.516853 2.516186 3.004278 27 C 4.022409 3.635817 2.525820 3.555064 3.568026 28 C 4.602945 4.770994 3.793498 4.696200 4.572141 29 C 4.614748 5.106148 4.334252 5.072556 5.081151 30 C 3.982061 4.384028 3.832056 4.406773 4.702418 31 C 3.266274 3.081947 2.546910 3.134034 3.707945 32 H 3.123128 4.454047 5.119057 6.635893 7.563716 33 H 1.077244 2.824390 3.702188 4.709052 5.898027 34 H 4.704333 2.636349 1.919525 2.479706 3.009581 35 H 4.634530 2.753615 2.157486 1.089612 2.153875 36 H 7.918905 5.584717 5.822012 4.936899 5.688628 37 H 8.707431 6.489350 6.815447 6.306801 7.009188 38 H 10.311636 8.253839 8.534826 8.253659 8.805336 39 H 9.001782 7.131143 6.870166 7.025388 7.144804 40 H 7.110113 4.980023 4.552567 4.566417 4.737507 41 H 4.530852 3.894654 2.722372 3.780401 3.654377 42 H 5.438133 6.153151 5.413603 6.115846 6.037408 43 H 4.437520 5.042201 4.676269 5.095359 5.453643 44 H 2.639336 1.086296 2.183238 2.663896 4.134570 45 H 3.272495 1.087351 2.157227 2.846413 4.213054 46 H 6.183506 4.174979 2.772044 2.157853 1.088361 47 H 6.752565 4.686186 3.498521 2.163478 1.088354 48 H 5.818319 4.236233 2.805393 2.165446 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715940 6.598200 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714137 3.015062 2.496367 3.708435 1.398893 22 C 5.964672 4.392390 3.763910 2.446757 2.417182 23 C 6.305755 5.195479 4.257333 1.427017 2.791368 24 C 5.521170 4.938339 3.753447 2.446555 2.417678 25 C 4.140534 3.761287 2.479084 3.709155 1.398279 26 C 3.835225 6.192016 5.722830 10.258402 6.734904 27 C 4.828150 7.187977 6.530394 10.534597 7.363236 28 C 6.071599 8.466955 7.874994 11.877491 8.739433 29 C 6.522905 8.911626 8.507898 12.899060 9.517992 30 C 5.829130 8.135025 7.910538 12.682442 9.047152 31 C 4.500065 6.781972 6.560211 11.426549 7.714735 32 H 7.059080 8.501053 7.732380 10.104205 8.038254 33 H 5.474209 7.182839 7.017735 11.440518 8.010862 34 H 2.470608 4.214453 3.203806 7.088411 3.803001 35 H 2.117625 4.259868 4.326762 9.774129 5.691203 36 H 3.478433 1.076107 2.207416 6.598729 2.934285 37 H 4.825377 2.718521 2.721964 4.570572 2.155799 38 H 6.851485 5.050291 4.634634 2.667511 3.396655 39 H 6.157526 5.876036 4.619403 2.667716 3.397220 40 H 3.756287 4.032604 2.677012 4.580307 2.144386 41 H 4.848020 7.102753 6.268856 9.801708 6.920722 42 H 7.580100 9.971388 9.579908 13.921387 10.586450 43 H 6.474546 8.684551 8.601584 13.555191 9.809010 44 H 3.044655 4.662587 4.599633 9.535504 5.744057 45 H 2.631687 3.929783 3.455141 7.854389 4.314495 46 H 2.745165 4.782456 4.140539 8.473160 5.014456 47 H 2.699100 4.526517 4.395806 9.382172 5.560857 48 H 3.427872 5.713626 5.374998 10.150586 6.475085 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421629 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015567 9.053937 8.999723 7.885244 6.674628 27 C 8.706753 9.619121 9.369611 8.139322 7.047014 28 C 10.083738 11.000609 10.733169 9.484539 8.413109 29 C 10.820436 11.834062 11.694414 10.505343 9.356617 30 C 10.279610 11.387092 11.407790 10.316691 9.085831 31 C 8.923612 10.050477 10.126586 9.085124 7.826126 32 H 8.965341 9.529007 9.243442 8.345540 7.704755 33 H 8.978264 10.028607 10.214827 9.380491 8.252736 34 H 5.149420 6.027775 5.844303 4.703565 3.518119 35 H 6.802451 8.064191 8.377853 7.511512 6.139678 36 H 2.909868 4.235157 5.267308 5.289009 4.294267 37 H 1.080595 2.125993 3.378670 3.863240 3.393426 38 H 2.140088 1.080150 2.152042 3.399719 3.862673 39 H 3.863039 3.400031 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286574 9.087279 8.705631 7.418923 6.424042 42 H 11.894999 12.899966 12.734555 11.526076 10.397062 43 H 10.990446 12.148139 12.253609 11.212475 9.951779 44 H 6.707935 7.877697 8.206717 7.445631 6.197797 45 H 5.310371 6.355927 6.568153 5.796763 4.630983 46 H 6.362813 7.338530 7.212665 6.061723 4.842017 47 H 6.749252 7.894680 8.044695 7.085037 5.784463 48 H 7.780740 8.868365 8.852779 7.736740 6.467194 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425216 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390003 2.373277 2.711019 2.385951 1.380404 32 H 5.139028 5.138061 5.713488 6.260370 6.255913 33 H 3.393451 4.306837 4.736419 4.447869 3.557562 34 H 3.181755 3.591552 4.973208 5.854979 5.614919 35 H 2.709641 3.938199 4.876654 4.949766 4.038842 36 H 7.235001 8.256656 9.528900 9.938488 9.113455 37 H 8.326211 9.154283 10.513632 11.135709 10.472683 38 H 10.034540 10.646554 12.028948 12.830338 12.335227 39 H 8.101294 8.173118 9.470027 10.584974 10.536364 40 H 5.845858 6.097961 7.446168 8.444958 8.270383 41 H 2.141694 1.078126 2.141738 3.396441 3.861580 42 H 3.896814 3.396515 2.140641 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898796 4.197544 5.176105 5.236880 4.263338 45 H 3.443766 4.433339 5.668864 6.124764 5.451777 46 H 3.360041 3.611770 4.716668 5.485277 5.324354 47 H 3.995972 4.611114 5.522660 5.913015 5.448152 48 H 2.664148 3.038908 3.795326 4.214933 3.949902 31 32 33 34 35 31 C 0.000000 32 H 5.718156 0.000000 33 H 2.931718 4.152732 0.000000 34 H 4.416221 5.387793 5.245912 0.000000 35 H 2.804194 7.004720 4.399332 3.488920 0.000000 36 H 7.763601 9.348442 8.016973 5.250818 5.199751 37 H 9.098602 9.414063 9.050797 5.696949 6.828780 38 H 10.984068 10.350240 10.832980 7.057770 8.936617 39 H 9.377547 8.349925 9.752984 4.964088 8.038098 40 H 7.067433 7.169654 7.724801 2.691297 5.585027 41 H 3.358316 5.064822 5.006077 3.154310 4.414029 42 H 3.376734 6.944013 5.221631 6.904316 5.947110 43 H 2.129375 6.934677 3.784787 6.532455 4.530395 44 H 2.971870 5.153341 2.541458 3.533680 2.451237 45 H 4.131008 4.682112 3.705327 2.395315 3.255528 46 H 4.353268 7.438463 6.391717 2.553104 3.054028 47 H 4.500957 8.579765 6.691611 3.837542 2.508618 48 H 3.199579 7.595493 5.774710 3.652759 2.478190 36 37 38 39 40 36 H 0.000000 37 H 2.263697 0.000000 38 H 4.686248 2.449370 0.000000 39 H 6.303977 4.943485 4.291451 0.000000 40 H 4.768685 4.285772 4.942300 2.466036 0.000000 41 H 8.176008 8.844884 10.138409 7.348743 5.422995 42 H 10.993691 12.213715 13.901014 11.566997 9.466479 43 H 9.610219 11.098948 13.062594 11.485905 9.182579 44 H 5.522618 6.719347 8.685105 7.983275 5.777336 45 H 4.826424 5.502917 7.206483 6.318621 4.272370 46 H 5.800072 6.802258 8.358611 6.287291 3.970770 47 H 5.429685 6.936710 8.818381 7.499627 5.132934 48 H 6.718211 8.072454 9.857070 7.990519 5.625097 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657501 6.246345 4.715463 0.000000 45 H 4.478291 7.181647 6.118511 1.767101 0.000000 46 H 3.371587 6.436950 6.187932 4.651611 4.331816 47 H 4.720295 6.816464 6.074750 4.766780 4.906349 48 H 3.315860 5.104034 4.705315 4.427655 4.776919 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389120 0.0704132 0.0657428 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6405381738 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6006863340 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= 0.000004 -0.000025 0.000029 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1665. Iteration 1 A*A^-1 deviation from orthogonality is 3.80D-15 for 1709 1591. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1665. Iteration 1 A^-1*A deviation from orthogonality is 3.17D-15 for 1301 829. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 A.U. after 5 cycles NFock= 5 Conv=0.30D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000142 0.000005658 0.000002204 2 9 0.000002891 0.000004341 0.000001976 3 9 -0.000002735 -0.000002377 -0.000001262 4 8 -0.000001131 -0.000001323 -0.000000522 5 7 0.000004704 -0.000001354 -0.000000041 6 7 0.000004617 -0.000003603 -0.000000636 7 7 0.000007325 -0.000003169 -0.000000374 8 7 -0.000001467 0.000001320 0.000000331 9 7 -0.000003705 -0.000007405 -0.000003354 10 6 0.000006167 -0.000004727 -0.000001106 11 6 0.000006424 -0.000000710 0.000000561 12 6 0.000003114 0.000000487 0.000000575 13 6 0.000000307 0.000000884 0.000000315 14 6 -0.000001114 0.000003112 0.000001098 15 6 -0.000004013 0.000003401 0.000000843 16 6 -0.000000939 0.000003080 0.000001053 17 6 -0.000000243 0.000004052 0.000001579 18 6 -0.000001123 0.000001595 0.000000438 19 6 -0.000002994 -0.000005981 -0.000002504 20 6 -0.000001642 -0.000000238 -0.000000239 21 6 -0.000000869 -0.000000041 -0.000000169 22 6 -0.000001476 -0.000001816 -0.000000898 23 6 -0.000002763 -0.000003930 -0.000001871 24 6 -0.000003476 -0.000004174 -0.000002196 25 6 -0.000002881 -0.000002367 -0.000001259 26 6 0.000000170 0.000000844 0.000000294 27 6 -0.000001247 -0.000000851 -0.000000475 28 6 -0.000001369 -0.000000723 -0.000000470 29 6 -0.000000047 0.000001054 0.000000405 30 6 0.000001387 0.000002716 0.000001227 31 6 0.000001438 0.000002553 0.000001114 32 1 0.000006548 -0.000006650 -0.000001751 33 1 0.000006816 0.000000857 0.000001194 34 1 -0.000001322 -0.000001149 -0.000000686 35 1 -0.000000101 0.000004715 0.000001826 36 1 0.000000136 0.000004794 0.000001901 37 1 0.000000156 0.000001575 0.000000620 38 1 -0.000000788 -0.000001717 -0.000000732 39 1 -0.000004388 -0.000005837 -0.000002782 40 1 -0.000003505 -0.000002524 -0.000001382 41 1 -0.000002291 -0.000002223 -0.000001128 42 1 -0.000000167 0.000001060 0.000000393 43 1 0.000002403 0.000004156 0.000001897 44 1 0.000004092 0.000002319 0.000001421 45 1 0.000003160 0.000000066 0.000000400 46 1 -0.000005037 0.000001758 0.000000051 47 1 -0.000004968 0.000005020 0.000001316 48 1 -0.000004193 0.000003471 0.000000808 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007405 RMS 0.000002782 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 0.000000038 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= -4.00D-11 DEPred=-4.48D-11 R= 8.93D-01 Trust test= 8.93D-01 RLast= 1.75D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 ITU= 0 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-2.39058950D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18302825D-03 Quartic linear search produced a step of -0.19580. Iteration 1 RMS(Cart)= 0.00001232 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 0.00000 -0.00000 0.00000 0.00000 3.27146 R2 3.23498 0.00000 0.00000 0.00000 0.00000 3.23498 R3 2.56207 0.00000 0.00000 0.00000 0.00000 2.56207 R4 2.53989 -0.00000 0.00000 -0.00000 -0.00000 2.53989 R5 2.65512 -0.00000 -0.00000 -0.00000 -0.00000 2.65512 R6 1.83791 -0.00000 0.00000 -0.00000 -0.00000 1.83791 R7 2.54863 0.00000 0.00000 0.00000 0.00000 2.54863 R8 2.53712 0.00000 -0.00000 0.00000 0.00000 2.53712 R9 2.72579 -0.00000 -0.00000 0.00000 -0.00000 2.72579 R10 2.49241 -0.00000 0.00000 -0.00000 -0.00000 2.49241 R11 2.56234 0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49187 -0.00000 -0.00000 -0.00000 -0.00000 2.49187 R13 2.45953 -0.00000 0.00000 -0.00000 0.00000 2.45953 R14 2.60092 -0.00000 -0.00000 -0.00000 -0.00000 2.60092 R15 2.19096 -0.00000 -0.00000 -0.00000 -0.00000 2.19096 R16 2.03606 -0.00000 -0.00000 -0.00000 -0.00000 2.03606 R17 2.03570 -0.00000 -0.00000 -0.00000 -0.00000 2.03570 R18 2.92501 -0.00000 -0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 -0.00000 -0.00000 -0.00000 2.05280 R20 2.05480 -0.00000 -0.00000 0.00000 0.00000 2.05480 R21 2.94839 0.00000 0.00000 0.00000 0.00000 2.94839 R22 2.86644 0.00000 -0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 -0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 0.00000 -0.00000 0.00000 -0.00000 2.83392 R25 2.05907 -0.00000 -0.00000 0.00000 -0.00000 2.05907 R26 2.05670 -0.00000 -0.00000 -0.00000 -0.00000 2.05670 R27 2.05669 -0.00000 -0.00000 0.00000 -0.00000 2.05669 R28 2.05700 0.00000 -0.00000 0.00000 0.00000 2.05700 R29 2.58397 -0.00000 -0.00000 -0.00000 -0.00000 2.58397 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 -0.00000 -0.00000 -0.00000 -0.00000 2.77040 R32 2.69667 0.00000 0.00000 0.00000 0.00000 2.69667 R33 2.64352 -0.00000 -0.00000 -0.00000 -0.00000 2.64352 R34 2.64236 0.00000 0.00000 0.00000 0.00000 2.64236 R35 2.60987 -0.00000 0.00000 -0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64321 0.00000 -0.00000 0.00000 0.00000 2.64321 R38 2.04119 0.00000 -0.00000 0.00000 0.00000 2.04119 R39 2.64087 0.00000 0.00000 0.00000 0.00000 2.64087 R40 2.61221 -0.00000 -0.00000 -0.00000 -0.00000 2.61221 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 0.00000 2.04024 R43 2.62874 -0.00000 -0.00000 0.00000 0.00000 2.62874 R44 2.62672 0.00000 -0.00000 0.00000 0.00000 2.62672 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 -0.00000 -0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 -0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 -0.00000 -0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 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0.00000 0.00536 D101 3.13376 0.00000 -0.00000 0.00000 0.00000 3.13376 D102 -0.00917 -0.00000 -0.00000 -0.00000 -0.00000 -0.00917 D103 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D104 3.13876 -0.00000 -0.00000 -0.00000 -0.00000 3.13875 D105 0.02865 0.00000 0.00000 0.00000 0.00000 0.02865 D106 -3.13394 -0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11940 0.00000 0.00000 0.00000 0.00000 -3.11940 D108 0.00120 -0.00000 -0.00000 -0.00000 -0.00000 0.00120 D109 3.14133 -0.00000 -0.00000 -0.00000 -0.00000 3.14133 D110 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D111 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D112 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D113 -3.13827 0.00000 0.00000 -0.00000 -0.00000 -3.13827 D114 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D115 0.00435 -0.00000 -0.00000 -0.00000 -0.00000 0.00435 D116 -3.14157 -0.00000 -0.00000 -0.00000 -0.00000 -3.14157 D117 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D118 3.13423 -0.00000 -0.00000 -0.00000 -0.00000 3.13423 D119 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D120 -0.00298 -0.00000 -0.00000 -0.00000 -0.00000 -0.00298 D121 3.12265 -0.00000 -0.00000 -0.00000 -0.00000 3.12265 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 -0.00000 -0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 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 0.000012 0.000004 NO Predicted change in Energy=-6.788375D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902569 8.103143 6.706891 2 9 0 -1.698132 11.030775 3.033322 3 9 0 2.321049 9.169918 -0.074338 4 8 0 1.177343 8.315336 4.492184 5 7 0 1.079676 11.286614 4.980817 6 7 0 2.365399 11.070306 5.325860 7 7 0 2.158762 13.024918 4.211949 8 7 0 -0.480472 7.326290 6.511770 9 7 0 3.576957 4.014969 12.028678 10 6 0 2.968349 12.140018 4.844466 11 6 0 0.977433 12.448237 4.315452 12 6 0 0.046917 10.313777 5.240815 13 6 0 0.063492 9.133605 4.239442 14 6 0 -1.258092 8.319204 4.395839 15 6 0 -1.262410 7.089520 3.487061 16 6 0 -1.427848 7.895333 5.824282 17 6 0 -2.170517 7.374856 8.072258 18 6 0 -0.877186 7.027852 7.795470 19 6 0 2.820680 4.525138 11.313136 20 6 0 0.069112 6.385340 8.712504 21 6 0 -0.209299 6.270908 10.078628 22 6 0 0.686419 5.659993 10.934119 23 6 0 1.889787 5.153212 10.432602 24 6 0 2.181289 5.264724 9.070409 25 6 0 1.275648 5.875381 8.223224 26 6 0 0.192689 9.629688 2.811838 27 6 0 1.221292 9.171730 1.994934 28 6 0 1.317608 9.628086 0.693556 29 6 0 0.423885 10.533476 0.153341 30 6 0 -0.604497 11.000362 0.960164 31 6 0 -0.698082 10.542389 2.259017 32 1 0 4.029017 12.289386 4.960841 33 1 0 0.037746 12.824088 3.946427 34 1 0 0.992101 7.854240 5.328242 35 1 0 -2.085125 8.974994 4.125266 36 1 0 -2.727354 7.232209 8.981979 37 1 0 -1.127444 6.672829 10.482553 38 1 0 0.464597 5.578200 11.988078 39 1 0 3.110549 4.872079 8.684007 40 1 0 1.494799 5.956490 7.169166 41 1 0 1.937708 8.464923 2.381623 42 1 0 0.534348 10.864938 -0.868188 43 1 0 -1.329095 11.713542 0.596350 44 1 0 -0.907553 10.831500 5.209366 45 1 0 0.199101 9.920986 6.243256 46 1 0 -0.411941 6.452175 3.721629 47 1 0 -2.177901 6.517991 3.627581 48 1 0 -1.197591 7.387347 2.442088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849413 0.000000 3 F 8.626080 5.410560 0.000000 4 O 4.647110 4.215477 4.784506 0.000000 5 N 5.382572 3.402118 5.619253 3.012772 0.000000 6 N 6.201837 4.665789 5.724996 3.113896 1.348677 7 N 7.487701 4.499045 5.767116 4.818908 2.185701 8 N 2.551103 5.225468 7.390826 2.793795 4.523499 9 N 9.328389 12.568394 13.214908 9.002780 10.430032 10 C 7.364283 5.127057 5.782312 4.237924 2.077012 11 C 6.297081 3.288116 5.641183 4.141506 1.342585 12 C 3.966831 2.903844 5.893296 2.414970 1.442428 13 C 3.993454 2.856099 4.868940 1.405029 2.493534 14 C 2.844635 3.066383 5.789339 2.437343 3.822680 15 C 3.752979 3.991143 5.463771 2.909517 5.033117 16 C 1.731180 4.206366 7.104402 2.955995 4.301150 17 C 1.711879 6.243379 9.474358 4.990952 5.951690 18 C 2.538391 6.274982 8.760767 4.097609 5.467049 19 C 8.171609 11.458547 12.308460 7.974431 9.425864 20 C 3.975452 7.546942 9.488609 4.771181 6.242532 21 C 4.688219 8.631877 10.857700 6.108258 7.266804 22 C 6.059643 9.846522 11.669521 6.985011 8.200934 23 C 6.749051 10.107832 11.256807 6.767213 8.246020 24 C 6.283984 9.205633 9.944671 5.592342 7.362165 25 C 4.971890 7.896616 8.988681 4.459115 6.311343 26 C 5.204075 2.363748 3.615427 2.349602 2.869951 27 C 6.352215 3.613493 2.343365 2.640378 3.661732 28 C 7.503035 4.066538 1.344051 4.021513 4.603035 29 C 7.740854 3.611725 2.347415 4.930862 4.929686 30 C 6.833731 2.344130 3.602713 4.781159 4.368527 31 C 5.531118 1.355791 4.055043 3.669335 3.335040 32 H 8.283731 6.172493 6.164517 4.913732 3.115215 33 H 6.209100 2.657632 5.893470 4.682454 2.125890 34 H 4.138970 4.753356 5.717078 0.972583 3.451023 35 H 2.844841 2.359734 6.090077 3.348653 4.011423 36 H 2.442387 7.132667 10.547890 6.047982 6.851348 37 H 4.410498 8.649186 11.383124 6.625284 7.511823 38 H 6.753079 10.704935 12.721979 8.011763 9.059029 39 H 7.106781 9.642779 9.787918 5.758878 7.680124 40 H 4.915146 7.283432 7.967255 3.582061 5.776800 41 H 6.501315 4.497515 2.583741 2.248332 3.931153 42 H 8.764800 4.498138 2.587584 5.970553 5.889487 43 H 7.269767 2.557575 4.499266 5.745220 5.020756 44 H 3.696836 2.323767 6.411104 3.345478 2.051449 45 H 3.624895 3.890347 6.706620 2.569303 2.057693 46 H 4.223827 4.805376 5.409689 2.567284 5.213663 47 H 3.538361 4.576958 6.401365 3.903287 5.931510 48 H 4.648425 3.724871 4.678759 3.271753 5.180287 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850053 6.687981 0.000000 9 N 9.806804 12.012148 7.606829 0.000000 10 C 1.318929 1.355934 6.151930 10.862767 0.000000 11 C 2.201379 1.318640 5.760525 11.720554 2.082932 12 C 2.440272 3.587302 3.289156 9.910159 3.467998 13 C 3.198420 4.419641 2.953940 9.960777 4.224070 14 C 4.643618 5.818286 2.463278 10.008215 5.715128 15 C 5.691119 6.889037 3.133106 10.287446 6.726767 16 C 4.971680 6.463438 1.301527 8.865654 6.189018 17 C 6.463249 8.097398 2.300812 7.744388 7.715787 18 C 5.740624 7.617309 1.376348 6.843749 7.044913 19 C 8.882228 11.095551 6.465073 1.159408 9.992592 20 C 6.220225 8.288886 2.455740 5.377792 7.515558 21 C 7.228561 9.254312 3.729590 4.819511 8.481766 22 C 7.971388 10.079558 4.867787 3.501338 9.180512 23 C 7.830518 10.036564 5.070830 2.586425 9.011438 24 C 6.910884 9.155640 4.228671 3.501590 8.108497 25 C 6.047274 8.245368 2.849240 4.820646 7.316209 26 C 3.621651 4.165734 4.410022 11.310547 4.258829 27 C 4.001079 4.543244 5.167539 11.524641 4.470210 28 C 4.963477 4.962368 6.510221 12.848997 5.124920 29 C 5.550911 5.068470 7.178686 13.908861 5.573323 30 C 5.280576 4.723191 6.658417 13.740170 5.399245 31 C 4.366823 4.258926 5.336343 12.503177 4.762319 32 H 2.094521 2.144691 6.882819 10.891494 1.077437 33 H 3.224369 2.146985 6.088950 12.467933 3.140519 34 H 3.497003 5.416929 1.961617 8.143545 4.744206 35 H 5.063489 5.866854 3.314896 10.914437 6.006016 36 H 7.350805 8.954485 3.340548 7.705669 8.581762 37 H 7.624253 9.511501 4.075868 5.620152 8.857409 38 H 8.840895 10.899173 5.825712 3.483120 10.017855 39 H 7.088752 9.347405 4.861809 3.484106 8.221023 40 H 5.505164 7.690816 2.492030 5.632028 6.768426 41 H 3.954677 4.918589 4.919572 10.749646 4.542482 42 H 6.462287 5.754305 8.247162 14.916725 6.339133 43 H 6.035835 5.192053 7.413524 14.629952 6.057755 44 H 3.283720 3.899771 3.763662 10.633858 4.107066 45 H 2.618282 4.195339 2.695620 8.930960 3.814374 46 H 5.622661 7.074594 2.924665 9.531964 6.711087 47 H 6.652014 7.841443 3.442842 10.486273 7.718283 48 H 5.880070 6.795566 4.132832 11.228176 6.761239 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439165 1.547847 0.000000 14 C 4.696057 2.528904 1.560222 0.000000 15 C 5.866769 3.896899 2.549975 1.529057 0.000000 16 C 5.365714 2.892100 2.503824 1.499645 2.477762 17 C 7.054246 4.644497 4.772261 3.903892 4.682959 18 C 6.703037 4.263512 4.238444 3.656525 4.326036 19 C 10.730361 8.836017 8.881284 8.881459 9.192123 20 C 7.544391 5.242685 5.249884 4.912729 5.438205 21 C 8.531233 6.309903 6.508882 6.131034 6.725171 22 C 9.485342 7.381083 7.567875 7.321314 7.829441 23 C 9.563959 7.548660 7.585125 7.508339 7.869318 24 C 8.698376 6.686873 6.541525 6.558262 6.809017 25 C 7.652585 5.486703 5.287331 5.200095 5.508821 26 C 3.289514 2.527678 1.516853 2.516186 3.004279 27 C 4.022408 3.635817 2.525820 3.555065 3.568027 28 C 4.602945 4.770995 3.793498 4.696201 4.572142 29 C 4.614748 5.106149 4.334252 5.072557 5.081153 30 C 3.982060 4.384029 3.832056 4.406774 4.702419 31 C 3.266272 3.081948 2.546910 3.134034 3.707946 32 H 3.123128 4.454047 5.119059 6.635894 7.563718 33 H 1.077244 2.824390 3.702186 4.709049 5.898024 34 H 4.704335 2.636350 1.919525 2.479705 3.009578 35 H 4.634528 2.753615 2.157486 1.089612 2.153875 36 H 7.918894 5.584708 5.822009 4.936899 5.688633 37 H 8.707410 6.489333 6.815437 6.306799 7.009190 38 H 10.311625 8.253830 8.534820 8.253657 8.805335 39 H 9.001812 7.131163 6.870176 7.025388 7.144792 40 H 7.110143 4.980046 4.552580 4.566418 4.737494 41 H 4.530852 3.894654 2.722372 3.780401 3.654378 42 H 5.438132 6.153152 5.413603 6.115847 6.037410 43 H 4.437518 5.042202 4.676269 5.095359 5.453644 44 H 2.639336 1.086296 2.183238 2.663894 4.134570 45 H 3.272496 1.087351 2.157227 2.846413 4.213053 46 H 6.183507 4.174979 2.772045 2.157853 1.088361 47 H 6.752564 4.686185 3.498521 2.163478 1.088354 48 H 5.818319 4.236232 2.805392 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715939 6.598199 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714136 3.015062 2.496367 3.708436 1.398893 22 C 5.964671 4.392390 3.763910 2.446757 2.417182 23 C 6.305755 5.195478 4.257333 1.427017 2.791368 24 C 5.521170 4.938338 3.753446 2.446555 2.417678 25 C 4.140534 3.761286 2.479084 3.709155 1.398279 26 C 3.835225 6.192014 5.722829 10.258403 6.734904 27 C 4.828151 7.187976 6.530393 10.534597 7.363235 28 C 6.071599 8.466954 7.874994 11.877491 8.739432 29 C 6.522905 8.911625 8.507898 12.899061 9.517992 30 C 5.829130 8.135023 7.910537 12.682444 9.047152 31 C 4.500065 6.781970 6.560210 11.426551 7.714735 32 H 7.059080 8.501044 7.732379 10.104221 8.038257 33 H 5.474206 7.182829 7.017733 11.440528 8.010864 34 H 2.470607 4.214450 3.203805 7.088412 3.803000 35 H 2.117625 4.259869 4.326762 9.774130 5.691203 36 H 3.478433 1.076107 2.207416 6.598727 2.934284 37 H 4.825375 2.718522 2.721963 4.570572 2.155799 38 H 6.851484 5.050291 4.634634 2.667511 3.396655 39 H 6.157527 5.876035 4.619403 2.667716 3.397220 40 H 3.756287 4.032603 2.677011 4.580308 2.144386 41 H 4.848021 7.102752 6.268855 9.801707 6.920720 42 H 7.580101 9.971387 9.579907 13.921387 10.586449 43 H 6.474546 8.684549 8.601584 13.555194 9.809010 44 H 3.044651 4.662576 4.599629 9.535509 5.744057 45 H 2.631686 3.929774 3.455139 7.854396 4.314496 46 H 2.745164 4.782458 4.140536 8.473151 5.014451 47 H 2.699101 4.526525 4.395807 9.382165 5.560855 48 H 3.427872 5.713629 5.374997 10.150578 6.475081 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015563 9.053933 8.999724 7.885249 6.674633 27 C 8.706748 9.619117 9.369611 8.139326 7.047018 28 C 10.083733 11.000605 10.733169 9.484542 8.413113 29 C 10.820431 11.834058 11.694414 10.505347 9.356621 30 C 10.279606 11.387089 11.407791 10.316696 9.085836 31 C 8.923608 10.050474 10.126588 9.085130 7.826132 32 H 8.965330 9.529001 9.243454 8.345569 7.704781 33 H 8.978256 10.028603 10.214835 9.380509 8.252752 34 H 5.149415 6.027771 5.844304 4.703570 3.518125 35 H 6.802450 8.064190 8.377853 7.511513 6.139679 36 H 2.909869 4.235157 5.267307 5.289006 4.294265 37 H 1.080595 2.125993 3.378670 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399719 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286569 9.087274 8.705630 7.418926 6.424045 42 H 11.894995 12.899962 12.734555 11.526080 10.397066 43 H 10.990442 12.148137 12.253611 11.212481 9.951785 44 H 6.707926 7.877692 8.206720 7.445642 6.197808 45 H 5.310362 6.355922 6.568159 5.796778 4.630999 46 H 6.362811 7.338526 7.212657 6.061710 4.842005 47 H 6.749255 7.894681 8.044689 7.085026 5.784452 48 H 7.780739 8.868362 8.852772 7.736731 6.467186 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390003 2.373277 2.711019 2.385951 1.380404 32 H 5.139029 5.138064 5.713491 6.260372 6.255913 33 H 3.393448 4.306835 4.736417 4.447866 3.557559 34 H 3.181755 3.591552 4.973208 5.854979 5.614919 35 H 2.709641 3.938199 4.876654 4.949767 4.038842 36 H 7.234999 8.256654 9.528899 9.938487 9.113453 37 H 8.326202 9.154274 10.513624 11.135701 10.472674 38 H 10.034534 10.646547 12.028942 12.830332 12.335222 39 H 8.101304 8.173126 9.470034 10.584982 10.536373 40 H 5.845869 6.097971 7.446176 8.444966 8.270392 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898797 4.197545 5.176107 5.236882 4.263341 45 H 3.443766 4.433339 5.668864 6.124764 5.451778 46 H 3.360043 3.611773 4.716671 5.485281 5.324357 47 H 3.995972 4.611115 5.522661 5.913016 5.448153 48 H 2.664148 3.038908 3.795327 4.214934 3.949903 31 32 33 34 35 31 C 0.000000 32 H 5.718157 0.000000 33 H 2.931714 4.152732 0.000000 34 H 4.416221 5.387798 5.245912 0.000000 35 H 2.804194 7.004721 4.399328 3.488920 0.000000 36 H 7.763599 9.348430 8.016961 5.250815 5.199752 37 H 9.098593 9.414037 9.050778 5.696940 6.828778 38 H 10.984062 10.350225 10.832970 7.057764 8.936616 39 H 9.377557 8.349969 9.753010 4.964097 8.038100 40 H 7.067444 7.169695 7.724827 2.691312 5.585029 41 H 3.358316 5.064826 5.006075 3.154310 4.414029 42 H 3.376734 6.944015 5.221628 6.904316 5.947110 43 H 2.129375 6.934677 3.784783 6.532455 4.530395 44 H 2.971872 5.153341 2.541459 3.533680 2.451236 45 H 4.131009 4.682111 3.705328 2.395315 3.255529 46 H 4.353271 7.438467 6.391716 2.553101 3.054028 47 H 4.500957 8.579768 6.691608 3.837541 2.508617 48 H 3.199580 7.595494 5.774707 3.652756 2.478191 36 37 38 39 40 36 H 0.000000 37 H 2.263700 0.000000 38 H 4.686248 2.449370 0.000000 39 H 6.303975 4.943485 4.291451 0.000000 40 H 4.768682 4.285771 4.942301 2.466037 0.000000 41 H 8.176007 8.844875 10.138402 7.348750 5.423003 42 H 10.993690 12.213707 13.901008 11.567004 9.466487 43 H 9.610216 11.098940 13.062589 11.485915 9.182589 44 H 5.522606 6.719330 8.685096 7.983293 5.777355 45 H 4.826413 5.502898 7.206473 6.318643 4.272396 46 H 5.800075 6.802259 8.358608 6.287275 3.970752 47 H 5.429695 6.936719 8.818385 7.499611 5.132916 48 H 6.718216 8.072455 9.857069 7.990507 5.625085 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657502 6.246348 4.715465 0.000000 45 H 4.478290 7.181648 6.118512 1.767101 0.000000 46 H 3.371590 6.436953 6.187934 4.651610 4.331815 47 H 4.720296 6.816465 6.074750 4.766779 4.906349 48 H 3.315860 5.104036 4.705317 4.427656 4.776918 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389121 0.0704132 0.0657428 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6405170618 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6006652213 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= 0.000001 0.000005 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2905. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1362 9. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2905. Iteration 1 A^-1*A deviation from orthogonality is 3.01D-15 for 2746 2630. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 A.U. after 3 cycles NFock= 3 Conv=0.49D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000156 0.000005657 0.000002175 2 9 0.000002895 0.000004268 0.000001998 3 9 -0.000002703 -0.000002404 -0.000001275 4 8 -0.000001069 -0.000001310 -0.000000651 5 7 0.000004648 -0.000001225 0.000000088 6 7 0.000004563 -0.000003695 -0.000000861 7 7 0.000007339 -0.000003075 -0.000000270 8 7 -0.000001458 0.000001259 0.000000264 9 7 -0.000003598 -0.000007442 -0.000003276 10 6 0.000006249 -0.000004663 -0.000001035 11 6 0.000006410 -0.000000949 0.000000435 12 6 0.000003124 0.000000579 0.000000604 13 6 0.000000239 0.000000821 0.000000298 14 6 -0.000001127 0.000003155 0.000001097 15 6 -0.000004002 0.000003389 0.000000808 16 6 -0.000000930 0.000003193 0.000001064 17 6 -0.000000293 0.000003992 0.000001504 18 6 -0.000001079 0.000001695 0.000000570 19 6 -0.000003316 -0.000005805 -0.000002764 20 6 -0.000001632 -0.000000254 -0.000000291 21 6 -0.000000850 -0.000000056 -0.000000100 22 6 -0.000001330 -0.000001927 -0.000000914 23 6 -0.000002655 -0.000003983 -0.000001828 24 6 -0.000003422 -0.000004197 -0.000001966 25 6 -0.000002894 -0.000002369 -0.000001249 26 6 0.000000138 0.000000861 0.000000324 27 6 -0.000001315 -0.000000827 -0.000000430 28 6 -0.000001332 -0.000000732 -0.000000436 29 6 -0.000000070 0.000001043 0.000000382 30 6 0.000001340 0.000002741 0.000001267 31 6 0.000001505 0.000002561 0.000001198 32 1 0.000006558 -0.000006665 -0.000001761 33 1 0.000006834 0.000000880 0.000001198 34 1 -0.000001325 -0.000001188 -0.000000624 35 1 -0.000000107 0.000004706 0.000001809 36 1 0.000000112 0.000004798 0.000001870 37 1 0.000000142 0.000001538 0.000000610 38 1 -0.000000800 -0.000001721 -0.000000780 39 1 -0.000004423 -0.000005793 -0.000002778 40 1 -0.000003494 -0.000002494 -0.000001414 41 1 -0.000002277 -0.000002249 -0.000001145 42 1 -0.000000167 0.000001063 0.000000377 43 1 0.000002418 0.000004154 0.000001890 44 1 0.000004081 0.000002345 0.000001414 45 1 0.000003117 0.000000065 0.000000395 46 1 -0.000005026 0.000001756 0.000000058 47 1 -0.000004969 0.000005021 0.000001317 48 1 -0.000004207 0.000003484 0.000000832 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007442 RMS 0.000002781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000128 RMS 0.000000028 Search for a local minimum. Step number 169 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 169 DE= 6.37D-12 DEPred=-6.79D-12 R=-9.38D-01 Trust test=-9.38D-01 RLast= 3.30D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= 0 0 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-1.52957803D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18302829D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002189 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 -0.00000 0.00000 0.00000 0.00000 3.27146 R2 3.23498 0.00000 0.00000 -0.00000 -0.00000 3.23498 R3 2.56207 -0.00000 0.00000 -0.00000 -0.00000 2.56207 R4 2.53989 0.00000 0.00000 0.00000 0.00000 2.53989 R5 2.65512 -0.00000 0.00000 0.00000 0.00000 2.65512 R6 1.83791 -0.00000 0.00000 -0.00000 -0.00000 1.83791 R7 2.54863 0.00000 0.00000 0.00000 0.00000 2.54863 R8 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R9 2.72579 -0.00000 0.00000 0.00000 0.00000 2.72579 R10 2.49241 0.00000 0.00000 0.00000 0.00000 2.49241 R11 2.56234 0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49187 -0.00000 0.00000 0.00000 0.00000 2.49187 R13 2.45953 0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19096 0.00000 0.00000 0.00000 0.00000 2.19096 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05480 -0.00000 0.00000 -0.00000 -0.00000 2.05480 R21 2.94839 -0.00000 0.00000 -0.00000 -0.00000 2.94839 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 -0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05907 -0.00000 0.00000 -0.00000 -0.00000 2.05907 R26 2.05670 0.00000 0.00000 0.00000 0.00000 2.05670 R27 2.05669 -0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58397 0.00000 0.00000 0.00000 0.00000 2.58397 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69667 -0.00000 0.00000 -0.00000 -0.00000 2.69667 R33 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R34 2.64236 0.00000 0.00000 -0.00000 -0.00000 2.64236 R35 2.60987 -0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64087 -0.00000 0.00000 -0.00000 -0.00000 2.64087 R40 2.61221 -0.00000 0.00000 0.00000 0.00000 2.61221 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62874 -0.00000 0.00000 -0.00000 -0.00000 2.62874 R44 2.62672 -0.00000 0.00000 -0.00000 -0.00000 2.62672 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85433 0.00000 0.00000 -0.00000 -0.00000 1.85433 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12737 -0.00000 0.00000 -0.00000 -0.00000 2.12737 A5 2.23743 0.00000 0.00000 0.00000 0.00000 2.23743 A6 1.78478 0.00000 0.00000 0.00000 0.00000 1.78478 A7 1.78531 0.00000 0.00000 0.00000 0.00000 1.78531 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01154 -0.00000 0.00000 -0.00000 -0.00000 2.01154 A10 2.12122 0.00000 0.00000 0.00000 0.00000 2.12122 A11 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13894 -0.00000 0.00000 0.00000 0.00000 2.13895 A14 2.21680 -0.00000 0.00000 -0.00000 -0.00000 2.21680 A15 1.97138 -0.00000 0.00000 -0.00000 -0.00000 1.97138 A16 1.87805 0.00000 0.00000 -0.00000 -0.00000 1.87805 A17 1.88557 0.00000 0.00000 0.00000 0.00000 1.88557 A18 1.93271 0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89845 -0.00000 0.00000 -0.00000 -0.00000 1.89845 A21 1.91363 -0.00000 0.00000 0.00000 0.00000 1.91363 A22 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A23 1.86737 0.00000 0.00000 -0.00000 -0.00000 1.86737 A24 1.90082 0.00000 0.00000 0.00000 0.00000 1.90082 A25 1.93953 0.00000 0.00000 -0.00000 -0.00000 1.93953 A26 1.91474 -0.00000 0.00000 -0.00000 -0.00000 1.91474 A27 1.94185 -0.00000 0.00000 -0.00000 -0.00000 1.94185 A28 1.91654 0.00000 0.00000 0.00000 0.00000 1.91655 A29 1.87955 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91611 -0.00000 0.00000 -0.00000 -0.00000 1.91611 A31 1.91165 0.00000 0.00000 -0.00000 -0.00000 1.91165 A32 1.89729 -0.00000 0.00000 -0.00000 -0.00000 1.89729 A33 1.91840 0.00000 0.00000 -0.00000 -0.00000 1.91840 A34 1.92619 -0.00000 0.00000 0.00000 0.00000 1.92619 A35 1.92875 0.00000 0.00000 -0.00000 -0.00000 1.92875 A36 1.89860 -0.00000 0.00000 0.00000 0.00000 1.89860 A37 1.89715 -0.00000 0.00000 0.00000 0.00000 1.89715 A38 1.89412 -0.00000 0.00000 -0.00000 -0.00000 1.89412 A39 1.98586 -0.00000 0.00000 -0.00000 -0.00000 1.98586 A40 2.15092 -0.00000 0.00000 -0.00000 -0.00000 2.15091 A41 2.14637 0.00000 0.00000 0.00000 0.00000 2.14637 A42 1.92942 -0.00000 0.00000 0.00000 0.00000 1.92942 A43 2.10526 0.00000 0.00000 -0.00000 -0.00000 2.10526 A44 2.24839 0.00000 0.00000 0.00000 0.00000 2.24839 A45 1.98930 -0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08563 0.00000 0.00000 0.00000 0.00000 2.08563 A47 2.20822 0.00000 0.00000 0.00000 0.00000 2.20822 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.09200 0.00000 0.00000 0.00000 0.00000 2.09200 A50 2.07558 -0.00000 0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 -0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09869 -0.00000 0.00000 0.00000 0.00000 2.09869 A53 2.07607 0.00000 0.00000 -0.00000 -0.00000 2.07607 A54 2.08995 0.00000 0.00000 0.00000 0.00000 2.08995 A55 2.09985 -0.00000 0.00000 -0.00000 -0.00000 2.09985 A56 2.09336 0.00000 0.00000 -0.00000 -0.00000 2.09336 A57 2.09376 -0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09498 -0.00000 0.00000 0.00000 0.00000 2.09498 A59 2.09444 0.00000 0.00000 -0.00000 -0.00000 2.09444 A60 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A61 2.09333 0.00000 0.00000 0.00000 0.00000 2.09333 A62 2.10009 -0.00000 0.00000 -0.00000 -0.00000 2.10009 A63 2.10828 -0.00000 0.00000 0.00000 0.00000 2.10828 A64 2.08217 -0.00000 0.00000 0.00000 0.00000 2.08217 A65 2.09272 0.00000 0.00000 -0.00000 -0.00000 2.09272 A66 2.10367 -0.00000 0.00000 0.00000 0.00000 2.10367 A67 2.13468 -0.00000 0.00000 -0.00000 -0.00000 2.13468 A68 2.04482 0.00000 0.00000 0.00000 0.00000 2.04482 A69 2.08939 0.00000 0.00000 -0.00000 -0.00000 2.08939 A70 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A71 2.10338 -0.00000 0.00000 -0.00000 -0.00000 2.10338 A72 2.06839 0.00000 0.00000 -0.00000 -0.00000 2.06839 A73 2.07459 0.00000 0.00000 0.00000 0.00000 2.07459 A74 2.14020 -0.00000 0.00000 -0.00000 -0.00000 2.14020 A75 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 A76 2.09992 0.00000 0.00000 0.00000 0.00000 2.09992 A77 2.12063 0.00000 0.00000 -0.00000 -0.00000 2.12063 A78 2.07782 -0.00000 0.00000 -0.00000 -0.00000 2.07782 A79 2.12174 -0.00000 0.00000 -0.00000 -0.00000 2.12174 A80 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A81 2.07383 -0.00000 0.00000 -0.00000 -0.00000 2.07383 A82 2.05767 -0.00000 0.00000 0.00000 0.00000 2.05767 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 A85 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D1 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D2 3.13292 -0.00000 0.00000 -0.00001 -0.00001 3.13291 D3 0.00533 0.00000 0.00000 0.00000 0.00000 0.00533 D4 -3.12095 0.00000 0.00000 -0.00000 -0.00000 -3.12095 D5 1.24345 0.00000 0.00000 -0.00000 -0.00000 1.24344 D6 -0.85139 -0.00000 0.00000 -0.00000 -0.00000 -0.85140 D7 -2.93463 0.00000 0.00000 -0.00000 -0.00000 -2.93464 D8 0.00645 -0.00000 0.00000 0.00000 0.00000 0.00645 D9 3.07608 -0.00000 0.00000 -0.00000 -0.00000 3.07608 D10 -0.00818 0.00000 0.00000 -0.00000 -0.00000 -0.00818 D11 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0.00000 -0.00000 -0.00000 -0.00917 D103 -0.00150 -0.00000 0.00000 0.00000 0.00000 -0.00150 D104 3.13875 0.00000 0.00000 0.00000 0.00000 3.13876 D105 0.02865 0.00000 0.00000 0.00000 0.00000 0.02865 D106 -3.13394 0.00000 0.00000 0.00000 0.00000 -3.13394 D107 -3.11940 -0.00000 0.00000 -0.00000 -0.00000 -3.11940 D108 0.00120 -0.00000 0.00000 -0.00000 -0.00000 0.00120 D109 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D110 -0.00129 0.00000 0.00000 -0.00000 -0.00000 -0.00129 D111 0.00109 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D112 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D113 -3.13827 -0.00000 0.00000 -0.00000 -0.00000 -3.13827 D114 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D115 0.00435 -0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14157 -0.00000 0.00000 0.00000 0.00000 -3.14157 D117 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D118 3.13423 -0.00000 0.00000 0.00000 0.00000 3.13423 D119 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D120 -0.00298 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-5.756846D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902577 8.103127 6.706886 2 9 0 -1.698127 11.030784 3.033330 3 9 0 2.321033 9.169910 -0.074347 4 8 0 1.177340 8.315330 4.492178 5 7 0 1.079688 11.286607 4.980816 6 7 0 2.365412 11.070290 5.325852 7 7 0 2.158782 13.024906 4.211947 8 7 0 -0.480472 7.326296 6.511773 9 7 0 3.576963 4.014994 12.028688 10 6 0 2.968366 12.140000 4.844458 11 6 0 0.977449 12.448232 4.315453 12 6 0 0.046926 10.313775 5.240815 13 6 0 0.063491 9.133604 4.239441 14 6 0 -1.258095 8.319208 4.395840 15 6 0 -1.262421 7.089526 3.487060 16 6 0 -1.427850 7.895334 5.824283 17 6 0 -2.170526 7.374838 8.072253 18 6 0 -0.877190 7.027848 7.795469 19 6 0 2.820684 4.525157 11.313144 20 6 0 0.069110 6.385340 8.712505 21 6 0 -0.209317 6.270878 10.078623 22 6 0 0.686402 5.659968 10.934116 23 6 0 1.889789 5.153224 10.432608 24 6 0 2.181308 5.264767 9.070421 25 6 0 1.275665 5.875417 8.223234 26 6 0 0.192686 9.629688 2.811837 27 6 0 1.221284 9.171726 1.994930 28 6 0 1.317597 9.628083 0.693551 29 6 0 0.423877 10.533477 0.153340 30 6 0 -0.604500 11.000368 0.960168 31 6 0 -0.698082 10.542394 2.259021 32 1 0 4.029035 12.289362 4.960829 33 1 0 0.037763 12.824089 3.946434 34 1 0 0.992099 7.854236 5.328238 35 1 0 -2.085126 8.975002 4.125271 36 1 0 -2.727365 7.232183 8.981970 37 1 0 -1.127478 6.672770 10.482543 38 1 0 0.464567 5.578152 11.988071 39 1 0 3.110582 4.872150 8.684025 40 1 0 1.494829 5.956549 7.169180 41 1 0 1.937697 8.464914 2.381615 42 1 0 0.534338 10.864940 -0.868188 43 1 0 -1.329095 11.713553 0.596357 44 1 0 -0.907542 10.831503 5.209370 45 1 0 0.199110 9.920982 6.243255 46 1 0 -0.411953 6.452177 3.721623 47 1 0 -2.177913 6.518000 3.627583 48 1 0 -1.197605 7.387355 2.442087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849422 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647115 4.215477 4.784506 0.000000 5 N 5.382592 3.402118 5.619254 3.012771 0.000000 6 N 6.201856 4.665787 5.724995 3.113894 1.348677 7 N 7.487722 4.499045 5.767117 4.818907 2.185701 8 N 2.551103 5.225465 7.390827 2.793795 4.523493 9 N 9.328389 12.568387 13.214915 9.002781 10.430016 10 C 7.364303 5.127056 5.782311 4.237922 2.077012 11 C 6.297102 3.288116 5.641184 4.141506 1.342585 12 C 3.966849 2.903843 5.893297 2.414970 1.442428 13 C 3.993460 2.856098 4.868940 1.405029 2.493534 14 C 2.844634 3.066384 5.789337 2.437342 3.822680 15 C 3.752969 3.991143 5.463768 2.909516 5.033116 16 C 1.731180 4.206366 7.104401 2.955996 4.301153 17 C 1.711879 6.243384 9.474359 4.990958 5.951706 18 C 2.538392 6.274983 8.760769 4.097613 5.467053 19 C 8.171609 11.458541 12.308466 7.974432 9.425850 20 C 3.975452 7.546941 9.488612 4.771184 6.242531 21 C 4.688219 8.631884 10.857710 6.108271 7.266823 22 C 6.059643 9.846526 11.669532 6.985022 8.200946 23 C 6.749052 10.107827 11.256813 6.767215 8.246010 24 C 6.283985 9.205620 9.944669 5.592333 7.362132 25 C 4.971891 7.896604 8.988678 4.459105 6.311312 26 C 5.204080 2.363748 3.615427 2.349601 2.869951 27 C 6.352217 3.613493 2.343365 2.640378 3.661733 28 C 7.503036 4.066538 1.344051 4.021512 4.603036 29 C 7.740856 3.611725 2.347415 4.930862 4.929687 30 C 6.833735 2.344130 3.602713 4.781159 4.368527 31 C 5.531123 1.355791 4.055043 3.669335 3.335040 32 H 8.283751 6.172492 6.164515 4.913729 3.115215 33 H 6.209121 2.657634 5.893473 4.682455 2.125890 34 H 4.138975 4.753355 5.717079 0.972583 3.451020 35 H 2.844842 2.359734 6.090076 3.348652 4.011424 36 H 2.442387 7.132673 10.547890 6.047988 6.851368 37 H 4.410497 8.649203 11.383139 6.625304 7.511862 38 H 6.753078 10.704944 12.721993 8.011778 9.059053 39 H 7.106783 9.642760 9.787912 5.758862 7.680074 40 H 4.915149 7.283412 7.967245 3.582036 5.776746 41 H 6.501316 4.497515 2.583741 2.248332 3.931154 42 H 8.764801 4.498138 2.587584 5.970552 5.889487 43 H 7.269771 2.557575 4.499266 5.745220 5.020756 44 H 3.696857 2.323766 6.411104 3.345478 2.051449 45 H 3.624916 3.890346 6.706621 2.569304 2.057693 46 H 4.223817 4.805375 5.409683 2.567283 5.213661 47 H 3.538343 4.576959 6.401361 3.903286 5.931510 48 H 4.648415 3.724871 4.678755 3.271753 5.180286 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850047 6.687976 0.000000 9 N 9.806787 12.012127 7.606829 0.000000 10 C 1.318929 1.355934 6.151924 10.862747 0.000000 11 C 2.201379 1.318640 5.760520 11.720536 2.082932 12 C 2.440272 3.587302 3.289151 9.910148 3.467998 13 C 3.198419 4.419641 2.953938 9.960774 4.224069 14 C 4.643617 5.818286 2.463279 10.008217 5.715128 15 C 5.691116 6.889036 3.133112 10.287458 6.726765 16 C 4.971682 6.463441 1.301527 8.865655 6.189020 17 C 6.463267 8.097415 2.300812 7.744389 7.715804 18 C 5.740628 7.617313 1.376348 6.843749 7.044918 19 C 8.882213 11.095533 6.465074 1.159408 9.992575 20 C 6.220224 8.288884 2.455741 5.377792 7.515556 21 C 7.228584 9.254334 3.729592 4.819511 8.481790 22 C 7.971404 10.079572 4.867789 3.501338 9.180529 23 C 7.830507 10.036551 5.070831 2.586425 9.011425 24 C 6.910846 9.155602 4.228671 3.501590 8.108456 25 C 6.047237 8.245333 2.849239 4.820646 7.316172 26 C 3.621649 4.165734 4.410021 11.310546 4.258828 27 C 4.001078 4.543244 5.167539 11.524644 4.470209 28 C 4.963475 4.962369 6.510221 12.849001 5.124919 29 C 5.550910 5.068471 7.178685 13.908862 5.573323 30 C 5.280574 4.723192 6.658416 13.740168 5.399245 31 C 4.366821 4.258927 5.336342 12.503174 4.762318 32 H 2.094521 2.144691 6.882813 10.891472 1.077437 33 H 3.224369 2.146985 6.088946 12.467916 3.140519 34 H 3.496998 5.416925 1.961617 8.143545 4.744201 35 H 5.063489 5.866855 3.314896 10.914437 6.006016 36 H 7.350826 8.954507 3.340548 7.705670 8.581785 37 H 7.624298 9.511546 4.075871 5.620151 8.857457 38 H 8.840925 10.899202 5.825714 3.483120 10.017887 39 H 7.088691 9.347344 4.861808 3.484106 8.220957 40 H 5.505100 7.690757 2.492029 5.632028 6.768361 41 H 3.954675 4.918589 4.919573 10.749651 4.542481 42 H 6.462286 5.754306 8.247161 14.916727 6.339132 43 H 6.035834 5.192053 7.413523 14.629948 6.057755 44 H 3.283720 3.899771 3.763658 10.633846 4.107066 45 H 2.618282 4.195339 2.695613 8.930947 3.814375 46 H 5.622657 7.074592 2.924673 9.531980 6.711084 47 H 6.652012 7.841443 3.442848 10.486287 7.718281 48 H 5.880068 6.795565 4.132837 11.228189 6.761237 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439165 1.547847 0.000000 14 C 4.696058 2.528905 1.560222 0.000000 15 C 5.866769 3.896900 2.549975 1.529058 0.000000 16 C 5.365716 2.892102 2.503824 1.499645 2.477762 17 C 7.054262 4.644511 4.772267 3.903892 4.682953 18 C 6.703041 4.263516 4.238446 3.656525 4.326037 19 C 10.730346 8.836007 8.881282 8.881461 9.192134 20 C 7.544389 5.242683 5.249885 4.912730 5.438210 21 C 8.531252 6.309918 6.508892 6.131037 6.725170 22 C 9.485354 7.381093 7.567882 7.321317 7.829444 23 C 9.563947 7.548652 7.585124 7.508342 7.869328 24 C 8.698343 6.686850 6.541515 6.558263 6.809033 25 C 7.652554 5.486679 5.287320 5.200096 5.508836 26 C 3.289514 2.527678 1.516853 2.516186 3.004278 27 C 4.022409 3.635817 2.525820 3.555063 3.568024 28 C 4.602946 4.770995 3.793498 4.696199 4.572139 29 C 4.614749 5.106149 4.334252 5.072556 5.081150 30 C 3.982061 4.384029 3.832056 4.406773 4.702417 31 C 3.266273 3.081948 2.546909 3.134034 3.707945 32 H 3.123128 4.454047 5.119057 6.635893 7.563715 33 H 1.077244 2.824391 3.702188 4.709052 5.898026 34 H 4.704332 2.636348 1.919525 2.479706 3.009581 35 H 4.634530 2.753615 2.157486 1.089612 2.153875 36 H 7.918914 5.584724 5.822016 4.936899 5.688625 37 H 8.707450 6.489364 6.815455 6.306803 7.009185 38 H 10.311649 8.253848 8.534832 8.253661 8.805335 39 H 9.001760 7.131127 6.870159 7.025388 7.144813 40 H 7.110091 4.980004 4.552558 4.566417 4.737517 41 H 4.530853 3.894654 2.722372 3.780400 3.654375 42 H 5.438134 6.153152 5.413603 6.115845 6.037407 43 H 4.437519 5.042202 4.676268 5.095359 5.453643 44 H 2.639336 1.086296 2.183238 2.663896 4.134571 45 H 3.272496 1.087351 2.157227 2.846413 4.213054 46 H 6.183506 4.174979 2.772045 2.157853 1.088361 47 H 6.752565 4.686186 3.498521 2.163478 1.088354 48 H 5.818319 4.236233 2.805392 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715940 6.598199 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714137 3.015060 2.496367 3.708435 1.398893 22 C 5.964673 4.392389 3.763910 2.446757 2.417182 23 C 6.305756 5.195479 4.257333 1.427017 2.791368 24 C 5.521170 4.938339 3.753447 2.446555 2.417679 25 C 4.140534 3.761288 2.479085 3.709155 1.398279 26 C 3.835225 6.192018 5.722831 10.258403 6.734905 27 C 4.828150 7.187978 6.530395 10.534600 7.363238 28 C 6.071599 8.466956 7.874995 11.877494 8.739435 29 C 6.522905 8.911627 8.507899 12.899063 9.517994 30 C 5.829130 8.135027 7.910539 12.682443 9.047152 31 C 4.500065 6.781974 6.560212 11.426549 7.714736 32 H 7.059081 8.501062 7.732384 10.104202 8.038256 33 H 5.474209 7.182845 7.017737 11.440513 8.010862 34 H 2.470608 4.214456 3.203809 7.088413 3.803003 35 H 2.117625 4.259868 4.326762 9.774130 5.691203 36 H 3.478433 1.076107 2.207416 6.598728 2.934285 37 H 4.825378 2.718519 2.721964 4.570571 2.155799 38 H 6.851485 5.050290 4.634634 2.667511 3.396655 39 H 6.157526 5.876037 4.619403 2.667716 3.397221 40 H 3.756287 4.032606 2.677012 4.580307 2.144386 41 H 4.848020 7.102754 6.268857 9.801712 6.920724 42 H 7.580100 9.971388 9.579909 13.921390 10.586451 43 H 6.474546 8.684553 8.601585 13.555192 9.809010 44 H 3.044655 4.662591 4.599633 9.535498 5.744055 45 H 2.631689 3.929791 3.455143 7.854384 4.314494 46 H 2.745164 4.782453 4.140539 8.473166 5.014458 47 H 2.699100 4.526513 4.395806 9.382177 5.560859 48 H 3.427872 5.713623 5.374999 10.150590 6.475086 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421629 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015572 9.053941 8.999724 7.885241 6.674624 27 C 8.706758 9.619127 9.369614 8.139321 7.047012 28 C 10.083743 11.000614 10.733172 9.484538 8.413108 29 C 10.820440 11.834067 11.694416 10.505341 9.356615 30 C 10.279615 11.387096 11.407791 10.316688 9.085828 31 C 8.923616 10.050481 10.126587 9.085120 7.826123 32 H 8.965356 9.529020 9.243441 8.345525 7.704741 33 H 8.978273 10.028612 10.214824 9.380479 8.252725 34 H 5.149426 6.027780 5.844305 4.703563 3.518116 35 H 6.802451 8.064192 8.377854 7.511512 6.139677 36 H 2.909866 4.235155 5.267308 5.289009 4.294268 37 H 1.080595 2.125993 3.378670 3.863240 3.393426 38 H 2.140088 1.080150 2.152042 3.399719 3.862673 39 H 3.863039 3.400031 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286580 9.087285 8.705634 7.418923 6.424040 42 H 11.895004 12.899971 12.734557 11.526075 10.397060 43 H 10.990449 12.148143 12.253609 11.212472 9.951776 44 H 6.707939 7.877699 8.206712 7.445620 6.197786 45 H 5.310379 6.355932 6.568149 5.796750 4.630970 46 H 6.362812 7.338531 7.212670 6.061731 4.842025 47 H 6.749249 7.894679 8.044699 7.085047 5.784473 48 H 7.780740 8.868365 8.852783 7.736746 6.467200 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390002 2.373276 2.711019 2.385951 1.380404 32 H 5.139027 5.138062 5.713489 6.260370 6.255912 33 H 3.393451 4.306837 4.736420 4.447870 3.557562 34 H 3.181755 3.591552 4.973208 5.854979 5.614919 35 H 2.709641 3.938198 4.876653 4.949765 4.038842 36 H 7.235004 8.256657 9.528901 9.938490 9.113457 37 H 8.326219 9.154291 10.513640 11.135716 10.472690 38 H 10.034547 10.646561 12.028955 12.830345 12.335233 39 H 8.101289 8.173114 9.470024 10.584970 10.536359 40 H 5.845850 6.097955 7.446163 8.444952 8.270376 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140641 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898797 4.197545 5.176107 5.236882 4.263340 45 H 3.443766 4.433339 5.668864 6.124764 5.451777 46 H 3.360041 3.611769 4.716666 5.485277 5.324354 47 H 3.995971 4.611112 5.522658 5.913013 5.448151 48 H 2.664147 3.038906 3.795323 4.214932 3.949901 31 32 33 34 35 31 C 0.000000 32 H 5.718155 0.000000 33 H 2.931717 4.152732 0.000000 34 H 4.416220 5.387792 5.245911 0.000000 35 H 2.804194 7.004720 4.399331 3.488920 0.000000 36 H 7.763604 9.348454 8.016981 5.250821 5.199751 37 H 9.098609 9.414088 9.050814 5.696958 6.828782 38 H 10.984073 10.350261 10.832991 7.057777 8.936618 39 H 9.377541 8.349896 9.752965 4.964082 8.038098 40 H 7.067425 7.169626 7.724781 2.691286 5.585026 41 H 3.358316 5.064823 5.006078 3.154310 4.414027 42 H 3.376734 6.944013 5.221632 6.904316 5.947109 43 H 2.129375 6.934676 3.784786 6.532454 4.530395 44 H 2.971871 5.153341 2.541458 3.533678 2.451238 45 H 4.131009 4.682111 3.705328 2.395313 3.255529 46 H 4.353269 7.438463 6.391717 2.553105 3.054028 47 H 4.500957 8.579765 6.691610 3.837543 2.508618 48 H 3.199579 7.595491 5.774709 3.652759 2.478190 36 37 38 39 40 36 H 0.000000 37 H 2.263692 0.000000 38 H 4.686245 2.449369 0.000000 39 H 6.303979 4.943485 4.291451 0.000000 40 H 4.768687 4.285772 4.942300 2.466036 0.000000 41 H 8.176009 8.844892 10.138417 7.348741 5.422989 42 H 10.993692 12.213723 13.901021 11.566994 9.466474 43 H 9.610220 11.098955 13.062599 11.485899 9.182572 44 H 5.522624 6.719359 8.685111 7.983259 5.777319 45 H 4.826433 5.502933 7.206493 6.318601 4.272348 46 H 5.800068 6.802254 8.358610 6.287302 3.970782 47 H 5.429680 6.936703 8.818377 7.499641 5.132950 48 H 6.718208 8.072451 9.857070 7.990527 5.625105 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657502 6.246347 4.715464 0.000000 45 H 4.478290 7.181648 6.118511 1.767101 0.000000 46 H 3.371586 6.436949 6.187932 4.651611 4.331816 47 H 4.720292 6.816462 6.074750 4.766781 4.906350 48 H 3.315857 5.104033 4.705315 4.427656 4.776919 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389120 0.0704132 0.0657428 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6404060845 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6005542469 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= -0.000007 -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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 243. Iteration 1 A*A^-1 deviation from orthogonality is 3.92D-15 for 1363 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1665. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2003 990. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000113 0.000005661 0.000002202 2 9 0.000002843 0.000004316 0.000002013 3 9 -0.000002747 -0.000002374 -0.000001235 4 8 -0.000001090 -0.000001308 -0.000000579 5 7 0.000004742 -0.000001294 0.000000034 6 7 0.000004670 -0.000003678 -0.000000750 7 7 0.000007287 -0.000003117 -0.000000298 8 7 -0.000001400 0.000001234 0.000000370 9 7 -0.000003657 -0.000007423 -0.000003319 10 6 0.000006157 -0.000004744 -0.000001060 11 6 0.000006435 -0.000000741 0.000000439 12 6 0.000003100 0.000000511 0.000000588 13 6 0.000000347 0.000000791 0.000000352 14 6 -0.000001134 0.000003150 0.000001096 15 6 -0.000004019 0.000003374 0.000000812 16 6 -0.000000972 0.000003113 0.000001096 17 6 -0.000000233 0.000004029 0.000001534 18 6 -0.000001120 0.000001660 0.000000455 19 6 -0.000003098 -0.000005932 -0.000002580 20 6 -0.000001641 -0.000000233 -0.000000286 21 6 -0.000000881 -0.000000027 -0.000000156 22 6 -0.000001436 -0.000001838 -0.000000878 23 6 -0.000002710 -0.000003957 -0.000001861 24 6 -0.000003447 -0.000004199 -0.000002140 25 6 -0.000002900 -0.000002357 -0.000001266 26 6 0.000000159 0.000000851 0.000000358 27 6 -0.000001207 -0.000000860 -0.000000532 28 6 -0.000001340 -0.000000729 -0.000000466 29 6 -0.000000060 0.000001039 0.000000408 30 6 0.000001386 0.000002735 0.000001180 31 6 0.000001442 0.000002616 0.000001130 32 1 0.000006543 -0.000006655 -0.000001749 33 1 0.000006803 0.000000863 0.000001177 34 1 -0.000001327 -0.000001155 -0.000000653 35 1 -0.000000124 0.000004734 0.000001807 36 1 0.000000131 0.000004813 0.000001870 37 1 0.000000162 0.000001573 0.000000615 38 1 -0.000000786 -0.000001706 -0.000000739 39 1 -0.000004410 -0.000005837 -0.000002782 40 1 -0.000003511 -0.000002527 -0.000001388 41 1 -0.000002282 -0.000002233 -0.000001135 42 1 -0.000000171 0.000001058 0.000000401 43 1 0.000002413 0.000004146 0.000001900 44 1 0.000004039 0.000002328 0.000001407 45 1 0.000003133 0.000000064 0.000000416 46 1 -0.000005028 0.000001757 0.000000060 47 1 -0.000004970 0.000005023 0.000001318 48 1 -0.000004203 0.000003484 0.000000813 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007423 RMS 0.000002782 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 0.000000034 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= 3.64D-12 DEPred=-5.76D-12 R=-6.32D-01 Trust test=-6.32D-01 RLast= 5.58D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 0 0 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-2.62885733D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18302824D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003439 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 0.00000 0.00000 -0.00000 -0.00000 3.27146 R2 3.23498 -0.00000 0.00000 0.00000 0.00000 3.23498 R3 2.56207 0.00000 0.00000 0.00000 0.00000 2.56207 R4 2.53989 -0.00000 0.00000 -0.00000 -0.00000 2.53989 R5 2.65512 -0.00000 0.00000 -0.00000 -0.00000 2.65512 R6 1.83791 -0.00000 0.00000 0.00000 0.00000 1.83791 R7 2.54863 0.00000 0.00000 0.00000 0.00000 2.54863 R8 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R9 2.72579 0.00000 0.00000 0.00000 0.00000 2.72579 R10 2.49241 -0.00000 0.00000 -0.00000 -0.00000 2.49241 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49187 -0.00000 0.00000 -0.00000 -0.00000 2.49187 R13 2.45953 0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19096 -0.00000 0.00000 -0.00000 -0.00000 2.19096 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92501 -0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05480 0.00000 0.00000 0.00000 0.00000 2.05480 R21 2.94839 0.00000 0.00000 0.00000 0.00000 2.94839 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05907 0.00000 0.00000 -0.00000 -0.00000 2.05907 R26 2.05670 -0.00000 0.00000 -0.00000 -0.00000 2.05670 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58397 -0.00000 0.00000 -0.00000 -0.00000 2.58397 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69667 0.00000 0.00000 0.00000 0.00000 2.69667 R33 2.64352 -0.00000 0.00000 -0.00000 -0.00000 2.64352 R34 2.64236 0.00000 0.00000 0.00000 0.00000 2.64236 R35 2.60987 0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64087 0.00000 0.00000 0.00000 0.00000 2.64087 R40 2.61221 -0.00000 0.00000 -0.00000 -0.00000 2.61221 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62874 0.00000 0.00000 0.00000 0.00000 2.62874 R44 2.62672 0.00000 0.00000 0.00000 0.00000 2.62672 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 -0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85433 -0.00000 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000209 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.374617D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902563 8.103156 6.706894 2 9 0 -1.698135 11.030771 3.033318 3 9 0 2.321054 9.169921 -0.074336 4 8 0 1.177346 8.315342 4.492187 5 7 0 1.079669 11.286619 4.980819 6 7 0 2.365391 11.070316 5.325869 7 7 0 2.158752 13.024924 4.211950 8 7 0 -0.480471 7.326286 6.511769 9 7 0 3.576952 4.014953 12.028672 10 6 0 2.968340 12.140029 4.844474 11 6 0 0.977425 12.448240 4.315449 12 6 0 0.046912 10.313779 5.240814 13 6 0 0.063492 9.133607 4.239442 14 6 0 -1.258089 8.319201 4.395838 15 6 0 -1.262400 7.089516 3.487063 16 6 0 -1.427846 7.895333 5.824282 17 6 0 -2.170512 7.374868 8.072262 18 6 0 -0.877184 7.027855 7.795471 19 6 0 2.820676 4.525125 11.313131 20 6 0 0.069113 6.385340 8.712504 21 6 0 -0.209289 6.270924 10.078631 22 6 0 0.686427 5.660005 10.934120 23 6 0 1.889785 5.153204 10.432599 24 6 0 2.181278 5.264700 9.070402 25 6 0 1.275639 5.875361 8.223219 26 6 0 0.192690 9.629689 2.811837 27 6 0 1.221295 9.171732 1.994936 28 6 0 1.317611 9.628087 0.693557 29 6 0 0.423886 10.533474 0.153340 30 6 0 -0.604498 11.000358 0.960161 31 6 0 -0.698083 10.542386 2.259014 32 1 0 4.029006 12.289401 4.960853 33 1 0 0.037738 12.824086 3.946419 34 1 0 0.992102 7.854243 5.328243 35 1 0 -2.085124 8.974988 4.125262 36 1 0 -2.727346 7.232226 8.981985 37 1 0 -1.127425 6.672862 10.482559 38 1 0 0.464613 5.578225 11.988082 39 1 0 3.110530 4.872040 8.683997 40 1 0 1.494783 5.956458 7.169158 41 1 0 1.937712 8.464928 2.381626 42 1 0 0.534350 10.864935 -0.868189 43 1 0 -1.329097 11.713536 0.596346 44 1 0 -0.907560 10.831499 5.209364 45 1 0 0.199096 9.920988 6.243255 46 1 0 -0.411932 6.452172 3.721637 47 1 0 -2.177891 6.517985 3.627580 48 1 0 -1.197577 7.387340 2.442090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849406 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647107 4.215477 4.784507 0.000000 5 N 5.382559 3.402119 5.619256 3.012771 0.000000 6 N 6.201823 4.665791 5.725005 3.113898 1.348677 7 N 7.487687 4.499045 5.767117 4.818906 2.185701 8 N 2.551103 5.225470 7.390826 2.793796 4.523503 9 N 9.328388 12.568399 13.214907 9.002781 10.430042 10 C 7.364268 5.127059 5.782319 4.237924 2.077012 11 C 6.297068 3.288115 5.641182 4.141503 1.342585 12 C 3.966819 2.903844 5.893297 2.414969 1.442428 13 C 3.993449 2.856099 4.868940 1.405029 2.493534 14 C 2.844636 3.066384 5.789338 2.437343 3.822680 15 C 3.752987 3.991146 5.463771 2.909516 5.033117 16 C 1.731180 4.206365 7.104401 2.955996 4.301148 17 C 1.711879 6.243375 9.474357 4.990950 5.951679 18 C 2.538391 6.274982 8.760766 4.097608 5.467047 19 C 8.171608 11.458551 12.308458 7.974431 9.425873 20 C 3.975452 7.546944 9.488608 4.771180 6.242534 21 C 4.688220 8.631874 10.857695 6.108253 7.266794 22 C 6.059643 9.846520 11.669517 6.985007 8.200928 23 C 6.749051 10.107835 11.256806 6.767213 8.246028 24 C 6.283983 9.205641 9.944673 5.592348 7.362183 25 C 4.971889 7.896624 8.988684 4.459122 6.311361 26 C 5.204071 2.363748 3.615427 2.349602 2.869953 27 C 6.352213 3.613493 2.343365 2.640379 3.661734 28 C 7.503033 4.066538 1.344051 4.021513 4.603038 29 C 7.740852 3.611724 2.347415 4.930863 4.929689 30 C 6.833727 2.344130 3.602712 4.781159 4.368529 31 C 5.531113 1.355791 4.055043 3.669335 3.335041 32 H 8.283716 6.172495 6.164527 4.913732 3.115215 33 H 6.209088 2.657629 5.893465 4.682450 2.125889 34 H 4.138967 4.753356 5.717078 0.972583 3.451025 35 H 2.844841 2.359735 6.090076 3.348653 4.011425 36 H 2.442388 7.132662 10.547888 6.047978 6.851335 37 H 4.410498 8.649178 11.383116 6.625274 7.511801 38 H 6.753080 10.704931 12.721972 8.011756 9.059017 39 H 7.106781 9.642791 9.787924 5.758889 7.680153 40 H 4.915145 7.283444 7.967262 3.582077 5.776830 41 H 6.501314 4.497515 2.583741 2.248333 3.931155 42 H 8.764798 4.498138 2.587583 5.970553 5.889489 43 H 7.269762 2.557575 4.499266 5.745221 5.020758 44 H 3.696821 2.323768 6.411105 3.345477 2.051449 45 H 3.624881 3.890348 6.706621 2.569302 2.057693 46 H 4.223832 4.805380 5.409693 2.567285 5.213663 47 H 3.538374 4.576959 6.401363 3.903287 5.931511 48 H 4.648433 3.724876 4.678755 3.271749 5.180286 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850057 6.687985 0.000000 9 N 9.806814 12.012161 7.606828 0.000000 10 C 1.318929 1.355934 6.151934 10.862779 0.000000 11 C 2.201380 1.318640 5.760529 11.720566 2.082932 12 C 2.440272 3.587302 3.289160 9.910167 3.467998 13 C 3.198422 4.419640 2.953942 9.960779 4.224071 14 C 4.643620 5.818286 2.463277 10.008213 5.715129 15 C 5.691121 6.889036 3.133100 10.287436 6.726768 16 C 4.971678 6.463436 1.301527 8.865653 6.189016 17 C 6.463237 8.097387 2.300812 7.744388 7.715774 18 C 5.740620 7.617307 1.376347 6.843749 7.044909 19 C 8.882236 11.095562 6.465072 1.159408 9.992602 20 C 6.220225 8.288888 2.455740 5.377791 7.515559 21 C 7.228547 9.254301 3.729589 4.819511 8.481752 22 C 7.971379 10.079551 4.867786 3.501338 9.180503 23 C 7.830524 10.036573 5.070829 2.586425 9.011445 24 C 6.910905 9.155662 4.228671 3.501590 8.108519 25 C 6.047294 8.245388 2.849240 4.820646 7.316230 26 C 3.621656 4.165734 4.410023 11.310549 4.258832 27 C 4.001086 4.543244 5.167539 11.524641 4.470215 28 C 4.963485 4.962369 6.510221 12.848997 5.124926 29 C 5.550919 5.068471 7.178686 13.908862 5.573329 30 C 5.280581 4.723193 6.658418 13.740172 5.399250 31 C 4.366827 4.258927 5.336345 12.503180 4.762323 32 H 2.094521 2.144691 6.882822 10.891506 1.077437 33 H 3.224369 2.146985 6.088954 12.467945 3.140519 34 H 3.497007 5.416930 1.961618 8.143546 4.744208 35 H 5.063491 5.866855 3.314897 10.914437 6.006018 36 H 7.350789 8.954470 3.340548 7.705668 8.581746 37 H 7.624226 9.511477 4.075866 5.620152 8.857382 38 H 8.840877 10.899159 5.825711 3.483120 10.017837 39 H 7.088786 9.347439 4.861810 3.484106 8.221060 40 H 5.505200 7.690849 2.492031 5.632028 6.768462 41 H 3.954684 4.918588 4.919572 10.749645 4.542486 42 H 6.462294 5.754307 8.247162 14.916726 6.339139 43 H 6.035840 5.192054 7.413525 14.629955 6.057760 44 H 3.283720 3.899772 3.763665 10.633865 4.107066 45 H 2.618279 4.195339 2.695624 8.930969 3.814373 46 H 5.622663 7.074595 2.924656 9.531950 6.711089 47 H 6.652016 7.841443 3.442837 10.486264 7.718284 48 H 5.880071 6.795565 4.132827 11.228164 6.761240 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439163 1.547846 0.000000 14 C 4.696056 2.528904 1.560222 0.000000 15 C 5.866768 3.896899 2.549975 1.529057 0.000000 16 C 5.365712 2.892098 2.503823 1.499645 2.477762 17 C 7.054236 4.644488 4.772258 3.903893 4.682963 18 C 6.703036 4.263510 4.238443 3.656524 4.326034 19 C 10.730372 8.836024 8.881286 8.881458 9.192113 20 C 7.544394 5.242686 5.249884 4.912728 5.438200 21 C 8.531224 6.309896 6.508878 6.131032 6.725169 22 C 9.485337 7.381079 7.567872 7.321312 7.829437 23 C 9.563967 7.548665 7.585127 7.508338 7.869310 24 C 8.698396 6.686888 6.541532 6.558261 6.809005 25 C 7.652603 5.486718 5.287339 5.200095 5.508810 26 C 3.289512 2.527679 1.516853 2.516186 3.004280 27 C 4.022407 3.635818 2.525820 3.555065 3.568027 28 C 4.602944 4.770995 3.793498 4.696200 4.572142 29 C 4.614747 5.106150 4.334252 5.072557 5.081154 30 C 3.982060 4.384030 3.832056 4.406774 4.702421 31 C 3.266271 3.081949 2.546910 3.134035 3.707948 32 H 3.123128 4.454047 5.119060 6.635896 7.563720 33 H 1.077244 2.824390 3.702183 4.709048 5.898022 34 H 4.704336 2.636351 1.919525 2.479703 3.009573 35 H 4.634529 2.753616 2.157487 1.089612 2.153875 36 H 7.918881 5.584697 5.822005 4.936900 5.688638 37 H 8.707389 6.489317 6.815428 6.306796 7.009192 38 H 10.311613 8.253822 8.534815 8.253655 8.805333 39 H 9.001842 7.131185 6.870187 7.025388 7.144777 40 H 7.110172 4.980069 4.552593 4.566417 4.737478 41 H 4.530850 3.894654 2.722372 3.780401 3.654377 42 H 5.438132 6.153153 5.413603 6.115847 6.037411 43 H 4.437518 5.042203 4.676269 5.095360 5.453647 44 H 2.639337 1.086296 2.183238 2.663895 4.134570 45 H 3.272496 1.087351 2.157227 2.846412 4.213052 46 H 6.183507 4.174979 2.772047 2.157853 1.088361 47 H 6.752563 4.686185 3.498521 2.163478 1.088354 48 H 5.818318 4.236232 2.805391 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715939 6.598199 5.684343 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714135 3.015063 2.496367 3.708436 1.398893 22 C 5.964671 4.392390 3.763910 2.446757 2.417182 23 C 6.305754 5.195478 4.257332 1.427017 2.791367 24 C 5.521169 4.938337 3.753446 2.446555 2.417678 25 C 4.140534 3.761285 2.479084 3.709155 1.398279 26 C 3.835225 6.192012 5.722829 10.258405 6.734904 27 C 4.828150 7.187974 6.530392 10.534597 7.363235 28 C 6.071599 8.466953 7.874993 11.877491 8.739432 29 C 6.522905 8.911623 8.507897 12.899062 9.517992 30 C 5.829130 8.135021 7.910537 12.682446 9.047152 31 C 4.500064 6.781966 6.560210 11.426554 7.714736 32 H 7.059078 8.501031 7.732375 10.104231 8.038257 33 H 5.474204 7.182821 7.017732 11.440539 8.010867 34 H 2.470606 4.214448 3.203804 7.088413 3.803000 35 H 2.117625 4.259869 4.326763 9.774130 5.691204 36 H 3.478433 1.076107 2.207416 6.598726 2.934283 37 H 4.825374 2.718524 2.721963 4.570572 2.155799 38 H 6.851483 5.050292 4.634634 2.667511 3.396655 39 H 6.157527 5.876034 4.619403 2.667716 3.397220 40 H 3.756287 4.032601 2.677010 4.580308 2.144386 41 H 4.848020 7.102751 6.268854 9.801706 6.920720 42 H 7.580100 9.971385 9.579907 13.921388 10.586449 43 H 6.474546 8.684546 8.601583 13.555197 9.809011 44 H 3.044649 4.662567 4.599627 9.535516 5.744058 45 H 2.631684 3.929763 3.455136 7.854404 4.314498 46 H 2.745162 4.782459 4.140531 8.473137 5.014441 47 H 2.699103 4.526533 4.395807 9.382156 5.560851 48 H 3.427872 5.713633 5.374995 10.150567 6.475075 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015558 9.053930 8.999725 7.885255 6.674639 27 C 8.706744 9.619113 9.369611 8.139330 7.047023 28 C 10.083728 11.000601 10.733168 9.484546 8.413117 29 C 10.820427 11.834055 11.694414 10.505352 9.356626 30 C 10.279602 11.387086 11.407793 10.316702 9.085842 31 C 8.923604 10.050472 10.126590 9.085136 7.826139 32 H 8.965314 9.528990 9.243462 8.345593 7.704802 33 H 8.978250 10.028600 10.214843 9.380527 8.252769 34 H 5.149410 6.027767 5.844304 4.703576 3.518132 35 H 6.802449 8.064190 8.377854 7.511514 6.139680 36 H 2.909870 4.235158 5.267306 5.289005 4.294263 37 H 1.080595 2.125994 3.378671 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399719 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286564 9.087269 8.705629 7.418929 6.424049 42 H 11.894991 12.899959 12.734555 11.526084 10.397070 43 H 10.990438 12.148134 12.253613 11.212487 9.951791 44 H 6.707919 7.877689 8.206726 7.445656 6.197821 45 H 5.310353 6.355917 6.568165 5.796795 4.631015 46 H 6.362805 7.338518 7.212644 6.061693 4.841988 47 H 6.749258 7.894680 8.044681 7.085012 5.784439 48 H 7.780736 8.868356 8.852762 7.736717 6.467174 26 27 28 29 30 26 C 0.000000 27 C 1.391072 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390003 2.373276 2.711019 2.385951 1.380404 32 H 5.139033 5.138071 5.713499 6.260380 6.255919 33 H 3.393444 4.306829 4.736412 4.447861 3.557554 34 H 3.181755 3.591552 4.973208 5.854978 5.614919 35 H 2.709641 3.938198 4.876653 4.949765 4.038842 36 H 7.234995 8.256652 9.528897 9.938485 9.113450 37 H 8.326193 9.154266 10.513616 11.135693 10.472666 38 H 10.034528 10.646541 12.028935 12.830326 12.335216 39 H 8.101313 8.173134 9.470042 10.584990 10.536383 40 H 5.845880 6.097980 7.446185 8.444975 8.270402 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898798 4.197546 5.176108 5.236884 4.263342 45 H 3.443766 4.433339 5.668864 6.124765 5.451778 46 H 3.360047 3.611777 4.716675 5.485286 5.324362 47 H 3.995972 4.611114 5.522659 5.913015 5.448152 48 H 2.664148 3.038905 3.795324 4.214935 3.949906 31 32 33 34 35 31 C 0.000000 32 H 5.718161 0.000000 33 H 2.931709 4.152732 0.000000 34 H 4.416221 5.387800 5.245911 0.000000 35 H 2.804194 7.004723 4.399328 3.488919 0.000000 36 H 7.763595 9.348412 8.016951 5.250812 5.199753 37 H 9.098584 9.414007 9.050761 5.696932 6.828777 38 H 10.984057 10.350204 10.832961 7.057759 8.936615 39 H 9.377567 8.350009 9.753037 4.964107 8.038101 40 H 7.067454 7.169733 7.724852 2.691328 5.585030 41 H 3.358316 5.064832 5.006070 3.154309 4.414027 42 H 3.376734 6.944023 5.221623 6.904316 5.947109 43 H 2.129375 6.934682 3.784779 6.532455 4.530394 44 H 2.971873 5.153341 2.541460 3.533681 2.451238 45 H 4.131010 4.682109 3.705329 2.395317 3.255530 46 H 4.353275 7.438470 6.391715 2.553096 3.054028 47 H 4.500957 8.579769 6.691605 3.837538 2.508616 48 H 3.199583 7.595495 5.774705 3.652749 2.478192 36 37 38 39 40 36 H 0.000000 37 H 2.263704 0.000000 38 H 4.686250 2.449370 0.000000 39 H 6.303973 4.943485 4.291451 0.000000 40 H 4.768679 4.285771 4.942301 2.466037 0.000000 41 H 8.176005 8.844867 10.138395 7.348757 5.423013 42 H 10.993688 12.213699 13.901003 11.567012 9.466495 43 H 9.610213 11.098931 13.062584 11.485925 9.182598 44 H 5.522595 6.719314 8.685088 7.983312 5.777375 45 H 4.826401 5.502879 7.206464 6.318667 4.272423 46 H 5.800077 6.802257 8.358602 6.287255 3.970730 47 H 5.429705 6.936728 8.818388 7.499592 5.132896 48 H 6.718221 8.072456 9.857065 7.990490 5.625069 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517424 0.000000 44 H 4.657503 6.246349 4.715466 0.000000 45 H 4.478289 7.181648 6.118512 1.767102 0.000000 46 H 3.371593 6.436958 6.187939 4.651611 4.331813 47 H 4.720294 6.816464 6.074750 4.766779 4.906349 48 H 3.315854 5.104036 4.705321 4.427657 4.776916 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389122 0.0704131 0.0657429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6405371644 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6006853230 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= 0.000005 0.000013 -0.000016 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2237 256. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3188 385. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000002 0.000005665 0.000002180 2 9 0.000002951 0.000004205 0.000001983 3 9 -0.000002715 -0.000002401 -0.000001259 4 8 -0.000001036 -0.000001327 -0.000000713 5 7 0.000004878 -0.000001339 0.000000296 6 7 0.000004148 -0.000003624 -0.000001142 7 7 0.000007640 -0.000002843 -0.000000283 8 7 -0.000001569 0.000001286 0.000000300 9 7 -0.000003655 -0.000007387 -0.000003344 10 6 0.000006272 -0.000004684 -0.000000959 11 6 0.000006240 -0.000001352 0.000000508 12 6 0.000003279 0.000000829 0.000000630 13 6 0.000000146 0.000000732 0.000000309 14 6 -0.000001140 0.000003202 0.000001008 15 6 -0.000004016 0.000003363 0.000000785 16 6 -0.000000650 0.000003101 0.000001229 17 6 -0.000000345 0.000003971 0.000001541 18 6 -0.000000934 0.000001782 0.000000299 19 6 -0.000003139 -0.000005945 -0.000002561 20 6 -0.000001600 -0.000000287 -0.000000272 21 6 -0.000000913 -0.000000041 -0.000000126 22 6 -0.000001418 -0.000001908 -0.000000861 23 6 -0.000002641 -0.000003970 -0.000001923 24 6 -0.000003389 -0.000004179 -0.000002017 25 6 -0.000002954 -0.000002305 -0.000001291 26 6 0.000000161 0.000000841 0.000000342 27 6 -0.000001327 -0.000000821 -0.000000415 28 6 -0.000001252 -0.000000776 -0.000000439 29 6 -0.000000089 0.000001047 0.000000370 30 6 0.000001315 0.000002762 0.000001266 31 6 0.000001410 0.000002631 0.000001283 32 1 0.000006574 -0.000006648 -0.000001770 33 1 0.000006771 0.000000957 0.000001148 34 1 -0.000001314 -0.000001212 -0.000000565 35 1 -0.000000106 0.000004745 0.000001799 36 1 0.000000082 0.000004815 0.000001873 37 1 0.000000147 0.000001500 0.000000608 38 1 -0.000000802 -0.000001738 -0.000000743 39 1 -0.000004408 -0.000005794 -0.000002771 40 1 -0.000003495 -0.000002489 -0.000001380 41 1 -0.000002274 -0.000002259 -0.000001154 42 1 -0.000000167 0.000001071 0.000000357 43 1 0.000002430 0.000004148 0.000001887 44 1 0.000004055 0.000002331 0.000001393 45 1 0.000003067 0.000000068 0.000000379 46 1 -0.000005020 0.000001762 0.000000061 47 1 -0.000004977 0.000005015 0.000001323 48 1 -0.000004221 0.000003500 0.000000832 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007640 RMS 0.000002782 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 0.000000065 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= -3.27D-11 DEPred=-1.37D-11 R= 2.38D+00 Trust test= 2.38D+00 RLast= 9.27D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-8.04091532D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18302829D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005809 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 0.00000 0.00000 0.00000 0.00000 3.27146 R2 3.23498 0.00000 0.00000 -0.00000 -0.00000 3.23498 R3 2.56207 -0.00000 0.00000 -0.00000 -0.00000 2.56207 R4 2.53989 0.00000 0.00000 0.00000 0.00000 2.53989 R5 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R6 1.83791 0.00000 0.00000 0.00000 0.00000 1.83791 R7 2.54863 -0.00000 0.00000 -0.00000 -0.00000 2.54863 R8 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R9 2.72579 -0.00000 0.00000 -0.00000 -0.00000 2.72579 R10 2.49241 0.00000 0.00000 0.00000 0.00000 2.49241 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49187 0.00000 0.00000 0.00000 0.00000 2.49187 R13 2.45953 -0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60092 -0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19096 -0.00000 0.00000 0.00000 0.00000 2.19096 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05480 -0.00000 0.00000 -0.00000 -0.00000 2.05480 R21 2.94839 -0.00000 0.00000 -0.00000 -0.00000 2.94839 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05907 0.00000 0.00000 0.00000 0.00000 2.05907 R26 2.05670 0.00000 0.00000 0.00000 0.00000 2.05670 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58397 0.00000 0.00000 0.00000 0.00000 2.58397 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69667 0.00000 0.00000 0.00000 0.00000 2.69667 R33 2.64352 0.00000 0.00000 0.00000 0.00000 2.64353 R34 2.64236 -0.00000 0.00000 -0.00000 -0.00000 2.64236 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R38 2.04119 0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64087 0.00000 0.00000 -0.00000 -0.00000 2.64087 R40 2.61221 0.00000 0.00000 0.00000 0.00000 2.61221 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62874 -0.00000 0.00000 -0.00000 -0.00000 2.62874 R44 2.62672 -0.00000 0.00000 -0.00000 -0.00000 2.62672 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 -0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85433 0.00000 0.00000 -0.00000 -0.00000 1.85432 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12737 -0.00000 0.00000 -0.00000 -0.00000 2.12737 A5 2.23743 0.00000 0.00000 0.00000 0.00000 2.23743 A6 1.78478 0.00000 0.00000 0.00000 0.00000 1.78478 A7 1.78531 -0.00000 0.00000 -0.00000 -0.00000 1.78531 A8 1.95806 -0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01154 -0.00000 0.00000 -0.00000 -0.00000 2.01154 A10 2.12122 0.00000 0.00000 0.00000 0.00000 2.12122 A11 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13894 0.00000 0.00000 0.00000 0.00000 2.13895 A14 2.21680 -0.00000 0.00000 -0.00000 -0.00000 2.21680 A15 1.97138 -0.00000 0.00000 -0.00000 -0.00000 1.97138 A16 1.87805 0.00000 0.00000 -0.00000 -0.00000 1.87805 A17 1.88557 0.00000 0.00000 0.00000 0.00000 1.88557 A18 1.93271 0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.89600 0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89846 -0.00000 0.00000 -0.00000 -0.00000 1.89845 A21 1.91363 -0.00000 0.00000 0.00000 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-0.00000 0.00000 0.00000 0.00000 -0.00917 D103 -0.00150 -0.00000 0.00000 0.00000 0.00000 -0.00150 D104 3.13875 0.00000 0.00000 0.00000 0.00000 3.13876 D105 0.02865 0.00000 0.00000 -0.00000 -0.00000 0.02865 D106 -3.13394 0.00000 0.00000 0.00000 0.00000 -3.13394 D107 -3.11940 -0.00000 0.00000 -0.00000 -0.00000 -3.11940 D108 0.00120 -0.00000 0.00000 0.00000 0.00000 0.00120 D109 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D110 -0.00129 0.00000 0.00000 -0.00000 -0.00000 -0.00129 D111 0.00109 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D112 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D113 -3.13827 -0.00000 0.00000 -0.00000 -0.00000 -3.13827 D114 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D115 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D117 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D118 3.13423 0.00000 0.00000 -0.00000 -0.00000 3.13423 D119 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D120 -0.00298 -0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12265 0.00000 0.00000 0.00000 0.00000 3.12265 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 0.00000 0.00000 0.00000 0.00000 -0.01617 D124 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000354 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-3.910700D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902587 8.103105 6.706879 2 9 0 -1.698122 11.030794 3.033337 3 9 0 2.321018 9.169901 -0.074355 4 8 0 1.177335 8.315322 4.492173 5 7 0 1.079702 11.286598 4.980815 6 7 0 2.365425 11.070271 5.325845 7 7 0 2.158805 13.024892 4.211946 8 7 0 -0.480473 7.326302 6.511775 9 7 0 3.576973 4.015024 12.028699 10 6 0 2.968386 12.139978 4.844452 11 6 0 0.977469 12.448225 4.315455 12 6 0 0.046933 10.313773 5.240816 13 6 0 0.063490 9.133603 4.239440 14 6 0 -1.258100 8.319213 4.395842 15 6 0 -1.262435 7.089535 3.487057 16 6 0 -1.427853 7.895334 5.824284 17 6 0 -2.170535 7.374816 8.072246 18 6 0 -0.877194 7.027842 7.795467 19 6 0 2.820691 4.525180 11.313153 20 6 0 0.069108 6.385341 8.712506 21 6 0 -0.209336 6.270847 10.078618 22 6 0 0.686386 5.659945 10.934113 23 6 0 1.889793 5.153240 10.432614 24 6 0 2.181329 5.264813 9.070433 25 6 0 1.275682 5.875455 8.223243 26 6 0 0.192683 9.629688 2.811837 27 6 0 1.221275 9.171721 1.994925 28 6 0 1.317587 9.628079 0.693547 29 6 0 0.423870 10.533479 0.153341 30 6 0 -0.604501 11.000375 0.960172 31 6 0 -0.698082 10.542400 2.259024 32 1 0 4.029056 12.289332 4.960819 33 1 0 0.037784 12.824091 3.946441 34 1 0 0.992097 7.854233 5.328235 35 1 0 -2.085129 8.975012 4.125278 36 1 0 -2.727378 7.232150 8.981959 37 1 0 -1.127513 6.672707 10.482531 38 1 0 0.464537 5.578104 11.988063 39 1 0 3.110618 4.872227 8.684044 40 1 0 1.494861 5.956611 7.169194 41 1 0 1.937686 8.464905 2.381608 42 1 0 0.534330 10.864943 -0.868188 43 1 0 -1.329094 11.713563 0.596365 44 1 0 -0.907531 10.831507 5.209373 45 1 0 0.199117 9.920978 6.243255 46 1 0 -0.411968 6.452182 3.721614 47 1 0 -2.177929 6.518011 3.627583 48 1 0 -1.197624 7.387367 2.442085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849434 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647120 4.215476 4.784505 0.000000 5 N 5.382616 3.402119 5.619254 3.012770 0.000000 6 N 6.201878 4.665787 5.724992 3.113890 1.348676 7 N 7.487748 4.499048 5.767117 4.818906 2.185701 8 N 2.551103 5.225462 7.390826 2.793793 4.523486 9 N 9.328390 12.568380 13.214919 9.002780 10.429996 10 C 7.364326 5.127058 5.782309 4.237919 2.077012 11 C 6.297128 3.288119 5.641185 4.141505 1.342585 12 C 3.966872 2.903842 5.893297 2.414970 1.442428 13 C 3.993469 2.856098 4.868940 1.405030 2.493534 14 C 2.844633 3.066383 5.789336 2.437342 3.822680 15 C 3.752956 3.991141 5.463764 2.909517 5.033116 16 C 1.731180 4.206368 7.104400 2.955997 4.301156 17 C 1.711879 6.243392 9.474359 4.990963 5.951725 18 C 2.538392 6.274984 8.760769 4.097615 5.467057 19 C 8.171610 11.458535 12.308470 7.974432 9.425832 20 C 3.975452 7.546939 9.488614 4.771185 6.242527 21 C 4.688218 8.631892 10.857719 6.108282 7.266841 22 C 6.059642 9.846530 11.669541 6.985031 8.200956 23 C 6.749053 10.107822 11.256816 6.767215 8.245995 24 C 6.283986 9.205607 9.944666 5.592323 7.362096 25 C 4.971893 7.896591 8.988673 4.459093 6.311277 26 C 5.204086 2.363748 3.615427 2.349601 2.869951 27 C 6.352219 3.613493 2.343365 2.640377 3.661732 28 C 7.503038 4.066538 1.344051 4.021512 4.603035 29 C 7.740860 3.611725 2.347415 4.930861 4.929687 30 C 6.833741 2.344130 3.602713 4.781158 4.368528 31 C 5.531131 1.355791 4.055043 3.669334 3.335040 32 H 8.283773 6.172493 6.164512 4.913725 3.115215 33 H 6.209148 2.657638 5.893475 4.682456 2.125890 34 H 4.138980 4.753354 5.717079 0.972583 3.451015 35 H 2.844842 2.359734 6.090076 3.348652 4.011424 36 H 2.442386 7.132683 10.547891 6.047994 6.851391 37 H 4.410495 8.649219 11.383153 6.625323 7.511901 38 H 6.753077 10.704953 12.722006 8.011792 9.059076 39 H 7.106785 9.642739 9.787902 5.758843 7.680018 40 H 4.915152 7.283391 7.967231 3.582009 5.776688 41 H 6.501317 4.497515 2.583740 2.248331 3.931153 42 H 8.764804 4.498139 2.587584 5.970552 5.889487 43 H 7.269779 2.557576 4.499266 5.745220 5.020757 44 H 3.696884 2.323764 6.411103 3.345479 2.051449 45 H 3.624939 3.890345 6.706622 2.569306 2.057694 46 H 4.223806 4.805372 5.409676 2.567282 5.213660 47 H 3.538321 4.576958 6.401358 3.903286 5.931510 48 H 4.648403 3.724867 4.678754 3.271756 5.180286 6 7 8 9 10 6 N 0.000000 7 N 2.259204 0.000000 8 N 4.850038 6.687969 0.000000 9 N 9.806763 12.012100 7.606831 0.000000 10 C 1.318929 1.355934 6.151916 10.862719 0.000000 11 C 2.201379 1.318641 5.760513 11.720513 2.082932 12 C 2.440271 3.587302 3.289146 9.910135 3.467998 13 C 3.198416 4.419641 2.953936 9.960771 4.224068 14 C 4.643615 5.818287 2.463280 10.008220 5.715127 15 C 5.691114 6.889036 3.133120 10.287474 6.726763 16 C 4.971683 6.463444 1.301527 8.865656 6.189021 17 C 6.463285 8.097435 2.300812 7.744390 7.715824 18 C 5.740631 7.617317 1.376348 6.843750 7.044921 19 C 8.882192 11.095510 6.465075 1.159408 9.992550 20 C 6.220219 8.288879 2.455741 5.377793 7.515551 21 C 7.228604 9.254353 3.729594 4.819511 8.481811 22 C 7.971416 10.079583 4.867791 3.501339 9.180541 23 C 7.830490 10.036532 5.070832 2.586426 9.011405 24 C 6.910801 9.155557 4.228671 3.501590 8.108407 25 C 6.047195 8.245293 2.849239 4.820647 7.316128 26 C 3.621647 4.165735 4.410019 11.310544 4.258827 27 C 4.001075 4.543244 5.167537 11.524645 4.470207 28 C 4.963473 4.962369 6.510220 12.849002 5.124917 29 C 5.550908 5.068472 7.178684 13.908862 5.573323 30 C 5.280573 4.723194 6.658415 13.740165 5.399245 31 C 4.366820 4.258929 5.336340 12.503170 4.762319 32 H 2.094521 2.144691 6.882803 10.891440 1.077437 33 H 3.224369 2.146985 6.088941 12.467895 3.140519 34 H 3.496990 5.416920 1.961616 8.143545 4.744194 35 H 5.063487 5.866857 3.314895 10.914437 6.006016 36 H 7.350850 8.954533 3.340548 7.705671 8.581810 37 H 7.624342 9.511591 4.075874 5.620151 8.857503 38 H 8.840951 10.899229 5.825716 3.483120 10.017915 39 H 7.088622 9.347275 4.861808 3.484107 8.220882 40 H 5.505029 7.690692 2.492027 5.632028 6.768289 41 H 3.954672 4.918588 4.919572 10.749654 4.542478 42 H 6.462284 5.754308 8.247160 14.916727 6.339132 43 H 6.035833 5.192056 7.413521 14.629944 6.057756 44 H 3.283720 3.899771 3.763654 10.633833 4.107066 45 H 2.618283 4.195340 2.695605 8.930932 3.814375 46 H 5.622653 7.074590 2.924684 9.532001 6.711080 47 H 6.652010 7.841443 3.442855 10.486305 7.718279 48 H 5.880066 6.795565 4.132845 11.228207 6.761236 11 12 13 14 15 11 C 0.000000 12 C 2.505608 0.000000 13 C 3.439165 1.547847 0.000000 14 C 4.696059 2.528905 1.560221 0.000000 15 C 5.866769 3.896900 2.549975 1.529058 0.000000 16 C 5.365720 2.892106 2.503825 1.499645 2.477762 17 C 7.054282 4.644527 4.772274 3.903892 4.682946 18 C 6.703045 4.263520 4.238448 3.656526 4.326039 19 C 10.730326 8.835996 8.881280 8.881465 9.192149 20 C 7.544385 5.242681 5.249885 4.912731 5.438217 21 C 8.531269 6.309933 6.508902 6.131040 6.725172 22 C 9.485363 7.381101 7.567889 7.321320 7.829449 23 C 9.563931 7.548643 7.585122 7.508344 7.869341 24 C 8.698305 6.686824 6.541503 6.558264 6.809053 25 C 7.652519 5.486653 5.287308 5.200097 5.508855 26 C 3.289515 2.527678 1.516853 2.516185 3.004276 27 C 4.022410 3.635817 2.525820 3.555062 3.568021 28 C 4.602947 4.770995 3.793498 4.696198 4.572136 29 C 4.614750 5.106149 4.334252 5.072555 5.081146 30 C 3.982063 4.384028 3.832056 4.406772 4.702414 31 C 3.266275 3.081947 2.546909 3.134033 3.707942 32 H 3.123128 4.454046 5.119055 6.635891 7.563712 33 H 1.077244 2.824391 3.702190 4.709055 5.898028 34 H 4.704328 2.636345 1.919524 2.479707 3.009587 35 H 4.634531 2.753615 2.157486 1.089612 2.153874 36 H 7.918939 5.584744 5.822023 4.936898 5.688615 37 H 8.707490 6.489396 6.815473 6.306807 7.009180 38 H 10.311672 8.253865 8.534844 8.253664 8.805336 39 H 9.001702 7.131088 6.870140 7.025389 7.144838 40 H 7.110034 4.979960 4.552533 4.566417 4.737544 41 H 4.530853 3.894654 2.722372 3.780399 3.654373 42 H 5.438135 6.153152 5.413603 6.115844 6.037403 43 H 4.437521 5.042201 4.676268 5.095359 5.453640 44 H 2.639336 1.086296 2.183238 2.663897 4.134572 45 H 3.272495 1.087351 2.157227 2.846413 4.213055 46 H 6.183504 4.174980 2.772043 2.157853 1.088361 47 H 6.752566 4.686187 3.498521 2.163478 1.088354 48 H 5.818318 4.236233 2.805393 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367381 0.000000 19 C 7.715941 6.598200 5.684345 0.000000 20 C 3.586475 2.530809 1.466033 4.218385 0.000000 21 C 4.714138 3.015059 2.496367 3.708436 1.398893 22 C 5.964674 4.392388 3.763911 2.446757 2.417183 23 C 6.305757 5.195479 4.257334 1.427017 2.791369 24 C 5.521170 4.938341 3.753447 2.446555 2.417679 25 C 4.140534 3.761290 2.479085 3.709156 1.398278 26 C 3.835226 6.192023 5.722833 10.258402 6.734906 27 C 4.828150 7.187981 6.530396 10.534602 7.363239 28 C 6.071598 8.466958 7.874996 11.877496 8.739436 29 C 6.522904 8.911630 8.507900 12.899063 9.517994 30 C 5.829131 8.135031 7.910540 12.682441 9.047152 31 C 4.500066 6.781980 6.560213 11.426545 7.714735 32 H 7.059082 8.501081 7.732386 10.104175 8.038250 33 H 5.474215 7.182864 7.017741 11.440495 8.010859 34 H 2.470609 4.214460 3.203811 7.088412 3.803004 35 H 2.117625 4.259868 4.326762 9.774130 5.691203 36 H 3.478433 1.076107 2.207417 6.598729 2.934285 37 H 4.825380 2.718516 2.721964 4.570571 2.155799 38 H 6.851487 5.050288 4.634635 2.667511 3.396656 39 H 6.157526 5.876039 4.619404 2.667717 3.397221 40 H 3.756287 4.032609 2.677013 4.580307 2.144386 41 H 4.848019 7.102756 6.268858 9.801716 6.920726 42 H 7.580100 9.971391 9.579910 13.921390 10.586452 43 H 6.474547 8.684558 8.601586 13.555188 9.809010 44 H 3.044661 4.662610 4.599638 9.535488 5.744054 45 H 2.631692 3.929809 3.455147 7.854371 4.314491 46 H 2.745165 4.782448 4.140544 8.473186 5.014469 47 H 2.699098 4.526499 4.395805 9.382194 5.560865 48 H 3.427871 5.713617 5.375001 10.150606 6.475094 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421629 1.397490 0.000000 25 C 2.409155 2.782541 2.404172 1.382320 0.000000 26 C 8.015581 9.053948 8.999723 7.885231 6.674614 27 C 8.706767 9.619135 9.369615 8.139314 7.047004 28 C 10.083752 11.000622 10.733174 9.484532 8.413101 29 C 10.820449 11.834074 11.694416 10.505334 9.356607 30 C 10.279623 11.387102 11.407789 10.316678 9.085818 31 C 8.923625 10.050487 10.126584 9.085109 7.826112 32 H 8.965378 9.529033 9.243419 8.345471 7.704693 33 H 8.978289 10.028621 10.214810 9.380446 8.252695 34 H 5.149436 6.027788 5.844305 4.703553 3.518104 35 H 6.802453 8.064193 8.377854 7.511511 6.139676 36 H 2.909863 4.235153 5.267309 5.289012 4.294271 37 H 1.080595 2.125993 3.378670 3.863240 3.393426 38 H 2.140088 1.080150 2.152042 3.399719 3.862673 39 H 3.863039 3.400031 2.151018 1.080277 2.141447 40 H 3.386411 3.862157 3.383975 2.136476 1.079650 41 H 8.286589 9.087294 8.705637 7.418917 6.424033 42 H 11.895012 12.899978 12.734558 11.526068 10.397053 43 H 10.990457 12.148148 12.253607 11.212461 9.951766 44 H 6.707954 7.877708 8.206704 7.445597 6.197764 45 H 5.310395 6.355941 6.568138 5.796720 4.630939 46 H 6.362817 7.338540 7.212689 6.061757 4.842050 47 H 6.749244 7.894679 8.044713 7.085072 5.784497 48 H 7.780743 8.868372 8.852797 7.736766 6.467218 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390002 2.373276 2.711019 2.385951 1.380404 32 H 5.139026 5.138059 5.713487 6.260370 6.255912 33 H 3.393454 4.306840 4.736423 4.447873 3.557566 34 H 3.181755 3.591553 4.973209 5.854979 5.614918 35 H 2.709641 3.938198 4.876653 4.949766 4.038842 36 H 7.235009 8.256661 9.528903 9.938493 9.113462 37 H 8.326236 9.154306 10.513655 11.135732 10.472706 38 H 10.034558 10.646574 12.028968 12.830356 12.335244 39 H 8.101271 8.173100 9.470012 10.584956 10.536342 40 H 5.845830 6.097937 7.446147 8.444936 8.270359 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140641 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898796 4.197544 5.176106 5.236880 4.263338 45 H 3.443766 4.433340 5.668864 6.124764 5.451777 46 H 3.360036 3.611763 4.716659 5.485270 5.324349 47 H 3.995970 4.611110 5.522655 5.913011 5.448150 48 H 2.664146 3.038905 3.795321 4.214928 3.949897 31 32 33 34 35 31 C 0.000000 32 H 5.718155 0.000000 33 H 2.931721 4.152732 0.000000 34 H 4.416220 5.387784 5.245909 0.000000 35 H 2.804194 7.004720 4.399335 3.488921 0.000000 36 H 7.763611 9.348479 8.017005 5.250827 5.199751 37 H 9.098626 9.414137 9.050851 5.696974 6.828785 38 H 10.984084 10.350291 10.833011 7.057789 8.936619 39 H 9.377523 8.349813 9.752914 4.964065 8.038095 40 H 7.067406 7.169548 7.724733 2.691258 5.585024 41 H 3.358316 5.064819 5.006079 3.154310 4.414027 42 H 3.376734 6.944013 5.221635 6.904316 5.947109 43 H 2.129375 6.934677 3.784790 6.532454 4.530395 44 H 2.971870 5.153341 2.541458 3.533677 2.451239 45 H 4.131008 4.682112 3.705327 2.395311 3.255528 46 H 4.353264 7.438457 6.391717 2.553111 3.054027 47 H 4.500956 8.579762 6.691614 3.837547 2.508618 48 H 3.199575 7.595489 5.774711 3.652766 2.478189 36 37 38 39 40 36 H 0.000000 37 H 2.263683 0.000000 38 H 4.686241 2.449369 0.000000 39 H 6.303983 4.943485 4.291451 0.000000 40 H 4.768692 4.285772 4.942300 2.466035 0.000000 41 H 8.176011 8.844907 10.138430 7.348728 5.422971 42 H 10.993695 12.213737 13.901033 11.566981 9.466460 43 H 9.610227 11.098971 13.062609 11.485882 9.182555 44 H 5.522646 6.719390 8.685128 7.983225 5.777283 45 H 4.826455 5.502969 7.206512 6.318558 4.272297 46 H 5.800061 6.802252 8.358616 6.287335 3.970818 47 H 5.429663 6.936686 8.818372 7.499676 5.132988 48 H 6.718199 8.072448 9.857074 7.990552 5.625131 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657502 6.246345 4.715462 0.000000 45 H 4.478291 7.181648 6.118510 1.767101 0.000000 46 H 3.371580 6.436942 6.187927 4.651613 4.331818 47 H 4.720290 6.816459 6.074748 4.766783 4.906350 48 H 3.315858 5.104029 4.705310 4.427656 4.776920 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389118 0.0704134 0.0657427 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6402909177 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6004390849 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= -0.000007 -0.000023 0.000027 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1665. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2599 39. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1665. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3007 1519. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000185 0.000005671 0.000002168 2 9 0.000002813 0.000004376 0.000002000 3 9 -0.000002719 -0.000002379 -0.000001269 4 8 -0.000001152 -0.000001316 -0.000000490 5 7 0.000004743 -0.000001140 -0.000000202 6 7 0.000004930 -0.000003717 -0.000000487 7 7 0.000006985 -0.000003227 -0.000000331 8 7 -0.000001441 0.000001227 0.000000435 9 7 -0.000003650 -0.000007449 -0.000003299 10 6 0.000006194 -0.000004870 -0.000001079 11 6 0.000006392 -0.000000470 0.000000421 12 6 0.000002967 0.000000305 0.000000567 13 6 0.000000452 0.000000879 0.000000320 14 6 -0.000001127 0.000003113 0.000001156 15 6 -0.000004020 0.000003390 0.000000838 16 6 -0.000001099 0.000003145 0.000000936 17 6 -0.000000112 0.000004017 0.000001546 18 6 -0.000001174 0.000001570 0.000000625 19 6 -0.000003077 -0.000005923 -0.000002592 20 6 -0.000001689 -0.000000191 -0.000000288 21 6 -0.000000809 -0.000000044 -0.000000204 22 6 -0.000001466 -0.000001788 -0.000000902 23 6 -0.000002799 -0.000003920 -0.000001852 24 6 -0.000003480 -0.000004201 -0.000002222 25 6 -0.000002892 -0.000002385 -0.000001204 26 6 0.000000156 0.000000885 0.000000313 27 6 -0.000001213 -0.000000852 -0.000000519 28 6 -0.000001437 -0.000000686 -0.000000423 29 6 -0.000000033 0.000001042 0.000000394 30 6 0.000001416 0.000002706 0.000001190 31 6 0.000001528 0.000002536 0.000001086 32 1 0.000006550 -0.000006645 -0.000001745 33 1 0.000006909 0.000000797 0.000001222 34 1 -0.000001318 -0.000001113 -0.000000716 35 1 -0.000000129 0.000004716 0.000001830 36 1 0.000000154 0.000004812 0.000001875 37 1 0.000000164 0.000001605 0.000000633 38 1 -0.000000771 -0.000001693 -0.000000749 39 1 -0.000004403 -0.000005862 -0.000002783 40 1 -0.000003500 -0.000002552 -0.000001396 41 1 -0.000002290 -0.000002212 -0.000001139 42 1 -0.000000175 0.000001053 0.000000419 43 1 0.000002393 0.000004155 0.000001896 44 1 0.000004065 0.000002312 0.000001411 45 1 0.000003174 0.000000075 0.000000428 46 1 -0.000005040 0.000001760 0.000000053 47 1 -0.000004961 0.000005021 0.000001313 48 1 -0.000004195 0.000003465 0.000000816 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007449 RMS 0.000002784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000367 RMS 0.000000083 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= 8.96D-11 DEPred=-3.91D-11 R=-2.29D+00 Trust test=-2.29D+00 RLast= 1.55D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-1.42119700D-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: 0.42641 0.57359 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003318 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 -0.00000 -0.00000 0.00000 -0.00000 3.27146 R2 3.23498 0.00000 0.00000 0.00000 0.00000 3.23498 R3 2.56207 0.00000 0.00000 -0.00000 0.00000 2.56207 R4 2.53989 0.00000 -0.00000 0.00000 0.00000 2.53989 R5 2.65512 -0.00000 -0.00000 -0.00000 -0.00000 2.65512 R6 1.83791 -0.00000 -0.00000 -0.00000 -0.00000 1.83791 R7 2.54863 0.00000 0.00000 -0.00000 0.00000 2.54863 R8 2.53712 0.00000 0.00000 -0.00000 0.00000 2.53712 R9 2.72579 0.00000 0.00000 -0.00000 0.00000 2.72579 R10 2.49241 -0.00000 -0.00000 -0.00000 -0.00000 2.49241 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49187 -0.00000 -0.00000 0.00000 -0.00000 2.49187 R13 2.45953 0.00000 0.00000 -0.00000 0.00000 2.45953 R14 2.60092 -0.00000 -0.00000 -0.00000 -0.00000 2.60092 R15 2.19096 0.00000 -0.00000 -0.00000 -0.00000 2.19096 R16 2.03606 0.00000 -0.00000 0.00000 0.00000 2.03606 R17 2.03570 -0.00000 -0.00000 -0.00000 -0.00000 2.03570 R18 2.92501 -0.00000 -0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 0.00000 2.05280 R20 2.05480 0.00000 0.00000 -0.00000 0.00000 2.05480 R21 2.94839 0.00000 0.00000 0.00000 0.00000 2.94839 R22 2.86644 0.00000 0.00000 -0.00000 0.00000 2.86644 R23 2.88950 0.00000 -0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 0.00000 -0.00000 0.00000 -0.00000 2.83392 R25 2.05907 -0.00000 -0.00000 0.00000 -0.00000 2.05907 R26 2.05670 -0.00000 -0.00000 -0.00000 -0.00000 2.05670 R27 2.05669 -0.00000 -0.00000 0.00000 -0.00000 2.05669 R28 2.05700 0.00000 0.00000 -0.00000 0.00000 2.05700 R29 2.58397 -0.00000 -0.00000 0.00000 -0.00000 2.58397 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 -0.00000 -0.00000 -0.00000 -0.00000 2.77040 R32 2.69667 0.00000 -0.00000 0.00000 0.00000 2.69667 R33 2.64353 -0.00000 -0.00000 -0.00000 -0.00000 2.64352 R34 2.64236 0.00000 0.00000 -0.00000 0.00000 2.64236 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 -0.00000 0.00000 2.04203 R37 2.64321 0.00000 -0.00000 0.00000 -0.00000 2.64321 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64087 0.00000 0.00000 0.00000 0.00000 2.64087 R40 2.61221 -0.00000 -0.00000 -0.00000 -0.00000 2.61221 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 0.00000 2.04024 R43 2.62874 0.00000 0.00000 -0.00000 0.00000 2.62874 R44 2.62672 0.00000 0.00000 -0.00000 0.00000 2.62672 R45 2.61242 0.00000 -0.00000 0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 -0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 -0.00000 -0.00000 0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 -0.00000 0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 -0.00000 0.00000 -0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 0.00000 0.00000 -0.00000 0.00000 1.56208 A2 1.85432 -0.00000 0.00000 0.00000 0.00000 1.85433 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12737 0.00000 0.00000 -0.00000 0.00000 2.12737 A5 2.23743 -0.00000 -0.00000 -0.00000 -0.00000 2.23743 A6 1.78478 -0.00000 -0.00000 0.00000 -0.00000 1.78478 A7 1.78531 0.00000 0.00000 -0.00000 0.00000 1.78531 A8 1.95806 0.00000 -0.00000 0.00000 -0.00000 1.95806 A9 2.01154 0.00000 0.00000 -0.00000 0.00000 2.01154 A10 2.12122 -0.00000 -0.00000 0.00000 0.00000 2.12122 A11 2.15040 -0.00000 -0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 -0.00000 -0.00000 -0.00000 -0.00000 1.92736 A13 2.13895 -0.00000 -0.00000 0.00000 -0.00000 2.13895 A14 2.21680 0.00000 0.00000 -0.00000 0.00000 2.21680 A15 1.97138 0.00000 0.00000 0.00000 0.00000 1.97138 A16 1.87805 -0.00000 0.00000 0.00000 0.00000 1.87805 A17 1.88557 -0.00000 -0.00000 0.00000 -0.00000 1.88557 A18 1.93271 -0.00000 0.00000 -0.00000 0.00000 1.93271 A19 1.89600 -0.00000 -0.00000 -0.00000 -0.00000 1.89600 A20 1.89845 0.00000 0.00000 -0.00000 0.00000 1.89845 A21 1.91363 0.00000 -0.00000 -0.00000 -0.00000 1.91363 A22 1.92781 0.00000 0.00000 -0.00000 0.00000 1.92781 A23 1.86737 -0.00000 0.00000 0.00000 0.00000 1.86737 A24 1.90082 -0.00000 -0.00000 0.00000 -0.00000 1.90082 A25 1.93953 0.00000 0.00000 0.00000 0.00000 1.93953 A26 1.91474 0.00000 0.00000 -0.00000 0.00000 1.91474 A27 1.94185 0.00000 -0.00000 0.00000 -0.00000 1.94185 A28 1.91655 -0.00000 -0.00000 0.00000 -0.00000 1.91655 A29 1.87956 -0.00000 -0.00000 0.00000 -0.00000 1.87956 A30 1.91611 0.00000 0.00000 -0.00000 0.00000 1.91611 A31 1.91165 -0.00000 0.00000 0.00000 0.00000 1.91165 A32 1.89729 0.00000 0.00000 -0.00000 0.00000 1.89729 A33 1.91840 0.00000 0.00000 0.00000 0.00000 1.91840 A34 1.92619 0.00000 -0.00000 0.00000 -0.00000 1.92619 A35 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A36 1.89860 -0.00000 -0.00000 -0.00000 -0.00000 1.89860 A37 1.89715 -0.00000 -0.00000 -0.00000 -0.00000 1.89715 A38 1.89412 -0.00000 0.00000 -0.00000 0.00000 1.89412 A39 1.98586 -0.00000 0.00000 -0.00000 0.00000 1.98586 A40 2.15091 0.00000 0.00000 -0.00000 0.00000 2.15092 A41 2.14638 0.00000 -0.00000 0.00000 -0.00000 2.14637 A42 1.92942 0.00000 -0.00000 -0.00000 -0.00000 1.92942 A43 2.10526 0.00000 0.00000 0.00000 0.00000 2.10526 A44 2.24839 -0.00000 -0.00000 -0.00000 -0.00000 2.24839 A45 1.98930 0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08563 0.00000 -0.00000 0.00000 -0.00000 2.08563 A47 2.20822 -0.00000 0.00000 -0.00000 -0.00000 2.20822 A48 2.11560 -0.00000 -0.00000 -0.00000 -0.00000 2.11560 A49 2.09200 0.00000 -0.00000 0.00000 -0.00000 2.09200 A50 2.07558 0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 0.00000 -0.00000 0.00000 -0.00000 2.10834 A52 2.09870 -0.00000 -0.00000 0.00000 -0.00000 2.09869 A53 2.07607 -0.00000 0.00000 -0.00000 0.00000 2.07607 A54 2.08995 -0.00000 -0.00000 -0.00000 -0.00000 2.08995 A55 2.09985 0.00000 0.00000 0.00000 0.00000 2.09985 A56 2.09336 -0.00000 0.00000 -0.00000 0.00000 2.09336 A57 2.09376 0.00000 -0.00000 -0.00000 -0.00000 2.09376 A58 2.09498 -0.00000 -0.00000 0.00000 -0.00000 2.09498 A59 2.09444 0.00000 0.00000 -0.00000 0.00000 2.09444 A60 2.08976 -0.00000 -0.00000 -0.00000 -0.00000 2.08976 A61 2.09333 0.00000 -0.00000 -0.00000 -0.00000 2.09333 A62 2.10009 0.00000 0.00000 0.00000 0.00000 2.10009 A63 2.10828 -0.00000 -0.00000 0.00000 -0.00000 2.10828 A64 2.08217 0.00000 -0.00000 0.00000 -0.00000 2.08217 A65 2.09271 -0.00000 0.00000 -0.00000 0.00000 2.09272 A66 2.10367 -0.00000 0.00000 0.00000 0.00000 2.10367 A67 2.13468 0.00000 0.00000 -0.00000 0.00000 2.13468 A68 2.04482 -0.00000 -0.00000 -0.00000 -0.00000 2.04482 A69 2.08939 0.00000 0.00000 0.00000 0.00000 2.08939 A70 2.09042 -0.00000 -0.00000 0.00000 -0.00000 2.09042 A71 2.10338 0.00000 0.00000 -0.00000 0.00000 2.10338 A72 2.06839 -0.00000 0.00000 0.00000 0.00000 2.06839 A73 2.07459 -0.00000 -0.00000 -0.00000 -0.00000 2.07459 A74 2.14020 0.00000 0.00000 0.00000 0.00000 2.14020 A75 2.06263 -0.00000 -0.00000 -0.00000 -0.00000 2.06263 A76 2.09992 0.00000 -0.00000 0.00000 0.00000 2.09992 A77 2.12063 0.00000 0.00000 0.00000 0.00000 2.12063 A78 2.07782 0.00000 0.00000 -0.00000 0.00000 2.07782 A79 2.12174 0.00000 0.00000 -0.00000 0.00000 2.12174 A80 2.08362 -0.00000 -0.00000 0.00000 -0.00000 2.08362 A81 2.07383 0.00000 0.00000 0.00000 0.00000 2.07383 A82 2.05767 -0.00000 -0.00000 -0.00000 -0.00000 2.05767 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14146 -0.00000 -0.00000 -0.00000 -0.00000 3.14146 A85 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D1 0.00054 0.00000 0.00000 -0.00000 0.00000 0.00054 D2 3.13291 0.00000 0.00001 -0.00000 0.00001 3.13292 D3 0.00533 -0.00000 -0.00000 -0.00000 -0.00000 0.00533 D4 -3.12095 -0.00000 0.00000 0.00000 0.00000 -3.12095 D5 1.24344 -0.00000 0.00001 -0.00000 0.00001 1.24344 D6 -0.85141 0.00000 0.00001 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-0.00000 0.00435 D116 -3.14157 -0.00000 -0.00000 -0.00000 -0.00000 -3.14157 D117 -0.00453 0.00000 0.00000 -0.00000 0.00000 -0.00453 D118 3.13423 -0.00000 0.00000 -0.00000 0.00000 3.13423 D119 3.14144 0.00000 0.00000 -0.00000 0.00000 3.14144 D120 -0.00298 -0.00000 -0.00000 -0.00000 -0.00000 -0.00298 D121 3.12265 -0.00000 -0.00000 -0.00000 -0.00000 3.12265 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 -0.00000 -0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000203 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-4.733394D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902573 8.103134 6.706888 2 9 0 -1.698129 11.030781 3.033326 3 9 0 2.321038 9.169913 -0.074345 4 8 0 1.177341 8.315333 4.492181 5 7 0 1.079683 11.286610 4.980817 6 7 0 2.365406 11.070297 5.325858 7 7 0 2.158775 13.024910 4.211948 8 7 0 -0.480472 7.326293 6.511771 9 7 0 3.576960 4.014984 12.028684 10 6 0 2.968360 12.140007 4.844464 11 6 0 0.977443 12.448234 4.315452 12 6 0 0.046922 10.313777 5.240815 13 6 0 0.063491 9.133605 4.239441 14 6 0 -1.258093 8.319206 4.395839 15 6 0 -1.262415 7.089524 3.487061 16 6 0 -1.427849 7.895334 5.824283 17 6 0 -2.170522 7.374845 8.072255 18 6 0 -0.877188 7.027850 7.795469 19 6 0 2.820682 4.525149 11.313141 20 6 0 0.069111 6.385340 8.712504 21 6 0 -0.209309 6.270891 10.078625 22 6 0 0.686409 5.659979 10.934118 23 6 0 1.889788 5.153219 10.432606 24 6 0 2.181300 5.264748 9.070416 25 6 0 1.275658 5.875401 8.223230 26 6 0 0.192687 9.629688 2.811837 27 6 0 1.221286 9.171728 1.994931 28 6 0 1.317601 9.628084 0.693553 29 6 0 0.423879 10.533476 0.153340 30 6 0 -0.604499 11.000366 0.960166 31 6 0 -0.698083 10.542392 2.259019 32 1 0 4.029028 12.289371 4.960838 33 1 0 0.037757 12.824088 3.946430 34 1 0 0.992100 7.854238 5.328239 35 1 0 -2.085126 8.974998 4.125269 36 1 0 -2.727360 7.232193 8.981974 37 1 0 -1.127463 6.672796 10.482547 38 1 0 0.464580 5.578174 11.988074 39 1 0 3.110568 4.872120 8.684018 40 1 0 1.494816 5.956523 7.169174 41 1 0 1.937701 8.464918 2.381618 42 1 0 0.534341 10.864939 -0.868189 43 1 0 -1.329096 11.713548 0.596354 44 1 0 -0.907547 10.831502 5.209368 45 1 0 0.199106 9.920983 6.243255 46 1 0 -0.411947 6.452176 3.721627 47 1 0 -2.177907 6.517996 3.627581 48 1 0 -1.197596 7.387351 2.442088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849418 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647113 4.215477 4.784506 0.000000 5 N 5.382583 3.402119 5.619255 3.012770 0.000000 6 N 6.201847 4.665789 5.724999 3.113895 1.348676 7 N 7.487713 4.499045 5.767118 4.818906 2.185701 8 N 2.551103 5.225467 7.390826 2.793795 4.523496 9 N 9.328389 12.568391 13.214914 9.002781 10.430023 10 C 7.364293 5.127058 5.782315 4.237922 2.077012 11 C 6.297093 3.288116 5.641184 4.141504 1.342585 12 C 3.966841 2.903843 5.893297 2.414969 1.442428 13 C 3.993458 2.856098 4.868940 1.405029 2.493534 14 C 2.844634 3.066384 5.789337 2.437343 3.822680 15 C 3.752973 3.991144 5.463768 2.909517 5.033117 16 C 1.731180 4.206366 7.104401 2.955996 4.301151 17 C 1.711879 6.243382 9.474358 4.990955 5.951699 18 C 2.538391 6.274983 8.760768 4.097611 5.467051 19 C 8.171609 11.458545 12.308465 7.974432 9.425856 20 C 3.975452 7.546941 9.488611 4.771183 6.242531 21 C 4.688219 8.631881 10.857706 6.108265 7.266814 22 C 6.059643 9.846524 11.669528 6.985018 8.200940 23 C 6.749051 10.107830 11.256811 6.767215 8.246014 24 C 6.283984 9.205626 9.944671 5.592338 7.362146 25 C 4.971891 7.896610 8.988680 4.459110 6.311325 26 C 5.204078 2.363748 3.615427 2.349602 2.869952 27 C 6.352216 3.613493 2.343365 2.640378 3.661734 28 C 7.503035 4.066538 1.344051 4.021512 4.603037 29 C 7.740855 3.611725 2.347415 4.930862 4.929688 30 C 6.833733 2.344130 3.602713 4.781159 4.368529 31 C 5.531121 1.355791 4.055043 3.669335 3.335041 32 H 8.283741 6.172494 6.164521 4.913729 3.115215 33 H 6.209113 2.657632 5.893470 4.682453 2.125890 34 H 4.138973 4.753355 5.717078 0.972583 3.451021 35 H 2.844842 2.359735 6.090076 3.348652 4.011425 36 H 2.442387 7.132671 10.547890 6.047985 6.851359 37 H 4.410497 8.649195 11.383132 6.625295 7.511844 38 H 6.753079 10.704940 12.721987 8.011772 9.059042 39 H 7.106783 9.642769 9.787916 5.758870 7.680096 40 H 4.915148 7.283422 7.967250 3.582048 5.776769 41 H 6.501315 4.497515 2.583741 2.248332 3.931154 42 H 8.764801 4.498138 2.587584 5.970553 5.889488 43 H 7.269769 2.557575 4.499266 5.745220 5.020758 44 H 3.696848 2.323767 6.411105 3.345478 2.051449 45 H 3.624906 3.890347 6.706621 2.569303 2.057693 46 H 4.223821 4.805377 5.409686 2.567284 5.213662 47 H 3.538351 4.576959 6.401361 3.903287 5.931510 48 H 4.648420 3.724873 4.678754 3.271752 5.180286 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850049 6.687978 0.000000 9 N 9.806793 12.012135 7.606829 0.000000 10 C 1.318929 1.355934 6.151926 10.862754 0.000000 11 C 2.201379 1.318640 5.760522 11.720544 2.082932 12 C 2.440271 3.587302 3.289154 9.910153 3.467998 13 C 3.198420 4.419641 2.953939 9.960776 4.224070 14 C 4.643617 5.818286 2.463278 10.008217 5.715128 15 C 5.691117 6.889036 3.133108 10.287453 6.726766 16 C 4.971680 6.463439 1.301527 8.865655 6.189018 17 C 6.463258 8.097407 2.300812 7.744389 7.715796 18 C 5.740625 7.617311 1.376347 6.843749 7.044915 19 C 8.882218 11.095540 6.465074 1.159408 9.992580 20 C 6.220223 8.288884 2.455740 5.377792 7.515556 21 C 7.228572 9.254323 3.729591 4.819511 8.481777 22 C 7.971395 10.079565 4.867788 3.501339 9.180519 23 C 7.830510 10.036556 5.070831 2.586426 9.011429 24 C 6.910861 9.155618 4.228671 3.501590 8.108472 25 C 6.047252 8.245348 2.849240 4.820646 7.316187 26 C 3.621652 4.165735 4.410021 11.310548 4.258830 27 C 4.001081 4.543244 5.167539 11.524644 4.470211 28 C 4.963479 4.962370 6.510221 12.849001 5.124922 29 C 5.550914 5.068472 7.178685 13.908863 5.573326 30 C 5.280577 4.723193 6.658417 13.740170 5.399248 31 C 4.366824 4.258928 5.336343 12.503176 4.762321 32 H 2.094521 2.144691 6.882814 10.891479 1.077437 33 H 3.224369 2.146985 6.088948 12.467924 3.140519 34 H 3.497000 5.416926 1.961617 8.143546 4.744202 35 H 5.063490 5.866856 3.314896 10.914437 6.006017 36 H 7.350815 8.954497 3.340548 7.705669 8.581774 37 H 7.624276 9.511525 4.075870 5.620152 8.857434 38 H 8.840909 10.899189 5.825713 3.483120 10.017871 39 H 7.088717 9.347369 4.861809 3.484106 8.220984 40 H 5.505127 7.690782 2.492030 5.632028 6.768388 41 H 3.954678 4.918589 4.919573 10.749650 4.542483 42 H 6.462290 5.754308 8.247161 14.916728 6.339136 43 H 6.035837 5.192055 7.413524 14.629951 6.057758 44 H 3.283720 3.899771 3.763660 10.633851 4.107066 45 H 2.618281 4.195339 2.695616 8.930953 3.814374 46 H 5.622659 7.074593 2.924668 9.531972 6.711085 47 H 6.652013 7.841443 3.442845 10.486282 7.718282 48 H 5.880069 6.795565 4.132834 11.228183 6.761238 11 12 13 14 15 11 C 0.000000 12 C 2.505608 0.000000 13 C 3.439164 1.547847 0.000000 14 C 4.696057 2.528905 1.560222 0.000000 15 C 5.866769 3.896899 2.549975 1.529058 0.000000 16 C 5.365715 2.892101 2.503824 1.499645 2.477762 17 C 7.054255 4.644505 4.772265 3.903892 4.682955 18 C 6.703040 4.263514 4.238445 3.656525 4.326036 19 C 10.730352 8.836012 8.881284 8.881461 9.192129 20 C 7.544390 5.242684 5.249885 4.912729 5.438207 21 C 8.531243 6.309912 6.508888 6.131036 6.725170 22 C 9.485348 7.381088 7.567879 7.321316 7.829442 23 C 9.563952 7.548655 7.585125 7.508341 7.869324 24 C 8.698357 6.686860 6.541520 6.558262 6.809026 25 C 7.652567 5.486690 5.287326 5.200096 5.508829 26 C 3.289514 2.527679 1.516853 2.516186 3.004278 27 C 4.022409 3.635818 2.525820 3.555064 3.568024 28 C 4.602946 4.770995 3.793498 4.696199 4.572139 29 C 4.614749 5.106150 4.334252 5.072556 5.081151 30 C 3.982061 4.384029 3.832056 4.406773 4.702418 31 C 3.266273 3.081948 2.546910 3.134034 3.707946 32 H 3.123128 4.454047 5.119058 6.635894 7.563716 33 H 1.077244 2.824390 3.702186 4.709051 5.898025 34 H 4.704333 2.636349 1.919525 2.479705 3.009579 35 H 4.634530 2.753616 2.157486 1.089612 2.153875 36 H 7.918906 5.584717 5.822013 4.936899 5.688628 37 H 8.707431 6.489350 6.815447 6.306801 7.009187 38 H 10.311638 8.253840 8.534827 8.253659 8.805335 39 H 9.001783 7.131143 6.870167 7.025388 7.144804 40 H 7.110113 4.980023 4.552568 4.566418 4.737507 41 H 4.530852 3.894654 2.722372 3.780400 3.654375 42 H 5.438134 6.153152 5.413603 6.115846 6.037408 43 H 4.437519 5.042202 4.676269 5.095359 5.453644 44 H 2.639336 1.086296 2.183238 2.663896 4.134571 45 H 3.272496 1.087351 2.157227 2.846413 4.213053 46 H 6.183506 4.174980 2.772046 2.157853 1.088361 47 H 6.752564 4.686186 3.498521 2.163478 1.088354 48 H 5.818318 4.236233 2.805392 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715940 6.598199 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714136 3.015061 2.496367 3.708436 1.398893 22 C 5.964672 4.392389 3.763910 2.446757 2.417182 23 C 6.305755 5.195478 4.257333 1.427018 2.791368 24 C 5.521170 4.938338 3.753447 2.446555 2.417678 25 C 4.140534 3.761287 2.479084 3.709156 1.398278 26 C 3.835225 6.192017 5.722830 10.258404 6.734905 27 C 4.828150 7.187977 6.530394 10.534600 7.363237 28 C 6.071599 8.466955 7.874994 11.877494 8.739434 29 C 6.522905 8.911626 8.507898 12.899063 9.517993 30 C 5.829130 8.135025 7.910538 12.682444 9.047152 31 C 4.500065 6.781972 6.560211 11.426550 7.714736 32 H 7.059080 8.501053 7.732380 10.104208 8.038255 33 H 5.474208 7.182839 7.017735 11.440520 8.010863 34 H 2.470608 4.214453 3.203807 7.088413 3.803002 35 H 2.117625 4.259869 4.326762 9.774130 5.691203 36 H 3.478433 1.076107 2.207416 6.598727 2.934284 37 H 4.825376 2.718520 2.721964 4.570572 2.155799 38 H 6.851485 5.050290 4.634634 2.667511 3.396655 39 H 6.157527 5.876036 4.619403 2.667716 3.397221 40 H 3.756287 4.032604 2.677011 4.580308 2.144386 41 H 4.848020 7.102753 6.268856 9.801711 6.920723 42 H 7.580100 9.971387 9.579908 13.921390 10.586450 43 H 6.474546 8.684551 8.601584 13.555193 9.809010 44 H 3.044654 4.662585 4.599631 9.535503 5.744056 45 H 2.631687 3.929783 3.455141 7.854390 4.314495 46 H 2.745163 4.782454 4.140536 8.473158 5.014453 47 H 2.699101 4.526518 4.395806 9.382173 5.560857 48 H 3.427872 5.713626 5.374997 10.150584 6.475083 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015568 9.053938 8.999725 7.885245 6.674629 27 C 8.706754 9.619123 9.369613 8.139324 7.047016 28 C 10.083739 11.000610 10.733171 9.484541 8.413110 29 C 10.820436 11.834064 11.694416 10.505345 9.356619 30 C 10.279611 11.387093 11.407791 10.316692 9.085832 31 C 8.923613 10.050478 10.126588 9.085125 7.826127 32 H 8.965342 9.529009 9.243444 8.345542 7.704756 33 H 8.978266 10.028608 10.214829 9.380492 8.252737 34 H 5.149421 6.027777 5.844305 4.703567 3.518120 35 H 6.802451 8.064191 8.377854 7.511513 6.139678 36 H 2.909867 4.235155 5.267307 5.289008 4.294267 37 H 1.080595 2.125993 3.378670 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399719 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286575 9.087280 8.705633 7.418925 6.424043 42 H 11.895000 12.899968 12.734557 11.526078 10.397064 43 H 10.990446 12.148140 12.253611 11.212476 9.951780 44 H 6.707933 7.877696 8.206716 7.445630 6.197796 45 H 5.310371 6.355927 6.568153 5.796762 4.630982 46 H 6.362810 7.338527 7.212663 6.061721 4.842015 47 H 6.749252 7.894680 8.044695 7.085038 5.784464 48 H 7.780739 8.868363 8.852777 7.736738 6.467193 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390002 2.373276 2.711019 2.385951 1.380404 32 H 5.139030 5.138066 5.713494 6.260375 6.255916 33 H 3.393448 4.306835 4.736417 4.447867 3.557559 34 H 3.181755 3.591552 4.973208 5.854979 5.614919 35 H 2.709641 3.938198 4.876653 4.949765 4.038842 36 H 7.235001 8.256656 9.528900 9.938488 9.113455 37 H 8.326211 9.154283 10.513633 11.135709 10.472683 38 H 10.034541 10.646555 12.028950 12.830339 12.335228 39 H 8.101296 8.173120 9.470030 10.584976 10.536366 40 H 5.845859 6.097963 7.446169 8.444959 8.270384 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140641 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898798 4.197546 5.176108 5.236882 4.263341 45 H 3.443766 4.433339 5.668864 6.124764 5.451778 46 H 3.360043 3.611772 4.716669 5.485280 5.324357 47 H 3.995971 4.611112 5.522658 5.913013 5.448151 48 H 2.664147 3.038905 3.795323 4.214932 3.949902 31 32 33 34 35 31 C 0.000000 32 H 5.718158 0.000000 33 H 2.931715 4.152732 0.000000 34 H 4.416220 5.387794 5.245910 0.000000 35 H 2.804194 7.004721 4.399331 3.488920 0.000000 36 H 7.763601 9.348442 8.016974 5.250819 5.199752 37 H 9.098602 9.414063 9.050799 5.696950 6.828780 38 H 10.984069 10.350242 10.832982 7.057772 8.936617 39 H 9.377549 8.349926 9.752985 4.964090 8.038099 40 H 7.067434 7.169655 7.724801 2.691298 5.585028 41 H 3.358316 5.064826 5.006075 3.154310 4.414027 42 H 3.376734 6.944019 5.221629 6.904316 5.947109 43 H 2.129375 6.934679 3.784784 6.532454 4.530395 44 H 2.971872 5.153341 2.541459 3.533679 2.451239 45 H 4.131009 4.682110 3.705328 2.395314 3.255529 46 H 4.353271 7.438465 6.391716 2.553102 3.054028 47 H 4.500956 8.579766 6.691609 3.837542 2.508617 48 H 3.199580 7.595492 5.774708 3.652756 2.478191 36 37 38 39 40 36 H 0.000000 37 H 2.263695 0.000000 38 H 4.686246 2.449370 0.000000 39 H 6.303977 4.943485 4.291451 0.000000 40 H 4.768684 4.285771 4.942301 2.466036 0.000000 41 H 8.176008 8.844884 10.138411 7.348746 5.422996 42 H 10.993691 12.213716 13.901016 11.567000 9.466481 43 H 9.610219 11.098948 13.062594 11.485907 9.182580 44 H 5.522616 6.719346 8.685104 7.983275 5.777336 45 H 4.826424 5.502917 7.206484 6.318620 4.272369 46 H 5.800070 6.802255 8.358608 6.287290 3.970768 47 H 5.429687 6.936710 8.818381 7.499629 5.132936 48 H 6.718211 8.072452 9.857069 7.990517 5.625095 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517424 0.000000 44 H 4.657503 6.246348 4.715465 0.000000 45 H 4.478290 7.181648 6.118511 1.767101 0.000000 46 H 3.371588 6.436952 6.187935 4.651612 4.331815 47 H 4.720292 6.816462 6.074749 4.766781 4.906349 48 H 3.315855 5.104033 4.705317 4.427657 4.776918 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389121 0.0704132 0.0657428 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6404151157 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6005632783 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= 0.000004 0.000013 -0.000015 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1665. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 2938 2486. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1665. Iteration 1 A^-1*A deviation from orthogonality is 3.15D-15 for 1362 9. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000175 0.000005618 0.000002224 2 9 0.000002876 0.000004274 0.000002006 3 9 -0.000002743 -0.000002382 -0.000001234 4 8 -0.000001039 -0.000001324 -0.000000651 5 7 0.000004663 -0.000001365 0.000000149 6 7 0.000004638 -0.000003704 -0.000000850 7 7 0.000007463 -0.000003190 -0.000000195 8 7 -0.000001380 0.000001269 0.000000221 9 7 -0.000003646 -0.000007410 -0.000003320 10 6 0.000006121 -0.000004524 -0.000001129 11 6 0.000006482 -0.000000791 0.000000385 12 6 0.000003123 0.000000569 0.000000606 13 6 0.000000238 0.000000705 0.000000353 14 6 -0.000001129 0.000003165 0.000001092 15 6 -0.000004030 0.000003386 0.000000814 16 6 -0.000000959 0.000003176 0.000001066 17 6 -0.000000358 0.000004034 0.000001498 18 6 -0.000001165 0.000001704 0.000000567 19 6 -0.000003213 -0.000005874 -0.000002666 20 6 -0.000001594 -0.000000272 -0.000000253 21 6 -0.000000891 -0.000000050 -0.000000086 22 6 -0.000001371 -0.000001895 -0.000000908 23 6 -0.000002653 -0.000003983 -0.000001859 24 6 -0.000003413 -0.000004208 -0.000001993 25 6 -0.000002869 -0.000002355 -0.000001282 26 6 0.000000161 0.000000857 0.000000375 27 6 -0.000001207 -0.000000866 -0.000000524 28 6 -0.000001314 -0.000000733 -0.000000471 29 6 -0.000000069 0.000001037 0.000000408 30 6 0.000001380 0.000002737 0.000001198 31 6 0.000001387 0.000002675 0.000001160 32 1 0.000006507 -0.000006681 -0.000001753 33 1 0.000006767 0.000000888 0.000001169 34 1 -0.000001328 -0.000001179 -0.000000609 35 1 -0.000000108 0.000004738 0.000001808 36 1 0.000000135 0.000004816 0.000001851 37 1 0.000000154 0.000001541 0.000000607 38 1 -0.000000797 -0.000001715 -0.000000757 39 1 -0.000004421 -0.000005809 -0.000002782 40 1 -0.000003500 -0.000002505 -0.000001414 41 1 -0.000002278 -0.000002248 -0.000001135 42 1 -0.000000171 0.000001061 0.000000392 43 1 0.000002423 0.000004142 0.000001900 44 1 0.000004026 0.000002349 0.000001393 45 1 0.000003116 0.000000059 0.000000435 46 1 -0.000005012 0.000001752 0.000000061 47 1 -0.000004964 0.000005023 0.000001319 48 1 -0.000004210 0.000003492 0.000000814 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007463 RMS 0.000002781 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 0.000000022 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= -8.50D-11 DEPred=-4.73D-11 R= 1.80D+00 Trust test= 1.80D+00 RLast= 8.89D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-4.23435043D-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= 2.18302825D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000906 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 -0.00000 0.00000 -0.00000 -0.00000 3.27146 R2 3.23498 -0.00000 0.00000 -0.00000 -0.00000 3.23498 R3 2.56207 0.00000 0.00000 -0.00000 -0.00000 2.56207 R4 2.53989 -0.00000 0.00000 -0.00000 -0.00000 2.53989 R5 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R6 1.83791 0.00000 0.00000 0.00000 0.00000 1.83791 R7 2.54863 0.00000 0.00000 0.00000 0.00000 2.54863 R8 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R9 2.72579 0.00000 0.00000 0.00000 0.00000 2.72579 R10 2.49241 0.00000 0.00000 0.00000 0.00000 2.49241 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49187 -0.00000 0.00000 -0.00000 -0.00000 2.49187 R13 2.45953 0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19096 -0.00000 0.00000 -0.00000 -0.00000 2.19096 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05480 0.00000 0.00000 0.00000 0.00000 2.05480 R21 2.94839 -0.00000 0.00000 -0.00000 -0.00000 2.94839 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 -0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05907 -0.00000 0.00000 0.00000 0.00000 2.05907 R26 2.05670 0.00000 0.00000 0.00000 0.00000 2.05670 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58397 0.00000 0.00000 0.00000 0.00000 2.58397 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69667 -0.00000 0.00000 -0.00000 -0.00000 2.69667 R33 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R34 2.64236 0.00000 0.00000 0.00000 0.00000 2.64236 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R38 2.04119 0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64087 -0.00000 0.00000 -0.00000 -0.00000 2.64087 R40 2.61221 0.00000 0.00000 0.00000 0.00000 2.61221 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62874 0.00000 0.00000 0.00000 0.00000 2.62874 R44 2.62672 0.00000 0.00000 0.00000 0.00000 2.62672 R45 2.61242 -0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85433 -0.00000 0.00000 -0.00000 -0.00000 1.85433 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12737 0.00000 0.00000 0.00000 0.00000 2.12737 A5 2.23743 0.00000 0.00000 0.00000 0.00000 2.23743 A6 1.78478 -0.00000 0.00000 0.00000 0.00000 1.78478 A7 1.78531 0.00000 0.00000 0.00000 0.00000 1.78531 A8 1.95806 -0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01154 0.00000 0.00000 0.00000 0.00000 2.01154 A10 2.12122 -0.00000 0.00000 -0.00000 -0.00000 2.12122 A11 2.15040 -0.00000 0.00000 0.00000 0.00000 2.15040 A12 1.92736 -0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13895 -0.00000 0.00000 -0.00000 -0.00000 2.13895 A14 2.21680 0.00000 0.00000 -0.00000 -0.00000 2.21680 A15 1.97138 -0.00000 0.00000 -0.00000 -0.00000 1.97138 A16 1.87805 0.00000 0.00000 -0.00000 -0.00000 1.87805 A17 1.88557 0.00000 0.00000 0.00000 0.00000 1.88557 A18 1.93271 0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.89600 0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89845 -0.00000 0.00000 -0.00000 -0.00000 1.89845 A21 1.91363 -0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.105747D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902577 8.103127 6.706886 2 9 0 -1.698128 11.030785 3.033329 3 9 0 2.321033 9.169909 -0.074347 4 8 0 1.177339 8.315330 4.492179 5 7 0 1.079688 11.286606 4.980816 6 7 0 2.365411 11.070290 5.325855 7 7 0 2.158783 13.024905 4.211947 8 7 0 -0.480472 7.326295 6.511772 9 7 0 3.576964 4.014994 12.028687 10 6 0 2.968366 12.140000 4.844461 11 6 0 0.977450 12.448231 4.315452 12 6 0 0.046925 10.313776 5.240815 13 6 0 0.063491 9.133604 4.239441 14 6 0 -1.258095 8.319208 4.395840 15 6 0 -1.262421 7.089527 3.487060 16 6 0 -1.427851 7.895334 5.824283 17 6 0 -2.170526 7.374838 8.072253 18 6 0 -0.877190 7.027848 7.795469 19 6 0 2.820685 4.525157 11.313143 20 6 0 0.069110 6.385340 8.712505 21 6 0 -0.209317 6.270878 10.078623 22 6 0 0.686403 5.659969 10.934116 23 6 0 1.889790 5.153225 10.432607 24 6 0 2.181308 5.264766 9.070420 25 6 0 1.275664 5.875416 8.223233 26 6 0 0.192686 9.629688 2.811837 27 6 0 1.221283 9.171725 1.994930 28 6 0 1.317598 9.628082 0.693551 29 6 0 0.423877 10.533477 0.153340 30 6 0 -0.604499 11.000368 0.960167 31 6 0 -0.698082 10.542394 2.259020 32 1 0 4.029035 12.289361 4.960833 33 1 0 0.037765 12.824088 3.946431 34 1 0 0.992099 7.854237 5.328238 35 1 0 -2.085127 8.975002 4.125271 36 1 0 -2.727365 7.232183 8.981971 37 1 0 -1.127477 6.672771 10.482543 38 1 0 0.464569 5.578154 11.988071 39 1 0 3.110582 4.872150 8.684024 40 1 0 1.494828 5.956548 7.169179 41 1 0 1.937697 8.464914 2.381615 42 1 0 0.534339 10.864940 -0.868189 43 1 0 -1.329095 11.713552 0.596357 44 1 0 -0.907543 10.831503 5.209370 45 1 0 0.199109 9.920982 6.243255 46 1 0 -0.411954 6.452177 3.721624 47 1 0 -2.177914 6.518000 3.627582 48 1 0 -1.197604 7.387355 2.442087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849423 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647115 4.215477 4.784506 0.000000 5 N 5.382591 3.402119 5.619255 3.012770 0.000000 6 N 6.201855 4.665789 5.724998 3.113894 1.348676 7 N 7.487722 4.499046 5.767117 4.818906 2.185701 8 N 2.551103 5.225466 7.390826 2.793794 4.523493 9 N 9.328389 12.568388 13.214914 9.002780 10.430015 10 C 7.364302 5.127058 5.782313 4.237921 2.077012 11 C 6.297102 3.288117 5.641183 4.141504 1.342585 12 C 3.966849 2.903843 5.893297 2.414970 1.442428 13 C 3.993460 2.856098 4.868940 1.405029 2.493534 14 C 2.844634 3.066384 5.789337 2.437343 3.822680 15 C 3.752969 3.991144 5.463767 2.909517 5.033116 16 C 1.731180 4.206367 7.104400 2.955996 4.301153 17 C 1.711879 6.243385 9.474358 4.990957 5.951705 18 C 2.538391 6.274984 8.760768 4.097612 5.467053 19 C 8.171610 11.458542 12.308465 7.974431 9.425849 20 C 3.975452 7.546941 9.488611 4.771183 6.242530 21 C 4.688219 8.631885 10.857709 6.108270 7.266821 22 C 6.059643 9.846526 11.669531 6.985021 8.200945 23 C 6.749052 10.107828 11.256812 6.767214 8.246009 24 C 6.283985 9.205621 9.944668 5.592333 7.362132 25 C 4.971891 7.896605 8.988677 4.459105 6.311311 26 C 5.204080 2.363748 3.615427 2.349602 2.869952 27 C 6.352217 3.613493 2.343365 2.640378 3.661733 28 C 7.503036 4.066538 1.344051 4.021512 4.603036 29 C 7.740857 3.611725 2.347415 4.930862 4.929687 30 C 6.833736 2.344130 3.602713 4.781159 4.368528 31 C 5.531124 1.355791 4.055043 3.669335 3.335040 32 H 8.283749 6.172494 6.164519 4.913728 3.115215 33 H 6.209122 2.657633 5.893471 4.682453 2.125890 34 H 4.138975 4.753355 5.717079 0.972583 3.451020 35 H 2.844842 2.359735 6.090076 3.348652 4.011424 36 H 2.442387 7.132674 10.547890 6.047987 6.851367 37 H 4.410497 8.649203 11.383138 6.625303 7.511860 38 H 6.753078 10.704945 12.721992 8.011777 9.059052 39 H 7.106783 9.642760 9.787911 5.758862 7.680074 40 H 4.915149 7.283413 7.967244 3.582036 5.776746 41 H 6.501316 4.497515 2.583741 2.248332 3.931154 42 H 8.764802 4.498138 2.587584 5.970552 5.889488 43 H 7.269772 2.557575 4.499266 5.745220 5.020757 44 H 3.696857 2.323766 6.411104 3.345478 2.051449 45 H 3.624914 3.890346 6.706622 2.569304 2.057693 46 H 4.223817 4.805376 5.409684 2.567284 5.213662 47 H 3.538344 4.576959 6.401360 3.903286 5.931510 48 H 4.648416 3.724871 4.678754 3.271753 5.180286 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850047 6.687976 0.000000 9 N 9.806784 12.012125 7.606830 0.000000 10 C 1.318929 1.355934 6.151924 10.862744 0.000000 11 C 2.201379 1.318640 5.760520 11.720535 2.082932 12 C 2.440272 3.587302 3.289152 9.910148 3.467998 13 C 3.198419 4.419641 2.953938 9.960774 4.224069 14 C 4.643617 5.818286 2.463279 10.008217 5.715128 15 C 5.691117 6.889036 3.133111 10.287458 6.726766 16 C 4.971681 6.463441 1.301527 8.865655 6.189019 17 C 6.463264 8.097415 2.300812 7.744389 7.715803 18 C 5.740627 7.617313 1.376348 6.843750 7.044916 19 C 8.882211 11.095532 6.465074 1.159408 9.992572 20 C 6.220221 8.288883 2.455741 5.377792 7.515554 21 C 7.228581 9.254332 3.729592 4.819511 8.481787 22 C 7.971401 10.079570 4.867789 3.501339 9.180525 23 C 7.830505 10.036549 5.070831 2.586426 9.011422 24 C 6.910845 9.155601 4.228671 3.501590 8.108454 25 C 6.047236 8.245332 2.849239 4.820646 7.316170 26 C 3.621651 4.165734 4.410021 11.310546 4.258829 27 C 4.001080 4.543244 5.167538 11.524643 4.470210 28 C 4.963478 4.962369 6.510221 12.849000 5.124921 29 C 5.550913 5.068471 7.178685 13.908862 5.573325 30 C 5.280576 4.723193 6.658416 13.740168 5.399247 31 C 4.366823 4.258927 5.336342 12.503174 4.762320 32 H 2.094521 2.144691 6.882811 10.891468 1.077437 33 H 3.224369 2.146985 6.088947 12.467916 3.140519 34 H 3.496998 5.416925 1.961617 8.143545 4.744201 35 H 5.063489 5.866856 3.314896 10.914437 6.006017 36 H 7.350824 8.954506 3.340548 7.705670 8.581783 37 H 7.624295 9.511544 4.075871 5.620152 8.857453 38 H 8.840921 10.899200 5.825714 3.483120 10.017883 39 H 7.088690 9.347343 4.861808 3.484106 8.220956 40 H 5.505100 7.690756 2.492029 5.632028 6.768361 41 H 3.954677 4.918588 4.919572 10.749650 4.542482 42 H 6.462288 5.754307 8.247161 14.916726 6.339135 43 H 6.035836 5.192055 7.413523 14.629949 6.057757 44 H 3.283720 3.899771 3.763658 10.633847 4.107066 45 H 2.618282 4.195340 2.695613 8.930947 3.814374 46 H 5.622658 7.074592 2.924672 9.531979 6.711084 47 H 6.652013 7.841443 3.442848 10.486288 7.718281 48 H 5.880068 6.795565 4.132837 11.228189 6.761238 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439164 1.547847 0.000000 14 C 4.696058 2.528905 1.560222 0.000000 15 C 5.866769 3.896900 2.549975 1.529058 0.000000 16 C 5.365717 2.892103 2.503825 1.499645 2.477762 17 C 7.054262 4.644510 4.772267 3.903892 4.682953 18 C 6.703041 4.263516 4.238446 3.656525 4.326037 19 C 10.730345 8.836007 8.881282 8.881462 9.192134 20 C 7.544389 5.242683 5.249885 4.912730 5.438210 21 C 8.531251 6.309918 6.508892 6.131037 6.725170 22 C 9.485353 7.381092 7.567882 7.321317 7.829444 23 C 9.563946 7.548652 7.585124 7.508341 7.869328 24 C 8.698343 6.686850 6.541515 6.558263 6.809033 25 C 7.652554 5.486680 5.287320 5.200096 5.508836 26 C 3.289514 2.527678 1.516853 2.516186 3.004277 27 C 4.022409 3.635818 2.525820 3.555063 3.568024 28 C 4.602946 4.770995 3.793498 4.696199 4.572139 29 C 4.614749 5.106150 4.334252 5.072556 5.081150 30 C 3.982061 4.384029 3.832056 4.406773 4.702417 31 C 3.266273 3.081948 2.546910 3.134034 3.707945 32 H 3.123128 4.454047 5.119057 6.635893 7.563715 33 H 1.077244 2.824391 3.702187 4.709051 5.898025 34 H 4.704332 2.636348 1.919524 2.479705 3.009581 35 H 4.634530 2.753615 2.157486 1.089612 2.153875 36 H 7.918914 5.584724 5.822016 4.936899 5.688625 37 H 8.707449 6.489364 6.815455 6.306803 7.009185 38 H 10.311648 8.253847 8.534832 8.253661 8.805335 39 H 9.001760 7.131127 6.870159 7.025388 7.144813 40 H 7.110091 4.980005 4.552558 4.566417 4.737517 41 H 4.530852 3.894654 2.722372 3.780400 3.654375 42 H 5.438133 6.153152 5.413603 6.115846 6.037407 43 H 4.437519 5.042202 4.676269 5.095359 5.453643 44 H 2.639337 1.086296 2.183238 2.663896 4.134571 45 H 3.272496 1.087351 2.157227 2.846413 4.213054 46 H 6.183506 4.174980 2.772045 2.157853 1.088361 47 H 6.752564 4.686186 3.498521 2.163478 1.088354 48 H 5.818318 4.236233 2.805392 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367381 0.000000 19 C 7.715941 6.598200 5.684345 0.000000 20 C 3.586474 2.530809 1.466033 4.218385 0.000000 21 C 4.714137 3.015060 2.496367 3.708436 1.398893 22 C 5.964673 4.392389 3.763910 2.446757 2.417182 23 C 6.305756 5.195479 4.257333 1.427018 2.791368 24 C 5.521170 4.938339 3.753447 2.446555 2.417679 25 C 4.140534 3.761288 2.479085 3.709156 1.398279 26 C 3.835226 6.192018 5.722831 10.258403 6.734905 27 C 4.828150 7.187978 6.530395 10.534600 7.363237 28 C 6.071599 8.466956 7.874995 11.877494 8.739434 29 C 6.522905 8.911627 8.507899 12.899062 9.517993 30 C 5.829131 8.135027 7.910539 12.682443 9.047153 31 C 4.500065 6.781974 6.560212 11.426549 7.714736 32 H 7.059081 8.501060 7.732382 10.104198 8.038253 33 H 5.474210 7.182846 7.017737 11.440514 8.010862 34 H 2.470608 4.214455 3.203808 7.088412 3.803002 35 H 2.117625 4.259869 4.326762 9.774130 5.691203 36 H 3.478433 1.076107 2.207416 6.598728 2.934284 37 H 4.825377 2.718519 2.721964 4.570572 2.155799 38 H 6.851485 5.050290 4.634635 2.667511 3.396656 39 H 6.157527 5.876037 4.619403 2.667716 3.397221 40 H 3.756287 4.032606 2.677012 4.580307 2.144386 41 H 4.848020 7.102754 6.268856 9.801711 6.920723 42 H 7.580100 9.971389 9.579909 13.921389 10.586451 43 H 6.474547 8.684554 8.601585 13.555192 9.809010 44 H 3.044656 4.662591 4.599633 9.535499 5.744056 45 H 2.631688 3.929790 3.455143 7.854384 4.314494 46 H 2.745164 4.782452 4.140538 8.473165 5.014457 47 H 2.699100 4.526514 4.395806 9.382178 5.560859 48 H 3.427872 5.713624 5.374998 10.150589 6.475086 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421629 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015572 9.053941 8.999724 7.885241 6.674624 27 C 8.706758 9.619126 9.369613 8.139321 7.047012 28 C 10.083742 11.000613 10.733171 9.484538 8.413107 29 C 10.820440 11.834066 11.694415 10.505341 9.356615 30 C 10.279615 11.387095 11.407790 10.316688 9.085828 31 C 8.923616 10.050481 10.126587 9.085121 7.826123 32 H 8.965352 9.529015 9.243437 8.345522 7.704738 33 H 8.978273 10.028613 10.214824 9.380479 8.252725 34 H 5.149425 6.027780 5.844305 4.703562 3.518115 35 H 6.802451 8.064192 8.377854 7.511512 6.139678 36 H 2.909866 4.235155 5.267308 5.289009 4.294268 37 H 1.080595 2.125993 3.378670 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399719 3.862673 39 H 3.863039 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286579 9.087283 8.705633 7.418922 6.424040 42 H 11.895004 12.899970 12.734556 11.526074 10.397060 43 H 10.990450 12.148143 12.253609 11.212472 9.951776 44 H 6.707939 7.877700 8.206713 7.445621 6.197787 45 H 5.310378 6.355931 6.568149 5.796751 4.630970 46 H 6.362811 7.338530 7.212669 6.061730 4.842024 47 H 6.749250 7.894680 8.044700 7.085047 5.784473 48 H 7.780740 8.868365 8.852782 7.736745 6.467199 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390003 2.373277 2.711019 2.385951 1.380404 32 H 5.139029 5.138064 5.713492 6.260374 6.255915 33 H 3.393449 4.306835 4.736418 4.447867 3.557560 34 H 3.181755 3.591552 4.973208 5.854979 5.614919 35 H 2.709641 3.938198 4.876653 4.949766 4.038842 36 H 7.235004 8.256657 9.528901 9.938490 9.113457 37 H 8.326218 9.154290 10.513639 11.135716 10.472690 38 H 10.034546 10.646560 12.028955 12.830344 12.335233 39 H 8.101288 8.173114 9.470024 10.584970 10.536359 40 H 5.845850 6.097955 7.446162 8.444952 8.270376 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898797 4.197545 5.176107 5.236882 4.263340 45 H 3.443766 4.433339 5.668864 6.124764 5.451778 46 H 3.360041 3.611769 4.716667 5.485277 5.324355 47 H 3.995971 4.611111 5.522657 5.913013 5.448151 48 H 2.664147 3.038905 3.795323 4.214931 3.949901 31 32 33 34 35 31 C 0.000000 32 H 5.718157 0.000000 33 H 2.931715 4.152732 0.000000 34 H 4.416220 5.387792 5.245910 0.000000 35 H 2.804194 7.004721 4.399331 3.488920 0.000000 36 H 7.763604 9.348451 8.016982 5.250821 5.199752 37 H 9.098609 9.414084 9.050814 5.696957 6.828782 38 H 10.984073 10.350256 10.832991 7.057776 8.936618 39 H 9.377541 8.349894 9.752965 4.964082 8.038098 40 H 7.067426 7.169625 7.724782 2.691287 5.585026 41 H 3.358316 5.064825 5.006075 3.154310 4.414027 42 H 3.376734 6.944017 5.221629 6.904316 5.947109 43 H 2.129375 6.934678 3.784785 6.532454 4.530395 44 H 2.971871 5.153341 2.541459 3.533679 2.451238 45 H 4.131009 4.682111 3.705328 2.395313 3.255529 46 H 4.353269 7.438463 6.391716 2.553105 3.054028 47 H 4.500956 8.579765 6.691610 3.837543 2.508617 48 H 3.199579 7.595492 5.774708 3.652758 2.478190 36 37 38 39 40 36 H 0.000000 37 H 2.263692 0.000000 38 H 4.686245 2.449369 0.000000 39 H 6.303979 4.943485 4.291451 0.000000 40 H 4.768687 4.285772 4.942301 2.466036 0.000000 41 H 8.176009 8.844891 10.138416 7.348740 5.422988 42 H 10.993692 12.213722 13.901021 11.566993 9.466474 43 H 9.610221 11.098955 13.062599 11.485900 9.182573 44 H 5.522624 6.719358 8.685111 7.983261 5.777321 45 H 4.826432 5.502932 7.206492 6.318602 4.272349 46 H 5.800068 6.802254 8.358609 6.287302 3.970781 47 H 5.429681 6.936704 8.818378 7.499641 5.132950 48 H 6.718208 8.072451 9.857070 7.990526 5.625104 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657502 6.246347 4.715464 0.000000 45 H 4.478290 7.181648 6.118511 1.767101 0.000000 46 H 3.371586 6.436950 6.187933 4.651612 4.331816 47 H 4.720292 6.816461 6.074749 4.766781 4.906350 48 H 3.315856 5.104032 4.705315 4.427656 4.776918 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389120 0.0704132 0.0657428 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6403727152 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6005208789 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1665. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 3458 3288. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1665. Iteration 1 A^-1*A deviation from orthogonality is 3.83D-15 for 2746 2630. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000138 0.000005662 0.000002178 2 9 0.000002880 0.000004284 0.000001994 3 9 -0.000002707 -0.000002391 -0.000001267 4 8 -0.000001091 -0.000001316 -0.000000623 5 7 0.000004715 -0.000001201 0.000000026 6 7 0.000004645 -0.000003704 -0.000000775 7 7 0.000007278 -0.000003102 -0.000000271 8 7 -0.000001436 0.000001226 0.000000314 9 7 -0.000003589 -0.000007467 -0.000003261 10 6 0.000006206 -0.000004725 -0.000001048 11 6 0.000006366 -0.000000844 0.000000417 12 6 0.000003093 0.000000524 0.000000599 13 6 0.000000296 0.000000800 0.000000307 14 6 -0.000001123 0.000003139 0.000001098 15 6 -0.000004021 0.000003380 0.000000808 16 6 -0.000000967 0.000003166 0.000001075 17 6 -0.000000228 0.000004020 0.000001483 18 6 -0.000001114 0.000001667 0.000000574 19 6 -0.000003354 -0.000005764 -0.000002809 20 6 -0.000001630 -0.000000232 -0.000000306 21 6 -0.000000850 -0.000000042 -0.000000119 22 6 -0.000001289 -0.000001899 -0.000000925 23 6 -0.000002643 -0.000004001 -0.000001798 24 6 -0.000003459 -0.000004226 -0.000001965 25 6 -0.000002884 -0.000002377 -0.000001252 26 6 0.000000149 0.000000873 0.000000330 27 6 -0.000001268 -0.000000831 -0.000000466 28 6 -0.000001358 -0.000000721 -0.000000421 29 6 -0.000000057 0.000001041 0.000000384 30 6 0.000001369 0.000002728 0.000001228 31 6 0.000001479 0.000002573 0.000001185 32 1 0.000006567 -0.000006654 -0.000001747 33 1 0.000006844 0.000000858 0.000001195 34 1 -0.000001318 -0.000001167 -0.000000628 35 1 -0.000000111 0.000004730 0.000001814 36 1 0.000000123 0.000004815 0.000001883 37 1 0.000000149 0.000001578 0.000000617 38 1 -0.000000792 -0.000001687 -0.000000773 39 1 -0.000004443 -0.000005830 -0.000002794 40 1 -0.000003512 -0.000002531 -0.000001406 41 1 -0.000002282 -0.000002233 -0.000001144 42 1 -0.000000172 0.000001063 0.000000388 43 1 0.000002408 0.000004150 0.000001891 44 1 0.000004066 0.000002331 0.000001399 45 1 0.000003128 0.000000080 0.000000409 46 1 -0.000005027 0.000001760 0.000000057 47 1 -0.000004967 0.000005017 0.000001316 48 1 -0.000004207 0.000003483 0.000000828 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007467 RMS 0.000002782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000188 RMS 0.000000039 Search for a local minimum. Step number 174 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 174 DE= 6.37D-11 DEPred=-1.11D-12 R=-5.76D+01 Trust test=-5.76D+01 RLast= 2.43D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-4.02671344D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18302824D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004399 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 -0.00000 0.00000 -0.00000 -0.00000 3.27146 R2 3.23498 0.00000 0.00000 0.00000 0.00000 3.23498 R3 2.56207 0.00000 0.00000 0.00000 0.00000 2.56207 R4 2.53989 0.00000 0.00000 0.00000 0.00000 2.53989 R5 2.65512 -0.00000 0.00000 -0.00000 -0.00000 2.65512 R6 1.83791 -0.00000 0.00000 0.00000 0.00000 1.83791 R7 2.54863 0.00000 0.00000 0.00000 0.00000 2.54863 R8 2.53712 -0.00000 0.00000 0.00000 0.00000 2.53712 R9 2.72579 0.00000 0.00000 -0.00000 -0.00000 2.72579 R10 2.49241 -0.00000 0.00000 -0.00000 -0.00000 2.49241 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49187 -0.00000 0.00000 -0.00000 -0.00000 2.49187 R13 2.45953 0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19096 0.00000 0.00000 -0.00000 -0.00000 2.19096 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92501 -0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05480 -0.00000 0.00000 0.00000 0.00000 2.05480 R21 2.94839 0.00000 0.00000 0.00000 0.00000 2.94839 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 -0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05907 -0.00000 0.00000 -0.00000 -0.00000 2.05907 R26 2.05670 -0.00000 0.00000 -0.00000 -0.00000 2.05670 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58397 -0.00000 0.00000 -0.00000 -0.00000 2.58397 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69667 -0.00000 0.00000 -0.00000 -0.00000 2.69667 R33 2.64352 -0.00000 0.00000 -0.00000 -0.00000 2.64352 R34 2.64236 -0.00000 0.00000 0.00000 0.00000 2.64236 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64087 -0.00000 0.00000 0.00000 0.00000 2.64087 R40 2.61221 -0.00000 0.00000 -0.00000 -0.00000 2.61221 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62874 -0.00000 0.00000 0.00000 0.00000 2.62874 R44 2.62672 -0.00000 0.00000 0.00000 0.00000 2.62672 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 -0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 -0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 -0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85433 -0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00917 D103 -0.00150 0.00000 0.00000 -0.00000 -0.00000 -0.00150 D104 3.13876 -0.00000 0.00000 -0.00000 -0.00000 3.13875 D105 0.02865 -0.00000 0.00000 0.00000 0.00000 0.02865 D106 -3.13394 -0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11940 0.00000 0.00000 0.00000 0.00000 -3.11940 D108 0.00120 0.00000 0.00000 0.00000 0.00000 0.00120 D109 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D110 -0.00129 -0.00000 0.00000 0.00000 0.00000 -0.00129 D111 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D112 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D113 -3.13827 0.00000 0.00000 0.00000 0.00000 -3.13827 D114 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D115 0.00435 0.00000 0.00000 -0.00000 -0.00000 0.00435 D116 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D117 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D118 3.13423 0.00000 0.00000 0.00000 0.00000 3.13423 D119 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D120 -0.00298 0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12265 -0.00000 0.00000 -0.00000 -0.00000 3.12265 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13695 -0.00000 0.00000 0.00000 0.00000 -3.13695 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 0.000044 0.000004 NO Predicted change in Energy=-2.214681D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902559 8.103164 6.706897 2 9 0 -1.698139 11.030767 3.033313 3 9 0 2.321060 9.169924 -0.074332 4 8 0 1.177347 8.315346 4.492190 5 7 0 1.079663 11.286622 4.980820 6 7 0 2.365384 11.070323 5.325876 7 7 0 2.158746 13.024928 4.211952 8 7 0 -0.480471 7.326284 6.511767 9 7 0 3.576950 4.014943 12.028667 10 6 0 2.968333 12.140036 4.844481 11 6 0 0.977419 12.448242 4.315448 12 6 0 0.046908 10.313781 5.240814 13 6 0 0.063492 9.133608 4.239442 14 6 0 -1.258088 8.319199 4.395837 15 6 0 -1.262395 7.089512 3.487064 16 6 0 -1.427846 7.895333 5.824282 17 6 0 -2.170508 7.374877 8.072265 18 6 0 -0.877182 7.027858 7.795471 19 6 0 2.820675 4.525117 11.313127 20 6 0 0.069114 6.385339 8.712503 21 6 0 -0.209280 6.270938 10.078633 22 6 0 0.686435 5.660016 10.934121 23 6 0 1.889784 5.153198 10.432596 24 6 0 2.181270 5.264681 9.070397 25 6 0 1.275631 5.875344 8.223214 26 6 0 0.192691 9.629689 2.811837 27 6 0 1.221298 9.171734 1.994938 28 6 0 1.317615 9.628089 0.693559 29 6 0 0.423889 10.533472 0.153339 30 6 0 -0.604497 11.000355 0.960159 31 6 0 -0.698084 10.542384 2.259012 32 1 0 4.028998 12.289411 4.960865 33 1 0 0.037733 12.824084 3.946414 34 1 0 0.992102 7.854245 5.328244 35 1 0 -2.085124 8.974984 4.125259 36 1 0 -2.727341 7.232238 8.981989 37 1 0 -1.127410 6.672889 10.482563 38 1 0 0.464627 5.578247 11.988085 39 1 0 3.110515 4.872008 8.683989 40 1 0 1.494769 5.956431 7.169151 41 1 0 1.937717 8.464932 2.381630 42 1 0 0.534354 10.864934 -0.868190 43 1 0 -1.329098 11.713531 0.596342 44 1 0 -0.907565 10.831499 5.209361 45 1 0 0.199090 9.920991 6.243255 46 1 0 -0.411926 6.452170 3.721640 47 1 0 -2.177885 6.517980 3.627580 48 1 0 -1.197569 7.387335 2.442090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849402 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647104 4.215477 4.784507 0.000000 5 N 5.382549 3.402121 5.619256 3.012770 0.000000 6 N 6.201813 4.665793 5.725009 3.113899 1.348677 7 N 7.487678 4.499047 5.767117 4.818905 2.185701 8 N 2.551103 5.225472 7.390825 2.793796 4.523505 9 N 9.328388 12.568402 13.214903 9.002780 10.430048 10 C 7.364258 5.127062 5.782322 4.237923 2.077012 11 C 6.297059 3.288117 5.641180 4.141502 1.342585 12 C 3.966810 2.903844 5.893297 2.414969 1.442428 13 C 3.993445 2.856099 4.868940 1.405029 2.493534 14 C 2.844636 3.066384 5.789339 2.437343 3.822680 15 C 3.752992 3.991146 5.463772 2.909516 5.033117 16 C 1.731180 4.206365 7.104401 2.955995 4.301147 17 C 1.711879 6.243372 9.474356 4.990947 5.951671 18 C 2.538391 6.274982 8.760765 4.097607 5.467044 19 C 8.171608 11.458554 12.308455 7.974430 9.425878 20 C 3.975452 7.546945 9.488606 4.771179 6.242534 21 C 4.688220 8.631871 10.857690 6.108247 7.266784 22 C 6.059643 9.846518 11.669511 6.985002 8.200922 23 C 6.749050 10.107838 11.256803 6.767212 8.246031 24 C 6.283982 9.205647 9.944673 5.592352 7.362197 25 C 4.971888 7.896630 8.988684 4.459127 6.311374 26 C 5.204069 2.363748 3.615427 2.349602 2.869953 27 C 6.352212 3.613493 2.343365 2.640379 3.661735 28 C 7.503033 4.066538 1.344051 4.021513 4.603038 29 C 7.740851 3.611724 2.347415 4.930863 4.929690 30 C 6.833725 2.344130 3.602712 4.781159 4.368531 31 C 5.531110 1.355791 4.055043 3.669335 3.335043 32 H 8.283706 6.172498 6.164532 4.913733 3.115215 33 H 6.209080 2.657629 5.893460 4.682447 2.125889 34 H 4.138965 4.753356 5.717077 0.972583 3.451026 35 H 2.844842 2.359735 6.090076 3.348653 4.011425 36 H 2.442388 7.132659 10.547888 6.047975 6.851325 37 H 4.410499 8.649171 11.383109 6.625265 7.511783 38 H 6.753080 10.704927 12.721965 8.011749 9.059005 39 H 7.106780 9.642800 9.787926 5.758897 7.680175 40 H 4.915143 7.283454 7.967267 3.582089 5.776854 41 H 6.501313 4.497515 2.583741 2.248333 3.931155 42 H 8.764798 4.498138 2.587583 5.970553 5.889490 43 H 7.269760 2.557575 4.499266 5.745221 5.020760 44 H 3.696813 2.323768 6.411105 3.345477 2.051449 45 H 3.624870 3.890348 6.706621 2.569302 2.057693 46 H 4.223836 4.805381 5.409695 2.567286 5.213664 47 H 3.538383 4.576959 6.401364 3.903287 5.931511 48 H 4.648438 3.724877 4.678756 3.271748 5.180287 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850058 6.687987 0.000000 9 N 9.806818 12.012167 7.606827 0.000000 10 C 1.318929 1.355934 6.151935 10.862784 0.000000 11 C 2.201380 1.318640 5.760531 11.720573 2.082932 12 C 2.440272 3.587302 3.289163 9.910172 3.467998 13 C 3.198424 4.419640 2.953943 9.960780 4.224072 14 C 4.643620 5.818286 2.463277 10.008212 5.715130 15 C 5.691122 6.889037 3.133097 10.287430 6.726769 16 C 4.971676 6.463435 1.301527 8.865653 6.189014 17 C 6.463227 8.097378 2.300812 7.744388 7.715764 18 C 5.740615 7.617304 1.376347 6.843748 7.044905 19 C 8.882240 11.095567 6.465072 1.159408 9.992606 20 C 6.220223 8.288888 2.455740 5.377791 7.515557 21 C 7.228534 9.254289 3.729588 4.819511 8.481738 22 C 7.971368 10.079543 4.867785 3.501338 9.180492 23 C 7.830527 10.036577 5.070829 2.586425 9.011448 24 C 6.910920 9.155677 4.228671 3.501589 8.108535 25 C 6.047308 8.245403 2.849241 4.820646 7.316245 26 C 3.621659 4.165735 4.410023 11.310549 4.258835 27 C 4.001090 4.543244 5.167539 11.524639 4.470217 28 C 4.963489 4.962370 6.510221 12.848995 5.124930 29 C 5.550923 5.068473 7.178686 13.908861 5.573334 30 C 5.280585 4.723195 6.658419 13.740173 5.399255 31 C 4.366831 4.258929 5.336345 12.503181 4.762326 32 H 2.094521 2.144691 6.882823 10.891510 1.077437 33 H 3.224369 2.146985 6.088956 12.467953 3.140519 34 H 3.497009 5.416930 1.961617 8.143546 4.744209 35 H 5.063492 5.866856 3.314897 10.914437 6.006019 36 H 7.350776 8.954460 3.340548 7.705667 8.581733 37 H 7.624202 9.511455 4.075865 5.620152 8.857357 38 H 8.840860 10.899144 5.825710 3.483119 10.017819 39 H 7.088812 9.347464 4.861810 3.484106 8.221087 40 H 5.505227 7.690874 2.492032 5.632029 6.768490 41 H 3.954687 4.918587 4.919572 10.749642 4.542488 42 H 6.462299 5.754309 8.247162 14.916724 6.339144 43 H 6.035844 5.192057 7.413526 14.629956 6.057764 44 H 3.283719 3.899772 3.763669 10.633872 4.107066 45 H 2.618278 4.195339 2.695627 8.930975 3.814372 46 H 5.622665 7.074596 2.924650 9.531941 6.711090 47 H 6.652017 7.841443 3.442834 10.486257 7.718285 48 H 5.880073 6.795566 4.132823 11.228157 6.761241 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439162 1.547846 0.000000 14 C 4.696056 2.528904 1.560223 0.000000 15 C 5.866768 3.896899 2.549975 1.529057 0.000000 16 C 5.365711 2.892097 2.503823 1.499645 2.477762 17 C 7.054229 4.644482 4.772255 3.903893 4.682966 18 C 6.703034 4.263509 4.238442 3.656524 4.326033 19 C 10.730377 8.836029 8.881287 8.881456 9.192107 20 C 7.544395 5.242688 5.249884 4.912727 5.438197 21 C 8.531215 6.309890 6.508873 6.131031 6.725168 22 C 9.485331 7.381076 7.567868 7.321311 7.829435 23 C 9.563972 7.548669 7.585127 7.508337 7.869304 24 C 8.698410 6.686899 6.541537 6.558260 6.808997 25 C 7.652617 5.486729 5.287344 5.200094 5.508802 26 C 3.289511 2.527679 1.516853 2.516187 3.004280 27 C 4.022405 3.635818 2.525820 3.555065 3.568027 28 C 4.602942 4.770995 3.793498 4.696201 4.572143 29 C 4.614746 5.106150 4.334252 5.072557 5.081155 30 C 3.982060 4.384030 3.832056 4.406774 4.702422 31 C 3.266272 3.081949 2.546910 3.134035 3.707948 32 H 3.123128 4.454047 5.119061 6.635896 7.563721 33 H 1.077244 2.824390 3.702181 4.709047 5.898021 34 H 4.704336 2.636353 1.919525 2.479702 3.009571 35 H 4.634529 2.753616 2.157487 1.089612 2.153875 36 H 7.918872 5.584689 5.822002 4.936900 5.688641 37 H 8.707371 6.489303 6.815420 6.306794 7.009194 38 H 10.311602 8.253814 8.534809 8.253654 8.805333 39 H 9.001864 7.131202 6.870195 7.025387 7.144767 40 H 7.110195 4.980089 4.552604 4.566418 4.737467 41 H 4.530847 3.894654 2.722372 3.780401 3.654378 42 H 5.438131 6.153153 5.413603 6.115847 6.037412 43 H 4.437519 5.042203 4.676269 5.095360 5.453648 44 H 2.639338 1.086296 2.183238 2.663895 4.134570 45 H 3.272497 1.087351 2.157226 2.846412 4.213051 46 H 6.183507 4.174979 2.772047 2.157853 1.088361 47 H 6.752563 4.686185 3.498521 2.163477 1.088354 48 H 5.818317 4.236232 2.805391 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715938 6.598198 5.684343 0.000000 20 C 3.586474 2.530809 1.466033 4.218383 0.000000 21 C 4.714135 3.015063 2.496367 3.708435 1.398893 22 C 5.964670 4.392391 3.763910 2.446757 2.417182 23 C 6.305754 5.195478 4.257332 1.427017 2.791367 24 C 5.521169 4.938336 3.753446 2.446555 2.417678 25 C 4.140534 3.761284 2.479084 3.709155 1.398279 26 C 3.835224 6.192010 5.722828 10.258405 6.734904 27 C 4.828150 7.187972 6.530391 10.534595 7.363233 28 C 6.071599 8.466952 7.874992 11.877488 8.739430 29 C 6.522905 8.911622 8.507896 12.899061 9.517991 30 C 5.829130 8.135019 7.910536 12.682447 9.047152 31 C 4.500064 6.781964 6.560209 11.426555 7.714736 32 H 7.059076 8.501020 7.732370 10.104234 8.038255 33 H 5.474203 7.182816 7.017732 11.440546 8.010870 34 H 2.470605 4.214445 3.203802 7.088412 3.802998 35 H 2.117625 4.259869 4.326763 9.774130 5.691204 36 H 3.478434 1.076107 2.207416 6.598726 2.934283 37 H 4.825373 2.718525 2.721963 4.570572 2.155799 38 H 6.851483 5.050293 4.634634 2.667511 3.396655 39 H 6.157527 5.876033 4.619402 2.667716 3.397220 40 H 3.756287 4.032599 2.677010 4.580308 2.144386 41 H 4.848020 7.102750 6.268852 9.801703 6.920717 42 H 7.580100 9.971384 9.579906 13.921386 10.586448 43 H 6.474546 8.684545 8.601583 13.555198 9.809011 44 H 3.044649 4.662561 4.599627 9.535522 5.744061 45 H 2.631681 3.929754 3.455134 7.854410 4.314500 46 H 2.745162 4.782461 4.140528 8.473128 5.014437 47 H 2.699103 4.526539 4.395807 9.382150 5.560849 48 H 3.427872 5.713636 5.374994 10.150560 6.475072 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782773 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015554 9.053926 8.999725 7.885259 6.674643 27 C 8.706739 9.619108 9.369609 8.139332 7.047025 28 C 10.083724 11.000596 10.733166 9.484547 8.413119 29 C 10.820423 11.834051 11.694413 10.505354 9.356629 30 C 10.279599 11.387083 11.407793 10.316706 9.085846 31 C 8.923600 10.050469 10.126591 9.085141 7.826143 32 H 8.965298 9.528977 9.243463 8.345609 7.704817 33 H 8.978244 10.028597 10.214849 9.380540 8.252782 34 H 5.149405 6.027763 5.844304 4.703580 3.518137 35 H 6.802449 8.064190 8.377854 7.511514 6.139681 36 H 2.909872 4.235159 5.267305 5.289003 4.294262 37 H 1.080596 2.125994 3.378671 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399719 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136478 1.079651 41 H 8.286558 9.087264 8.705626 7.418930 6.424050 42 H 11.894987 12.899955 12.734554 11.526086 10.397073 43 H 10.990435 12.148132 12.253614 11.212491 9.951795 44 H 6.707915 7.877687 8.206731 7.445667 6.197832 45 H 5.310346 6.355913 6.568170 5.796808 4.631029 46 H 6.362803 7.338514 7.212636 6.061682 4.841977 47 H 6.749261 7.894681 8.044675 7.085002 5.784429 48 H 7.780735 8.868354 8.852756 7.736709 6.467166 26 27 28 29 30 26 C 0.000000 27 C 1.391072 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390003 2.373276 2.711019 2.385951 1.380404 32 H 5.139037 5.138075 5.713505 6.260386 6.255925 33 H 3.393441 4.306825 4.736407 4.447857 3.557551 34 H 3.181755 3.591551 4.973207 5.854978 5.614919 35 H 2.709641 3.938198 4.876653 4.949766 4.038842 36 H 7.234993 8.256651 9.528895 9.938484 9.113448 37 H 8.326186 9.154258 10.513608 11.135686 10.472659 38 H 10.034523 10.646534 12.028929 12.830320 12.335211 39 H 8.101320 8.173138 9.470046 10.584995 10.536389 40 H 5.845889 6.097987 7.446190 8.444981 8.270410 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140641 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898798 4.197546 5.176108 5.236883 4.263342 45 H 3.443766 4.433339 5.668864 6.124765 5.451779 46 H 3.360048 3.611779 4.716678 5.485288 5.324363 47 H 3.995972 4.611114 5.522660 5.913015 5.448152 48 H 2.664148 3.038905 3.795325 4.214936 3.949907 31 32 33 34 35 31 C 0.000000 32 H 5.718166 0.000000 33 H 2.931707 4.152732 0.000000 34 H 4.416221 5.387802 5.245911 0.000000 35 H 2.804194 7.004724 4.399328 3.488918 0.000000 36 H 7.763593 9.348398 8.016944 5.250809 5.199753 37 H 9.098577 9.413980 9.050747 5.696923 6.828775 38 H 10.984052 10.350183 10.832953 7.057753 8.936615 39 H 9.377575 8.350038 9.753057 4.964114 8.038102 40 H 7.067463 7.169762 7.724872 2.691340 5.585031 41 H 3.358316 5.064835 5.006066 3.154308 4.414028 42 H 3.376734 6.944030 5.221619 6.904316 5.947109 43 H 2.129375 6.934688 3.784777 6.532455 4.530395 44 H 2.971873 5.153340 2.541461 3.533682 2.451239 45 H 4.131010 4.682108 3.705330 2.395319 3.255529 46 H 4.353276 7.438472 6.391714 2.553093 3.054028 47 H 4.500957 8.579770 6.691604 3.837536 2.508616 48 H 3.199583 7.595497 5.774704 3.652746 2.478193 36 37 38 39 40 36 H 0.000000 37 H 2.263708 0.000000 38 H 4.686252 2.449371 0.000000 39 H 6.303971 4.943486 4.291451 0.000000 40 H 4.768677 4.285771 4.942301 2.466038 0.000000 41 H 8.176003 8.844859 10.138388 7.348760 5.423019 42 H 10.993687 12.213693 13.900997 11.567017 9.466501 43 H 9.610211 11.098925 13.062579 11.485932 9.182606 44 H 5.522588 6.719303 8.685083 7.983329 5.777393 45 H 4.826391 5.502863 7.206455 6.318687 4.272447 46 H 5.800080 6.802258 8.358600 6.287241 3.970714 47 H 5.429712 6.936735 8.818391 7.499578 5.132879 48 H 6.718224 8.072457 9.857064 7.990479 5.625058 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517424 0.000000 44 H 4.657502 6.246349 4.715466 0.000000 45 H 4.478289 7.181649 6.118512 1.767102 0.000000 46 H 3.371595 6.436961 6.187941 4.651611 4.331812 47 H 4.720295 6.816464 6.074750 4.766779 4.906348 48 H 3.315854 5.104037 4.705322 4.427658 4.776916 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389122 0.0704131 0.0657429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6405957586 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6007439168 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= 0.000007 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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1640. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2109 332. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1640. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 1301 829. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000069 0.000005648 0.000002180 2 9 0.000002883 0.000004220 0.000002026 3 9 -0.000002717 -0.000002402 -0.000001242 4 8 -0.000000999 -0.000001342 -0.000000738 5 7 0.000004676 -0.000001193 0.000000230 6 7 0.000004540 -0.000003762 -0.000001032 7 7 0.000007414 -0.000002966 -0.000000249 8 7 -0.000001464 0.000001236 0.000000317 9 7 -0.000003581 -0.000007441 -0.000003273 10 6 0.000006205 -0.000004632 -0.000000971 11 6 0.000006398 -0.000001093 0.000000346 12 6 0.000003138 0.000000652 0.000000645 13 6 0.000000156 0.000000713 0.000000341 14 6 -0.000001105 0.000003196 0.000001026 15 6 -0.000004028 0.000003333 0.000000760 16 6 -0.000000835 0.000003200 0.000001127 17 6 -0.000000223 0.000003953 0.000001470 18 6 -0.000001067 0.000001744 0.000000578 19 6 -0.000003234 -0.000005879 -0.000002657 20 6 -0.000001632 -0.000000248 -0.000000366 21 6 -0.000000872 -0.000000045 -0.000000127 22 6 -0.000001433 -0.000001895 -0.000000853 23 6 -0.000002628 -0.000003989 -0.000001872 24 6 -0.000003374 -0.000004192 -0.000002036 25 6 -0.000002975 -0.000002308 -0.000001260 26 6 0.000000151 0.000000852 0.000000398 27 6 -0.000001270 -0.000000832 -0.000000486 28 6 -0.000001338 -0.000000695 -0.000000468 29 6 -0.000000057 0.000000998 0.000000417 30 6 0.000001367 0.000002743 0.000001212 31 6 0.000001442 0.000002660 0.000001205 32 1 0.000006556 -0.000006669 -0.000001760 33 1 0.000006832 0.000000911 0.000001182 34 1 -0.000001313 -0.000001215 -0.000000546 35 1 -0.000000120 0.000004754 0.000001800 36 1 0.000000098 0.000004832 0.000001844 37 1 0.000000147 0.000001507 0.000000609 38 1 -0.000000797 -0.000001722 -0.000000769 39 1 -0.000004424 -0.000005801 -0.000002778 40 1 -0.000003489 -0.000002499 -0.000001400 41 1 -0.000002269 -0.000002268 -0.000001144 42 1 -0.000000178 0.000001064 0.000000391 43 1 0.000002427 0.000004144 0.000001892 44 1 0.000004051 0.000002350 0.000001388 45 1 0.000003080 0.000000075 0.000000413 46 1 -0.000005014 0.000001768 0.000000065 47 1 -0.000004971 0.000005024 0.000001327 48 1 -0.000004225 0.000003510 0.000000840 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007441 RMS 0.000002781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000148 RMS 0.000000037 Search for a local minimum. Step number 175 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 175 DE= -3.68D-11 DEPred=-2.21D-11 R= 1.66D+00 Trust test= 1.66D+00 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-3.16659823D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18302831D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003654 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 -0.00000 0.00000 0.00000 0.00000 3.27146 R2 3.23498 0.00000 0.00000 -0.00000 -0.00000 3.23498 R3 2.56207 -0.00000 0.00000 -0.00000 -0.00000 2.56207 R4 2.53989 -0.00000 0.00000 -0.00000 -0.00000 2.53989 R5 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R6 1.83791 0.00000 0.00000 0.00000 0.00000 1.83791 R7 2.54863 -0.00000 0.00000 -0.00000 -0.00000 2.54863 R8 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R9 2.72579 0.00000 0.00000 0.00000 0.00000 2.72579 R10 2.49241 0.00000 0.00000 0.00000 0.00000 2.49241 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49187 0.00000 0.00000 0.00000 0.00000 2.49187 R13 2.45953 0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60092 -0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19096 0.00000 0.00000 0.00000 0.00000 2.19096 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05480 -0.00000 0.00000 -0.00000 -0.00000 2.05480 R21 2.94839 -0.00000 0.00000 -0.00000 -0.00000 2.94839 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 -0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05907 0.00000 0.00000 0.00000 0.00000 2.05907 R26 2.05670 0.00000 0.00000 0.00000 0.00000 2.05670 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58397 -0.00000 0.00000 -0.00000 -0.00000 2.58397 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 -0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69667 0.00000 0.00000 -0.00000 -0.00000 2.69667 R33 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R34 2.64236 -0.00000 0.00000 -0.00000 -0.00000 2.64236 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64087 0.00000 0.00000 -0.00000 -0.00000 2.64087 R40 2.61221 0.00000 0.00000 0.00000 0.00000 2.61221 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62874 -0.00000 0.00000 -0.00000 -0.00000 2.62874 R44 2.62672 -0.00000 0.00000 -0.00000 -0.00000 2.62672 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 -0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 -0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85433 0.00000 0.00000 -0.00000 -0.00000 1.85433 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12737 -0.00000 0.00000 -0.00000 -0.00000 2.12737 A5 2.23743 0.00000 0.00000 0.00000 0.00000 2.23743 A6 1.78478 0.00000 0.00000 0.00000 0.00000 1.78478 A7 1.78531 -0.00000 0.00000 -0.00000 -0.00000 1.78531 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01154 -0.00000 0.00000 -0.00000 -0.00000 2.01154 A10 2.12122 0.00000 0.00000 -0.00000 -0.00000 2.12122 A11 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13894 0.00000 0.00000 0.00000 0.00000 2.13894 A14 2.21680 -0.00000 0.00000 -0.00000 -0.00000 2.21680 A15 1.97138 -0.00000 0.00000 -0.00000 -0.00000 1.97138 A16 1.87805 0.00000 0.00000 -0.00000 -0.00000 1.87805 A17 1.88557 0.00000 0.00000 0.00000 0.00000 1.88557 A18 1.93271 0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.89600 0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89846 -0.00000 0.00000 -0.00000 -0.00000 1.89845 A21 1.91363 -0.00000 0.00000 0.00000 0.00000 1.91363 A22 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A23 1.86737 0.00000 0.00000 -0.00000 -0.00000 1.86737 A24 1.90082 0.00000 0.00000 0.00000 0.00000 1.90082 A25 1.93953 -0.00000 0.00000 -0.00000 -0.00000 1.93953 A26 1.91474 -0.00000 0.00000 -0.00000 -0.00000 1.91474 A27 1.94185 -0.00000 0.00000 0.00000 0.00000 1.94185 A28 1.91654 0.00000 0.00000 0.00000 0.00000 1.91654 A29 1.87955 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91611 -0.00000 0.00000 -0.00000 -0.00000 1.91611 A31 1.91165 -0.00000 0.00000 -0.00000 -0.00000 1.91165 A32 1.89729 -0.00000 0.00000 -0.00000 -0.00000 1.89729 A33 1.91840 -0.00000 0.00000 -0.00000 -0.00000 1.91840 A34 1.92619 -0.00000 0.00000 0.00000 0.00000 1.92619 A35 1.92875 -0.00000 0.00000 -0.00000 -0.00000 1.92875 A36 1.89860 0.00000 0.00000 0.00000 0.00000 1.89860 A37 1.89715 0.00000 0.00000 0.00000 0.00000 1.89715 A38 1.89412 0.00000 0.00000 -0.00000 -0.00000 1.89412 A39 1.98586 0.00000 0.00000 -0.00000 -0.00000 1.98586 A40 2.15092 -0.00000 0.00000 -0.00000 -0.00000 2.15092 A41 2.14637 0.00000 0.00000 0.00000 0.00000 2.14637 A42 1.92942 0.00000 0.00000 0.00000 0.00000 1.92942 A43 2.10526 -0.00000 0.00000 -0.00000 -0.00000 2.10526 A44 2.24838 0.00000 0.00000 0.00000 0.00000 2.24839 A45 1.98931 -0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08563 -0.00000 0.00000 0.00000 0.00000 2.08563 A47 2.20822 0.00000 0.00000 0.00000 0.00000 2.20822 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.09200 -0.00000 0.00000 0.00000 0.00000 2.09200 A50 2.07558 -0.00000 0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09869 -0.00000 0.00000 0.00000 0.00000 2.09869 A53 2.07607 -0.00000 0.00000 -0.00000 -0.00000 2.07607 A54 2.08995 -0.00000 0.00000 0.00000 0.00000 2.08995 A55 2.09985 0.00000 0.00000 -0.00000 -0.00000 2.09985 A56 2.09336 0.00000 0.00000 -0.00000 -0.00000 2.09336 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09498 0.00000 0.00000 0.00000 0.00000 2.09498 A59 2.09444 -0.00000 0.00000 -0.00000 -0.00000 2.09444 A60 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A61 2.09333 -0.00000 0.00000 0.00000 0.00000 2.09333 A62 2.10009 -0.00000 0.00000 -0.00000 -0.00000 2.10009 A63 2.10828 0.00000 0.00000 0.00000 0.00000 2.10828 A64 2.08217 -0.00000 0.00000 0.00000 0.00000 2.08217 A65 2.09272 -0.00000 0.00000 -0.00000 -0.00000 2.09272 A66 2.10367 0.00000 0.00000 -0.00000 -0.00000 2.10367 A67 2.13468 -0.00000 0.00000 -0.00000 -0.00000 2.13468 A68 2.04482 0.00000 0.00000 0.00000 0.00000 2.04482 A69 2.08939 -0.00000 0.00000 -0.00000 -0.00000 2.08939 A70 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A71 2.10338 0.00000 0.00000 -0.00000 -0.00000 2.10338 A72 2.06839 -0.00000 0.00000 -0.00000 -0.00000 2.06839 A73 2.07459 0.00000 0.00000 0.00000 0.00000 2.07459 A74 2.14020 -0.00000 0.00000 -0.00000 -0.00000 2.14020 A75 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 A76 2.09992 -0.00000 0.00000 0.00000 0.00000 2.09992 A77 2.12063 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-0.00000 -0.00818 D11 -3.13728 -0.00000 0.00000 -0.00000 -0.00000 -3.13728 D12 -3.07202 -0.00000 0.00000 -0.00000 -0.00000 -3.07202 D13 0.08207 0.00000 0.00000 0.00000 0.00000 0.08207 D14 -1.34770 0.00000 0.00000 0.00001 0.00001 -1.34769 D15 2.79690 0.00000 0.00000 0.00001 0.00001 2.79691 D16 0.74991 0.00000 0.00000 0.00001 0.00001 0.74991 D17 1.70769 0.00000 0.00000 0.00000 0.00000 1.70769 D18 -0.43090 -0.00000 0.00000 0.00001 0.00001 -0.43089 D19 -2.47789 -0.00000 0.00000 0.00001 0.00001 -2.47788 D20 -0.00287 -0.00000 0.00000 -0.00000 -0.00000 -0.00287 D21 3.13049 -0.00000 0.00000 -0.00000 -0.00000 3.13049 D22 -0.00180 0.00000 0.00000 0.00000 0.00000 -0.00180 D23 -3.13501 -0.00000 0.00000 -0.00000 -0.00000 -3.13501 D24 0.00589 0.00000 0.00000 0.00000 0.00000 0.00589 D25 3.13429 -0.00000 0.00000 -0.00000 -0.00000 3.13429 D26 -0.00628 0.00000 0.00000 -0.00000 -0.00000 -0.00628 D27 -3.13869 0.00000 0.00000 0.00001 0.00001 -3.13868 D28 0.01062 0.00000 0.00000 0.00000 0.00000 0.01062 D29 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-0.00000 -0.00000 3.14144 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12265 0.00000 0.00000 0.00000 0.00000 3.12265 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 0.00000 0.00000 0.00000 0.00000 -0.01617 D124 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 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 0.000037 0.000004 NO Predicted change in Energy=-1.597496D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902574 8.103133 6.706888 2 9 0 -1.698131 11.030780 3.033325 3 9 0 2.321039 9.169911 -0.074343 4 8 0 1.177340 8.315334 4.492182 5 7 0 1.079684 11.286610 4.980817 6 7 0 2.365406 11.070296 5.325860 7 7 0 2.158778 13.024909 4.211948 8 7 0 -0.480472 7.326294 6.511772 9 7 0 3.576963 4.014985 12.028682 10 6 0 2.968361 12.140006 4.844466 11 6 0 0.977446 12.448233 4.315450 12 6 0 0.046921 10.313778 5.240815 13 6 0 0.063490 9.133606 4.239442 14 6 0 -1.258095 8.319207 4.395840 15 6 0 -1.262417 7.089525 3.487061 16 6 0 -1.427850 7.895335 5.824283 17 6 0 -2.170523 7.374845 8.072255 18 6 0 -0.877188 7.027850 7.795470 19 6 0 2.820684 4.525149 11.313139 20 6 0 0.069111 6.385340 8.712505 21 6 0 -0.209310 6.270888 10.078625 22 6 0 0.686409 5.659976 10.934117 23 6 0 1.889789 5.153219 10.432604 24 6 0 2.181302 5.264752 9.070415 25 6 0 1.275659 5.875404 8.223230 26 6 0 0.192687 9.629688 2.811837 27 6 0 1.221286 9.171727 1.994932 28 6 0 1.317601 9.628083 0.693554 29 6 0 0.423880 10.533475 0.153340 30 6 0 -0.604499 11.000364 0.960165 31 6 0 -0.698083 10.542391 2.259018 32 1 0 4.029029 12.289369 4.960841 33 1 0 0.037761 12.824088 3.946425 34 1 0 0.992099 7.854239 5.328241 35 1 0 -2.085127 8.974999 4.125270 36 1 0 -2.727361 7.232192 8.981974 37 1 0 -1.127465 6.672790 10.482546 38 1 0 0.464579 5.578168 11.988073 39 1 0 3.110570 4.872126 8.684017 40 1 0 1.494818 5.956529 7.169174 41 1 0 1.937701 8.464918 2.381620 42 1 0 0.534342 10.864937 -0.868189 43 1 0 -1.329096 11.713546 0.596353 44 1 0 -0.907547 10.831505 5.209366 45 1 0 0.199103 9.920986 6.243255 46 1 0 -0.411948 6.452177 3.721626 47 1 0 -2.177908 6.517997 3.627583 48 1 0 -1.197600 7.387353 2.442088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849419 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647113 4.215477 4.784506 0.000000 5 N 5.382585 3.402121 5.619254 3.012770 0.000000 6 N 6.201847 4.665791 5.724999 3.113894 1.348676 7 N 7.487715 4.499049 5.767115 4.818905 2.185701 8 N 2.551103 5.225466 7.390825 2.793794 4.523495 9 N 9.328389 12.568390 13.214909 9.002779 10.430021 10 C 7.364294 5.127061 5.782315 4.237921 2.077012 11 C 6.297096 3.288119 5.641180 4.141503 1.342585 12 C 3.966843 2.903843 5.893296 2.414970 1.442428 13 C 3.993458 2.856098 4.868940 1.405029 2.493534 14 C 2.844634 3.066383 5.789338 2.437343 3.822680 15 C 3.752973 3.991142 5.463768 2.909517 5.033117 16 C 1.731180 4.206366 7.104400 2.955996 4.301152 17 C 1.711879 6.243383 9.474357 4.990955 5.951700 18 C 2.538391 6.274983 8.760767 4.097611 5.467052 19 C 8.171609 11.458544 12.308461 7.974430 9.425855 20 C 3.975452 7.546942 9.488609 4.771182 6.242531 21 C 4.688219 8.631883 10.857705 6.108266 7.266816 22 C 6.059643 9.846526 11.669526 6.985017 8.200942 23 C 6.749052 10.107830 11.256808 6.767213 8.246013 24 C 6.283985 9.205625 9.944667 5.592335 7.362143 25 C 4.971891 7.896609 8.988676 4.459108 6.311322 26 C 5.204078 2.363748 3.615427 2.349601 2.869952 27 C 6.352216 3.613493 2.343365 2.640378 3.661733 28 C 7.503036 4.066538 1.344051 4.021512 4.603036 29 C 7.740856 3.611725 2.347415 4.930862 4.929688 30 C 6.833734 2.344130 3.602713 4.781159 4.368529 31 C 5.531122 1.355791 4.055043 3.669335 3.335042 32 H 8.283741 6.172497 6.164521 4.913728 3.115215 33 H 6.209117 2.657635 5.893466 4.682452 2.125890 34 H 4.138973 4.753355 5.717078 0.972583 3.451020 35 H 2.844842 2.359734 6.090076 3.348653 4.011425 36 H 2.442387 7.132672 10.547889 6.047985 6.851361 37 H 4.410498 8.649199 11.383133 6.625296 7.511849 38 H 6.753079 10.704943 12.721986 8.011772 9.059045 39 H 7.106782 9.642767 9.787910 5.758867 7.680091 40 H 4.915148 7.283419 7.967246 3.582044 5.776764 41 H 6.501315 4.497515 2.583741 2.248332 3.931153 42 H 8.764801 4.498138 2.587584 5.970552 5.889488 43 H 7.269770 2.557575 4.499266 5.745220 5.020759 44 H 3.696852 2.323765 6.411103 3.345478 2.051449 45 H 3.624906 3.890346 6.706622 2.569305 2.057693 46 H 4.223821 4.805375 5.409684 2.567284 5.213661 47 H 3.538350 4.576958 6.401362 3.903286 5.931511 48 H 4.648419 3.724870 4.678756 3.271754 5.180286 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850048 6.687977 0.000000 9 N 9.806789 12.012132 7.606829 0.000000 10 C 1.318929 1.355934 6.151925 10.862749 0.000000 11 C 2.201379 1.318640 5.760522 11.720542 2.082932 12 C 2.440272 3.587302 3.289154 9.910153 3.467998 13 C 3.198420 4.419641 2.953939 9.960775 4.224070 14 C 4.643617 5.818287 2.463278 10.008216 5.715128 15 C 5.691118 6.889036 3.133109 10.287452 6.726766 16 C 4.971679 6.463440 1.301527 8.865654 6.189018 17 C 6.463258 8.097409 2.300812 7.744389 7.715796 18 C 5.740624 7.617312 1.376348 6.843749 7.044914 19 C 8.882215 11.095537 6.465073 1.159408 9.992576 20 C 6.220221 8.288884 2.455740 5.377792 7.515554 21 C 7.228573 9.254326 3.729591 4.819511 8.481778 22 C 7.971395 10.079566 4.867788 3.501338 9.180519 23 C 7.830508 10.036554 5.070830 2.586425 9.011426 24 C 6.910857 9.155613 4.228670 3.501590 8.108466 25 C 6.047248 8.245344 2.849239 4.820646 7.316182 26 C 3.621653 4.165735 4.410021 11.310546 4.258831 27 C 4.001081 4.543243 5.167538 11.524640 4.470212 28 C 4.963480 4.962369 6.510220 12.848997 5.124923 29 C 5.550915 5.068472 7.178685 13.908860 5.573328 30 C 5.280579 4.723195 6.658416 13.740168 5.399251 31 C 4.366825 4.258930 5.336342 12.503175 4.762323 32 H 2.094521 2.144691 6.882812 10.891473 1.077437 33 H 3.224369 2.146985 6.088949 12.467923 3.140519 34 H 3.496999 5.416925 1.961616 8.143544 4.744201 35 H 5.063489 5.866857 3.314896 10.914437 6.006017 36 H 7.350816 8.954500 3.340548 7.705670 8.581774 37 H 7.624279 9.511531 4.075870 5.620152 8.857437 38 H 8.840911 10.899192 5.825713 3.483120 10.017872 39 H 7.088710 9.347362 4.861808 3.484106 8.220976 40 H 5.505120 7.690775 2.492029 5.632028 6.768381 41 H 3.954678 4.918587 4.919572 10.749646 4.542482 42 H 6.462291 5.754308 8.247161 14.916724 6.339138 43 H 6.035839 5.192058 7.413523 14.629949 6.057761 44 H 3.283720 3.899771 3.763662 10.633854 4.107066 45 H 2.618281 4.195340 2.695617 8.930954 3.814374 46 H 5.622658 7.074592 2.924669 9.531972 6.711084 47 H 6.652013 7.841443 3.442845 10.486280 7.718282 48 H 5.880070 6.795566 4.132835 11.228183 6.761239 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439164 1.547847 0.000000 14 C 4.696058 2.528905 1.560222 0.000000 15 C 5.866768 3.896900 2.549975 1.529058 0.000000 16 C 5.365716 2.892102 2.503824 1.499645 2.477762 17 C 7.054258 4.644507 4.772265 3.903892 4.682955 18 C 6.703041 4.263516 4.238445 3.656525 4.326036 19 C 10.730351 8.836012 8.881283 8.881460 9.192129 20 C 7.544391 5.242685 5.249885 4.912729 5.438207 21 C 8.531247 6.309915 6.508889 6.131036 6.725170 22 C 9.485351 7.381091 7.567880 7.321316 7.829442 23 C 9.563952 7.548656 7.585124 7.508340 7.869323 24 C 8.698354 6.686860 6.541518 6.558262 6.809026 25 C 7.652565 5.486689 5.287324 5.200095 5.508830 26 C 3.289513 2.527678 1.516853 2.516186 3.004278 27 C 4.022406 3.635817 2.525820 3.555064 3.568024 28 C 4.602943 4.770995 3.793498 4.696200 4.572139 29 C 4.614748 5.106149 4.334252 5.072556 5.081150 30 C 3.982061 4.384029 3.832056 4.406773 4.702417 31 C 3.266273 3.081948 2.546910 3.134034 3.707944 32 H 3.123128 4.454047 5.119058 6.635894 7.563717 33 H 1.077244 2.824390 3.702186 4.709051 5.898024 34 H 4.704332 2.636349 1.919525 2.479705 3.009580 35 H 4.634531 2.753615 2.157486 1.089612 2.153875 36 H 7.918909 5.584719 5.822013 4.936899 5.688627 37 H 8.707438 6.489355 6.815449 6.306802 7.009186 38 H 10.311642 8.253844 8.534828 8.253660 8.805334 39 H 9.001778 7.131141 6.870164 7.025387 7.144804 40 H 7.110108 4.980020 4.552565 4.566416 4.737507 41 H 4.530849 3.894654 2.722372 3.780400 3.654376 42 H 5.438132 6.153152 5.413603 6.115846 6.037407 43 H 4.437520 5.042202 4.676269 5.095359 5.453643 44 H 2.639337 1.086296 2.183238 2.663896 4.134571 45 H 3.272496 1.087351 2.157227 2.846412 4.213053 46 H 6.183505 4.174980 2.772045 2.157853 1.088361 47 H 6.752564 4.686186 3.498521 2.163478 1.088354 48 H 5.818318 4.236233 2.805392 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715940 6.598200 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714137 3.015061 2.496367 3.708435 1.398893 22 C 5.964672 4.392389 3.763910 2.446757 2.417182 23 C 6.305755 5.195479 4.257333 1.427017 2.791368 24 C 5.521170 4.938339 3.753447 2.446555 2.417678 25 C 4.140534 3.761287 2.479084 3.709155 1.398278 26 C 3.835225 6.192017 5.722830 10.258402 6.734905 27 C 4.828150 7.187977 6.530394 10.534597 7.363236 28 C 6.071598 8.466955 7.874994 11.877491 8.739433 29 C 6.522904 8.911626 8.507898 12.899060 9.517992 30 C 5.829130 8.135026 7.910538 12.682443 9.047152 31 C 4.500065 6.781973 6.560212 11.426549 7.714736 32 H 7.059079 8.501052 7.732378 10.104202 8.038252 33 H 5.474210 7.182843 7.017738 11.440521 8.010865 34 H 2.470607 4.214453 3.203806 7.088411 3.803001 35 H 2.117625 4.259869 4.326763 9.774130 5.691204 36 H 3.478433 1.076107 2.207416 6.598728 2.934284 37 H 4.825377 2.718521 2.721964 4.570572 2.155799 38 H 6.851485 5.050291 4.634634 2.667511 3.396655 39 H 6.157526 5.876036 4.619403 2.667716 3.397221 40 H 3.756286 4.032605 2.677011 4.580307 2.144386 41 H 4.848019 7.102753 6.268855 9.801708 6.920721 42 H 7.580100 9.971388 9.579908 13.921387 10.586449 43 H 6.474546 8.684552 8.601585 13.555192 9.809010 44 H 3.044656 4.662589 4.599635 9.535506 5.744059 45 H 2.631687 3.929784 3.455142 7.854391 4.314497 46 H 2.745164 4.782454 4.140537 8.473159 5.014454 47 H 2.699100 4.526517 4.395805 9.382171 5.560856 48 H 3.427872 5.713625 5.374998 10.150584 6.475083 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421629 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015569 9.053938 8.999723 7.885243 6.674627 27 C 8.706754 9.619122 9.369611 8.139321 7.047013 28 C 10.083739 11.000609 10.733169 9.484537 8.413107 29 C 10.820437 11.834063 11.694414 10.505342 9.356616 30 C 10.279612 11.387093 11.407790 10.316690 9.085830 31 C 8.923614 10.050479 10.126587 9.085123 7.826126 32 H 8.965342 9.529007 9.243439 8.345535 7.704750 33 H 8.978271 10.028613 10.214830 9.380490 8.252736 34 H 5.149421 6.027776 5.844304 4.703565 3.518118 35 H 6.802451 8.064192 8.377854 7.511512 6.139678 36 H 2.909867 4.235156 5.267308 5.289009 4.294267 37 H 1.080595 2.125993 3.378670 3.863240 3.393426 38 H 2.140088 1.080150 2.152042 3.399719 3.862673 39 H 3.863039 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286574 9.087279 8.705630 7.418921 6.424040 42 H 11.895000 12.899967 12.734555 11.526075 10.397061 43 H 10.990448 12.148141 12.253610 11.212474 9.951779 44 H 6.707939 7.877701 8.206719 7.445631 6.197797 45 H 5.310374 6.355930 6.568155 5.796763 4.630982 46 H 6.362810 7.338528 7.212663 6.061722 4.842016 47 H 6.749250 7.894678 8.044694 7.085038 5.784463 48 H 7.780739 8.868363 8.852778 7.736739 6.467193 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425216 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390002 2.373276 2.711019 2.385951 1.380404 32 H 5.139031 5.138066 5.713495 6.260378 6.255919 33 H 3.393447 4.306831 4.736413 4.447864 3.557558 34 H 3.181755 3.591552 4.973208 5.854978 5.614919 35 H 2.709641 3.938198 4.876654 4.949766 4.038842 36 H 7.235002 8.256656 9.528900 9.938489 9.113456 37 H 8.326213 9.154284 10.513634 11.135711 10.472685 38 H 10.034542 10.646555 12.028949 12.830340 12.335229 39 H 8.101292 8.173116 9.470025 10.584972 10.536362 40 H 5.845856 6.097958 7.446165 8.444955 8.270381 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898796 4.197544 5.176106 5.236880 4.263339 45 H 3.443766 4.433339 5.668864 6.124764 5.451777 46 H 3.360041 3.611770 4.716667 5.485277 5.324354 47 H 3.995971 4.611113 5.522658 5.913013 5.448151 48 H 2.664147 3.038906 3.795324 4.214932 3.949901 31 32 33 34 35 31 C 0.000000 32 H 5.718161 0.000000 33 H 2.931714 4.152732 0.000000 34 H 4.416220 5.387792 5.245910 0.000000 35 H 2.804194 7.004722 4.399332 3.488920 0.000000 36 H 7.763602 9.348441 8.016979 5.250818 5.199752 37 H 9.098604 9.414065 9.050807 5.696951 6.828781 38 H 10.984070 10.350242 10.832988 7.057772 8.936618 39 H 9.377546 8.349916 9.752981 4.964087 8.038098 40 H 7.067431 7.169646 7.724797 2.691295 5.585027 41 H 3.358316 5.064826 5.006071 3.154309 4.414028 42 H 3.376734 6.944022 5.221626 6.904316 5.947109 43 H 2.129375 6.934683 3.784784 6.532454 4.530395 44 H 2.971870 5.153341 2.541459 3.533680 2.451238 45 H 4.131009 4.682111 3.705329 2.395316 3.255528 46 H 4.353269 7.438464 6.391715 2.553103 3.054028 47 H 4.500956 8.579766 6.691609 3.837542 2.508618 48 H 3.199578 7.595494 5.774707 3.652758 2.478190 36 37 38 39 40 36 H 0.000000 37 H 2.263695 0.000000 38 H 4.686247 2.449369 0.000000 39 H 6.303978 4.943485 4.291451 0.000000 40 H 4.768685 4.285772 4.942301 2.466036 0.000000 41 H 8.176007 8.844885 10.138410 7.348741 5.422991 42 H 10.993691 12.213717 13.901016 11.566995 9.466477 43 H 9.610220 11.098951 13.062596 11.485904 9.182577 44 H 5.522621 6.719353 8.685110 7.983274 5.777335 45 H 4.826425 5.502922 7.206488 6.318619 4.272367 46 H 5.800070 6.802255 8.358608 6.287291 3.970769 47 H 5.429685 6.936708 8.818379 7.499628 5.132936 48 H 6.718210 8.072452 9.857069 7.990518 5.625096 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657502 6.246346 4.715463 0.000000 45 H 4.478291 7.181648 6.118511 1.767101 0.000000 46 H 3.371586 6.436949 6.187932 4.651612 4.331816 47 H 4.720293 6.816462 6.074749 4.766781 4.906349 48 H 3.315858 5.104033 4.705314 4.427656 4.776918 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389120 0.0704132 0.0657428 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6404456843 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6005938465 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= -0.000006 -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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 247. Iteration 1 A*A^-1 deviation from orthogonality is 3.08D-15 for 1270 732. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 247. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 1301 829. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000306 0.000005633 0.000002160 2 9 0.000002887 0.000004321 0.000001962 3 9 -0.000002662 -0.000002402 -0.000001313 4 8 -0.000001128 -0.000001324 -0.000000536 5 7 0.000004570 -0.000001137 -0.000000130 6 7 0.000004836 -0.000003739 -0.000000567 7 7 0.000007127 -0.000003219 -0.000000256 8 7 -0.000001405 0.000001291 0.000000142 9 7 -0.000003724 -0.000007391 -0.000003376 10 6 0.000006194 -0.000004685 -0.000001161 11 6 0.000006506 -0.000000674 0.000000445 12 6 0.000003030 0.000000366 0.000000580 13 6 0.000000313 0.000000884 0.000000230 14 6 -0.000001120 0.000003125 0.000001214 15 6 -0.000004022 0.000003394 0.000000826 16 6 -0.000001146 0.000003195 0.000000926 17 6 -0.000000255 0.000004052 0.000001496 18 6 -0.000001232 0.000001567 0.000000832 19 6 -0.000002890 -0.000006062 -0.000002402 20 6 -0.000001626 -0.000000225 -0.000000268 21 6 -0.000000831 -0.000000037 -0.000000156 22 6 -0.000001517 -0.000001765 -0.000000897 23 6 -0.000002849 -0.000003880 -0.000001924 24 6 -0.000003444 -0.000004214 -0.000002229 25 6 -0.000002885 -0.000002381 -0.000001250 26 6 0.000000163 0.000000915 0.000000257 27 6 -0.000001322 -0.000000814 -0.000000395 28 6 -0.000001381 -0.000000743 -0.000000367 29 6 -0.000000047 0.000001072 0.000000329 30 6 0.000001319 0.000002734 0.000001304 31 6 0.000001556 0.000002477 0.000001190 32 1 0.000006540 -0.000006662 -0.000001738 33 1 0.000006876 0.000000823 0.000001212 34 1 -0.000001299 -0.000001142 -0.000000672 35 1 -0.000000091 0.000004692 0.000001834 36 1 0.000000147 0.000004819 0.000001891 37 1 0.000000171 0.000001597 0.000000623 38 1 -0.000000764 -0.000001692 -0.000000728 39 1 -0.000004398 -0.000005873 -0.000002786 40 1 -0.000003503 -0.000002551 -0.000001414 41 1 -0.000002285 -0.000002214 -0.000001162 42 1 -0.000000169 0.000001066 0.000000373 43 1 0.000002398 0.000004157 0.000001879 44 1 0.000004097 0.000002311 0.000001406 45 1 0.000003158 0.000000091 0.000000425 46 1 -0.000005041 0.000001761 0.000000047 47 1 -0.000004955 0.000005017 0.000001309 48 1 -0.000004203 0.000003466 0.000000834 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007391 RMS 0.000002784 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 0.000000079 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= 2.27D-11 DEPred=-1.60D-11 R=-1.42D+00 Trust test=-1.42D+00 RLast= 9.94D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-1.39229054D-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: 0.31893 0.68107 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002521 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 -0.00000 -0.00000 -0.00000 -0.00000 3.27146 R2 3.23498 0.00000 0.00000 0.00000 0.00000 3.23498 R3 2.56207 -0.00000 0.00000 -0.00000 0.00000 2.56207 R4 2.53989 0.00000 0.00000 0.00000 0.00000 2.53989 R5 2.65512 -0.00000 -0.00000 0.00000 -0.00000 2.65512 R6 1.83791 -0.00000 -0.00000 0.00000 0.00000 1.83791 R7 2.54863 0.00000 0.00000 0.00000 0.00000 2.54863 R8 2.53712 -0.00000 0.00000 -0.00000 0.00000 2.53712 R9 2.72579 0.00000 -0.00000 0.00000 0.00000 2.72579 R10 2.49241 0.00000 -0.00000 0.00000 -0.00000 2.49241 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49187 -0.00000 -0.00000 -0.00000 -0.00000 2.49187 R13 2.45953 0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60092 0.00000 -0.00000 0.00000 -0.00000 2.60092 R15 2.19096 -0.00000 -0.00000 0.00000 -0.00000 2.19096 R16 2.03606 -0.00000 -0.00000 0.00000 -0.00000 2.03606 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92501 -0.00000 -0.00000 0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 -0.00000 -0.00000 -0.00000 2.05280 R20 2.05480 0.00000 0.00000 0.00000 0.00000 2.05480 R21 2.94839 0.00000 0.00000 -0.00000 0.00000 2.94839 R22 2.86644 0.00000 0.00000 -0.00000 0.00000 2.86644 R23 2.88950 0.00000 -0.00000 0.00000 -0.00000 2.88950 R24 2.83392 -0.00000 -0.00000 -0.00000 -0.00000 2.83392 R25 2.05907 -0.00000 -0.00000 -0.00000 -0.00000 2.05907 R26 2.05670 -0.00000 -0.00000 -0.00000 -0.00000 2.05670 R27 2.05669 -0.00000 -0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 0.00000 2.05700 R29 2.58397 -0.00000 0.00000 -0.00000 -0.00000 2.58397 R30 2.03355 0.00000 0.00000 -0.00000 0.00000 2.03355 R31 2.77040 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.885848D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902564 8.103155 6.706894 2 9 0 -1.698137 11.030770 3.033317 3 9 0 2.321055 9.169920 -0.074335 4 8 0 1.177345 8.315342 4.492188 5 7 0 1.079669 11.286618 4.980819 6 7 0 2.365391 11.070315 5.325871 7 7 0 2.158756 13.024922 4.211951 8 7 0 -0.480472 7.326287 6.511769 9 7 0 3.576954 4.014955 12.028671 10 6 0 2.968341 12.140027 4.844477 11 6 0 0.977428 12.448239 4.315448 12 6 0 0.046911 10.313781 5.240814 13 6 0 0.063491 9.133607 4.239442 14 6 0 -1.258090 8.319202 4.395838 15 6 0 -1.262402 7.089516 3.487064 16 6 0 -1.427847 7.895334 5.824282 17 6 0 -2.170513 7.374867 8.072262 18 6 0 -0.877184 7.027856 7.795471 19 6 0 2.820678 4.525126 11.313130 20 6 0 0.069113 6.385340 8.712504 21 6 0 -0.209290 6.270922 10.078630 22 6 0 0.686427 5.660003 10.934120 23 6 0 1.889786 5.153205 10.432598 24 6 0 2.181280 5.264703 9.070402 25 6 0 1.275640 5.875363 8.223219 26 6 0 0.192689 9.629688 2.811837 27 6 0 1.221295 9.171732 1.994937 28 6 0 1.317611 9.628087 0.693558 29 6 0 0.423886 10.533473 0.153340 30 6 0 -0.604498 11.000357 0.960160 31 6 0 -0.698084 10.542386 2.259014 32 1 0 4.029008 12.289398 4.960858 33 1 0 0.037742 12.824085 3.946416 34 1 0 0.992101 7.854244 5.328244 35 1 0 -2.085125 8.974989 4.125262 36 1 0 -2.727347 7.232225 8.981985 37 1 0 -1.127427 6.672857 10.482558 38 1 0 0.464612 5.578222 11.988081 39 1 0 3.110532 4.872045 8.683997 40 1 0 1.494784 5.956462 7.169158 41 1 0 1.937712 8.464928 2.381628 42 1 0 0.534350 10.864934 -0.868189 43 1 0 -1.329098 11.713535 0.596345 44 1 0 -0.907560 10.831501 5.209362 45 1 0 0.199093 9.920990 6.243255 46 1 0 -0.411932 6.452173 3.721636 47 1 0 -2.177892 6.517985 3.627582 48 1 0 -1.197580 7.387341 2.442090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849407 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647107 4.215477 4.784506 0.000000 5 N 5.382560 3.402121 5.619255 3.012770 0.000000 6 N 6.201823 4.665793 5.725005 3.113897 1.348677 7 N 7.487689 4.499049 5.767116 4.818905 2.185701 8 N 2.551103 5.225470 7.390825 2.793796 4.523502 9 N 9.328389 12.568398 13.214904 9.002779 10.430040 10 C 7.364269 5.127063 5.782320 4.237923 2.077012 11 C 6.297071 3.288118 5.641179 4.141502 1.342585 12 C 3.966820 2.903844 5.893297 2.414969 1.442428 13 C 3.993449 2.856098 4.868940 1.405029 2.493534 14 C 2.844635 3.066383 5.789339 2.437343 3.822680 15 C 3.752986 3.991144 5.463771 2.909517 5.033117 16 C 1.731179 4.206365 7.104401 2.955995 4.301148 17 C 1.711879 6.243376 9.474356 4.990949 5.951680 18 C 2.538391 6.274982 8.760765 4.097608 5.467047 19 C 8.171609 11.458551 12.308456 7.974430 9.425871 20 C 3.975452 7.546944 9.488607 4.771180 6.242534 21 C 4.688220 8.631875 10.857694 6.108253 7.266795 22 C 6.059644 9.846521 11.669515 6.985007 8.200929 23 C 6.749051 10.107835 11.256804 6.767212 8.246026 24 C 6.283983 9.205640 9.944670 5.592346 7.362181 25 C 4.971889 7.896623 8.988681 4.459120 6.311358 26 C 5.204072 2.363748 3.615427 2.349602 2.869953 27 C 6.352213 3.613493 2.343365 2.640378 3.661734 28 C 7.503034 4.066538 1.344051 4.021513 4.603037 29 C 7.740852 3.611724 2.347415 4.930862 4.929689 30 C 6.833728 2.344130 3.602713 4.781159 4.368530 31 C 5.531114 1.355791 4.055043 3.669335 3.335043 32 H 8.283716 6.172499 6.164529 4.913731 3.115215 33 H 6.209092 2.657632 5.893460 4.682448 2.125889 34 H 4.138967 4.753356 5.717077 0.972583 3.451024 35 H 2.844842 2.359734 6.090076 3.348653 4.011425 36 H 2.442387 7.132663 10.547888 6.047978 6.851336 37 H 4.410499 8.649180 11.383116 6.625275 7.511804 38 H 6.753080 10.704932 12.721971 8.011756 9.059018 39 H 7.106781 9.642789 9.787920 5.758887 7.680149 40 H 4.915144 7.283442 7.967259 3.582074 5.776826 41 H 6.501314 4.497515 2.583741 2.248332 3.931154 42 H 8.764799 4.498138 2.587584 5.970553 5.889489 43 H 7.269763 2.557575 4.499266 5.745220 5.020760 44 H 3.696825 2.323767 6.411104 3.345478 2.051449 45 H 3.624881 3.890347 6.706621 2.569303 2.057693 46 H 4.223832 4.805378 5.409691 2.567285 5.213663 47 H 3.538373 4.576958 6.401364 3.903287 5.931511 48 H 4.648432 3.724874 4.678757 3.271751 5.180287 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850055 6.687984 0.000000 9 N 9.806809 12.012156 7.606828 0.000000 10 C 1.318929 1.355934 6.151932 10.862773 0.000000 11 C 2.201379 1.318640 5.760528 11.720564 2.082932 12 C 2.440272 3.587302 3.289161 9.910167 3.467998 13 C 3.198423 4.419641 2.953942 9.960778 4.224072 14 C 4.643619 5.818286 2.463277 10.008213 5.715129 15 C 5.691120 6.889037 3.133100 10.287436 6.726769 16 C 4.971677 6.463436 1.301527 8.865654 6.189015 17 C 6.463236 8.097388 2.300812 7.744389 7.715774 18 C 5.740618 7.617306 1.376348 6.843749 7.044908 19 C 8.882232 11.095558 6.465072 1.159408 9.992597 20 C 6.220222 8.288887 2.455740 5.377791 7.515556 21 C 7.228546 9.254301 3.729589 4.819511 8.481751 22 C 7.971377 10.079551 4.867786 3.501338 9.180501 23 C 7.830521 10.036570 5.070829 2.586426 9.011441 24 C 6.910900 9.155657 4.228671 3.501590 8.108513 25 C 6.047289 8.245384 2.849240 4.820646 7.316225 26 C 3.621657 4.165735 4.410022 11.310548 4.258834 27 C 4.001087 4.543243 5.167538 11.524639 4.470216 28 C 4.963486 4.962369 6.510220 12.848995 5.124928 29 C 5.550921 5.068473 7.178685 13.908860 5.573333 30 C 5.280584 4.723196 6.658418 13.740171 5.399254 31 C 4.366829 4.258930 5.336344 12.503179 4.762326 32 H 2.094521 2.144691 6.882819 10.891498 1.077437 33 H 3.224369 2.146985 6.088955 12.467944 3.140519 34 H 3.497005 5.416928 1.961617 8.143545 4.744206 35 H 5.063491 5.866856 3.314897 10.914437 6.006019 36 H 7.350788 8.954472 3.340548 7.705669 8.581746 37 H 7.624227 9.511480 4.075867 5.620152 8.857382 38 H 8.840876 10.899159 5.825711 3.483120 10.017835 39 H 7.088780 9.347432 4.861809 3.484106 8.221052 40 H 5.505194 7.690843 2.492031 5.632029 6.768455 41 H 3.954683 4.918586 4.919572 10.749642 4.542486 42 H 6.462296 5.754309 8.247161 14.916724 6.339143 43 H 6.035843 5.192058 7.413525 14.629954 6.057764 44 H 3.283719 3.899772 3.763668 10.633868 4.107066 45 H 2.618279 4.195339 2.695624 8.930970 3.814373 46 H 5.622662 7.074594 2.924657 9.531950 6.711088 47 H 6.652016 7.841443 3.442837 10.486263 7.718284 48 H 5.880072 6.795566 4.132827 11.228165 6.761241 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439163 1.547847 0.000000 14 C 4.696057 2.528904 1.560222 0.000000 15 C 5.866768 3.896899 2.549975 1.529057 0.000000 16 C 5.365713 2.892098 2.503823 1.499645 2.477762 17 C 7.054239 4.644489 4.772258 3.903893 4.682962 18 C 6.703037 4.263511 4.238443 3.656524 4.326034 19 C 10.730370 8.836024 8.881286 8.881458 9.192114 20 C 7.544394 5.242688 5.249884 4.912728 5.438200 21 C 8.531226 6.309898 6.508878 6.131033 6.725169 22 C 9.485339 7.381081 7.567872 7.321312 7.829437 23 C 9.563966 7.548666 7.585126 7.508338 7.869310 24 C 8.698393 6.686887 6.541531 6.558260 6.809005 25 C 7.652601 5.486717 5.287337 5.200094 5.508810 26 C 3.289512 2.527679 1.516853 2.516186 3.004279 27 C 4.022405 3.635817 2.525820 3.555065 3.568027 28 C 4.602942 4.770995 3.793498 4.696201 4.572142 29 C 4.614746 5.106150 4.334252 5.072557 5.081153 30 C 3.982060 4.384029 3.832056 4.406774 4.702420 31 C 3.266273 3.081949 2.546910 3.134034 3.707947 32 H 3.123128 4.454047 5.119060 6.635896 7.563720 33 H 1.077244 2.824390 3.702183 4.709048 5.898022 34 H 4.704335 2.636352 1.919525 2.479704 3.009574 35 H 4.634530 2.753615 2.157487 1.089612 2.153875 36 H 7.918884 5.584699 5.822005 4.936900 5.688637 37 H 8.707393 6.489321 6.815429 6.306797 7.009192 38 H 10.311616 8.253824 8.534815 8.253656 8.805333 39 H 9.001837 7.131183 6.870185 7.025387 7.144778 40 H 7.110168 4.980068 4.552591 4.566417 4.737479 41 H 4.530847 3.894654 2.722372 3.780401 3.654378 42 H 5.438131 6.153152 5.413603 6.115846 6.037410 43 H 4.437519 5.042202 4.676269 5.095359 5.453646 44 H 2.639337 1.086296 2.183238 2.663896 4.134571 45 H 3.272496 1.087351 2.157227 2.846412 4.213052 46 H 6.183506 4.174979 2.772046 2.157853 1.088361 47 H 6.752563 4.686185 3.498521 2.163478 1.088354 48 H 5.818317 4.236232 2.805391 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715939 6.598199 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714136 3.015063 2.496367 3.708436 1.398893 22 C 5.964671 4.392390 3.763910 2.446757 2.417182 23 C 6.305754 5.195478 4.257332 1.427018 2.791368 24 C 5.521169 4.938337 3.753446 2.446555 2.417678 25 C 4.140534 3.761285 2.479084 3.709155 1.398279 26 C 3.835224 6.192012 5.722828 10.258404 6.734904 27 C 4.828150 7.187974 6.530392 10.534595 7.363234 28 C 6.071599 8.466953 7.874992 11.877488 8.739431 29 C 6.522904 8.911623 8.507897 12.899060 9.517991 30 C 5.829130 8.135021 7.910537 12.682445 9.047152 31 C 4.500064 6.781967 6.560210 11.426553 7.714736 32 H 7.059077 8.501029 7.732372 10.104223 8.038253 33 H 5.474205 7.182825 7.017734 11.440539 8.010869 34 H 2.470606 4.214447 3.203803 7.088411 3.802999 35 H 2.117625 4.259869 4.326763 9.774130 5.691204 36 H 3.478433 1.076107 2.207416 6.598727 2.934284 37 H 4.825374 2.718524 2.721963 4.570572 2.155799 38 H 6.851484 5.050293 4.634634 2.667511 3.396655 39 H 6.157527 5.876034 4.619403 2.667716 3.397220 40 H 3.756287 4.032601 2.677010 4.580308 2.144386 41 H 4.848020 7.102750 6.268853 9.801704 6.920718 42 H 7.580100 9.971385 9.579906 13.921386 10.586448 43 H 6.474546 8.684547 8.601583 13.555196 9.809011 44 H 3.044652 4.662571 4.599631 9.535518 5.744062 45 H 2.631683 3.929763 3.455137 7.854405 4.314499 46 H 2.745163 4.782459 4.140532 8.473138 5.014442 47 H 2.699102 4.526531 4.395806 9.382156 5.560850 48 H 3.427872 5.713632 5.374995 10.150567 6.475076 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782773 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015558 9.053930 8.999724 7.885253 6.674638 27 C 8.706743 9.619112 9.369609 8.139328 7.047021 28 C 10.083728 11.000600 10.733166 9.484543 8.413114 29 C 10.820427 11.834055 11.694413 10.505349 9.356624 30 C 10.279603 11.387086 11.407792 10.316700 9.085840 31 C 8.923605 10.050472 10.126590 9.085135 7.826137 32 H 8.965312 9.528986 9.243455 8.345585 7.704796 33 H 8.978253 10.028603 10.214844 9.380525 8.252768 34 H 5.149410 6.027767 5.844303 4.703575 3.518130 35 H 6.802450 8.064190 8.377854 7.511513 6.139679 36 H 2.909871 4.235158 5.267307 5.289005 4.294264 37 H 1.080595 2.125994 3.378671 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399719 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286563 9.087268 8.705626 7.418926 6.424046 42 H 11.894991 12.899959 12.734553 11.526082 10.397068 43 H 10.990439 12.148135 12.253613 11.212485 9.951789 44 H 6.707924 7.877693 8.206729 7.445657 6.197822 45 H 5.310356 6.355920 6.568167 5.796795 4.631016 46 H 6.362805 7.338518 7.212644 6.061694 4.841989 47 H 6.749257 7.894679 8.044680 7.085012 5.784438 48 H 7.780736 8.868357 8.852763 7.736718 6.467174 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390002 2.373276 2.711019 2.385951 1.380404 32 H 5.139036 5.138072 5.713502 6.260384 6.255924 33 H 3.393442 4.306826 4.736408 4.447858 3.557552 34 H 3.181755 3.591552 4.973208 5.854978 5.614919 35 H 2.709641 3.938198 4.876654 4.949766 4.038842 36 H 7.234996 8.256652 9.528897 9.938485 9.113450 37 H 8.326195 9.154266 10.513616 11.135694 10.472668 38 H 10.034529 10.646540 12.028935 12.830326 12.335217 39 H 8.101311 8.173130 9.470038 10.584987 10.536380 40 H 5.845878 6.097977 7.446182 8.444972 8.270400 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140641 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898797 4.197545 5.176107 5.236882 4.263340 45 H 3.443766 4.433339 5.668864 6.124764 5.451778 46 H 3.360045 3.611776 4.716674 5.485284 5.324360 47 H 3.995972 4.611114 5.522660 5.913015 5.448152 48 H 2.664148 3.038906 3.795325 4.214935 3.949905 31 32 33 34 35 31 C 0.000000 32 H 5.718165 0.000000 33 H 2.931709 4.152732 0.000000 34 H 4.416221 5.387798 5.245911 0.000000 35 H 2.804193 7.004723 4.399329 3.488919 0.000000 36 H 7.763595 9.348411 8.016956 5.250812 5.199753 37 H 9.098586 9.414007 9.050767 5.696932 6.828778 38 H 10.984058 10.350201 10.832965 7.057758 8.936616 39 H 9.377565 8.349999 9.753033 4.964105 8.038101 40 H 7.067452 7.169725 7.724849 2.691325 5.585029 41 H 3.358316 5.064832 5.006066 3.154308 4.414028 42 H 3.376734 6.944028 5.221620 6.904316 5.947109 43 H 2.129375 6.934688 3.784779 6.532455 4.530394 44 H 2.971871 5.153341 2.541460 3.533682 2.451238 45 H 4.131009 4.682109 3.705330 2.395318 3.255528 46 H 4.353273 7.438469 6.391713 2.553096 3.054028 47 H 4.500957 8.579769 6.691606 3.837538 2.508617 48 H 3.199581 7.595497 5.774704 3.652750 2.478191 36 37 38 39 40 36 H 0.000000 37 H 2.263704 0.000000 38 H 4.686251 2.449370 0.000000 39 H 6.303973 4.943485 4.291451 0.000000 40 H 4.768679 4.285771 4.942301 2.466037 0.000000 41 H 8.176004 8.844867 10.138394 7.348753 5.423010 42 H 10.993688 12.213701 13.901003 11.567009 9.466493 43 H 9.610213 11.098933 13.062585 11.485923 9.182596 44 H 5.522599 6.719320 8.685093 7.983312 5.777375 45 H 4.826401 5.502882 7.206467 6.318666 4.272422 46 H 5.800077 6.802258 8.358603 6.287256 3.970731 47 H 5.429703 6.936726 8.818386 7.499592 5.132896 48 H 6.718220 8.072456 9.857066 7.990491 5.625070 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517424 0.000000 44 H 4.657502 6.246347 4.715464 0.000000 45 H 4.478290 7.181648 6.118512 1.767101 0.000000 46 H 3.371592 6.436956 6.187937 4.651612 4.331814 47 H 4.720295 6.816464 6.074750 4.766780 4.906348 48 H 3.315856 5.104036 4.705319 4.427657 4.776917 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389121 0.0704131 0.0657429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6405552906 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6007034496 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= 0.000004 0.000010 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1665. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2318 101. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1276. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1362 9. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 -0.000000010 0.000005675 0.000002209 2 9 0.000002879 0.000004280 0.000002010 3 9 -0.000002743 -0.000002386 -0.000001234 4 8 -0.000001050 -0.000001336 -0.000000649 5 7 0.000004818 -0.000001322 0.000000145 6 7 0.000004481 -0.000003642 -0.000000904 7 7 0.000007469 -0.000002986 -0.000000280 8 7 -0.000001481 0.000001258 0.000000390 9 7 -0.000003659 -0.000007403 -0.000003333 10 6 0.000006168 -0.000004751 -0.000001032 11 6 0.000006337 -0.000001008 0.000000466 12 6 0.000003173 0.000000635 0.000000607 13 6 0.000000250 0.000000759 0.000000383 14 6 -0.000001114 0.000003168 0.000001030 15 6 -0.000004012 0.000003363 0.000000803 16 6 -0.000000762 0.000003069 0.000001218 17 6 -0.000000243 0.000003978 0.000001512 18 6 -0.000001047 0.000001734 0.000000342 19 6 -0.000003136 -0.000005927 -0.000002594 20 6 -0.000001619 -0.000000251 -0.000000301 21 6 -0.000000883 -0.000000046 -0.000000151 22 6 -0.000001416 -0.000001880 -0.000000881 23 6 -0.000002675 -0.000003962 -0.000001889 24 6 -0.000003430 -0.000004179 -0.000002066 25 6 -0.000002926 -0.000002330 -0.000001262 26 6 0.000000173 0.000000833 0.000000390 27 6 -0.000001199 -0.000000869 -0.000000528 28 6 -0.000001344 -0.000000708 -0.000000480 29 6 -0.000000050 0.000001019 0.000000412 30 6 0.000001395 0.000002736 0.000001178 31 6 0.000001369 0.000002683 0.000001159 32 1 0.000006554 -0.000006653 -0.000001762 33 1 0.000006770 0.000000918 0.000001158 34 1 -0.000001337 -0.000001169 -0.000000613 35 1 -0.000000136 0.000004759 0.000001797 36 1 0.000000105 0.000004821 0.000001867 37 1 0.000000143 0.000001527 0.000000616 38 1 -0.000000799 -0.000001730 -0.000000743 39 1 -0.000004405 -0.000005806 -0.000002776 40 1 -0.000003495 -0.000002504 -0.000001369 41 1 -0.000002282 -0.000002248 -0.000001139 42 1 -0.000000176 0.000001060 0.000000400 43 1 0.000002421 0.000004144 0.000001902 44 1 0.000004035 0.000002328 0.000001392 45 1 0.000003106 0.000000066 0.000000400 46 1 -0.000005024 0.000001767 0.000000063 47 1 -0.000004978 0.000005018 0.000001323 48 1 -0.000004214 0.000003499 0.000000812 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007469 RMS 0.000002781 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 0.000000031 Search for a local minimum. Step number 177 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 177 DE= -2.77D-11 DEPred=-3.89D-11 R= 7.14D-01 Trust test= 7.14D-01 RLast= 6.77D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-1.89589208D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18302829D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002863 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 0.00000 0.00000 0.00000 0.00000 3.27146 R2 3.23498 -0.00000 0.00000 -0.00000 -0.00000 3.23498 R3 2.56207 0.00000 0.00000 -0.00000 -0.00000 2.56207 R4 2.53989 -0.00000 0.00000 -0.00000 -0.00000 2.53989 R5 2.65512 -0.00000 0.00000 0.00000 0.00000 2.65512 R6 1.83791 0.00000 0.00000 -0.00000 -0.00000 1.83791 R7 2.54863 -0.00000 0.00000 -0.00000 -0.00000 2.54863 R8 2.53712 0.00000 0.00000 -0.00000 -0.00000 2.53712 R9 2.72579 -0.00000 0.00000 -0.00000 -0.00000 2.72579 R10 2.49241 -0.00000 0.00000 -0.00000 -0.00000 2.49241 R11 2.56234 0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49187 0.00000 0.00000 0.00000 0.00000 2.49187 R13 2.45953 -0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60092 -0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19096 -0.00000 0.00000 0.00000 0.00000 2.19096 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92501 -0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05480 -0.00000 0.00000 -0.00000 -0.00000 2.05480 R21 2.94839 -0.00000 0.00000 -0.00000 -0.00000 2.94839 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05907 0.00000 0.00000 0.00000 0.00000 2.05907 R26 2.05670 -0.00000 0.00000 0.00000 0.00000 2.05670 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58397 0.00000 0.00000 0.00000 0.00000 2.58397 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 -0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69667 0.00000 0.00000 0.00000 0.00000 2.69667 R33 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R34 2.64236 -0.00000 0.00000 -0.00000 -0.00000 2.64236 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64087 0.00000 0.00000 -0.00000 -0.00000 2.64087 R40 2.61221 -0.00000 0.00000 0.00000 0.00000 2.61221 R41 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62874 0.00000 0.00000 0.00000 0.00000 2.62874 R44 2.62672 0.00000 0.00000 0.00000 0.00000 2.62672 R45 2.61242 -0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 -0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85433 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 -0.00917 D103 -0.00150 -0.00000 0.00000 0.00000 0.00000 -0.00150 D104 3.13875 0.00000 0.00000 0.00000 0.00000 3.13876 D105 0.02865 0.00000 0.00000 -0.00000 -0.00000 0.02865 D106 -3.13394 0.00000 0.00000 0.00000 0.00000 -3.13394 D107 -3.11940 0.00000 0.00000 -0.00000 -0.00000 -3.11940 D108 0.00120 -0.00000 0.00000 -0.00000 -0.00000 0.00120 D109 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D110 -0.00129 0.00000 0.00000 -0.00000 -0.00000 -0.00129 D111 0.00109 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D112 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D113 -3.13827 -0.00000 0.00000 -0.00000 -0.00000 -3.13827 D114 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D115 0.00435 -0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14157 -0.00000 0.00000 0.00000 0.00000 -3.14157 D117 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D118 3.13423 -0.00000 0.00000 -0.00000 -0.00000 3.13423 D119 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D120 -0.00298 -0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12265 0.00000 0.00000 0.00000 0.00000 3.12265 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 0.00000 0.00000 -0.01617 D124 -3.13695 0.00000 0.00000 -0.00000 -0.00000 -3.13695 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000174 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-9.411676D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902575 8.103130 6.706887 2 9 0 -1.698130 11.030782 3.033327 3 9 0 2.321036 9.169911 -0.074345 4 8 0 1.177340 8.315332 4.492180 5 7 0 1.079686 11.286608 4.980817 6 7 0 2.365408 11.070293 5.325858 7 7 0 2.158781 13.024907 4.211948 8 7 0 -0.480472 7.326295 6.511772 9 7 0 3.576964 4.014989 12.028685 10 6 0 2.968364 12.140002 4.844464 11 6 0 0.977448 12.448232 4.315451 12 6 0 0.046922 10.313777 5.240815 13 6 0 0.063490 9.133605 4.239441 14 6 0 -1.258095 8.319208 4.395840 15 6 0 -1.262419 7.089526 3.487061 16 6 0 -1.427850 7.895334 5.824283 17 6 0 -2.170524 7.374841 8.072254 18 6 0 -0.877189 7.027849 7.795469 19 6 0 2.820685 4.525153 11.313141 20 6 0 0.069110 6.385340 8.712505 21 6 0 -0.209313 6.270884 10.078624 22 6 0 0.686406 5.659973 10.934117 23 6 0 1.889790 5.153222 10.432606 24 6 0 2.181304 5.264758 9.070418 25 6 0 1.275661 5.875410 8.223231 26 6 0 0.192686 9.629688 2.811837 27 6 0 1.221285 9.171727 1.994931 28 6 0 1.317600 9.628083 0.693553 29 6 0 0.423878 10.533476 0.153340 30 6 0 -0.604500 11.000366 0.960166 31 6 0 -0.698083 10.542393 2.259019 32 1 0 4.029032 12.289365 4.960838 33 1 0 0.037763 12.824088 3.946427 34 1 0 0.992099 7.854238 5.328240 35 1 0 -2.085127 8.975001 4.125271 36 1 0 -2.727363 7.232187 8.981972 37 1 0 -1.127470 6.672782 10.482545 38 1 0 0.464574 5.578162 11.988072 39 1 0 3.110576 4.872136 8.684021 40 1 0 1.494823 5.956537 7.169176 41 1 0 1.937699 8.464917 2.381618 42 1 0 0.534340 10.864938 -0.868189 43 1 0 -1.329096 11.713549 0.596354 44 1 0 -0.907546 10.831504 5.209367 45 1 0 0.199105 9.920984 6.243255 46 1 0 -0.411951 6.452178 3.721625 47 1 0 -2.177911 6.517998 3.627582 48 1 0 -1.197602 7.387354 2.442088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849421 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647114 4.215477 4.784506 0.000000 5 N 5.382588 3.402120 5.619254 3.012770 0.000000 6 N 6.201851 4.665790 5.724999 3.113894 1.348676 7 N 7.487719 4.499048 5.767116 4.818905 2.185701 8 N 2.551103 5.225466 7.390826 2.793794 4.523494 9 N 9.328389 12.568390 13.214912 9.002780 10.430018 10 C 7.364298 5.127060 5.782314 4.237921 2.077012 11 C 6.297100 3.288119 5.641181 4.141503 1.342585 12 C 3.966846 2.903843 5.893297 2.414970 1.442428 13 C 3.993459 2.856098 4.868940 1.405029 2.493534 14 C 2.844634 3.066384 5.789337 2.437343 3.822680 15 C 3.752971 3.991143 5.463768 2.909517 5.033116 16 C 1.731180 4.206367 7.104400 2.955996 4.301152 17 C 1.711879 6.243384 9.474358 4.990956 5.951703 18 C 2.538392 6.274984 8.760767 4.097611 5.467052 19 C 8.171610 11.458544 12.308463 7.974431 9.425852 20 C 3.975452 7.546942 9.488610 4.771182 6.242530 21 C 4.688219 8.631884 10.857707 6.108267 7.266818 22 C 6.059643 9.846526 11.669528 6.985019 8.200943 23 C 6.749052 10.107829 11.256810 6.767214 8.246011 24 C 6.283985 9.205624 9.944668 5.592334 7.362138 25 C 4.971891 7.896607 8.988677 4.459107 6.311317 26 C 5.204079 2.363748 3.615427 2.349602 2.869952 27 C 6.352216 3.613493 2.343365 2.640378 3.661733 28 C 7.503036 4.066538 1.344051 4.021512 4.603036 29 C 7.740856 3.611725 2.347415 4.930862 4.929688 30 C 6.833735 2.344130 3.602713 4.781159 4.368529 31 C 5.531123 1.355791 4.055043 3.669335 3.335041 32 H 8.283745 6.172496 6.164520 4.913728 3.115215 33 H 6.209120 2.657635 5.893467 4.682452 2.125890 34 H 4.138974 4.753355 5.717078 0.972583 3.451020 35 H 2.844842 2.359734 6.090076 3.348652 4.011424 36 H 2.442387 7.132673 10.547890 6.047986 6.851364 37 H 4.410497 8.649200 11.383135 6.625299 7.511853 38 H 6.753079 10.704944 12.721989 8.011774 9.059048 39 H 7.106783 9.642764 9.787911 5.758865 7.680083 40 H 4.915148 7.283417 7.967245 3.582041 5.776756 41 H 6.501316 4.497515 2.583741 2.248332 3.931153 42 H 8.764802 4.498138 2.587584 5.970552 5.889488 43 H 7.269771 2.557575 4.499266 5.745220 5.020759 44 H 3.696855 2.323766 6.411103 3.345478 2.051449 45 H 3.624910 3.890346 6.706622 2.569304 2.057693 46 H 4.223819 4.805375 5.409683 2.567284 5.213661 47 H 3.538347 4.576958 6.401361 3.903286 5.931510 48 H 4.648417 3.724870 4.678756 3.271754 5.180286 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850046 6.687976 0.000000 9 N 9.806787 12.012129 7.606829 0.000000 10 C 1.318929 1.355934 6.151924 10.862746 0.000000 11 C 2.201379 1.318640 5.760521 11.720539 2.082932 12 C 2.440272 3.587302 3.289153 9.910151 3.467998 13 C 3.198419 4.419641 2.953939 9.960775 4.224070 14 C 4.643617 5.818286 2.463279 10.008217 5.715128 15 C 5.691117 6.889036 3.133110 10.287455 6.726766 16 C 4.971680 6.463440 1.301527 8.865655 6.189018 17 C 6.463260 8.097412 2.300812 7.744389 7.715799 18 C 5.740625 7.617312 1.376348 6.843750 7.044914 19 C 8.882213 11.095534 6.465074 1.159408 9.992574 20 C 6.220221 8.288883 2.455740 5.377792 7.515553 21 C 7.228576 9.254328 3.729591 4.819511 8.481781 22 C 7.971397 10.079568 4.867788 3.501339 9.180521 23 C 7.830506 10.036551 5.070831 2.586426 9.011423 24 C 6.910851 9.155607 4.228671 3.501590 8.108460 25 C 6.047242 8.245338 2.849239 4.820647 7.316176 26 C 3.621652 4.165735 4.410021 11.310546 4.258830 27 C 4.001081 4.543243 5.167538 11.524642 4.470211 28 C 4.963479 4.962369 6.510220 12.848999 5.124922 29 C 5.550915 5.068472 7.178685 13.908861 5.573327 30 C 5.280579 4.723195 6.658417 13.740168 5.399249 31 C 4.366825 4.258929 5.336342 12.503175 4.762322 32 H 2.094521 2.144691 6.882811 10.891470 1.077437 33 H 3.224369 2.146985 6.088948 12.467920 3.140519 34 H 3.496998 5.416924 1.961616 8.143545 4.744200 35 H 5.063489 5.866856 3.314896 10.914437 6.006017 36 H 7.350819 8.954503 3.340548 7.705670 8.581778 37 H 7.624285 9.511536 4.075871 5.620152 8.857444 38 H 8.840914 10.899195 5.825714 3.483120 10.017876 39 H 7.088701 9.347353 4.861808 3.484106 8.220967 40 H 5.505111 7.690767 2.492029 5.632028 6.768371 41 H 3.954677 4.918587 4.919572 10.749649 4.542481 42 H 6.462290 5.754308 8.247161 14.916726 6.339137 43 H 6.035838 5.192057 7.413523 14.629949 6.057760 44 H 3.283720 3.899771 3.763661 10.633851 4.107066 45 H 2.618281 4.195340 2.695615 8.930952 3.814374 46 H 5.622658 7.074591 2.924671 9.531976 6.711084 47 H 6.652013 7.841443 3.442846 10.486284 7.718281 48 H 5.880069 6.795565 4.132836 11.228186 6.761239 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439164 1.547847 0.000000 14 C 4.696058 2.528905 1.560222 0.000000 15 C 5.866768 3.896900 2.549975 1.529058 0.000000 16 C 5.365716 2.892102 2.503824 1.499645 2.477762 17 C 7.054261 4.644509 4.772266 3.903892 4.682954 18 C 6.703041 4.263516 4.238446 3.656525 4.326036 19 C 10.730348 8.836010 8.881283 8.881461 9.192132 20 C 7.544390 5.242684 5.249885 4.912730 5.438209 21 C 8.531248 6.309916 6.508890 6.131036 6.725170 22 C 9.485352 7.381092 7.567881 7.321316 7.829443 23 C 9.563949 7.548654 7.585124 7.508341 7.869326 24 C 8.698349 6.686856 6.541517 6.558262 6.809029 25 C 7.652560 5.486685 5.287322 5.200096 5.508833 26 C 3.289513 2.527678 1.516853 2.516186 3.004277 27 C 4.022407 3.635817 2.525820 3.555064 3.568024 28 C 4.602944 4.770995 3.793498 4.696200 4.572139 29 C 4.614748 5.106149 4.334252 5.072556 5.081150 30 C 3.982061 4.384029 3.832056 4.406773 4.702417 31 C 3.266273 3.081948 2.546910 3.134034 3.707944 32 H 3.123128 4.454047 5.119058 6.635893 7.563716 33 H 1.077244 2.824391 3.702186 4.709051 5.898025 34 H 4.704331 2.636348 1.919525 2.479705 3.009581 35 H 4.634530 2.753615 2.157486 1.089612 2.153875 36 H 7.918912 5.584721 5.822014 4.936899 5.688626 37 H 8.707443 6.489359 6.815452 6.306802 7.009186 38 H 10.311645 8.253845 8.534830 8.253660 8.805335 39 H 9.001770 7.131135 6.870162 7.025388 7.144809 40 H 7.110100 4.980014 4.552562 4.566417 4.737512 41 H 4.530849 3.894654 2.722372 3.780400 3.654375 42 H 5.438132 6.153152 5.413603 6.115846 6.037407 43 H 4.437520 5.042202 4.676269 5.095359 5.453643 44 H 2.639337 1.086296 2.183238 2.663896 4.134571 45 H 3.272496 1.087351 2.157227 2.846412 4.213054 46 H 6.183505 4.174980 2.772045 2.157853 1.088361 47 H 6.752564 4.686186 3.498521 2.163478 1.088354 48 H 5.818318 4.236233 2.805392 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715940 6.598200 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218385 0.000000 21 C 4.714137 3.015061 2.496367 3.708436 1.398893 22 C 5.964672 4.392389 3.763910 2.446757 2.417182 23 C 6.305755 5.195479 4.257333 1.427018 2.791368 24 C 5.521170 4.938339 3.753447 2.446555 2.417678 25 C 4.140534 3.761287 2.479084 3.709156 1.398278 26 C 3.835225 6.192018 5.722831 10.258403 6.734905 27 C 4.828150 7.187977 6.530394 10.534599 7.363236 28 C 6.071599 8.466956 7.874994 11.877493 8.739434 29 C 6.522905 8.911627 8.507898 12.899062 9.517993 30 C 5.829131 8.135026 7.910539 12.682443 9.047152 31 C 4.500065 6.781974 6.560212 11.426550 7.714736 32 H 7.059079 8.501055 7.732379 10.104199 8.038251 33 H 5.474210 7.182845 7.017738 11.440518 8.010864 34 H 2.470607 4.214454 3.203807 7.088412 3.803001 35 H 2.117625 4.259869 4.326762 9.774130 5.691203 36 H 3.478433 1.076107 2.207416 6.598728 2.934284 37 H 4.825377 2.718520 2.721964 4.570572 2.155799 38 H 6.851485 5.050290 4.634634 2.667511 3.396656 39 H 6.157526 5.876036 4.619403 2.667716 3.397221 40 H 3.756287 4.032605 2.677012 4.580307 2.144386 41 H 4.848020 7.102753 6.268855 9.801710 6.920722 42 H 7.580100 9.971388 9.579908 13.921388 10.586450 43 H 6.474547 8.684553 8.601585 13.555192 9.809010 44 H 3.044656 4.662591 4.599635 9.535503 5.744058 45 H 2.631687 3.929787 3.455142 7.854388 4.314495 46 H 2.745164 4.782454 4.140538 8.473162 5.014456 47 H 2.699100 4.526515 4.395805 9.382175 5.560857 48 H 3.427872 5.713625 5.374998 10.150587 6.475085 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421629 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015570 9.053939 8.999724 7.885242 6.674626 27 C 8.706756 9.619124 9.369612 8.139321 7.047013 28 C 10.083740 11.000611 10.733170 9.484538 8.413108 29 C 10.820438 11.834065 11.694415 10.505342 9.356616 30 C 10.279613 11.387094 11.407791 10.316689 9.085829 31 C 8.923615 10.050480 10.126587 9.085122 7.826125 32 H 8.965345 9.529010 9.243437 8.345528 7.704744 33 H 8.978272 10.028613 10.214827 9.380485 8.252731 34 H 5.149423 6.027778 5.844304 4.703564 3.518117 35 H 6.802451 8.064192 8.377854 7.511512 6.139678 36 H 2.909867 4.235156 5.267308 5.289009 4.294268 37 H 1.080595 2.125993 3.378670 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399719 3.862673 39 H 3.863039 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286576 9.087281 8.705632 7.418922 6.424040 42 H 11.895002 12.899969 12.734556 11.526075 10.397061 43 H 10.990448 12.148142 12.253610 11.212473 9.951778 44 H 6.707939 7.877701 8.206716 7.445627 6.197793 45 H 5.310376 6.355931 6.568153 5.796758 4.630977 46 H 6.362811 7.338530 7.212667 6.061726 4.842020 47 H 6.749250 7.894679 8.044697 7.085042 5.784468 48 H 7.780740 8.868364 8.852780 7.736742 6.467197 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390003 2.373277 2.711019 2.385951 1.380404 32 H 5.139030 5.138065 5.713494 6.260377 6.255918 33 H 3.393447 4.306832 4.736415 4.447865 3.557558 34 H 3.181755 3.591552 4.973208 5.854978 5.614919 35 H 2.709641 3.938198 4.876654 4.949766 4.038842 36 H 7.235003 8.256656 9.528900 9.938489 9.113457 37 H 8.326215 9.154287 10.513636 11.135713 10.472687 38 H 10.034544 10.646557 12.028952 12.830342 12.335231 39 H 8.101291 8.173115 9.470025 10.584971 10.536361 40 H 5.845854 6.097957 7.446164 8.444954 8.270379 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898797 4.197545 5.176106 5.236881 4.263339 45 H 3.443766 4.433339 5.668864 6.124764 5.451778 46 H 3.360041 3.611769 4.716666 5.485277 5.324354 47 H 3.995971 4.611112 5.522658 5.913013 5.448151 48 H 2.664147 3.038906 3.795324 4.214931 3.949901 31 32 33 34 35 31 C 0.000000 32 H 5.718160 0.000000 33 H 2.931714 4.152732 0.000000 34 H 4.416221 5.387791 5.245909 0.000000 35 H 2.804194 7.004721 4.399332 3.488920 0.000000 36 H 7.763603 9.348445 8.016981 5.250819 5.199751 37 H 9.098606 9.414073 9.050810 5.696953 6.828781 38 H 10.984072 10.350247 10.832989 7.057774 8.936618 39 H 9.377544 8.349906 9.752974 4.964085 8.038098 40 H 7.067429 7.169636 7.724790 2.691291 5.585027 41 H 3.358316 5.064825 5.006072 3.154310 4.414028 42 H 3.376734 6.944020 5.221627 6.904316 5.947109 43 H 2.129375 6.934682 3.784784 6.532454 4.530395 44 H 2.971871 5.153341 2.541459 3.533679 2.451238 45 H 4.131009 4.682111 3.705329 2.395314 3.255528 46 H 4.353269 7.438463 6.391715 2.553104 3.054028 47 H 4.500956 8.579766 6.691610 3.837543 2.508618 48 H 3.199578 7.595493 5.774707 3.652759 2.478190 36 37 38 39 40 36 H 0.000000 37 H 2.263693 0.000000 38 H 4.686246 2.449369 0.000000 39 H 6.303978 4.943485 4.291451 0.000000 40 H 4.768686 4.285772 4.942301 2.466036 0.000000 41 H 8.176008 8.844887 10.138413 7.348741 5.422990 42 H 10.993692 12.213719 13.901018 11.566995 9.466476 43 H 9.610221 11.098953 13.062598 11.485902 9.182575 44 H 5.522623 6.719356 8.685111 7.983269 5.777329 45 H 4.826429 5.502926 7.206490 6.318612 4.272359 46 H 5.800069 6.802255 8.358609 6.287296 3.970775 47 H 5.429682 6.936706 8.818379 7.499634 5.132942 48 H 6.718209 8.072452 9.857070 7.990522 5.625101 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657502 6.246346 4.715464 0.000000 45 H 4.478291 7.181648 6.118511 1.767101 0.000000 46 H 3.371586 6.436949 6.187932 4.651612 4.331816 47 H 4.720293 6.816462 6.074749 4.766781 4.906349 48 H 3.315858 5.104032 4.705314 4.427656 4.776918 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389120 0.0704132 0.0657428 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6404000700 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6005482331 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= -0.000003 -0.000011 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1665. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1097 587. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1665. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3007 1519. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000207 0.000005647 0.000002161 2 9 0.000002883 0.000004311 0.000001983 3 9 -0.000002687 -0.000002397 -0.000001292 4 8 -0.000001120 -0.000001318 -0.000000577 5 7 0.000004647 -0.000001169 -0.000000063 6 7 0.000004737 -0.000003714 -0.000000698 7 7 0.000007177 -0.000003177 -0.000000324 8 7 -0.000001463 0.000001267 0.000000283 9 7 -0.000003637 -0.000007440 -0.000003300 10 6 0.000006228 -0.000004711 -0.000001043 11 6 0.000006425 -0.000000725 0.000000470 12 6 0.000003046 0.000000441 0.000000582 13 6 0.000000333 0.000000856 0.000000272 14 6 -0.000001138 0.000003132 0.000001134 15 6 -0.000004016 0.000003392 0.000000822 16 6 -0.000001021 0.000003183 0.000000964 17 6 -0.000000229 0.000004018 0.000001540 18 6 -0.000001136 0.000001619 0.000000644 19 6 -0.000003177 -0.000005874 -0.000002659 20 6 -0.000001656 -0.000000228 -0.000000275 21 6 -0.000000836 -0.000000053 -0.000000142 22 6 -0.000001392 -0.000001852 -0.000000913 23 6 -0.000002732 -0.000003950 -0.000001842 24 6 -0.000003449 -0.000004213 -0.000002082 25 6 -0.000002885 -0.000002374 -0.000001234 26 6 0.000000149 0.000000889 0.000000280 27 6 -0.000001310 -0.000000821 -0.000000422 28 6 -0.000001365 -0.000000740 -0.000000391 29 6 -0.000000054 0.000001060 0.000000357 30 6 0.000001344 0.000002731 0.000001272 31 6 0.000001535 0.000002505 0.000001184 32 1 0.000006554 -0.000006654 -0.000001751 33 1 0.000006878 0.000000831 0.000001214 34 1 -0.000001303 -0.000001157 -0.000000658 35 1 -0.000000101 0.000004710 0.000001827 36 1 0.000000132 0.000004809 0.000001883 37 1 0.000000157 0.000001578 0.000000621 38 1 -0.000000784 -0.000001699 -0.000000760 39 1 -0.000004416 -0.000005835 -0.000002785 40 1 -0.000003499 -0.000002528 -0.000001416 41 1 -0.000002285 -0.000002224 -0.000001150 42 1 -0.000000169 0.000001065 0.000000379 43 1 0.000002402 0.000004157 0.000001887 44 1 0.000004083 0.000002323 0.000001407 45 1 0.000003145 0.000000081 0.000000419 46 1 -0.000005035 0.000001758 0.000000051 47 1 -0.000004963 0.000005018 0.000001314 48 1 -0.000004204 0.000003472 0.000000830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007440 RMS 0.000002782 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 0.000000041 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= 8.64D-12 DEPred=-9.41D-12 R=-9.18D-01 Trust test=-9.18D-01 RLast= 7.64D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-3.50558346D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18302824D-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 3.27146 -0.00000 0.00000 -0.00000 -0.00000 3.27146 R2 3.23498 0.00000 0.00000 0.00000 0.00000 3.23498 R3 2.56207 0.00000 0.00000 0.00000 0.00000 2.56207 R4 2.53989 0.00000 0.00000 0.00000 0.00000 2.53989 R5 2.65512 -0.00000 0.00000 -0.00000 -0.00000 2.65512 R6 1.83791 -0.00000 0.00000 -0.00000 -0.00000 1.83791 R7 2.54863 0.00000 0.00000 0.00000 0.00000 2.54863 R8 2.53712 -0.00000 0.00000 0.00000 0.00000 2.53712 R9 2.72579 0.00000 0.00000 0.00000 0.00000 2.72579 R10 2.49241 0.00000 0.00000 -0.00000 -0.00000 2.49241 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49187 -0.00000 0.00000 -0.00000 -0.00000 2.49187 R13 2.45953 0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60092 0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19096 0.00000 0.00000 -0.00000 -0.00000 2.19096 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92501 -0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05480 0.00000 0.00000 0.00000 0.00000 2.05480 R21 2.94839 0.00000 0.00000 0.00000 0.00000 2.94839 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 -0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05907 -0.00000 0.00000 -0.00000 -0.00000 2.05907 R26 2.05670 -0.00000 0.00000 -0.00000 -0.00000 2.05670 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58397 -0.00000 0.00000 -0.00000 -0.00000 2.58397 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69667 0.00000 0.00000 0.00000 0.00000 2.69667 R33 2.64352 -0.00000 0.00000 -0.00000 -0.00000 2.64352 R34 2.64236 0.00000 0.00000 0.00000 0.00000 2.64236 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R38 2.04119 -0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64087 0.00000 0.00000 0.00000 0.00000 2.64087 R40 2.61221 -0.00000 0.00000 -0.00000 -0.00000 2.61221 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62874 -0.00000 0.00000 -0.00000 -0.00000 2.62874 R44 2.62672 -0.00000 0.00000 -0.00000 -0.00000 2.62672 R45 2.61242 0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85433 0.00000 0.00000 0.00000 0.00000 1.85433 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12737 0.00000 0.00000 0.00000 0.00000 2.12737 A5 2.23743 -0.00000 0.00000 -0.00000 -0.00000 2.23743 A6 1.78478 -0.00000 0.00000 -0.00000 -0.00000 1.78478 A7 1.78531 0.00000 0.00000 0.00000 0.00000 1.78531 A8 1.95806 0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01154 -0.00000 0.00000 0.00000 0.00000 2.01154 A10 2.12122 0.00000 0.00000 0.00000 0.00000 2.12122 A11 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13895 -0.00000 0.00000 -0.00000 -0.00000 2.13894 A14 2.21680 0.00000 0.00000 0.00000 0.00000 2.21680 A15 1.97138 0.00000 0.00000 0.00000 0.00000 1.97138 A16 1.87805 -0.00000 0.00000 0.00000 0.00000 1.87805 A17 1.88557 -0.00000 0.00000 -0.00000 -0.00000 1.88557 A18 1.93271 -0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.89600 -0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89845 0.00000 0.00000 0.00000 0.00000 1.89846 A21 1.91363 0.00000 0.00000 -0.00000 -0.00000 1.91363 A22 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A23 1.86737 -0.00000 0.00000 0.00000 0.00000 1.86737 A24 1.90082 -0.00000 0.00000 -0.00000 -0.00000 1.90082 A25 1.93953 0.00000 0.00000 0.00000 0.00000 1.93953 A26 1.91474 0.00000 0.00000 0.00000 0.00000 1.91474 A27 1.94185 0.00000 0.00000 -0.00000 -0.00000 1.94185 A28 1.91655 -0.00000 0.00000 -0.00000 -0.00000 1.91654 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.91611 0.00000 0.00000 0.00000 0.00000 1.91611 A31 1.91165 0.00000 0.00000 0.00000 0.00000 1.91165 A32 1.89729 -0.00000 0.00000 0.00000 0.00000 1.89729 A33 1.91840 0.00000 0.00000 0.00000 0.00000 1.91840 A34 1.92619 0.00000 0.00000 -0.00000 -0.00000 1.92619 A35 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A36 1.89860 -0.00000 0.00000 -0.00000 -0.00000 1.89860 A37 1.89715 -0.00000 0.00000 -0.00000 -0.00000 1.89715 A38 1.89412 -0.00000 0.00000 0.00000 0.00000 1.89412 A39 1.98586 -0.00000 0.00000 -0.00000 -0.00000 1.98586 A40 2.15091 0.00000 0.00000 0.00000 0.00000 2.15092 A41 2.14637 0.00000 0.00000 -0.00000 -0.00000 2.14637 A42 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A43 2.10526 0.00000 0.00000 0.00000 0.00000 2.10526 A44 2.24839 -0.00000 0.00000 -0.00000 -0.00000 2.24838 A45 1.98930 -0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08563 0.00000 0.00000 -0.00000 -0.00000 2.08563 A47 2.20822 -0.00000 0.00000 -0.00000 -0.00000 2.20822 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.09200 0.00000 0.00000 -0.00000 -0.00000 2.09200 A50 2.07558 0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09869 -0.00000 0.00000 -0.00000 -0.00000 2.09869 A53 2.07607 0.00000 0.00000 0.00000 0.00000 2.07607 A54 2.08995 -0.00000 0.00000 -0.00000 -0.00000 2.08995 A55 2.09985 0.00000 0.00000 0.00000 0.00000 2.09985 A56 2.09336 -0.00000 0.00000 0.00000 0.00000 2.09336 A57 2.09376 0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09498 -0.00000 0.00000 -0.00000 -0.00000 2.09498 A59 2.09444 0.00000 0.00000 0.00000 0.00000 2.09444 A60 2.08976 -0.00000 0.00000 -0.00000 -0.00000 2.08976 A61 2.09333 0.00000 0.00000 -0.00000 -0.00000 2.09333 A62 2.10009 0.00000 0.00000 0.00000 0.00000 2.10009 A63 2.10828 -0.00000 0.00000 -0.00000 -0.00000 2.10828 A64 2.08217 0.00000 0.00000 -0.00000 -0.00000 2.08217 A65 2.09272 -0.00000 0.00000 0.00000 0.00000 2.09272 A66 2.10367 -0.00000 0.00000 0.00000 0.00000 2.10367 A67 2.13468 0.00000 0.00000 0.00000 0.00000 2.13468 A68 2.04482 -0.00000 0.00000 -0.00000 -0.00000 2.04482 A69 2.08939 0.00000 0.00000 0.00000 0.00000 2.08939 A70 2.09042 -0.00000 0.00000 -0.00000 -0.00000 2.09042 A71 2.10338 -0.00000 0.00000 0.00000 0.00000 2.10338 A72 2.06839 0.00000 0.00000 0.00000 0.00000 2.06839 A73 2.07459 -0.00000 0.00000 -0.00000 -0.00000 2.07459 A74 2.14020 0.00000 0.00000 0.00000 0.00000 2.14020 A75 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 A76 2.09992 0.00000 0.00000 0.00000 0.00000 2.09992 A77 2.12063 0.00000 0.00000 0.00000 0.00000 2.12063 A78 2.07782 -0.00000 0.00000 0.00000 0.00000 2.07782 A79 2.12174 0.00000 0.00000 0.00000 0.00000 2.12174 A80 2.08362 0.00000 0.00000 -0.00000 -0.00000 2.08362 A81 2.07383 0.00000 0.00000 0.00000 0.00000 2.07383 A82 2.05767 -0.00000 0.00000 -0.00000 -0.00000 2.05767 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 A85 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D1 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D2 3.13291 0.00000 0.00000 0.00001 0.00001 3.13292 D3 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D4 -3.12095 -0.00000 0.00000 0.00000 0.00000 -3.12095 D5 1.24344 -0.00000 0.00000 0.00001 0.00001 1.24345 D6 -0.85140 0.00000 0.00000 0.00001 0.00001 -0.85139 D7 -2.93464 -0.00000 0.00000 0.00001 0.00001 -2.93463 D8 0.00645 -0.00000 0.00000 -0.00000 -0.00000 0.00645 D9 3.07608 -0.00000 0.00000 -0.00000 -0.00000 3.07608 D10 -0.00818 0.00000 0.00000 0.00000 0.00000 -0.00818 D11 -3.13728 0.00000 0.00000 0.00000 0.00000 -3.13728 D12 -3.07202 0.00000 0.00000 0.00000 0.00000 -3.07202 D13 0.08207 -0.00000 0.00000 -0.00000 -0.00000 0.08207 D14 -1.34769 -0.00000 0.00000 -0.00001 -0.00001 -1.34770 D15 2.79691 -0.00000 0.00000 -0.00001 -0.00001 2.79690 D16 0.74991 -0.00000 0.00000 -0.00001 -0.00001 0.74991 D17 1.70769 -0.00000 0.00000 -0.00000 -0.00000 1.70769 D18 -0.43089 -0.00000 0.00000 -0.00000 -0.00000 -0.43090 D19 -2.47788 0.00000 0.00000 -0.00000 -0.00000 -2.47789 D20 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00287 D21 3.13049 0.00000 0.00000 0.00000 0.00000 3.13049 D22 -0.00180 0.00000 0.00000 0.00000 0.00000 -0.00180 D23 -3.13501 0.00000 0.00000 0.00000 0.00000 -3.13501 D24 0.00589 -0.00000 0.00000 -0.00000 -0.00000 0.00589 D25 3.13429 0.00000 0.00000 0.00000 0.00000 3.13429 D26 -0.00628 -0.00000 0.00000 0.00000 0.00000 -0.00628 D27 -3.13868 -0.00000 0.00000 -0.00001 -0.00001 -3.13869 D28 0.01062 -0.00000 0.00000 -0.00000 -0.00000 0.01062 D29 -3.13839 -0.00000 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0.00000 0.00000 3.13688 D85 0.00445 -0.00000 0.00000 0.00000 0.00000 0.00445 D86 3.13881 -0.00000 0.00000 -0.00000 -0.00000 3.13881 D87 -3.12359 -0.00000 0.00000 0.00000 0.00000 -3.12359 D88 0.01076 0.00000 0.00000 0.00000 0.00000 0.01076 D89 3.13788 0.00000 0.00000 0.00000 0.00000 3.13788 D90 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D91 0.00350 0.00000 0.00000 0.00000 0.00000 0.00350 D92 -3.13561 0.00000 0.00000 0.00000 0.00000 -3.13561 D93 -3.14056 0.00000 0.00000 -0.00000 -0.00000 -3.14056 D94 0.00355 0.00000 0.00000 -0.00000 -0.00000 0.00355 D95 -0.00145 0.00000 0.00000 -0.00000 -0.00000 -0.00145 D96 -3.14052 0.00000 0.00000 -0.00000 -0.00000 -3.14052 D97 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D98 -3.13370 0.00000 0.00000 -0.00000 -0.00000 -3.13370 D99 3.14001 -0.00000 0.00000 -0.00000 -0.00000 3.14001 D100 0.00536 0.00000 0.00000 -0.00000 -0.00000 0.00536 D101 3.13376 0.00000 0.00000 0.00000 0.00000 3.13376 D102 -0.00917 0.00000 0.00000 -0.00000 -0.00000 -0.00917 D103 -0.00150 0.00000 0.00000 -0.00000 -0.00000 -0.00150 D104 3.13876 -0.00000 0.00000 -0.00000 -0.00000 3.13875 D105 0.02865 0.00000 0.00000 0.00000 0.00000 0.02865 D106 -3.13394 -0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11940 0.00000 0.00000 0.00000 0.00000 -3.11940 D108 0.00120 0.00000 0.00000 -0.00000 -0.00000 0.00120 D109 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D110 -0.00129 -0.00000 0.00000 0.00000 0.00000 -0.00129 D111 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D112 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D113 -3.13827 0.00000 0.00000 0.00000 0.00000 -3.13827 D114 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D115 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D116 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D117 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D118 3.13423 -0.00000 0.00000 0.00000 0.00000 3.13423 D119 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12265 -0.00000 0.00000 -0.00000 -0.00000 3.12265 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 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=-1.755037D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902559 8.103164 6.706897 2 9 0 -1.698138 11.030767 3.033314 3 9 0 2.321059 9.169924 -0.074333 4 8 0 1.177347 8.315345 4.492189 5 7 0 1.079664 11.286622 4.980819 6 7 0 2.365386 11.070323 5.325873 7 7 0 2.158745 13.024929 4.211951 8 7 0 -0.480471 7.326284 6.511768 9 7 0 3.576949 4.014942 12.028668 10 6 0 2.968333 12.140036 4.844478 11 6 0 0.977419 12.448242 4.315448 12 6 0 0.046909 10.313781 5.240814 13 6 0 0.063492 9.133608 4.239442 14 6 0 -1.258088 8.319200 4.395837 15 6 0 -1.262395 7.089513 3.487064 16 6 0 -1.427845 7.895333 5.824282 17 6 0 -2.170508 7.374876 8.072265 18 6 0 -0.877182 7.027858 7.795471 19 6 0 2.820674 4.525117 11.313128 20 6 0 0.069114 6.385339 8.712503 21 6 0 -0.209282 6.270936 10.078633 22 6 0 0.686434 5.660014 10.934122 23 6 0 1.889784 5.153198 10.432596 24 6 0 2.181271 5.264683 9.070398 25 6 0 1.275632 5.875346 8.223215 26 6 0 0.192691 9.629689 2.811837 27 6 0 1.221298 9.171734 1.994937 28 6 0 1.317615 9.628089 0.693558 29 6 0 0.423889 10.533473 0.153339 30 6 0 -0.604498 11.000355 0.960159 31 6 0 -0.698083 10.542384 2.259013 32 1 0 4.028999 12.289412 4.960860 33 1 0 0.037732 12.824085 3.946415 34 1 0 0.992103 7.854245 5.328244 35 1 0 -2.085123 8.974984 4.125259 36 1 0 -2.727341 7.232238 8.981989 37 1 0 -1.127412 6.672885 10.482563 38 1 0 0.464624 5.578243 11.988085 39 1 0 3.110517 4.872011 8.683990 40 1 0 1.494771 5.956434 7.169152 41 1 0 1.937716 8.464932 2.381629 42 1 0 0.534353 10.864934 -0.868190 43 1 0 -1.329098 11.713532 0.596343 44 1 0 -0.907564 10.831498 5.209362 45 1 0 0.199092 9.920990 6.243255 46 1 0 -0.411926 6.452170 3.721640 47 1 0 -2.177885 6.517981 3.627580 48 1 0 -1.197570 7.387336 2.442090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849402 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647105 4.215477 4.784507 0.000000 5 N 5.382550 3.402120 5.619256 3.012771 0.000000 6 N 6.201814 4.665792 5.725007 3.113899 1.348677 7 N 7.487678 4.499046 5.767117 4.818906 2.185700 8 N 2.551103 5.225471 7.390826 2.793797 4.523505 9 N 9.328388 12.568402 13.214905 9.002781 10.430049 10 C 7.364259 5.127060 5.782321 4.237924 2.077012 11 C 6.297059 3.288115 5.641181 4.141503 1.342585 12 C 3.966811 2.903844 5.893297 2.414969 1.442428 13 C 3.993446 2.856099 4.868940 1.405029 2.493534 14 C 2.844636 3.066384 5.789339 2.437343 3.822680 15 C 3.752992 3.991146 5.463772 2.909516 5.033117 16 C 1.731180 4.206365 7.104402 2.955995 4.301147 17 C 1.711879 6.243372 9.474356 4.990948 5.951673 18 C 2.538391 6.274981 8.760765 4.097607 5.467045 19 C 8.171608 11.458554 12.308457 7.974432 9.425879 20 C 3.975452 7.546944 9.488607 4.771180 6.242535 21 C 4.688220 8.631871 10.857692 6.108249 7.266787 22 C 6.059643 9.846518 11.669513 6.985003 8.200924 23 C 6.749050 10.107837 11.256804 6.767213 8.246032 24 C 6.283982 9.205646 9.944674 5.592352 7.362197 25 C 4.971888 7.896629 8.988685 4.459127 6.311374 26 C 5.204069 2.363748 3.615427 2.349602 2.869953 27 C 6.352212 3.613493 2.343365 2.640379 3.661735 28 C 7.503033 4.066538 1.344051 4.021513 4.603038 29 C 7.740850 3.611724 2.347415 4.930863 4.929689 30 C 6.833725 2.344130 3.602712 4.781159 4.368530 31 C 5.531110 1.355791 4.055043 3.669335 3.335042 32 H 8.283707 6.172497 6.164530 4.913733 3.115215 33 H 6.209079 2.657628 5.893462 4.682449 2.125889 34 H 4.138966 4.753356 5.717077 0.972583 3.451027 35 H 2.844841 2.359735 6.090076 3.348653 4.011425 36 H 2.442388 7.132658 10.547888 6.047976 6.851326 37 H 4.410499 8.649171 11.383111 6.625267 7.511786 38 H 6.753080 10.704927 12.721967 8.011751 9.059008 39 H 7.106780 9.642799 9.787927 5.758896 7.680174 40 H 4.915144 7.283452 7.967267 3.582087 5.776852 41 H 6.501314 4.497515 2.583741 2.248333 3.931155 42 H 8.764797 4.498138 2.587584 5.970553 5.889490 43 H 7.269760 2.557575 4.499266 5.745221 5.020759 44 H 3.696812 2.323768 6.411105 3.345477 2.051449 45 H 3.624872 3.890348 6.706621 2.569302 2.057693 46 H 4.223836 4.805381 5.409695 2.567286 5.213664 47 H 3.538382 4.576959 6.401364 3.903287 5.931511 48 H 4.648438 3.724877 4.678756 3.271748 5.180287 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850060 6.687987 0.000000 9 N 9.806821 12.012170 7.606828 0.000000 10 C 1.318929 1.355934 6.151936 10.862787 0.000000 11 C 2.201380 1.318640 5.760531 11.720574 2.082932 12 C 2.440272 3.587302 3.289163 9.910172 3.467998 13 C 3.198423 4.419640 2.953943 9.960781 4.224072 14 C 4.643620 5.818286 2.463277 10.008213 5.715130 15 C 5.691122 6.889037 3.133097 10.287431 6.726769 16 C 4.971677 6.463435 1.301527 8.865653 6.189015 17 C 6.463229 8.097379 2.300812 7.744388 7.715766 18 C 5.740617 7.617305 1.376347 6.843749 7.044907 19 C 8.882243 11.095570 6.465072 1.159408 9.992609 20 C 6.220225 8.288889 2.455740 5.377791 7.515559 21 C 7.228538 9.254292 3.729588 4.819511 8.481742 22 C 7.971372 10.079546 4.867785 3.501338 9.180496 23 C 7.830529 10.036579 5.070829 2.586426 9.011451 24 C 6.910921 9.155678 4.228671 3.501590 8.108536 25 C 6.047308 8.245402 2.849241 4.820646 7.316245 26 C 3.621658 4.165734 4.410023 11.310550 4.258834 27 C 4.001089 4.543244 5.167539 11.524641 4.470216 28 C 4.963487 4.962369 6.510221 12.848997 5.124928 29 C 5.550921 5.068472 7.178686 13.908862 5.573332 30 C 5.280583 4.723194 6.658419 13.740174 5.399252 31 C 4.366829 4.258928 5.336345 12.503182 4.762325 32 H 2.094521 2.144691 6.882824 10.891515 1.077437 33 H 3.224369 2.146985 6.088956 12.467953 3.140519 34 H 3.497009 5.416931 1.961618 8.143546 4.744210 35 H 5.063492 5.866855 3.314897 10.914437 6.006018 36 H 7.350779 8.954461 3.340548 7.705668 8.581736 37 H 7.624208 9.511459 4.075865 5.620152 8.857362 38 H 8.840865 10.899148 5.825710 3.483120 10.017824 39 H 7.088811 9.347463 4.861810 3.484106 8.221086 40 H 5.505225 7.690872 2.492032 5.632029 6.768488 41 H 3.954685 4.918588 4.919572 10.749644 4.542487 42 H 6.462297 5.754308 8.247162 14.916726 6.339142 43 H 6.035842 5.192055 7.413526 14.629957 6.057762 44 H 3.283719 3.899772 3.763668 10.633871 4.107066 45 H 2.618279 4.195339 2.695627 8.930975 3.814373 46 H 5.622665 7.074596 2.924651 9.531942 6.711091 47 H 6.652017 7.841443 3.442834 10.486257 7.718284 48 H 5.880072 6.795566 4.132824 11.228158 6.761241 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439163 1.547846 0.000000 14 C 4.696056 2.528904 1.560223 0.000000 15 C 5.866768 3.896899 2.549975 1.529057 0.000000 16 C 5.365711 2.892097 2.503823 1.499645 2.477762 17 C 7.054230 4.644482 4.772256 3.903893 4.682965 18 C 6.703034 4.263509 4.238443 3.656524 4.326033 19 C 10.730379 8.836029 8.881288 8.881457 9.192108 20 C 7.544395 5.242688 5.249885 4.912727 5.438197 21 C 8.531217 6.309891 6.508874 6.131031 6.725168 22 C 9.485333 7.381077 7.567869 7.321311 7.829436 23 C 9.563973 7.548669 7.585128 7.508337 7.869305 24 C 8.698410 6.686898 6.541536 6.558260 6.808998 25 C 7.652616 5.486728 5.287343 5.200094 5.508803 26 C 3.289512 2.527679 1.516853 2.516187 3.004280 27 C 4.022406 3.635818 2.525820 3.555065 3.568027 28 C 4.602943 4.770995 3.793498 4.696201 4.572143 29 C 4.614747 5.106150 4.334252 5.072557 5.081155 30 C 3.982060 4.384030 3.832056 4.406774 4.702422 31 C 3.266271 3.081949 2.546910 3.134035 3.707948 32 H 3.123128 4.454047 5.119061 6.635896 7.563721 33 H 1.077243 2.824390 3.702182 4.709047 5.898021 34 H 4.704337 2.636353 1.919525 2.479703 3.009572 35 H 4.634529 2.753616 2.157487 1.089612 2.153875 36 H 7.918873 5.584690 5.822002 4.936900 5.688641 37 H 8.707374 6.489305 6.815421 6.306795 7.009194 38 H 10.311605 8.253815 8.534810 8.253654 8.805333 39 H 9.001863 7.131200 6.870194 7.025388 7.144768 40 H 7.110193 4.980086 4.552603 4.566417 4.737468 41 H 4.530849 3.894654 2.722372 3.780401 3.654378 42 H 5.438131 6.153153 5.413603 6.115847 6.037412 43 H 4.437518 5.042203 4.676269 5.095360 5.453648 44 H 2.639337 1.086296 2.183238 2.663895 4.134570 45 H 3.272496 1.087351 2.157226 2.846412 4.213051 46 H 6.183507 4.174979 2.772047 2.157853 1.088361 47 H 6.752563 4.686185 3.498522 2.163477 1.088354 48 H 5.818317 4.236232 2.805391 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715939 6.598199 5.684343 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714135 3.015063 2.496367 3.708436 1.398893 22 C 5.964670 4.392390 3.763910 2.446757 2.417182 23 C 6.305754 5.195478 4.257332 1.427018 2.791367 24 C 5.521169 4.938336 3.753446 2.446555 2.417678 25 C 4.140534 3.761284 2.479084 3.709155 1.398279 26 C 3.835224 6.192010 5.722828 10.258406 6.734904 27 C 4.828150 7.187973 6.530392 10.534597 7.363234 28 C 6.071599 8.466952 7.874992 11.877490 8.739431 29 C 6.522905 8.911622 8.507896 12.899062 9.517991 30 C 5.829129 8.135019 7.910536 12.682447 9.047152 31 C 4.500064 6.781964 6.560209 11.426555 7.714736 32 H 7.059077 8.501023 7.732372 10.104238 8.038258 33 H 5.474202 7.182815 7.017731 11.440546 8.010869 34 H 2.470606 4.214446 3.203803 7.088413 3.802999 35 H 2.117625 4.259869 4.326763 9.774130 5.691204 36 H 3.478434 1.076107 2.207416 6.598726 2.934283 37 H 4.825373 2.718525 2.721963 4.570573 2.155799 38 H 6.851483 5.050293 4.634634 2.667511 3.396655 39 H 6.157527 5.876033 4.619402 2.667716 3.397220 40 H 3.756287 4.032599 2.677010 4.580308 2.144386 41 H 4.848021 7.102750 6.268853 9.801705 6.920719 42 H 7.580100 9.971384 9.579906 13.921388 10.586448 43 H 6.474545 8.684544 8.601582 13.555198 9.809011 44 H 3.044648 4.662561 4.599626 9.535521 5.744060 45 H 2.631682 3.929756 3.455135 7.854410 4.314500 46 H 2.745162 4.782461 4.140529 8.473130 5.014437 47 H 2.699103 4.526538 4.395807 9.382150 5.560849 48 H 3.427872 5.713635 5.374994 10.150561 6.475072 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782773 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015555 9.053927 8.999725 7.885259 6.674643 27 C 8.706740 9.619110 9.369610 8.139333 7.047026 28 C 10.083725 11.000597 10.733167 9.484548 8.413119 29 C 10.820424 11.834052 11.694414 10.505354 9.356629 30 C 10.279599 11.387084 11.407793 10.316706 9.085846 31 C 8.923601 10.050470 10.126591 9.085141 7.826143 32 H 8.965304 9.528982 9.243467 8.345611 7.704818 33 H 8.978244 10.028597 10.214849 9.380539 8.252780 34 H 5.149406 6.027764 5.844304 4.703580 3.518137 35 H 6.802449 8.064190 8.377854 7.511514 6.139680 36 H 2.909871 4.235158 5.267306 5.289004 4.294262 37 H 1.080595 2.125994 3.378671 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399720 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286560 9.087266 8.705627 7.418931 6.424051 42 H 11.894987 12.899956 12.734555 11.526087 10.397073 43 H 10.990435 12.148132 12.253614 11.212491 9.951795 44 H 6.707915 7.877687 8.206730 7.445665 6.197830 45 H 5.310347 6.355914 6.568170 5.796807 4.631027 46 H 6.362803 7.338514 7.212637 6.061683 4.841979 47 H 6.749260 7.894680 8.044676 7.085003 5.784430 48 H 7.780735 8.868354 8.852757 7.736710 6.467167 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390002 2.373276 2.711019 2.385951 1.380404 32 H 5.139035 5.138073 5.713502 6.260383 6.255922 33 H 3.393442 4.306827 4.736409 4.447858 3.557552 34 H 3.181755 3.591552 4.973208 5.854978 5.614919 35 H 2.709641 3.938198 4.876653 4.949765 4.038842 36 H 7.234993 8.256651 9.528896 9.938483 9.113448 37 H 8.326187 9.154260 10.513610 11.135687 10.472660 38 H 10.034524 10.646536 12.028930 12.830322 12.335212 39 H 8.101320 8.173139 9.470046 10.584995 10.536389 40 H 5.845888 6.097987 7.446190 8.444981 8.270409 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140641 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898798 4.197546 5.176108 5.236884 4.263342 45 H 3.443766 4.433339 5.668864 6.124765 5.451778 46 H 3.360048 3.611779 4.716678 5.485288 5.324363 47 H 3.995972 4.611114 5.522660 5.913015 5.448152 48 H 2.664148 3.038905 3.795325 4.214936 3.949907 31 32 33 34 35 31 C 0.000000 32 H 5.718163 0.000000 33 H 2.931708 4.152732 0.000000 34 H 4.416221 5.387802 5.245912 0.000000 35 H 2.804193 7.004724 4.399327 3.488919 0.000000 36 H 7.763592 9.348402 8.016944 5.250810 5.199753 37 H 9.098578 9.413987 9.050748 5.696925 6.828776 38 H 10.984053 10.350190 10.832954 7.057754 8.936615 39 H 9.377574 8.350038 9.753056 4.964114 8.038102 40 H 7.067462 7.169761 7.724870 2.691338 5.585031 41 H 3.358316 5.064834 5.006068 3.154308 4.414028 42 H 3.376734 6.944027 5.221621 6.904316 5.947109 43 H 2.129375 6.934685 3.784777 6.532455 4.530394 44 H 2.971873 5.153341 2.541461 3.533682 2.451238 45 H 4.131010 4.682109 3.705330 2.395318 3.255530 46 H 4.353276 7.438472 6.391714 2.553093 3.054028 47 H 4.500957 8.579771 6.691604 3.837536 2.508616 48 H 3.199584 7.595497 5.774704 3.652746 2.478192 36 37 38 39 40 36 H 0.000000 37 H 2.263707 0.000000 38 H 4.686251 2.449371 0.000000 39 H 6.303971 4.943486 4.291451 0.000000 40 H 4.768677 4.285771 4.942301 2.466038 0.000000 41 H 8.176004 8.844861 10.138390 7.348761 5.423019 42 H 10.993687 12.213694 13.900998 11.567017 9.466501 43 H 9.610210 11.098925 13.062580 11.485932 9.182605 44 H 5.522588 6.719304 8.685083 7.983326 5.777390 45 H 4.826393 5.502866 7.206457 6.318684 4.272443 46 H 5.800080 6.802258 8.358600 6.287243 3.970716 47 H 5.429711 6.936734 8.818390 7.499580 5.132881 48 H 6.718224 8.072457 9.857064 7.990481 5.625059 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517424 0.000000 44 H 4.657503 6.246349 4.715466 0.000000 45 H 4.478289 7.181649 6.118512 1.767102 0.000000 46 H 3.371595 6.436961 6.187941 4.651611 4.331812 47 H 4.720295 6.816464 6.074750 4.766779 4.906348 48 H 3.315854 5.104037 4.705322 4.427658 4.776916 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389123 0.0704130 0.0657429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6405675920 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6007157497 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 738. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 3442 3301. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 738. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2756 2670. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000063 0.000005638 0.000002215 2 9 0.000002887 0.000004219 0.000002022 3 9 -0.000002746 -0.000002389 -0.000001220 4 8 -0.000000998 -0.000001331 -0.000000739 5 7 0.000004719 -0.000001351 0.000000293 6 7 0.000004419 -0.000003674 -0.000001054 7 7 0.000007586 -0.000002957 -0.000000192 8 7 -0.000001413 0.000001243 0.000000254 9 7 -0.000003618 -0.000007413 -0.000003309 10 6 0.000006177 -0.000004604 -0.000001045 11 6 0.000006401 -0.000001137 0.000000373 12 6 0.000003204 0.000000725 0.000000637 13 6 0.000000156 0.000000671 0.000000379 14 6 -0.000001122 0.000003190 0.000001030 15 6 -0.000004028 0.000003356 0.000000773 16 6 -0.000000813 0.000003173 0.000001196 17 6 -0.000000337 0.000003995 0.000001476 18 6 -0.000001072 0.000001774 0.000000470 19 6 -0.000003227 -0.000005885 -0.000002648 20 6 -0.000001584 -0.000000282 -0.000000310 21 6 -0.000000911 -0.000000037 -0.000000100 22 6 -0.000001393 -0.000001914 -0.000000862 23 6 -0.000002608 -0.000003996 -0.000001884 24 6 -0.000003380 -0.000004199 -0.000001988 25 6 -0.000002937 -0.000002318 -0.000001291 26 6 0.000000160 0.000000827 0.000000419 27 6 -0.000001234 -0.000000854 -0.000000513 28 6 -0.000001284 -0.000000726 -0.000000497 29 6 -0.000000074 0.000001012 0.000000419 30 6 0.000001362 0.000002753 0.000001194 31 6 0.000001377 0.000002712 0.000001202 32 1 0.000006535 -0.000006673 -0.000001761 33 1 0.000006750 0.000000940 0.000001147 34 1 -0.000001332 -0.000001206 -0.000000558 35 1 -0.000000111 0.000004755 0.000001791 36 1 0.000000101 0.000004827 0.000001843 37 1 0.000000152 0.000001511 0.000000604 38 1 -0.000000799 -0.000001723 -0.000000756 39 1 -0.000004427 -0.000005798 -0.000002776 40 1 -0.000003500 -0.000002495 -0.000001397 41 1 -0.000002267 -0.000002269 -0.000001139 42 1 -0.000000173 0.000001063 0.000000388 43 1 0.000002435 0.000004137 0.000001898 44 1 0.000004030 0.000002357 0.000001390 45 1 0.000003075 0.000000062 0.000000409 46 1 -0.000005006 0.000001760 0.000000067 47 1 -0.000004972 0.000005023 0.000001326 48 1 -0.000004222 0.000003508 0.000000824 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007586 RMS 0.000002781 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 0.000000043 Search for a local minimum. Step number 179 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 179 DE= -5.91D-12 DEPred=-1.76D-11 R= 3.37D-01 Trust test= 3.37D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-3.63818647D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18302831D-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 3.27146 0.00000 0.00000 0.00000 0.00000 3.27146 R2 3.23498 -0.00000 0.00000 -0.00000 -0.00000 3.23498 R3 2.56207 -0.00000 0.00000 -0.00000 -0.00000 2.56207 R4 2.53989 -0.00000 0.00000 -0.00000 -0.00000 2.53989 R5 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R6 1.83791 0.00000 0.00000 0.00000 0.00000 1.83791 R7 2.54863 -0.00000 0.00000 -0.00000 -0.00000 2.54863 R8 2.53712 0.00000 0.00000 -0.00000 -0.00000 2.53712 R9 2.72579 -0.00000 0.00000 -0.00000 -0.00000 2.72579 R10 2.49241 0.00000 0.00000 0.00000 0.00000 2.49241 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49187 0.00000 0.00000 0.00000 0.00000 2.49187 R13 2.45953 -0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60092 -0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19096 0.00000 0.00000 0.00000 0.00000 2.19096 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05480 -0.00000 0.00000 -0.00000 -0.00000 2.05480 R21 2.94839 -0.00000 0.00000 -0.00000 -0.00000 2.94839 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 -0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05907 0.00000 0.00000 0.00000 0.00000 2.05907 R26 2.05670 0.00000 0.00000 0.00000 0.00000 2.05670 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58397 0.00000 0.00000 0.00000 0.00000 2.58397 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69667 -0.00000 0.00000 -0.00000 -0.00000 2.69667 R33 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R34 2.64236 -0.00000 0.00000 -0.00000 -0.00000 2.64236 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R38 2.04119 0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64087 -0.00000 0.00000 -0.00000 -0.00000 2.64087 R40 2.61221 0.00000 0.00000 0.00000 0.00000 2.61221 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62874 0.00000 0.00000 0.00000 0.00000 2.62874 R44 2.62672 0.00000 0.00000 0.00000 0.00000 2.62672 R45 2.61242 -0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 -0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85433 0.00000 0.00000 -0.00000 -0.00000 1.85433 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12737 -0.00000 0.00000 -0.00000 -0.00000 2.12737 A5 2.23743 0.00000 0.00000 0.00000 0.00000 2.23743 A6 1.78478 0.00000 0.00000 0.00000 0.00000 1.78478 A7 1.78531 -0.00000 0.00000 -0.00000 -0.00000 1.78531 A8 1.95806 -0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01154 -0.00000 0.00000 -0.00000 -0.00000 2.01154 A10 2.12122 -0.00000 0.00000 -0.00000 -0.00000 2.12122 A11 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13894 0.00000 0.00000 0.00000 0.00000 2.13894 A14 2.21680 -0.00000 0.00000 -0.00000 -0.00000 2.21680 A15 1.97138 -0.00000 0.00000 -0.00000 -0.00000 1.97138 A16 1.87805 0.00000 0.00000 -0.00000 -0.00000 1.87805 A17 1.88557 0.00000 0.00000 0.00000 0.00000 1.88557 A18 1.93271 0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.89600 0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89846 -0.00000 0.00000 -0.00000 -0.00000 1.89845 A21 1.91363 -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=-1.699952D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902575 8.103131 6.706888 2 9 0 -1.698131 11.030781 3.033325 3 9 0 2.321038 9.169910 -0.074343 4 8 0 1.177340 8.315334 4.492181 5 7 0 1.079685 11.286609 4.980817 6 7 0 2.365407 11.070295 5.325861 7 7 0 2.158781 13.024907 4.211948 8 7 0 -0.480472 7.326295 6.511772 9 7 0 3.576964 4.014988 12.028683 10 6 0 2.968363 12.140003 4.844467 11 6 0 0.977449 12.448232 4.315450 12 6 0 0.046921 10.313778 5.240815 13 6 0 0.063490 9.133606 4.239442 14 6 0 -1.258095 8.319208 4.395840 15 6 0 -1.262418 7.089526 3.487061 16 6 0 -1.427850 7.895335 5.824284 17 6 0 -2.170524 7.374843 8.072255 18 6 0 -0.877189 7.027849 7.795470 19 6 0 2.820685 4.525152 11.313140 20 6 0 0.069110 6.385340 8.712505 21 6 0 -0.209312 6.270885 10.078624 22 6 0 0.686408 5.659974 10.934116 23 6 0 1.889790 5.153221 10.432605 24 6 0 2.181304 5.264756 9.070416 25 6 0 1.275660 5.875408 8.223230 26 6 0 0.192686 9.629688 2.811837 27 6 0 1.221285 9.171727 1.994932 28 6 0 1.317600 9.628082 0.693553 29 6 0 0.423879 10.533474 0.153340 30 6 0 -0.604500 11.000364 0.960165 31 6 0 -0.698083 10.542392 2.259018 32 1 0 4.029031 12.289366 4.960843 33 1 0 0.037764 12.824087 3.946424 34 1 0 0.992098 7.854239 5.328240 35 1 0 -2.085127 8.975000 4.125270 36 1 0 -2.727362 7.232189 8.981973 37 1 0 -1.127469 6.672784 10.482545 38 1 0 0.464576 5.578163 11.988072 39 1 0 3.110574 4.872134 8.684018 40 1 0 1.494821 5.956535 7.169175 41 1 0 1.937700 8.464917 2.381619 42 1 0 0.534341 10.864936 -0.868189 43 1 0 -1.329096 11.713547 0.596353 44 1 0 -0.907547 10.831506 5.209366 45 1 0 0.199103 9.920986 6.243256 46 1 0 -0.411950 6.452178 3.721625 47 1 0 -2.177910 6.517998 3.627583 48 1 0 -1.197602 7.387354 2.442088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849421 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647113 4.215477 4.784505 0.000000 5 N 5.382587 3.402121 5.619254 3.012769 0.000000 6 N 6.201849 4.665792 5.725001 3.113894 1.348676 7 N 7.487718 4.499051 5.767115 4.818904 2.185701 8 N 2.551103 5.225466 7.390825 2.793794 4.523494 9 N 9.328390 12.568390 13.214909 9.002779 10.430019 10 C 7.364296 5.127062 5.782316 4.237920 2.077012 11 C 6.297099 3.288120 5.641180 4.141502 1.342585 12 C 3.966845 2.903843 5.893296 2.414970 1.442428 13 C 3.993458 2.856098 4.868940 1.405029 2.493534 14 C 2.844634 3.066383 5.789337 2.437343 3.822680 15 C 3.752972 3.991142 5.463768 2.909517 5.033116 16 C 1.731180 4.206367 7.104400 2.955996 4.301152 17 C 1.711879 6.243384 9.474357 4.990956 5.951702 18 C 2.538391 6.274984 8.760767 4.097611 5.467052 19 C 8.171610 11.458544 12.308461 7.974430 9.425853 20 C 3.975452 7.546942 9.488609 4.771182 6.242531 21 C 4.688219 8.631884 10.857705 6.108266 7.266818 22 C 6.059643 9.846527 11.669527 6.985018 8.200943 23 C 6.749052 10.107830 11.256808 6.767213 8.246012 24 C 6.283985 9.205624 9.944666 5.592334 7.362139 25 C 4.971891 7.896608 8.988675 4.459106 6.311319 26 C 5.204079 2.363748 3.615427 2.349601 2.869952 27 C 6.352216 3.613493 2.343365 2.640378 3.661733 28 C 7.503036 4.066538 1.344051 4.021512 4.603037 29 C 7.740856 3.611725 2.347415 4.930862 4.929688 30 C 6.833735 2.344130 3.602713 4.781159 4.368530 31 C 5.531123 1.355791 4.055043 3.669335 3.335042 32 H 8.283743 6.172499 6.164523 4.913728 3.115215 33 H 6.209121 2.657636 5.893464 4.682451 2.125890 34 H 4.138973 4.753355 5.717078 0.972583 3.451020 35 H 2.844842 2.359734 6.090077 3.348652 4.011425 36 H 2.442387 7.132673 10.547889 6.047985 6.851363 37 H 4.410498 8.649201 11.383134 6.625298 7.511852 38 H 6.753079 10.704944 12.721987 8.011773 9.059047 39 H 7.106783 9.642765 9.787909 5.758865 7.680085 40 H 4.915148 7.283417 7.967244 3.582041 5.776758 41 H 6.501315 4.497515 2.583741 2.248332 3.931153 42 H 8.764802 4.498138 2.587584 5.970552 5.889489 43 H 7.269771 2.557575 4.499266 5.745220 5.020760 44 H 3.696855 2.323765 6.411103 3.345478 2.051449 45 H 3.624908 3.890346 6.706622 2.569305 2.057693 46 H 4.223820 4.805374 5.409682 2.567284 5.213661 47 H 3.538348 4.576958 6.401361 3.903286 5.931510 48 H 4.648418 3.724869 4.678756 3.271754 5.180287 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850046 6.687976 0.000000 9 N 9.806786 12.012128 7.606829 0.000000 10 C 1.318929 1.355934 6.151923 10.862745 0.000000 11 C 2.201379 1.318640 5.760521 11.720540 2.082932 12 C 2.440272 3.587302 3.289154 9.910153 3.467998 13 C 3.198420 4.419641 2.953939 9.960775 4.224070 14 C 4.643617 5.818287 2.463279 10.008216 5.715128 15 C 5.691118 6.889036 3.133110 10.287454 6.726766 16 C 4.971679 6.463440 1.301527 8.865655 6.189018 17 C 6.463258 8.097411 2.300812 7.744389 7.715797 18 C 5.740623 7.617312 1.376348 6.843750 7.044913 19 C 8.882212 11.095534 6.465074 1.159408 9.992572 20 C 6.220219 8.288883 2.455740 5.377792 7.515552 21 C 7.228573 9.254327 3.729591 4.819511 8.481779 22 C 7.971395 10.079567 4.867788 3.501339 9.180519 23 C 7.830505 10.036551 5.070831 2.586426 9.011422 24 C 6.910851 9.155608 4.228670 3.501590 8.108460 25 C 6.047242 8.245339 2.849239 4.820646 7.316176 26 C 3.621654 4.165735 4.410020 11.310545 4.258832 27 C 4.001083 4.543243 5.167537 11.524640 4.470212 28 C 4.963481 4.962369 6.510220 12.848997 5.124924 29 C 5.550917 5.068473 7.178684 13.908860 5.573330 30 C 5.280581 4.723196 6.658416 13.740168 5.399252 31 C 4.366827 4.258931 5.336342 12.503175 4.762325 32 H 2.094521 2.144691 6.882810 10.891467 1.077437 33 H 3.224369 2.146985 6.088949 12.467922 3.140519 34 H 3.496998 5.416923 1.961616 8.143544 4.744200 35 H 5.063490 5.866857 3.314896 10.914437 6.006018 36 H 7.350817 8.954502 3.340548 7.705671 8.581776 37 H 7.624282 9.511535 4.075871 5.620152 8.857441 38 H 8.840912 10.899194 5.825714 3.483120 10.017873 39 H 7.088702 9.347355 4.861808 3.484106 8.220968 40 H 5.505112 7.690768 2.492028 5.632028 6.768373 41 H 3.954679 4.918586 4.919571 10.749646 4.542482 42 H 6.462293 5.754309 8.247160 14.916724 6.339140 43 H 6.035841 5.192059 7.413523 14.629949 6.057763 44 H 3.283720 3.899771 3.763663 10.633853 4.107066 45 H 2.618281 4.195340 2.695616 8.930954 3.814374 46 H 5.622658 7.074591 2.924670 9.531974 6.711083 47 H 6.652013 7.841443 3.442845 10.486282 7.718282 48 H 5.880070 6.795566 4.132836 11.228185 6.761240 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439164 1.547847 0.000000 14 C 4.696058 2.528905 1.560222 0.000000 15 C 5.866768 3.896900 2.549975 1.529058 0.000000 16 C 5.365717 2.892102 2.503824 1.499645 2.477762 17 C 7.054261 4.644508 4.772266 3.903892 4.682954 18 C 6.703042 4.263516 4.238446 3.656525 4.326036 19 C 10.730349 8.836012 8.881283 8.881461 9.192130 20 C 7.544391 5.242685 5.249885 4.912729 5.438208 21 C 8.531249 6.309917 6.508890 6.131036 6.725170 22 C 9.485352 7.381092 7.567880 7.321316 7.829442 23 C 9.563950 7.548656 7.585124 7.508341 7.869324 24 C 8.698350 6.686857 6.541517 6.558262 6.809028 25 C 7.652561 5.486687 5.287323 5.200095 5.508831 26 C 3.289512 2.527678 1.516853 2.516186 3.004277 27 C 4.022406 3.635817 2.525820 3.555064 3.568024 28 C 4.602943 4.770995 3.793498 4.696199 4.572139 29 C 4.614747 5.106149 4.334252 5.072556 5.081149 30 C 3.982062 4.384029 3.832056 4.406773 4.702416 31 C 3.266274 3.081948 2.546910 3.134034 3.707944 32 H 3.123128 4.454047 5.119058 6.635894 7.563716 33 H 1.077244 2.824391 3.702185 4.709051 5.898024 34 H 4.704331 2.636349 1.919525 2.479705 3.009580 35 H 4.634531 2.753615 2.157486 1.089612 2.153875 36 H 7.918912 5.584721 5.822014 4.936899 5.688626 37 H 8.707442 6.489359 6.815451 6.306802 7.009186 38 H 10.311645 8.253846 8.534829 8.253660 8.805334 39 H 9.001771 7.131138 6.870162 7.025387 7.144806 40 H 7.110102 4.980016 4.552562 4.566416 4.737510 41 H 4.530848 3.894654 2.722372 3.780400 3.654375 42 H 5.438132 6.153152 5.413603 6.115845 6.037406 43 H 4.437521 5.042202 4.676269 5.095359 5.453642 44 H 2.639337 1.086296 2.183238 2.663897 4.134571 45 H 3.272496 1.087351 2.157227 2.846412 4.213053 46 H 6.183504 4.174980 2.772044 2.157853 1.088361 47 H 6.752564 4.686186 3.498521 2.163478 1.088354 48 H 5.818317 4.236233 2.805393 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715940 6.598200 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218385 0.000000 21 C 4.714137 3.015061 2.496367 3.708436 1.398893 22 C 5.964672 4.392389 3.763910 2.446757 2.417182 23 C 6.305755 5.195479 4.257333 1.427018 2.791368 24 C 5.521170 4.938339 3.753447 2.446555 2.417679 25 C 4.140534 3.761287 2.479084 3.709156 1.398278 26 C 3.835225 6.192017 5.722830 10.258402 6.734905 27 C 4.828150 7.187977 6.530394 10.534597 7.363236 28 C 6.071598 8.466955 7.874994 11.877491 8.739433 29 C 6.522904 8.911627 8.507898 12.899060 9.517992 30 C 5.829130 8.135026 7.910539 12.682443 9.047152 31 C 4.500065 6.781973 6.560212 11.426549 7.714736 32 H 7.059079 8.501053 7.732377 10.104197 8.038250 33 H 5.474211 7.182846 7.017739 11.440519 8.010866 34 H 2.470607 4.214453 3.203806 7.088411 3.803001 35 H 2.117625 4.259869 4.326763 9.774130 5.691204 36 H 3.478433 1.076107 2.207416 6.598729 2.934285 37 H 4.825377 2.718520 2.721964 4.570572 2.155799 38 H 6.851485 5.050291 4.634635 2.667511 3.396656 39 H 6.157526 5.876036 4.619403 2.667716 3.397221 40 H 3.756286 4.032605 2.677012 4.580308 2.144386 41 H 4.848019 7.102753 6.268855 9.801708 6.920721 42 H 7.580100 9.971388 9.579908 13.921387 10.586449 43 H 6.474547 8.684553 8.601585 13.555192 9.809011 44 H 3.044657 4.662592 4.599636 9.535506 5.744060 45 H 2.631687 3.929785 3.455143 7.854390 4.314496 46 H 2.745164 4.782454 4.140538 8.473161 5.014455 47 H 2.699100 4.526515 4.395805 9.382173 5.560856 48 H 3.427872 5.713625 5.374998 10.150586 6.475084 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421629 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015570 9.053939 8.999723 7.885242 6.674625 27 C 8.706754 9.619123 9.369611 8.139320 7.047012 28 C 10.083739 11.000610 10.733169 9.484536 8.413106 29 C 10.820438 11.834064 11.694413 10.505340 9.356615 30 C 10.279613 11.387094 11.407790 10.316689 9.085829 31 C 8.923615 10.050480 10.126587 9.085122 7.826124 32 H 8.965342 9.529007 9.243435 8.345527 7.704744 33 H 8.978273 10.028614 10.214829 9.380487 8.252733 34 H 5.149422 6.027777 5.844304 4.703563 3.518117 35 H 6.802451 8.064192 8.377854 7.511512 6.139677 36 H 2.909867 4.235156 5.267308 5.289009 4.294268 37 H 1.080595 2.125993 3.378670 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399719 3.862673 39 H 3.863039 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286575 9.087279 8.705630 7.418920 6.424039 42 H 11.895001 12.899968 12.734554 11.526074 10.397060 43 H 10.990449 12.148142 12.253610 11.212473 9.951778 44 H 6.707941 7.877703 8.206719 7.445630 6.197796 45 H 5.310376 6.355931 6.568154 5.796760 4.630980 46 H 6.362811 7.338529 7.212665 6.061724 4.842018 47 H 6.749250 7.894678 8.044695 7.085039 5.784465 48 H 7.780739 8.868364 8.852779 7.736741 6.467195 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425216 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390003 2.373277 2.711019 2.385951 1.380404 32 H 5.139032 5.138067 5.713497 6.260380 6.255922 33 H 3.393446 4.306830 4.736412 4.447862 3.557557 34 H 3.181755 3.591552 4.973208 5.854978 5.614918 35 H 2.709641 3.938198 4.876654 4.949766 4.038842 36 H 7.235002 8.256656 9.528900 9.938489 9.113456 37 H 8.326215 9.154286 10.513635 11.135713 10.472687 38 H 10.034543 10.646556 12.028950 12.830341 12.335231 39 H 8.101291 8.173114 9.470023 10.584970 10.536361 40 H 5.845853 6.097956 7.446163 8.444953 8.270379 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898796 4.197544 5.176106 5.236880 4.263339 45 H 3.443766 4.433340 5.668865 6.124764 5.451778 46 H 3.360040 3.611768 4.716665 5.485276 5.324353 47 H 3.995971 4.611112 5.522658 5.913013 5.448151 48 H 2.664147 3.038906 3.795324 4.214931 3.949900 31 32 33 34 35 31 C 0.000000 32 H 5.718163 0.000000 33 H 2.931713 4.152732 0.000000 34 H 4.416220 5.387791 5.245909 0.000000 35 H 2.804194 7.004722 4.399332 3.488920 0.000000 36 H 7.763603 9.348442 8.016982 5.250819 5.199752 37 H 9.098606 9.414069 9.050812 5.696952 6.828782 38 H 10.984071 10.350243 10.832991 7.057773 8.936618 39 H 9.377544 8.349906 9.752976 4.964085 8.038098 40 H 7.067429 7.169637 7.724792 2.691292 5.585026 41 H 3.358316 5.064827 5.006070 3.154309 4.414028 42 H 3.376734 6.944024 5.221624 6.904316 5.947109 43 H 2.129375 6.934686 3.784783 6.532454 4.530395 44 H 2.971870 5.153341 2.541460 3.533680 2.451238 45 H 4.131009 4.682110 3.705329 2.395315 3.255527 46 H 4.353268 7.438463 6.391714 2.553104 3.054028 47 H 4.500956 8.579766 6.691610 3.837542 2.508618 48 H 3.199578 7.595495 5.774706 3.652759 2.478190 36 37 38 39 40 36 H 0.000000 37 H 2.263694 0.000000 38 H 4.686246 2.449369 0.000000 39 H 6.303978 4.943485 4.291451 0.000000 40 H 4.768686 4.285772 4.942301 2.466036 0.000000 41 H 8.176007 8.844886 10.138411 7.348739 5.422989 42 H 10.993691 12.213719 13.901017 11.566993 9.466475 43 H 9.610221 11.098953 13.062598 11.485902 9.182575 44 H 5.522624 6.719357 8.685113 7.983271 5.777332 45 H 4.826427 5.502925 7.206490 6.318615 4.272363 46 H 5.800070 6.802255 8.358609 6.287294 3.970773 47 H 5.429683 6.936706 8.818378 7.499631 5.132939 48 H 6.718209 8.072452 9.857069 7.990520 5.625099 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657501 6.246345 4.715463 0.000000 45 H 4.478291 7.181648 6.118511 1.767101 0.000000 46 H 3.371585 6.436948 6.187931 4.651612 4.331816 47 H 4.720293 6.816462 6.074749 4.766782 4.906349 48 H 3.315858 5.104032 4.705313 4.427656 4.776918 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389119 0.0704132 0.0657428 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6404132339 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6005613970 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1665. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 1301 829. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1665. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3007 1519. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000136 0.000005676 0.000002157 2 9 0.000002872 0.000004332 0.000001980 3 9 -0.000002692 -0.000002395 -0.000001292 4 8 -0.000001134 -0.000001322 -0.000000533 5 7 0.000004749 -0.000001120 -0.000000118 6 7 0.000004768 -0.000003732 -0.000000638 7 7 0.000007099 -0.000003156 -0.000000348 8 7 -0.000001490 0.000001261 0.000000380 9 7 -0.000003644 -0.000007442 -0.000003299 10 6 0.000006205 -0.000004819 -0.000001030 11 6 0.000006366 -0.000000687 0.000000471 12 6 0.000003041 0.000000407 0.000000580 13 6 0.000000373 0.000000886 0.000000282 14 6 -0.000001124 0.000003125 0.000001129 15 6 -0.000004014 0.000003382 0.000000829 16 6 -0.000000985 0.000003112 0.000001029 17 6 -0.000000156 0.000004004 0.000001523 18 6 -0.000001119 0.000001611 0.000000563 19 6 -0.000003167 -0.000005877 -0.000002661 20 6 -0.000001668 -0.000000203 -0.000000294 21 6 -0.000000824 -0.000000055 -0.000000158 22 6 -0.000001384 -0.000001841 -0.000000927 23 6 -0.000002747 -0.000003942 -0.000001841 24 6 -0.000003479 -0.000004201 -0.000002098 25 6 -0.000002873 -0.000002384 -0.000001226 26 6 0.000000165 0.000000892 0.000000282 27 6 -0.000001269 -0.000000833 -0.000000456 28 6 -0.000001408 -0.000000714 -0.000000386 29 6 -0.000000040 0.000001052 0.000000364 30 6 0.000001378 0.000002720 0.000001240 31 6 0.000001509 0.000002527 0.000001159 32 1 0.000006576 -0.000006643 -0.000001747 33 1 0.000006890 0.000000829 0.000001216 34 1 -0.000001308 -0.000001141 -0.000000672 35 1 -0.000000125 0.000004723 0.000001825 36 1 0.000000130 0.000004811 0.000001897 37 1 0.000000145 0.000001585 0.000000625 38 1 -0.000000787 -0.000001700 -0.000000758 39 1 -0.000004414 -0.000005838 -0.000002789 40 1 -0.000003501 -0.000002535 -0.000001393 41 1 -0.000002294 -0.000002215 -0.000001152 42 1 -0.000000174 0.000001061 0.000000393 43 1 0.000002397 0.000004158 0.000001889 44 1 0.000004075 0.000002306 0.000001403 45 1 0.000003155 0.000000084 0.000000411 46 1 -0.000005044 0.000001766 0.000000052 47 1 -0.000004967 0.000005015 0.000001313 48 1 -0.000004202 0.000003473 0.000000826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007442 RMS 0.000002782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000233 RMS 0.000000050 Search for a local minimum. Step number 180 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 180 DE= 1.00D-11 DEPred=-1.70D-11 R=-5.89D-01 Trust test=-5.89D-01 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-4.78362020D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18302824D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004316 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 -0.00000 0.00000 -0.00000 -0.00000 3.27146 R2 3.23498 0.00000 0.00000 0.00000 0.00000 3.23498 R3 2.56207 0.00000 0.00000 0.00000 0.00000 2.56207 R4 2.53989 0.00000 0.00000 0.00000 0.00000 2.53989 R5 2.65512 -0.00000 0.00000 -0.00000 -0.00000 2.65512 R6 1.83791 -0.00000 0.00000 -0.00000 -0.00000 1.83791 R7 2.54863 0.00000 0.00000 0.00000 0.00000 2.54863 R8 2.53712 -0.00000 0.00000 0.00000 0.00000 2.53712 R9 2.72579 0.00000 0.00000 0.00000 0.00000 2.72579 R10 2.49241 -0.00000 0.00000 -0.00000 -0.00000 2.49241 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49187 -0.00000 0.00000 -0.00000 -0.00000 2.49187 R13 2.45953 0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19096 0.00000 0.00000 -0.00000 -0.00000 2.19096 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92501 -0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05480 0.00000 0.00000 0.00000 0.00000 2.05480 R21 2.94839 0.00000 0.00000 0.00000 0.00000 2.94839 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05907 -0.00000 0.00000 -0.00000 -0.00000 2.05907 R26 2.05670 -0.00000 0.00000 -0.00000 -0.00000 2.05670 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58397 -0.00000 0.00000 -0.00000 -0.00000 2.58397 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69667 0.00000 0.00000 0.00000 0.00000 2.69667 R33 2.64352 -0.00000 0.00000 -0.00000 -0.00000 2.64352 R34 2.64236 0.00000 0.00000 0.00000 0.00000 2.64236 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R38 2.04119 -0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64087 0.00000 0.00000 0.00000 0.00000 2.64087 R40 2.61221 -0.00000 0.00000 -0.00000 -0.00000 2.61221 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62874 -0.00000 0.00000 0.00000 0.00000 2.62874 R44 2.62672 -0.00000 0.00000 0.00000 0.00000 2.62672 R45 2.61242 0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 -0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85433 -0.00000 0.00000 0.00000 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-0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D104 3.13876 -0.00000 0.00000 -0.00000 -0.00000 3.13875 D105 0.02865 0.00000 0.00000 0.00000 0.00000 0.02865 D106 -3.13394 -0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11940 0.00000 0.00000 0.00000 0.00000 -3.11940 D108 0.00120 0.00000 0.00000 -0.00000 -0.00000 0.00120 D109 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D110 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D111 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D112 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D113 -3.13827 0.00000 0.00000 0.00000 0.00000 -3.13827 D114 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D115 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D116 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D117 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D118 3.13423 -0.00000 0.00000 0.00000 0.00000 3.13423 D119 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12265 -0.00000 0.00000 -0.00000 -0.00000 3.12265 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000265 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-2.226657D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902557 8.103168 6.706898 2 9 0 -1.698139 11.030765 3.033313 3 9 0 2.321063 9.169926 -0.074331 4 8 0 1.177348 8.315346 4.492190 5 7 0 1.079661 11.286623 4.980819 6 7 0 2.365383 11.070327 5.325874 7 7 0 2.158740 13.024932 4.211952 8 7 0 -0.480471 7.326282 6.511767 9 7 0 3.576946 4.014936 12.028666 10 6 0 2.968329 12.140041 4.844479 11 6 0 0.977414 12.448244 4.315449 12 6 0 0.046907 10.313781 5.240814 13 6 0 0.063493 9.133608 4.239442 14 6 0 -1.258087 8.319198 4.395836 15 6 0 -1.262392 7.089511 3.487065 16 6 0 -1.427845 7.895333 5.824281 17 6 0 -2.170506 7.374881 8.072266 18 6 0 -0.877181 7.027859 7.795471 19 6 0 2.820672 4.525112 11.313126 20 6 0 0.069114 6.385339 8.712503 21 6 0 -0.209277 6.270943 10.078634 22 6 0 0.686437 5.660020 10.934122 23 6 0 1.889783 5.153195 10.432595 24 6 0 2.181266 5.264672 9.070395 25 6 0 1.275628 5.875337 8.223213 26 6 0 0.192692 9.629689 2.811837 27 6 0 1.221300 9.171736 1.994938 28 6 0 1.317617 9.628090 0.693559 29 6 0 0.423890 10.533473 0.153340 30 6 0 -0.604497 11.000354 0.960159 31 6 0 -0.698083 10.542383 2.259012 32 1 0 4.028994 12.289418 4.960861 33 1 0 0.037727 12.824085 3.946416 34 1 0 0.992104 7.854245 5.328245 35 1 0 -2.085123 8.974982 4.125258 36 1 0 -2.727338 7.232244 8.981991 37 1 0 -1.127404 6.672901 10.482565 38 1 0 0.464631 5.578256 11.988087 39 1 0 3.110508 4.871993 8.683986 40 1 0 1.494763 5.956419 7.169149 41 1 0 1.937719 8.464934 2.381631 42 1 0 0.534355 10.864934 -0.868189 43 1 0 -1.329098 11.713530 0.596342 44 1 0 -0.907566 10.831497 5.209362 45 1 0 0.199091 9.920990 6.243255 46 1 0 -0.411923 6.452169 3.721642 47 1 0 -2.177882 6.517978 3.627580 48 1 0 -1.197565 7.387333 2.442090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849399 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647104 4.215477 4.784507 0.000000 5 N 5.382545 3.402119 5.619256 3.012771 0.000000 6 N 6.201810 4.665792 5.725006 3.113900 1.348677 7 N 7.487672 4.499045 5.767117 4.818906 2.185700 8 N 2.551103 5.225472 7.390826 2.793797 4.523507 9 N 9.328388 12.568403 13.214905 9.002781 10.430053 10 C 7.364254 5.127059 5.782320 4.237925 2.077012 11 C 6.297054 3.288115 5.641181 4.141503 1.342585 12 C 3.966806 2.903844 5.893297 2.414969 1.442428 13 C 3.993444 2.856099 4.868941 1.405029 2.493534 14 C 2.844636 3.066384 5.789339 2.437343 3.822680 15 C 3.752994 3.991147 5.463773 2.909516 5.033117 16 C 1.731179 4.206364 7.104402 2.955995 4.301147 17 C 1.711879 6.243370 9.474356 4.990946 5.951668 18 C 2.538391 6.274981 8.760765 4.097607 5.467044 19 C 8.171608 11.458555 12.308457 7.974432 9.425883 20 C 3.975452 7.546944 9.488607 4.771179 6.242536 21 C 4.688220 8.631869 10.857690 6.108246 7.266782 22 C 6.059643 9.846517 11.669511 6.985001 8.200921 23 C 6.749050 10.107838 11.256804 6.767213 8.246035 24 C 6.283982 9.205649 9.944676 5.592354 7.362205 25 C 4.971888 7.896632 8.988687 4.459130 6.311382 26 C 5.204068 2.363748 3.615427 2.349602 2.869953 27 C 6.352211 3.613493 2.343365 2.640379 3.661734 28 C 7.503032 4.066538 1.344051 4.021513 4.603038 29 C 7.740850 3.611724 2.347415 4.930863 4.929689 30 C 6.833723 2.344130 3.602712 4.781160 4.368530 31 C 5.531108 1.355791 4.055043 3.669335 3.335042 32 H 8.283703 6.172496 6.164529 4.913734 3.115215 33 H 6.209073 2.657627 5.893463 4.682449 2.125889 34 H 4.138965 4.753357 5.717078 0.972583 3.451028 35 H 2.844841 2.359735 6.090076 3.348653 4.011425 36 H 2.442388 7.132656 10.547888 6.047975 6.851321 37 H 4.410499 8.649167 11.383107 6.625263 7.511776 38 H 6.753080 10.704924 12.721964 8.011747 9.059002 39 H 7.106780 9.642804 9.787931 5.758901 7.680187 40 H 4.915143 7.283458 7.967271 3.582094 5.776865 41 H 6.501313 4.497515 2.583741 2.248333 3.931155 42 H 8.764796 4.498138 2.587583 5.970553 5.889489 43 H 7.269758 2.557575 4.499266 5.745221 5.020758 44 H 3.696806 2.323769 6.411106 3.345477 2.051449 45 H 3.624867 3.890348 6.706621 2.569301 2.057693 46 H 4.223838 4.805381 5.409697 2.567286 5.213664 47 H 3.538387 4.576959 6.401365 3.903288 5.931511 48 H 4.648440 3.724878 4.678756 3.271748 5.180287 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850061 6.687989 0.000000 9 N 9.806827 12.012175 7.606828 0.000000 10 C 1.318929 1.355934 6.151938 10.862794 0.000000 11 C 2.201380 1.318640 5.760532 11.720579 2.082932 12 C 2.440272 3.587302 3.289164 9.910175 3.467998 13 C 3.198423 4.419640 2.953944 9.960782 4.224072 14 C 4.643620 5.818286 2.463277 10.008212 5.715130 15 C 5.691122 6.889037 3.133096 10.287428 6.726770 16 C 4.971677 6.463434 1.301527 8.865653 6.189014 17 C 6.463225 8.097375 2.300812 7.744388 7.715762 18 C 5.740617 7.617304 1.376347 6.843748 7.044907 19 C 8.882247 11.095575 6.465072 1.159408 9.992614 20 C 6.220226 8.288889 2.455739 5.377791 7.515560 21 C 7.228533 9.254287 3.729588 4.819511 8.481737 22 C 7.971369 10.079542 4.867785 3.501338 9.180493 23 C 7.830533 10.036582 5.070829 2.586426 9.011455 24 C 6.910931 9.155688 4.228671 3.501590 8.108547 25 C 6.047318 8.245412 2.849241 4.820646 7.316256 26 C 3.621658 4.165734 4.410024 11.310551 4.258833 27 C 4.001088 4.543244 5.167540 11.524641 4.470216 28 C 4.963486 4.962369 6.510221 12.848997 5.124927 29 C 5.550920 5.068472 7.178687 13.908863 5.573331 30 C 5.280582 4.723193 6.658419 13.740175 5.399251 31 C 4.366828 4.258927 5.336346 12.503183 4.762324 32 H 2.094521 2.144691 6.882826 10.891522 1.077437 33 H 3.224369 2.146985 6.088956 12.467957 3.140519 34 H 3.497010 5.416932 1.961618 8.143547 4.744211 35 H 5.063492 5.866855 3.314897 10.914437 6.006018 36 H 7.350774 8.954455 3.340548 7.705667 8.581730 37 H 7.624197 9.511448 4.075864 5.620153 8.857351 38 H 8.840859 10.899141 5.825710 3.483120 10.017817 39 H 7.088827 9.347479 4.861810 3.484106 8.221104 40 H 5.505242 7.690888 2.492033 5.632029 6.768505 41 H 3.954685 4.918588 4.919573 10.749644 4.542487 42 H 6.462296 5.754307 8.247162 14.916726 6.339141 43 H 6.035841 5.192054 7.413526 14.629958 6.057761 44 H 3.283719 3.899772 3.763668 10.633873 4.107066 45 H 2.618279 4.195339 2.695629 8.930978 3.814372 46 H 5.622665 7.074597 2.924649 9.531938 6.711091 47 H 6.652017 7.841443 3.442833 10.486254 7.718285 48 H 5.880072 6.795566 4.132822 11.228155 6.761241 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439163 1.547846 0.000000 14 C 4.696056 2.528904 1.560223 0.000000 15 C 5.866768 3.896899 2.549976 1.529057 0.000000 16 C 5.365710 2.892096 2.503823 1.499645 2.477763 17 C 7.054225 4.644478 4.772254 3.903893 4.682967 18 C 6.703033 4.263508 4.238442 3.656524 4.326033 19 C 10.730383 8.836031 8.881288 8.881456 9.192105 20 C 7.544396 5.242688 5.249884 4.912727 5.438196 21 C 8.531212 6.309887 6.508872 6.131031 6.725168 22 C 9.485330 7.381074 7.567867 7.321310 7.829435 23 C 9.563976 7.548671 7.585128 7.508336 7.869303 24 C 8.698418 6.686904 6.541539 6.558260 6.808994 25 C 7.652624 5.486733 5.287346 5.200094 5.508799 26 C 3.289512 2.527679 1.516853 2.516187 3.004281 27 C 4.022406 3.635818 2.525820 3.555065 3.568028 28 C 4.602943 4.770995 3.793498 4.696201 4.572144 29 C 4.614747 5.106150 4.334252 5.072557 5.081156 30 C 3.982059 4.384030 3.832056 4.406774 4.702423 31 C 3.266271 3.081949 2.546910 3.134035 3.707949 32 H 3.123128 4.454047 5.119061 6.635897 7.563721 33 H 1.077243 2.824390 3.702182 4.709046 5.898021 34 H 4.704338 2.636353 1.919526 2.479702 3.009571 35 H 4.634528 2.753616 2.157487 1.089612 2.153875 36 H 7.918867 5.584686 5.822001 4.936900 5.688643 37 H 8.707363 6.489297 6.815417 6.306793 7.009195 38 H 10.311598 8.253810 8.534807 8.253653 8.805333 39 H 9.001877 7.131209 6.870199 7.025388 7.144763 40 H 7.110207 4.980097 4.552609 4.566418 4.737462 41 H 4.530849 3.894654 2.722372 3.780402 3.654379 42 H 5.438131 6.153153 5.413603 6.115847 6.037413 43 H 4.437517 5.042203 4.676269 5.095360 5.453648 44 H 2.639337 1.086296 2.183238 2.663894 4.134570 45 H 3.272496 1.087351 2.157226 2.846412 4.213051 46 H 6.183508 4.174979 2.772048 2.157853 1.088361 47 H 6.752563 4.686185 3.498522 2.163477 1.088354 48 H 5.818318 4.236232 2.805391 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715938 6.598198 5.684343 0.000000 20 C 3.586473 2.530809 1.466033 4.218384 0.000000 21 C 4.714134 3.015063 2.496367 3.708436 1.398893 22 C 5.964670 4.392390 3.763909 2.446757 2.417182 23 C 6.305754 5.195477 4.257332 1.427018 2.791367 24 C 5.521169 4.938336 3.753446 2.446555 2.417678 25 C 4.140534 3.761284 2.479084 3.709155 1.398279 26 C 3.835224 6.192009 5.722827 10.258406 6.734904 27 C 4.828151 7.187972 6.530392 10.534597 7.363234 28 C 6.071599 8.466951 7.874992 11.877490 8.739431 29 C 6.522905 8.911621 8.507896 12.899062 9.517991 30 C 5.829129 8.135018 7.910536 12.682448 9.047152 31 C 4.500063 6.781963 6.560209 11.426556 7.714736 32 H 7.059077 8.501019 7.732372 10.104245 8.038259 33 H 5.474201 7.182810 7.017729 11.440549 8.010869 34 H 2.470605 4.214445 3.203802 7.088413 3.802999 35 H 2.117625 4.259869 4.326763 9.774130 5.691204 36 H 3.478434 1.076107 2.207416 6.598726 2.934283 37 H 4.825372 2.718526 2.721963 4.570573 2.155798 38 H 6.851482 5.050293 4.634634 2.667511 3.396655 39 H 6.157527 5.876032 4.619402 2.667716 3.397220 40 H 3.756287 4.032599 2.677010 4.580308 2.144386 41 H 4.848021 7.102750 6.268853 9.801705 6.920719 42 H 7.580100 9.971383 9.579906 13.921388 10.586448 43 H 6.474545 8.684543 8.601582 13.555199 9.809011 44 H 3.044647 4.662556 4.599625 9.535523 5.744059 45 H 2.631681 3.929751 3.455134 7.854412 4.314500 46 H 2.745162 4.782462 4.140528 8.473126 5.014435 47 H 2.699104 4.526541 4.395808 9.382148 5.560848 48 H 3.427872 5.713637 5.374994 10.150558 6.475071 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782773 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015552 9.053925 8.999726 7.885261 6.674646 27 C 8.706738 9.619108 9.369610 8.139335 7.047028 28 C 10.083723 11.000596 10.733168 9.484550 8.413121 29 C 10.820422 11.834050 11.694414 10.505357 9.356631 30 C 10.279597 11.387082 11.407794 10.316708 9.085848 31 C 8.923599 10.050468 10.126592 9.085143 7.826145 32 H 8.965298 9.528979 9.243472 8.345623 7.704829 33 H 8.978239 10.028594 10.214851 9.380546 8.252787 34 H 5.149404 6.027762 5.844304 4.703582 3.518140 35 H 6.802448 8.064189 8.377854 7.511515 6.139681 36 H 2.909872 4.235159 5.267305 5.289003 4.294261 37 H 1.080596 2.125994 3.378671 3.863241 3.393426 38 H 2.140089 1.080150 2.152042 3.399720 3.862674 39 H 3.863040 3.400032 2.151018 1.080278 2.141447 40 H 3.386411 3.862158 3.383975 2.136478 1.079651 41 H 8.286558 9.087264 8.705627 7.418933 6.424054 42 H 11.894985 12.899954 12.734555 11.526089 10.397075 43 H 10.990433 12.148130 12.253615 11.212493 9.951797 44 H 6.707911 7.877684 8.206731 7.445670 6.197835 45 H 5.310343 6.355911 6.568172 5.796813 4.631034 46 H 6.362802 7.338513 7.212633 6.061678 4.841974 47 H 6.749262 7.894681 8.044673 7.084997 5.784425 48 H 7.780735 8.868353 8.852754 7.736706 6.467163 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390003 2.373276 2.711019 2.385951 1.380404 32 H 5.139035 5.138073 5.713501 6.260382 6.255921 33 H 3.393442 4.306828 4.736410 4.447859 3.557552 34 H 3.181755 3.591552 4.973208 5.854978 5.614919 35 H 2.709641 3.938198 4.876653 4.949765 4.038842 36 H 7.234992 8.256650 9.528895 9.938483 9.113446 37 H 8.326183 9.154256 10.513606 11.135683 10.472656 38 H 10.034521 10.646533 12.028928 12.830319 12.335209 39 H 8.101324 8.173143 9.470050 10.584999 10.536394 40 H 5.845893 6.097992 7.446195 8.444985 8.270414 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140641 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898799 4.197546 5.176109 5.236884 4.263343 45 H 3.443766 4.433339 5.668864 6.124765 5.451779 46 H 3.360050 3.611781 4.716680 5.485290 5.324365 47 H 3.995972 4.611115 5.522661 5.913016 5.448153 48 H 2.664148 3.038905 3.795326 4.214937 3.949908 31 32 33 34 35 31 C 0.000000 32 H 5.718162 0.000000 33 H 2.931708 4.152732 0.000000 34 H 4.416221 5.387804 5.245912 0.000000 35 H 2.804193 7.004723 4.399326 3.488918 0.000000 36 H 7.763591 9.348396 8.016938 5.250809 5.199753 37 H 9.098573 9.413975 9.050738 5.696921 6.828774 38 H 10.984050 10.350182 10.832948 7.057751 8.936614 39 H 9.377579 8.350058 9.753067 4.964118 8.038103 40 H 7.067467 7.169779 7.724882 2.691345 5.585032 41 H 3.358316 5.064834 5.006068 3.154309 4.414028 42 H 3.376734 6.944025 5.221621 6.904316 5.947109 43 H 2.129375 6.934684 3.784777 6.532455 4.530394 44 H 2.971874 5.153341 2.541460 3.533682 2.451238 45 H 4.131010 4.682109 3.705330 2.395318 3.255530 46 H 4.353277 7.438473 6.391715 2.553092 3.054028 47 H 4.500957 8.579771 6.691604 3.837536 2.508616 48 H 3.199585 7.595497 5.774705 3.652745 2.478193 36 37 38 39 40 36 H 0.000000 37 H 2.263709 0.000000 38 H 4.686252 2.449371 0.000000 39 H 6.303970 4.943486 4.291451 0.000000 40 H 4.768676 4.285771 4.942301 2.466038 0.000000 41 H 8.176004 8.844858 10.138387 7.348765 5.423024 42 H 10.993686 12.213690 13.900995 11.567021 9.466505 43 H 9.610209 11.098921 13.062577 11.485936 9.182609 44 H 5.522583 6.719295 8.685078 7.983334 5.777399 45 H 4.826388 5.502856 7.206452 6.318694 4.272455 46 H 5.800081 6.802259 8.358599 6.287236 3.970709 47 H 5.429715 6.936738 8.818392 7.499572 5.132873 48 H 6.718226 8.072458 9.857064 7.990475 5.625054 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517424 0.000000 44 H 4.657503 6.246349 4.715467 0.000000 45 H 4.478289 7.181648 6.118512 1.767102 0.000000 46 H 3.371597 6.436963 6.187942 4.651611 4.331812 47 H 4.720296 6.816465 6.074750 4.766778 4.906348 48 H 3.315854 5.104039 4.705323 4.427658 4.776916 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389123 0.0704130 0.0657429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6406030101 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6007511666 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= 0.000007 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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3314. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1270 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3314. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3022 763. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000089 0.000005624 0.000002223 2 9 0.000002902 0.000004206 0.000002022 3 9 -0.000002743 -0.000002391 -0.000001219 4 8 -0.000000982 -0.000001337 -0.000000770 5 7 0.000004666 -0.000001407 0.000000343 6 7 0.000004364 -0.000003648 -0.000001114 7 7 0.000007685 -0.000002965 -0.000000197 8 7 -0.000001416 0.000001254 0.000000209 9 7 -0.000003617 -0.000007410 -0.000003313 10 6 0.000006184 -0.000004519 -0.000001043 11 6 0.000006425 -0.000001190 0.000000400 12 6 0.000003219 0.000000766 0.000000637 13 6 0.000000111 0.000000652 0.000000373 14 6 -0.000001124 0.000003200 0.000001017 15 6 -0.000004025 0.000003363 0.000000771 16 6 -0.000000798 0.000003200 0.000001164 17 6 -0.000000375 0.000003995 0.000001495 18 6 -0.000001073 0.000001783 0.000000498 19 6 -0.000003223 -0.000005889 -0.000002637 20 6 -0.000001579 -0.000000299 -0.000000300 21 6 -0.000000920 -0.000000034 -0.000000098 22 6 -0.000001407 -0.000001919 -0.000000853 23 6 -0.000002593 -0.000004005 -0.000001878 24 6 -0.000003363 -0.000004201 -0.000001986 25 6 -0.000002958 -0.000002303 -0.000001300 26 6 0.000000149 0.000000824 0.000000422 27 6 -0.000001257 -0.000000849 -0.000000490 28 6 -0.000001262 -0.000000737 -0.000000507 29 6 -0.000000079 0.000001015 0.000000417 30 6 0.000001344 0.000002757 0.000001215 31 6 0.000001379 0.000002701 0.000001217 32 1 0.000006518 -0.000006678 -0.000001766 33 1 0.000006735 0.000000950 0.000001142 34 1 -0.000001331 -0.000001217 -0.000000549 35 1 -0.000000101 0.000004751 0.000001792 36 1 0.000000102 0.000004826 0.000001835 37 1 0.000000159 0.000001502 0.000000601 38 1 -0.000000799 -0.000001726 -0.000000755 39 1 -0.000004422 -0.000005796 -0.000002775 40 1 -0.000003496 -0.000002488 -0.000001405 41 1 -0.000002261 -0.000002276 -0.000001136 42 1 -0.000000171 0.000001065 0.000000379 43 1 0.000002437 0.000004137 0.000001897 44 1 0.000004034 0.000002365 0.000001392 45 1 0.000003067 0.000000059 0.000000412 46 1 -0.000005001 0.000001757 0.000000066 47 1 -0.000004972 0.000005024 0.000001327 48 1 -0.000004223 0.000003510 0.000000825 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007685 RMS 0.000002781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000266 RMS 0.000000056 Search for a local minimum. Step number 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= 9.09D-12 DEPred=-2.23D-11 R=-4.08D-01 Trust test=-4.08D-01 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 0 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-5.69888983D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18302832D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004604 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 0.00000 0.00000 0.00000 0.00000 3.27146 R2 3.23498 -0.00000 0.00000 -0.00000 -0.00000 3.23498 R3 2.56207 -0.00000 0.00000 -0.00000 -0.00000 2.56207 R4 2.53989 -0.00000 0.00000 -0.00000 -0.00000 2.53989 R5 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R6 1.83791 0.00000 0.00000 0.00000 0.00000 1.83791 R7 2.54863 -0.00000 0.00000 -0.00000 -0.00000 2.54863 R8 2.53712 0.00000 0.00000 -0.00000 -0.00000 2.53712 R9 2.72579 -0.00000 0.00000 -0.00000 -0.00000 2.72579 R10 2.49241 0.00000 0.00000 0.00000 0.00000 2.49241 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49187 0.00000 0.00000 0.00000 0.00000 2.49187 R13 2.45953 -0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19096 -0.00000 0.00000 0.00000 0.00000 2.19096 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05480 -0.00000 0.00000 -0.00000 -0.00000 2.05480 R21 2.94839 -0.00000 0.00000 -0.00000 -0.00000 2.94839 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 -0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05907 0.00000 0.00000 0.00000 0.00000 2.05907 R26 2.05670 0.00000 0.00000 0.00000 0.00000 2.05670 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58397 0.00000 0.00000 0.00000 0.00000 2.58397 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69667 -0.00000 0.00000 -0.00000 -0.00000 2.69667 R33 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R34 2.64236 -0.00000 0.00000 -0.00000 -0.00000 2.64236 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R38 2.04119 0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64087 -0.00000 0.00000 -0.00000 -0.00000 2.64087 R40 2.61221 0.00000 0.00000 0.00000 0.00000 2.61221 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62874 0.00000 0.00000 -0.00000 -0.00000 2.62874 R44 2.62672 -0.00000 0.00000 -0.00000 -0.00000 2.62672 R45 2.61242 -0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85433 0.00000 0.00000 -0.00000 -0.00000 1.85433 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12737 -0.00000 0.00000 0.00000 0.00000 2.12737 A5 2.23743 0.00000 0.00000 0.00000 0.00000 2.23743 A6 1.78478 0.00000 0.00000 0.00000 0.00000 1.78478 A7 1.78531 -0.00000 0.00000 -0.00000 -0.00000 1.78531 A8 1.95806 -0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01154 -0.00000 0.00000 -0.00000 -0.00000 2.01154 A10 2.12122 -0.00000 0.00000 -0.00000 -0.00000 2.12122 A11 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13894 -0.00000 0.00000 0.00000 0.00000 2.13894 A14 2.21680 -0.00000 0.00000 -0.00000 -0.00000 2.21680 A15 1.97138 -0.00000 0.00000 -0.00000 -0.00000 1.97138 A16 1.87805 0.00000 0.00000 -0.00000 -0.00000 1.87805 A17 1.88557 0.00000 0.00000 0.00000 0.00000 1.88557 A18 1.93271 0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.89600 0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89846 -0.00000 0.00000 -0.00000 -0.00000 1.89845 A21 1.91363 -0.00000 0.00000 0.00000 0.00000 1.91363 A22 1.92781 -0.00000 0.00000 0.00000 0.00000 1.92781 A23 1.86737 0.00000 0.00000 -0.00000 -0.00000 1.86737 A24 1.90082 0.00000 0.00000 0.00000 0.00000 1.90082 A25 1.93953 -0.00000 0.00000 -0.00000 -0.00000 1.93953 A26 1.91474 -0.00000 0.00000 -0.00000 -0.00000 1.91474 A27 1.94185 -0.00000 0.00000 -0.00000 -0.00000 1.94185 A28 1.91654 0.00000 0.00000 0.00000 0.00000 1.91655 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91611 0.00000 0.00000 -0.00000 -0.00000 1.91611 A31 1.91165 -0.00000 0.00000 -0.00000 -0.00000 1.91165 A32 1.89729 0.00000 0.00000 -0.00000 -0.00000 1.89729 A33 1.91840 -0.00000 0.00000 -0.00000 -0.00000 1.91840 A34 1.92619 -0.00000 0.00000 0.00000 0.00000 1.92619 A35 1.92875 -0.00000 0.00000 -0.00000 -0.00000 1.92875 A36 1.89860 0.00000 0.00000 0.00000 0.00000 1.89860 A37 1.89715 0.00000 0.00000 0.00000 0.00000 1.89715 A38 1.89412 0.00000 0.00000 -0.00000 -0.00000 1.89412 A39 1.98586 0.00000 0.00000 -0.00000 -0.00000 1.98586 A40 2.15092 0.00000 0.00000 -0.00000 -0.00000 2.15091 A41 2.14637 -0.00000 0.00000 0.00000 0.00000 2.14637 A42 1.92942 -0.00000 0.00000 0.00000 0.00000 1.92942 A43 2.10526 -0.00000 0.00000 -0.00000 -0.00000 2.10526 A44 2.24838 0.00000 0.00000 0.00000 0.00000 2.24839 A45 1.98931 -0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08563 -0.00000 0.00000 0.00000 0.00000 2.08563 A47 2.20822 0.00000 0.00000 0.00000 0.00000 2.20822 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.09200 -0.00000 0.00000 0.00000 0.00000 2.09200 A50 2.07558 -0.00000 0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09869 0.00000 0.00000 0.00000 0.00000 2.09869 A53 2.07607 -0.00000 0.00000 -0.00000 -0.00000 2.07607 A54 2.08995 0.00000 0.00000 0.00000 0.00000 2.08995 A55 2.09985 -0.00000 0.00000 -0.00000 -0.00000 2.09985 A56 2.09336 -0.00000 0.00000 -0.00000 -0.00000 2.09336 A57 2.09376 -0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09498 0.00000 0.00000 0.00000 0.00000 2.09498 A59 2.09444 -0.00000 0.00000 -0.00000 -0.00000 2.09444 A60 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A61 2.09333 -0.00000 0.00000 0.00000 0.00000 2.09333 A62 2.10009 -0.00000 0.00000 -0.00000 -0.00000 2.10009 A63 2.10828 0.00000 0.00000 0.00000 0.00000 2.10828 A64 2.08217 -0.00000 0.00000 0.00000 0.00000 2.08217 A65 2.09272 0.00000 0.00000 -0.00000 -0.00000 2.09272 A66 2.10367 0.00000 0.00000 -0.00000 -0.00000 2.10367 A67 2.13468 -0.00000 0.00000 -0.00000 -0.00000 2.13468 A68 2.04482 0.00000 0.00000 0.00000 0.00000 2.04482 A69 2.08939 -0.00000 0.00000 0.00000 0.00000 2.08939 A70 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A71 2.10338 0.00000 0.00000 -0.00000 -0.00000 2.10338 A72 2.06839 -0.00000 0.00000 -0.00000 -0.00000 2.06839 A73 2.07459 0.00000 0.00000 0.00000 0.00000 2.07459 A74 2.14020 -0.00000 0.00000 -0.00000 -0.00000 2.14020 A75 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 A76 2.09992 -0.00000 0.00000 -0.00000 -0.00000 2.09992 A77 2.12063 -0.00000 0.00000 -0.00000 -0.00000 2.12063 A78 2.07782 -0.00000 0.00000 -0.00000 -0.00000 2.07782 A79 2.12174 -0.00000 0.00000 -0.00000 -0.00000 2.12174 A80 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A81 2.07383 -0.00000 0.00000 -0.00000 -0.00000 2.07383 A82 2.05767 0.00000 0.00000 0.00000 0.00000 2.05767 A83 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 A85 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D1 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D2 3.13293 -0.00000 0.00000 -0.00001 -0.00001 3.13291 D3 0.00533 0.00000 0.00000 0.00000 0.00000 0.00533 D4 -3.12095 0.00000 0.00000 -0.00000 -0.00000 -3.12095 D5 1.24345 0.00000 0.00000 -0.00001 -0.00001 1.24344 D6 -0.85139 -0.00000 0.00000 -0.00001 -0.00001 -0.85140 D7 -2.93463 0.00000 0.00000 -0.00001 -0.00001 -2.93464 D8 0.00645 0.00000 0.00000 0.00000 0.00000 0.00645 D9 3.07608 0.00000 0.00000 0.00000 0.00000 3.07608 D10 -0.00818 -0.00000 0.00000 -0.00000 -0.00000 -0.00818 D11 -3.13728 -0.00000 0.00000 -0.00000 -0.00000 -3.13728 D12 -3.07202 -0.00000 0.00000 -0.00000 -0.00000 -3.07202 D13 0.08207 0.00000 0.00000 0.00000 0.00000 0.08207 D14 -1.34770 0.00000 0.00000 0.00000 0.00000 -1.34770 D15 2.79690 0.00000 0.00000 0.00001 0.00001 2.79690 D16 0.74991 0.00000 0.00000 0.00001 0.00001 0.74991 D17 1.70769 0.00000 0.00000 0.00000 0.00000 1.70769 D18 -0.43090 -0.00000 0.00000 0.00000 0.00000 -0.43089 D19 -2.47789 -0.00000 0.00000 0.00000 0.00000 -2.47788 D20 -0.00287 -0.00000 0.00000 -0.00000 -0.00000 -0.00287 D21 3.13049 -0.00000 0.00000 -0.00000 -0.00000 3.13049 D22 -0.00180 0.00000 0.00000 0.00000 0.00000 -0.00180 D23 -3.13501 -0.00000 0.00000 -0.00000 -0.00000 -3.13501 D24 0.00589 0.00000 0.00000 0.00000 0.00000 0.00589 D25 3.13429 -0.00000 0.00000 -0.00000 -0.00000 3.13429 D26 -0.00628 0.00000 0.00000 -0.00000 -0.00000 -0.00628 D27 -3.13869 0.00000 0.00000 0.00001 0.00001 -3.13868 D28 0.01062 0.00000 0.00000 0.00000 0.00000 0.01062 D29 -3.13840 0.00000 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0.00000 0.00000 0.00000 -0.00917 D103 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D104 3.13875 0.00000 0.00000 0.00000 0.00000 3.13876 D105 0.02865 -0.00000 0.00000 -0.00000 -0.00000 0.02865 D106 -3.13394 0.00000 0.00000 0.00000 0.00000 -3.13394 D107 -3.11940 -0.00000 0.00000 -0.00000 -0.00000 -3.11940 D108 0.00120 -0.00000 0.00000 0.00000 0.00000 0.00120 D109 3.14133 0.00000 0.00000 -0.00000 -0.00000 3.14133 D110 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D111 0.00109 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D112 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D113 -3.13827 -0.00000 0.00000 -0.00000 -0.00000 -3.13827 D114 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D115 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D117 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D118 3.13423 0.00000 0.00000 -0.00000 -0.00000 3.13423 D119 3.14144 -0.00000 0.00000 0.00000 0.00000 3.14144 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12265 0.00000 0.00000 0.00000 0.00000 3.12265 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 0.00000 0.00000 0.00000 0.00000 -0.01617 D124 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 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 0.000046 0.000004 NO Predicted change in Energy=-2.562055D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902576 8.103129 6.706887 2 9 0 -1.698130 11.030782 3.033326 3 9 0 2.321036 9.169909 -0.074344 4 8 0 1.177339 8.315333 4.492181 5 7 0 1.079686 11.286608 4.980817 6 7 0 2.365408 11.070293 5.325862 7 7 0 2.158785 13.024905 4.211948 8 7 0 -0.480473 7.326296 6.511772 9 7 0 3.576966 4.014991 12.028683 10 6 0 2.968365 12.140001 4.844468 11 6 0 0.977452 12.448231 4.315449 12 6 0 0.046921 10.313779 5.240814 13 6 0 0.063490 9.133606 4.239442 14 6 0 -1.258096 8.319209 4.395841 15 6 0 -1.262420 7.089527 3.487061 16 6 0 -1.427851 7.895336 5.824284 17 6 0 -2.170525 7.374841 8.072254 18 6 0 -0.877189 7.027849 7.795470 19 6 0 2.820686 4.525154 11.313140 20 6 0 0.069110 6.385340 8.712505 21 6 0 -0.209314 6.270880 10.078623 22 6 0 0.686406 5.659970 10.934115 23 6 0 1.889791 5.153222 10.432605 24 6 0 2.181306 5.264762 9.070417 25 6 0 1.275663 5.875413 8.223231 26 6 0 0.192685 9.629688 2.811837 27 6 0 1.221284 9.171726 1.994932 28 6 0 1.317599 9.628081 0.693553 29 6 0 0.423878 10.533474 0.153340 30 6 0 -0.604500 11.000364 0.960165 31 6 0 -0.698084 10.542392 2.259018 32 1 0 4.029034 12.289362 4.960844 33 1 0 0.037768 12.824087 3.946422 34 1 0 0.992098 7.854240 5.328241 35 1 0 -2.085128 8.975002 4.125271 36 1 0 -2.727364 7.232186 8.981972 37 1 0 -1.127473 6.672775 10.482544 38 1 0 0.464573 5.578156 11.988070 39 1 0 3.110579 4.872143 8.684020 40 1 0 1.494825 5.956543 7.169177 41 1 0 1.937699 8.464916 2.381619 42 1 0 0.534340 10.864935 -0.868189 43 1 0 -1.329096 11.713547 0.596353 44 1 0 -0.907546 10.831507 5.209365 45 1 0 0.199102 9.920987 6.243256 46 1 0 -0.411951 6.452179 3.721624 47 1 0 -2.177911 6.517999 3.627584 48 1 0 -1.197605 7.387356 2.442088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849422 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647113 4.215477 4.784505 0.000000 5 N 5.382590 3.402122 5.619254 3.012769 0.000000 6 N 6.201850 4.665793 5.725002 3.113894 1.348676 7 N 7.487722 4.499052 5.767115 4.818903 2.185701 8 N 2.551103 5.225466 7.390824 2.793794 4.523494 9 N 9.328390 12.568390 13.214908 9.002778 10.430017 10 C 7.364299 5.127064 5.782317 4.237920 2.077012 11 C 6.297103 3.288121 5.641178 4.141501 1.342585 12 C 3.966847 2.903843 5.893296 2.414970 1.442428 13 C 3.993459 2.856098 4.868940 1.405029 2.493534 14 C 2.844634 3.066383 5.789337 2.437343 3.822680 15 C 3.752970 3.991142 5.463767 2.909517 5.033116 16 C 1.731180 4.206367 7.104400 2.955996 4.301152 17 C 1.711879 6.243385 9.474357 4.990956 5.951704 18 C 2.538391 6.274984 8.760766 4.097611 5.467052 19 C 8.171610 11.458544 12.308460 7.974430 9.425851 20 C 3.975452 7.546942 9.488609 4.771182 6.242530 21 C 4.688219 8.631886 10.857706 6.108268 7.266821 22 C 6.059643 9.846528 11.669527 6.985019 8.200945 23 C 6.749052 10.107829 11.256807 6.767213 8.246010 24 C 6.283985 9.205622 9.944664 5.592332 7.362135 25 C 4.971891 7.896606 8.988674 4.459104 6.311314 26 C 5.204079 2.363748 3.615427 2.349601 2.869953 27 C 6.352216 3.613493 2.343365 2.640378 3.661733 28 C 7.503036 4.066538 1.344051 4.021512 4.603037 29 C 7.740856 3.611725 2.347415 4.930861 4.929689 30 C 6.833735 2.344130 3.602713 4.781159 4.368531 31 C 5.531124 1.355791 4.055043 3.669335 3.335043 32 H 8.283745 6.172500 6.164525 4.913727 3.115215 33 H 6.209125 2.657637 5.893462 4.682450 2.125890 34 H 4.138973 4.753355 5.717078 0.972583 3.451019 35 H 2.844842 2.359734 6.090077 3.348652 4.011425 36 H 2.442386 7.132674 10.547889 6.047986 6.851366 37 H 4.410498 8.649204 11.383135 6.625300 7.511858 38 H 6.753079 10.704946 12.721988 8.011775 9.059050 39 H 7.106783 9.642762 9.787906 5.758862 7.680078 40 H 4.915148 7.283414 7.967241 3.582038 5.776751 41 H 6.501315 4.497515 2.583741 2.248331 3.931153 42 H 8.764802 4.498138 2.587584 5.970552 5.889490 43 H 7.269772 2.557575 4.499266 5.745220 5.020761 44 H 3.696859 2.323765 6.411102 3.345479 2.051449 45 H 3.624910 3.890345 6.706622 2.569306 2.057693 46 H 4.223819 4.805373 5.409681 2.567283 5.213660 47 H 3.538345 4.576958 6.401361 3.903286 5.931511 48 H 4.648416 3.724868 4.678756 3.271755 5.180287 6 7 8 9 10 6 N 0.000000 7 N 2.259204 0.000000 8 N 4.850045 6.687975 0.000000 9 N 9.806782 12.012125 7.606829 0.000000 10 C 1.318929 1.355934 6.151922 10.862741 0.000000 11 C 2.201379 1.318640 5.760521 11.720538 2.082931 12 C 2.440272 3.587302 3.289154 9.910152 3.467998 13 C 3.198420 4.419641 2.953938 9.960774 4.224070 14 C 4.643617 5.818287 2.463279 10.008217 5.715128 15 C 5.691118 6.889036 3.133110 10.287455 6.726766 16 C 4.971679 6.463441 1.301527 8.865655 6.189018 17 C 6.463259 8.097414 2.300812 7.744390 7.715799 18 C 5.740623 7.617312 1.376348 6.843750 7.044913 19 C 8.882208 11.095531 6.465074 1.159408 9.992569 20 C 6.220218 8.288882 2.455740 5.377792 7.515551 21 C 7.228575 9.254330 3.729592 4.819511 8.481781 22 C 7.971396 10.079569 4.867789 3.501339 9.180520 23 C 7.830502 10.036549 5.070831 2.586426 9.011419 24 C 6.910845 9.155602 4.228670 3.501590 8.108453 25 C 6.047236 8.245334 2.849239 4.820647 7.316170 26 C 3.621655 4.165735 4.410020 11.310545 4.258833 27 C 4.001084 4.543243 5.167537 11.524640 4.470213 28 C 4.963483 4.962369 6.510219 12.848996 5.124926 29 C 5.550919 5.068474 7.178684 13.908859 5.573332 30 C 5.280583 4.723198 6.658416 13.740167 5.399254 31 C 4.366828 4.258932 5.336342 12.503174 4.762326 32 H 2.094521 2.144691 6.882808 10.891462 1.077437 33 H 3.224369 2.146985 6.088949 12.467921 3.140519 34 H 3.496997 5.416922 1.961616 8.143544 4.744198 35 H 5.063490 5.866858 3.314896 10.914437 6.006018 36 H 7.350818 8.954506 3.340548 7.705671 8.581778 37 H 7.624287 9.511541 4.075871 5.620152 8.857446 38 H 8.840914 10.899198 5.825714 3.483120 10.017876 39 H 7.088693 9.347345 4.861808 3.484106 8.220958 40 H 5.505103 7.690759 2.492028 5.632028 6.768363 41 H 3.954680 4.918585 4.919571 10.749645 4.542482 42 H 6.462295 5.754310 8.247160 14.916723 6.339142 43 H 6.035842 5.192061 7.413523 14.629948 6.057765 44 H 3.283720 3.899772 3.763663 10.633853 4.107066 45 H 2.618281 4.195340 2.695615 8.930953 3.814374 46 H 5.622657 7.074590 2.924671 9.531976 6.711083 47 H 6.652013 7.841444 3.442846 10.486283 7.718282 48 H 5.880071 6.795566 4.132837 11.228186 6.761240 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439163 1.547847 0.000000 14 C 4.696058 2.528905 1.560222 0.000000 15 C 5.866768 3.896900 2.549975 1.529058 0.000000 16 C 5.365717 2.892103 2.503824 1.499645 2.477762 17 C 7.054264 4.644510 4.772266 3.903892 4.682953 18 C 6.703043 4.263517 4.238446 3.656525 4.326036 19 C 10.730347 8.836011 8.881282 8.881461 9.192131 20 C 7.544391 5.242686 5.249885 4.912730 5.438208 21 C 8.531252 6.309919 6.508891 6.131037 6.725170 22 C 9.485354 7.381094 7.567881 7.321317 7.829443 23 C 9.563949 7.548655 7.585124 7.508341 7.869326 24 C 8.698346 6.686855 6.541515 6.558262 6.809029 25 C 7.652557 5.486684 5.287321 5.200095 5.508833 26 C 3.289512 2.527678 1.516853 2.516185 3.004277 27 C 4.022405 3.635817 2.525820 3.555063 3.568023 28 C 4.602942 4.770995 3.793498 4.696199 4.572138 29 C 4.614747 5.106149 4.334252 5.072555 5.081148 30 C 3.982062 4.384029 3.832056 4.406773 4.702415 31 C 3.266274 3.081948 2.546910 3.134033 3.707943 32 H 3.123128 4.454047 5.119058 6.635894 7.563716 33 H 1.077244 2.824391 3.702185 4.709052 5.898024 34 H 4.704330 2.636349 1.919525 2.479705 3.009581 35 H 4.634532 2.753615 2.157486 1.089612 2.153875 36 H 7.918916 5.584723 5.822015 4.936899 5.688625 37 H 8.707449 6.489364 6.815454 6.306803 7.009185 38 H 10.311649 8.253849 8.534831 8.253661 8.805334 39 H 9.001764 7.131133 6.870160 7.025387 7.144809 40 H 7.110095 4.980011 4.552559 4.566416 4.737513 41 H 4.530846 3.894654 2.722372 3.780400 3.654375 42 H 5.438132 6.153152 5.413603 6.115845 6.037405 43 H 4.437522 5.042202 4.676269 5.095359 5.453641 44 H 2.639337 1.086296 2.183238 2.663897 4.134572 45 H 3.272496 1.087351 2.157227 2.846412 4.213053 46 H 6.183503 4.174980 2.772044 2.157853 1.088361 47 H 6.752565 4.686186 3.498521 2.163478 1.088354 48 H 5.818317 4.236233 2.805393 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715940 6.598200 5.684345 0.000000 20 C 3.586474 2.530809 1.466033 4.218385 0.000000 21 C 4.714137 3.015061 2.496367 3.708436 1.398893 22 C 5.964673 4.392389 3.763910 2.446757 2.417182 23 C 6.305755 5.195479 4.257333 1.427018 2.791368 24 C 5.521170 4.938339 3.753447 2.446555 2.417679 25 C 4.140534 3.761288 2.479084 3.709156 1.398278 26 C 3.835225 6.192018 5.722831 10.258402 6.734904 27 C 4.828149 7.187977 6.530394 10.534597 7.363235 28 C 6.071598 8.466955 7.874994 11.877490 8.739433 29 C 6.522904 8.911627 8.507898 12.899060 9.517992 30 C 5.829130 8.135027 7.910539 12.682442 9.047152 31 C 4.500065 6.781974 6.560212 11.426549 7.714736 32 H 7.059078 8.501054 7.732376 10.104192 8.038248 33 H 5.474212 7.182850 7.017741 11.440518 8.010867 34 H 2.470607 4.214453 3.203806 7.088411 3.803001 35 H 2.117625 4.259869 4.326763 9.774130 5.691204 36 H 3.478433 1.076107 2.207416 6.598729 2.934285 37 H 4.825378 2.718520 2.721964 4.570572 2.155799 38 H 6.851486 5.050291 4.634635 2.667511 3.396656 39 H 6.157526 5.876037 4.619403 2.667716 3.397221 40 H 3.756286 4.032605 2.677012 4.580308 2.144386 41 H 4.848019 7.102752 6.268854 9.801707 6.920720 42 H 7.580100 9.971388 9.579908 13.921386 10.586449 43 H 6.474547 8.684554 8.601585 13.555192 9.809011 44 H 3.044659 4.662595 4.599638 9.535506 5.744061 45 H 2.631687 3.929787 3.455143 7.854390 4.314497 46 H 2.745165 4.782454 4.140538 8.473163 5.014457 47 H 2.699099 4.526513 4.395804 9.382174 5.560856 48 H 3.427872 5.713624 5.374998 10.150587 6.475085 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421629 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015571 9.053940 8.999723 7.885240 6.674624 27 C 8.706755 9.619123 9.369610 8.139318 7.047010 28 C 10.083740 11.000611 10.733168 9.484535 8.413105 29 C 10.820439 11.834065 11.694413 10.505339 9.356613 30 C 10.279614 11.387095 11.407790 10.316687 9.085828 31 C 8.923616 10.050481 10.126587 9.085121 7.826123 32 H 8.965343 9.529007 9.243431 8.345519 7.704736 33 H 8.978277 10.028617 10.214828 9.380484 8.252730 34 H 5.149423 6.027777 5.844303 4.703562 3.518115 35 H 6.802452 8.064192 8.377854 7.511512 6.139677 36 H 2.909867 4.235156 5.267309 5.289010 4.294268 37 H 1.080595 2.125993 3.378670 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399719 3.862673 39 H 3.863039 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286576 9.087280 8.705629 7.418918 6.424037 42 H 11.895002 12.899969 12.734554 11.526072 10.397058 43 H 10.990450 12.148143 12.253610 11.212472 9.951776 44 H 6.707945 7.877705 8.206719 7.445628 6.197794 45 H 5.310379 6.355934 6.568154 5.796758 4.630977 46 H 6.362811 7.338529 7.212667 6.061727 4.842021 47 H 6.749248 7.894677 8.044695 7.085042 5.784467 48 H 7.780739 8.868364 8.852780 7.736743 6.467197 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425216 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390002 2.373277 2.711019 2.385951 1.380404 32 H 5.139034 5.138069 5.713499 6.260383 6.255924 33 H 3.393445 4.306828 4.736410 4.447861 3.557556 34 H 3.181755 3.591552 4.973208 5.854978 5.614918 35 H 2.709641 3.938198 4.876654 4.949766 4.038842 36 H 7.235003 8.256656 9.528900 9.938490 9.113457 37 H 8.326217 9.154287 10.513637 11.135715 10.472690 38 H 10.034545 10.646557 12.028952 12.830342 12.335232 39 H 8.101288 8.173111 9.470021 10.584967 10.536358 40 H 5.845850 6.097953 7.446160 8.444950 8.270376 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898796 4.197544 5.176105 5.236879 4.263338 45 H 3.443766 4.433340 5.668865 6.124764 5.451777 46 H 3.360039 3.611767 4.716663 5.485274 5.324351 47 H 3.995971 4.611112 5.522657 5.913013 5.448150 48 H 2.664146 3.038906 3.795323 4.214930 3.949899 31 32 33 34 35 31 C 0.000000 32 H 5.718165 0.000000 33 H 2.931713 4.152732 0.000000 34 H 4.416220 5.387789 5.245908 0.000000 35 H 2.804194 7.004722 4.399333 3.488920 0.000000 36 H 7.763604 9.348444 8.016987 5.250819 5.199752 37 H 9.098609 9.414073 9.050819 5.696954 6.828782 38 H 10.984073 10.350245 10.832995 7.057774 8.936618 39 H 9.377541 8.349895 9.752969 4.964083 8.038097 40 H 7.067426 7.169626 7.724786 2.691288 5.585026 41 H 3.358316 5.064827 5.006068 3.154309 4.414028 42 H 3.376734 6.944027 5.221623 6.904316 5.947109 43 H 2.129375 6.934689 3.784783 6.532454 4.530395 44 H 2.971869 5.153341 2.541460 3.533681 2.451239 45 H 4.131009 4.682110 3.705329 2.395316 3.255526 46 H 4.353266 7.438462 6.391713 2.553105 3.054028 47 H 4.500956 8.579766 6.691610 3.837542 2.508618 48 H 3.199577 7.595496 5.774705 3.652760 2.478189 36 37 38 39 40 36 H 0.000000 37 H 2.263694 0.000000 38 H 4.686246 2.449369 0.000000 39 H 6.303979 4.943485 4.291451 0.000000 40 H 4.768686 4.285772 4.942301 2.466036 0.000000 41 H 8.176007 8.844887 10.138412 7.348736 5.422986 42 H 10.993692 12.213721 13.901019 11.566991 9.466472 43 H 9.610222 11.098956 13.062600 11.485899 9.182572 44 H 5.522627 6.719363 8.685117 7.983268 5.777328 45 H 4.826429 5.502931 7.206494 6.318611 4.272357 46 H 5.800069 6.802255 8.358609 6.287297 3.970777 47 H 5.429681 6.936704 8.818376 7.499634 5.132943 48 H 6.718208 8.072452 9.857069 7.990523 5.625102 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657501 6.246345 4.715462 0.000000 45 H 4.478292 7.181648 6.118511 1.767101 0.000000 46 H 3.371584 6.436946 6.187929 4.651613 4.331817 47 H 4.720292 6.816461 6.074749 4.766782 4.906349 48 H 3.315859 5.104031 4.705312 4.427656 4.776919 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389118 0.0704133 0.0657428 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6403891970 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6005373610 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= -0.000008 -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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1665. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2237 256. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1665. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2403 1380. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000121 0.000005686 0.000002150 2 9 0.000002860 0.000004350 0.000001976 3 9 -0.000002695 -0.000002392 -0.000001294 4 8 -0.000001153 -0.000001313 -0.000000500 5 7 0.000004804 -0.000001077 -0.000000176 6 7 0.000004813 -0.000003744 -0.000000560 7 7 0.000007006 -0.000003152 -0.000000330 8 7 -0.000001493 0.000001258 0.000000412 9 7 -0.000003652 -0.000007440 -0.000003302 10 6 0.000006206 -0.000004903 -0.000001056 11 6 0.000006339 -0.000000628 0.000000451 12 6 0.000003027 0.000000365 0.000000576 13 6 0.000000419 0.000000903 0.000000285 14 6 -0.000001128 0.000003115 0.000001146 15 6 -0.000004017 0.000003380 0.000000836 16 6 -0.000000997 0.000003088 0.000001043 17 6 -0.000000136 0.000004008 0.000001516 18 6 -0.000001117 0.000001599 0.000000534 19 6 -0.000003154 -0.000005884 -0.000002656 20 6 -0.000001674 -0.000000191 -0.000000295 21 6 -0.000000818 -0.000000058 -0.000000156 22 6 -0.000001378 -0.000001834 -0.000000937 23 6 -0.000002765 -0.000003931 -0.000001851 24 6 -0.000003495 -0.000004198 -0.000002107 25 6 -0.000002847 -0.000002400 -0.000001217 26 6 0.000000176 0.000000895 0.000000274 27 6 -0.000001249 -0.000000839 -0.000000474 28 6 -0.000001425 -0.000000710 -0.000000374 29 6 -0.000000037 0.000001053 0.000000363 30 6 0.000001392 0.000002717 0.000001223 31 6 0.000001506 0.000002533 0.000001146 32 1 0.000006590 -0.000006638 -0.000001743 33 1 0.000006904 0.000000816 0.000001222 34 1 -0.000001310 -0.000001128 -0.000000685 35 1 -0.000000132 0.000004722 0.000001827 36 1 0.000000132 0.000004810 0.000001905 37 1 0.000000141 0.000001594 0.000000628 38 1 -0.000000787 -0.000001698 -0.000000756 39 1 -0.000004416 -0.000005840 -0.000002789 40 1 -0.000003504 -0.000002541 -0.000001388 41 1 -0.000002301 -0.000002206 -0.000001154 42 1 -0.000000175 0.000001060 0.000000399 43 1 0.000002394 0.000004159 0.000001891 44 1 0.000004072 0.000002298 0.000001402 45 1 0.000003164 0.000000086 0.000000410 46 1 -0.000005048 0.000001767 0.000000051 47 1 -0.000004967 0.000005014 0.000001311 48 1 -0.000004201 0.000003470 0.000000823 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007440 RMS 0.000002783 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 0.000000063 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= -8.64D-12 DEPred=-2.56D-11 R= 3.37D-01 Trust test= 3.37D-01 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 ITU= 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-7.11291521D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18302824D-03 Quartic linear search produced a step of -0.37496. Iteration 1 RMS(Cart)= 0.00001654 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 -0.00000 -0.00000 0.00000 -0.00000 3.27146 R2 3.23498 0.00000 0.00000 0.00000 0.00000 3.23498 R3 2.56207 0.00000 0.00000 0.00000 0.00000 2.56207 R4 2.53989 0.00000 0.00000 -0.00000 0.00000 2.53989 R5 2.65512 -0.00000 -0.00000 -0.00000 -0.00000 2.65512 R6 1.83791 -0.00000 -0.00000 -0.00000 -0.00000 1.83791 R7 2.54863 0.00000 0.00000 0.00000 0.00000 2.54863 R8 2.53712 -0.00000 0.00000 0.00000 0.00000 2.53712 R9 2.72579 0.00000 0.00000 0.00000 0.00000 2.72579 R10 2.49241 -0.00000 -0.00000 -0.00000 -0.00000 2.49241 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49187 -0.00000 -0.00000 -0.00000 -0.00000 2.49187 R13 2.45953 0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60092 -0.00000 -0.00000 -0.00000 -0.00000 2.60092 R15 2.19096 -0.00000 -0.00000 0.00000 -0.00000 2.19096 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03570 -0.00000 -0.00000 -0.00000 -0.00000 2.03570 R18 2.92501 -0.00000 -0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 -0.00000 -0.00000 -0.00000 2.05280 R20 2.05480 0.00000 0.00000 -0.00000 0.00000 2.05480 R21 2.94839 0.00000 0.00000 0.00000 0.00000 2.94839 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 -0.00000 0.00000 -0.00000 2.88950 R24 2.83392 0.00000 -0.00000 0.00000 -0.00000 2.83392 R25 2.05907 -0.00000 -0.00000 -0.00000 -0.00000 2.05907 R26 2.05670 -0.00000 -0.00000 -0.00000 -0.00000 2.05670 R27 2.05669 -0.00000 -0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 0.00000 2.05700 R29 2.58397 -0.00000 -0.00000 -0.00000 -0.00000 2.58397 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 -0.00000 -0.00000 -0.00000 -0.00000 2.77040 R32 2.69667 0.00000 0.00000 0.00000 0.00000 2.69667 R33 2.64352 -0.00000 -0.00000 -0.00000 -0.00000 2.64352 R34 2.64236 0.00000 0.00000 -0.00000 0.00000 2.64236 R35 2.60987 -0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64321 -0.00000 -0.00000 -0.00000 -0.00000 2.64321 R38 2.04119 -0.00000 0.00000 -0.00000 0.00000 2.04119 R39 2.64087 0.00000 0.00000 0.00000 0.00000 2.64087 R40 2.61221 -0.00000 -0.00000 -0.00000 -0.00000 2.61221 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 0.00000 2.04024 R43 2.62874 -0.00000 0.00000 -0.00000 -0.00000 2.62874 R44 2.62672 0.00000 0.00000 0.00000 0.00000 2.62672 R45 2.61242 -0.00000 -0.00000 0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 -0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 -0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 -0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 -0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85433 -0.00000 0.00000 -0.00000 0.00000 1.85433 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12737 0.00000 -0.00000 0.00000 -0.00000 2.12737 A5 2.23743 -0.00000 -0.00000 -0.00000 -0.00000 2.23743 A6 1.78478 -0.00000 -0.00000 -0.00000 -0.00000 1.78478 A7 1.78531 0.00000 0.00000 0.00000 0.00000 1.78531 A8 1.95806 0.00000 -0.00000 0.00000 -0.00000 1.95806 A9 2.01154 0.00000 0.00000 0.00000 0.00000 2.01154 A10 2.12122 -0.00000 0.00000 -0.00000 0.00000 2.12122 A11 2.15040 -0.00000 -0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 -0.00000 -0.00000 -0.00000 -0.00000 1.92736 A13 2.13894 0.00000 -0.00000 0.00000 -0.00000 2.13894 A14 2.21680 0.00000 0.00000 0.00000 0.00000 2.21680 A15 1.97138 0.00000 0.00000 0.00000 0.00000 1.97138 A16 1.87805 -0.00000 0.00000 -0.00000 -0.00000 1.87805 A17 1.88557 -0.00000 -0.00000 0.00000 -0.00000 1.88557 A18 1.93271 -0.00000 -0.00000 -0.00000 -0.00000 1.93271 A19 1.89600 -0.00000 -0.00000 0.00000 -0.00000 1.89600 A20 1.89845 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.738729D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902570 8.103140 6.706890 2 9 0 -1.698132 11.030776 3.033322 3 9 0 2.321046 9.169916 -0.074340 4 8 0 1.177342 8.315336 4.492183 5 7 0 1.079677 11.286613 4.980818 6 7 0 2.365400 11.070304 5.325863 7 7 0 2.158767 13.024915 4.211950 8 7 0 -0.480472 7.326291 6.511770 9 7 0 3.576959 4.014973 12.028679 10 6 0 2.968352 12.140015 4.844469 11 6 0 0.977437 12.448236 4.315451 12 6 0 0.046918 10.313778 5.240814 13 6 0 0.063491 9.133605 4.239441 14 6 0 -1.258093 8.319205 4.395839 15 6 0 -1.262412 7.089521 3.487061 16 6 0 -1.427849 7.895333 5.824282 17 6 0 -2.170518 7.374853 8.072258 18 6 0 -0.877186 7.027852 7.795470 19 6 0 2.820681 4.525140 11.313136 20 6 0 0.069112 6.385340 8.712504 21 6 0 -0.209301 6.270904 10.078627 22 6 0 0.686417 5.659990 10.934119 23 6 0 1.889788 5.153214 10.432602 24 6 0 2.181292 5.264730 9.070410 25 6 0 1.275650 5.875386 8.223225 26 6 0 0.192688 9.629688 2.811837 27 6 0 1.221290 9.171729 1.994934 28 6 0 1.317606 9.628085 0.693555 29 6 0 0.423883 10.533475 0.153340 30 6 0 -0.604498 11.000362 0.960164 31 6 0 -0.698083 10.542389 2.259017 32 1 0 4.029019 12.289382 4.960846 33 1 0 0.037751 12.824086 3.946425 34 1 0 0.992101 7.854240 5.328242 35 1 0 -2.085125 8.974995 4.125267 36 1 0 -2.727355 7.232205 8.981978 37 1 0 -1.127448 6.672822 10.482552 38 1 0 0.464594 5.578195 11.988077 39 1 0 3.110553 4.872089 8.684009 40 1 0 1.494803 5.956498 7.169167 41 1 0 1.937706 8.464922 2.381622 42 1 0 0.534346 10.864937 -0.868189 43 1 0 -1.329096 11.713543 0.596350 44 1 0 -0.907552 10.831501 5.209365 45 1 0 0.199101 9.920985 6.243255 46 1 0 -0.411943 6.452176 3.721627 47 1 0 -2.177903 6.517992 3.627583 48 1 0 -1.197595 7.387349 2.442088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849415 0.000000 3 F 8.626080 5.410560 0.000000 4 O 4.647110 4.215477 4.784506 0.000000 5 N 5.382575 3.402120 5.619254 3.012771 0.000000 6 N 6.201838 4.665791 5.725001 3.113896 1.348677 7 N 7.487704 4.499047 5.767116 4.818907 2.185701 8 N 2.551103 5.225468 7.390826 2.793795 4.523497 9 N 9.328389 12.568394 13.214909 9.002780 10.430029 10 C 7.364285 5.127060 5.782316 4.237923 2.077012 11 C 6.297085 3.288117 5.641181 4.141504 1.342585 12 C 3.966834 2.903844 5.893296 2.414969 1.442428 13 C 3.993455 2.856099 4.868940 1.405029 2.493534 14 C 2.844635 3.066383 5.789339 2.437343 3.822680 15 C 3.752978 3.991143 5.463771 2.909518 5.033117 16 C 1.731180 4.206366 7.104401 2.955996 4.301150 17 C 1.711879 6.243380 9.474358 4.990953 5.951691 18 C 2.538391 6.274983 8.760767 4.097610 5.467049 19 C 8.171609 11.458547 12.308460 7.974431 9.425861 20 C 3.975452 7.546942 9.488609 4.771181 6.242531 21 C 4.688219 8.631878 10.857701 6.108259 7.266805 22 C 6.059643 9.846523 11.669522 6.985012 8.200934 23 C 6.749051 10.107832 11.256807 6.767213 8.246018 24 C 6.283984 9.205632 9.944670 5.592340 7.362159 25 C 4.971890 7.896615 8.988680 4.459113 6.311338 26 C 5.204076 2.363748 3.615427 2.349602 2.869952 27 C 6.352215 3.613493 2.343365 2.640378 3.661733 28 C 7.503036 4.066538 1.344051 4.021513 4.603036 29 C 7.740855 3.611724 2.347415 4.930862 4.929688 30 C 6.833732 2.344130 3.602713 4.781159 4.368529 31 C 5.531119 1.355791 4.055043 3.669335 3.335041 32 H 8.283732 6.172496 6.164523 4.913731 3.115215 33 H 6.209105 2.657632 5.893466 4.682452 2.125889 34 H 4.138971 4.753356 5.717078 0.972583 3.451022 35 H 2.844841 2.359734 6.090077 3.348653 4.011423 36 H 2.442387 7.132668 10.547889 6.047982 6.851350 37 H 4.410498 8.649189 11.383125 6.625286 7.511827 38 H 6.753079 10.704937 12.721980 8.011765 9.059031 39 H 7.106782 9.642777 9.787917 5.758876 7.680117 40 H 4.915146 7.283430 7.967253 3.582058 5.776792 41 H 6.501315 4.497515 2.583741 2.248332 3.931154 42 H 8.764801 4.498138 2.587584 5.970553 5.889488 43 H 7.269768 2.557575 4.499266 5.745220 5.020758 44 H 3.696840 2.323767 6.411104 3.345478 2.051449 45 H 3.624897 3.890347 6.706621 2.569304 2.057693 46 H 4.223826 4.805375 5.409686 2.567284 5.213662 47 H 3.538358 4.576959 6.401365 3.903287 5.931511 48 H 4.648423 3.724870 4.678760 3.271755 5.180288 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850051 6.687980 0.000000 9 N 9.806799 12.012143 7.606829 0.000000 10 C 1.318929 1.355934 6.151928 10.862761 0.000000 11 C 2.201379 1.318640 5.760524 11.720551 2.082932 12 C 2.440272 3.587302 3.289156 9.910158 3.467998 13 C 3.198421 4.419641 2.953940 9.960776 4.224071 14 C 4.643618 5.818286 2.463278 10.008215 5.715129 15 C 5.691120 6.889037 3.133107 10.287448 6.726768 16 C 4.971679 6.463438 1.301527 8.865654 6.189017 17 C 6.463249 8.097399 2.300812 7.744389 7.715787 18 C 5.740622 7.617309 1.376348 6.843749 7.044911 19 C 8.882223 11.095546 6.465073 1.159408 9.992586 20 C 6.220222 8.288884 2.455740 5.377792 7.515555 21 C 7.228560 9.254313 3.729590 4.819511 8.481765 22 C 7.971386 10.079558 4.867787 3.501339 9.180510 23 C 7.830513 10.036560 5.070830 2.586426 9.011433 24 C 6.910876 9.155633 4.228671 3.501590 8.108488 25 C 6.047266 8.245362 2.849240 4.820646 7.316202 26 C 3.621654 4.165735 4.410021 11.310547 4.258831 27 C 4.001083 4.543244 5.167538 11.524641 4.470212 28 C 4.963481 4.962369 6.510221 12.848997 5.124924 29 C 5.550916 5.068472 7.178685 13.908861 5.573328 30 C 5.280579 4.723194 6.658417 13.740170 5.399250 31 C 4.366826 4.258928 5.336343 12.503177 4.762323 32 H 2.094521 2.144691 6.882816 10.891486 1.077437 33 H 3.224369 2.146985 6.088950 12.467931 3.140519 34 H 3.497002 5.416927 1.961617 8.143545 4.744204 35 H 5.063489 5.866855 3.314896 10.914437 6.006017 36 H 7.350805 8.954487 3.340548 7.705669 8.581763 37 H 7.624255 9.511505 4.075868 5.620152 8.857412 38 H 8.840894 10.899175 5.825712 3.483120 10.017855 39 H 7.088742 9.347394 4.861809 3.484106 8.221012 40 H 5.505154 7.690806 2.492030 5.632028 6.768416 41 H 3.954680 4.918588 4.919572 10.749646 4.542483 42 H 6.462291 5.754307 8.247161 14.916725 6.339138 43 H 6.035839 5.192056 7.413524 14.629951 6.057760 44 H 3.283720 3.899771 3.763662 10.633857 4.107066 45 H 2.618281 4.195339 2.695618 8.930959 3.814374 46 H 5.622661 7.074593 2.924667 9.531968 6.711086 47 H 6.652015 7.841444 3.442842 10.486274 7.718283 48 H 5.880073 6.795567 4.132833 11.228179 6.761242 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439164 1.547847 0.000000 14 C 4.696057 2.528904 1.560222 0.000000 15 C 5.866768 3.896899 2.549976 1.529058 0.000000 16 C 5.365714 2.892100 2.503824 1.499645 2.477762 17 C 7.054249 4.644499 4.772262 3.903892 4.682959 18 C 6.703038 4.263513 4.238444 3.656525 4.326036 19 C 10.730358 8.836016 8.881284 8.881460 9.192125 20 C 7.544391 5.242685 5.249884 4.912729 5.438206 21 C 8.531235 6.309905 6.508883 6.131034 6.725171 22 C 9.485343 7.381085 7.567876 7.321314 7.829442 23 C 9.563957 7.548659 7.585125 7.508340 7.869320 24 C 8.698371 6.686871 6.541524 6.558262 6.809020 25 C 7.652580 5.486700 5.287330 5.200095 5.508824 26 C 3.289513 2.527678 1.516853 2.516186 3.004279 27 C 4.022407 3.635817 2.525820 3.555065 3.568026 28 C 4.602944 4.770995 3.793498 4.696200 4.572141 29 C 4.614748 5.106150 4.334252 5.072557 5.081152 30 C 3.982061 4.384029 3.832056 4.406774 4.702418 31 C 3.266273 3.081948 2.546910 3.134034 3.707945 32 H 3.123128 4.454047 5.119059 6.635895 7.563719 33 H 1.077243 2.824390 3.702185 4.709049 5.898023 34 H 4.704333 2.636349 1.919525 2.479705 3.009580 35 H 4.634528 2.753614 2.157486 1.089612 2.153875 36 H 7.918897 5.584710 5.822010 4.936899 5.688632 37 H 8.707415 6.489337 6.815439 6.306799 7.009190 38 H 10.311627 8.253832 8.534822 8.253658 8.805336 39 H 9.001804 7.131159 6.870174 7.025388 7.144796 40 H 7.110135 4.980040 4.552577 4.566418 4.737498 41 H 4.530850 3.894654 2.722372 3.780401 3.654378 42 H 5.438132 6.153152 5.413603 6.115846 6.037409 43 H 4.437519 5.042202 4.676269 5.095359 5.453644 44 H 2.639336 1.086296 2.183238 2.663895 4.134570 45 H 3.272496 1.087351 2.157227 2.846412 4.213053 46 H 6.183505 4.174979 2.772045 2.157853 1.088361 47 H 6.752564 4.686185 3.498521 2.163478 1.088354 48 H 5.818318 4.236233 2.805393 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715940 6.598199 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714136 3.015062 2.496367 3.708436 1.398893 22 C 5.964671 4.392389 3.763910 2.446757 2.417182 23 C 6.305755 5.195478 4.257333 1.427018 2.791368 24 C 5.521170 4.938338 3.753446 2.446555 2.417678 25 C 4.140534 3.761286 2.479084 3.709156 1.398278 26 C 3.835225 6.192015 5.722829 10.258403 6.734904 27 C 4.828150 7.187976 6.530393 10.534598 7.363235 28 C 6.071599 8.466955 7.874994 11.877491 8.739432 29 C 6.522905 8.911625 8.507898 12.899061 9.517992 30 C 5.829130 8.135024 7.910538 12.682444 9.047152 31 C 4.500065 6.781970 6.560211 11.426551 7.714735 32 H 7.059079 8.501044 7.732376 10.104213 8.038253 33 H 5.474207 7.182833 7.017734 11.440527 8.010864 34 H 2.470607 4.214450 3.203805 7.088412 3.803000 35 H 2.117625 4.259869 4.326762 9.774130 5.691203 36 H 3.478433 1.076107 2.207416 6.598727 2.934284 37 H 4.825375 2.718522 2.721963 4.570572 2.155799 38 H 6.851484 5.050291 4.634634 2.667511 3.396655 39 H 6.157527 5.876035 4.619403 2.667716 3.397221 40 H 3.756287 4.032603 2.677011 4.580308 2.144386 41 H 4.848020 7.102752 6.268854 9.801707 6.920720 42 H 7.580101 9.971387 9.579907 13.921388 10.586449 43 H 6.474546 8.684550 8.601584 13.555194 9.809010 44 H 3.044653 4.662579 4.599631 9.535509 5.744058 45 H 2.631685 3.929775 3.455139 7.854395 4.314496 46 H 2.745165 4.782459 4.140538 8.473154 5.014453 47 H 2.699100 4.526522 4.395805 9.382166 5.560854 48 H 3.427872 5.713628 5.374998 10.150581 6.475082 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015564 9.053934 8.999724 7.885248 6.674632 27 C 8.706749 9.619118 9.369611 8.139325 7.047017 28 C 10.083734 11.000605 10.733169 9.484541 8.413112 29 C 10.820432 11.834059 11.694414 10.505346 9.356620 30 C 10.279607 11.387090 11.407791 10.316695 9.085835 31 C 8.923609 10.050475 10.126588 9.085129 7.826131 32 H 8.965329 9.528998 9.243448 8.345559 7.704772 33 H 8.978259 10.028605 10.214834 9.380504 8.252748 34 H 5.149416 6.027772 5.844304 4.703569 3.518124 35 H 6.802450 8.064190 8.377853 7.511513 6.139679 36 H 2.909868 4.235157 5.267307 5.289007 4.294265 37 H 1.080595 2.125993 3.378670 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399719 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286570 9.087275 8.705630 7.418925 6.424044 42 H 11.894996 12.899963 12.734555 11.526079 10.397065 43 H 10.990443 12.148138 12.253611 11.212479 9.951784 44 H 6.707929 7.877694 8.206720 7.445640 6.197806 45 H 5.310364 6.355923 6.568158 5.796775 4.630995 46 H 6.362812 7.338528 7.212660 6.061714 4.842009 47 H 6.749253 7.894679 8.044689 7.085027 5.784453 48 H 7.780740 8.868363 8.852775 7.736734 6.467189 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390002 2.373276 2.711019 2.385951 1.380404 32 H 5.139032 5.138068 5.713496 6.260378 6.255919 33 H 3.393446 4.306831 4.736413 4.447863 3.557557 34 H 3.181755 3.591552 4.973208 5.854979 5.614919 35 H 2.709641 3.938199 4.876654 4.949766 4.038842 36 H 7.234999 8.256655 9.528899 9.938487 9.113454 37 H 8.326204 9.154276 10.513626 11.135703 10.472676 38 H 10.034536 10.646549 12.028943 12.830333 12.335223 39 H 8.101302 8.173124 9.470033 10.584980 10.536371 40 H 5.845866 6.097968 7.446174 8.444964 8.270390 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898797 4.197545 5.176107 5.236882 4.263340 45 H 3.443766 4.433339 5.668864 6.124764 5.451778 46 H 3.360041 3.611771 4.716668 5.485278 5.324355 47 H 3.995972 4.611115 5.522661 5.913016 5.448153 48 H 2.664149 3.038909 3.795327 4.214934 3.949902 31 32 33 34 35 31 C 0.000000 32 H 5.718161 0.000000 33 H 2.931713 4.152732 0.000000 34 H 4.416221 5.387795 5.245910 0.000000 35 H 2.804194 7.004721 4.399328 3.488919 0.000000 36 H 7.763599 9.348430 8.016966 5.250816 5.199752 37 H 9.098595 9.414039 9.050784 5.696942 6.828778 38 H 10.984064 10.350224 10.832973 7.057765 8.936616 39 H 9.377555 8.349956 9.753004 4.964095 8.038100 40 H 7.067441 7.169683 7.724820 2.691309 5.585028 41 H 3.358316 5.064828 5.006072 3.154309 4.414028 42 H 3.376734 6.944021 5.221625 6.904316 5.947110 43 H 2.129375 6.934682 3.784782 6.532455 4.530395 44 H 2.971872 5.153341 2.541459 3.533680 2.451237 45 H 4.131009 4.682110 3.705329 2.395315 3.255528 46 H 4.353269 7.438467 6.391714 2.553103 3.054028 47 H 4.500957 8.579768 6.691608 3.837541 2.508618 48 H 3.199579 7.595497 5.774706 3.652758 2.478190 36 37 38 39 40 36 H 0.000000 37 H 2.263699 0.000000 38 H 4.686248 2.449370 0.000000 39 H 6.303975 4.943485 4.291451 0.000000 40 H 4.768682 4.285771 4.942301 2.466037 0.000000 41 H 8.176007 8.844877 10.138404 7.348748 5.423001 42 H 10.993690 12.213709 13.901010 11.567003 9.466485 43 H 9.610217 11.098942 13.062590 11.485913 9.182586 44 H 5.522610 6.719334 8.685099 7.983290 5.777351 45 H 4.826415 5.502902 7.206476 6.318638 4.272390 46 H 5.800076 6.802260 8.358610 6.287280 3.970757 47 H 5.429692 6.936716 8.818383 7.499614 5.132920 48 H 6.718214 8.072455 9.857070 7.990511 5.625089 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657502 6.246347 4.715465 0.000000 45 H 4.478290 7.181648 6.118512 1.767101 0.000000 46 H 3.371588 6.436950 6.187932 4.651611 4.331816 47 H 4.720296 6.816465 6.074751 4.766780 4.906348 48 H 3.315861 5.104035 4.705315 4.427656 4.776919 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389120 0.0704132 0.0657428 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6404716899 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6006198512 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 226. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3104 1729. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 226. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 3230 2937. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000112 0.000005685 0.000002223 2 9 0.000002893 0.000004271 0.000002000 3 9 -0.000002716 -0.000002397 -0.000001260 4 8 -0.000001050 -0.000001326 -0.000000658 5 7 0.000004708 -0.000001371 0.000000141 6 7 0.000004480 -0.000003627 -0.000000913 7 7 0.000007542 -0.000003066 -0.000000277 8 7 -0.000001464 0.000001274 0.000000264 9 7 -0.000003642 -0.000007413 -0.000003319 10 6 0.000006187 -0.000004619 -0.000001047 11 6 0.000006391 -0.000000988 0.000000490 12 6 0.000003152 0.000000614 0.000000600 13 6 0.000000229 0.000000793 0.000000341 14 6 -0.000001141 0.000003159 0.000001067 15 6 -0.000003996 0.000003413 0.000000829 16 6 -0.000000827 0.000003110 0.000001132 17 6 -0.000000351 0.000003992 0.000001502 18 6 -0.000001084 0.000001730 0.000000465 19 6 -0.000003241 -0.000005856 -0.000002692 20 6 -0.000001607 -0.000000274 -0.000000273 21 6 -0.000000881 -0.000000027 -0.000000084 22 6 -0.000001345 -0.000001917 -0.000000914 23 6 -0.000002637 -0.000003991 -0.000001834 24 6 -0.000003429 -0.000004193 -0.000001981 25 6 -0.000002883 -0.000002382 -0.000001290 26 6 0.000000153 0.000000840 0.000000379 27 6 -0.000001234 -0.000000862 -0.000000486 28 6 -0.000001339 -0.000000726 -0.000000440 29 6 -0.000000056 0.000001039 0.000000379 30 6 0.000001369 0.000002740 0.000001218 31 6 0.000001405 0.000002644 0.000001192 32 1 0.000006534 -0.000006658 -0.000001766 33 1 0.000006765 0.000000909 0.000001160 34 1 -0.000001337 -0.000001188 -0.000000623 35 1 -0.000000135 0.000004716 0.000001793 36 1 0.000000119 0.000004806 0.000001864 37 1 0.000000148 0.000001541 0.000000611 38 1 -0.000000805 -0.000001717 -0.000000757 39 1 -0.000004418 -0.000005802 -0.000002785 40 1 -0.000003499 -0.000002497 -0.000001394 41 1 -0.000002278 -0.000002247 -0.000001142 42 1 -0.000000172 0.000001061 0.000000387 43 1 0.000002417 0.000004145 0.000001900 44 1 0.000004038 0.000002340 0.000001402 45 1 0.000003121 0.000000065 0.000000404 46 1 -0.000005018 0.000001750 0.000000068 47 1 -0.000004973 0.000005018 0.000001310 48 1 -0.000004202 0.000003488 0.000000814 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007542 RMS 0.000002781 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 0.000000024 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= -1.32D-11 DEPred=-1.74D-11 R= 7.58D-01 Trust test= 7.58D-01 RLast= 4.21D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 ITU= 0 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-7.31830869D-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= 2.18302829D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000920 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 0.00000 0.00000 0.00000 0.00000 3.27146 R2 3.23498 -0.00000 0.00000 -0.00000 -0.00000 3.23498 R3 2.56207 -0.00000 0.00000 -0.00000 -0.00000 2.56207 R4 2.53989 0.00000 0.00000 0.00000 0.00000 2.53989 R5 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R6 1.83791 0.00000 0.00000 -0.00000 -0.00000 1.83791 R7 2.54863 -0.00000 0.00000 -0.00000 -0.00000 2.54863 R8 2.53712 0.00000 0.00000 -0.00000 -0.00000 2.53712 R9 2.72579 -0.00000 0.00000 -0.00000 -0.00000 2.72579 R10 2.49241 0.00000 0.00000 0.00000 0.00000 2.49241 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49187 0.00000 0.00000 0.00000 0.00000 2.49187 R13 2.45953 -0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19096 -0.00000 0.00000 -0.00000 -0.00000 2.19096 R16 2.03606 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R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R38 2.04119 0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64087 -0.00000 0.00000 -0.00000 -0.00000 2.64087 R40 2.61221 0.00000 0.00000 0.00000 0.00000 2.61221 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62874 0.00000 0.00000 0.00000 0.00000 2.62874 R44 2.62672 0.00000 0.00000 0.00000 0.00000 2.62672 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85433 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 -0.00917 D103 -0.00150 -0.00000 0.00000 0.00000 0.00000 -0.00150 D104 3.13875 0.00000 0.00000 0.00000 0.00000 3.13876 D105 0.02865 0.00000 0.00000 0.00000 0.00000 0.02865 D106 -3.13394 0.00000 0.00000 0.00000 0.00000 -3.13394 D107 -3.11940 0.00000 0.00000 -0.00000 -0.00000 -3.11940 D108 0.00120 -0.00000 0.00000 -0.00000 -0.00000 0.00120 D109 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D110 -0.00129 0.00000 0.00000 -0.00000 -0.00000 -0.00129 D111 0.00109 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D112 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D113 -3.13827 -0.00000 0.00000 -0.00000 -0.00000 -3.13827 D114 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D115 0.00435 -0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D117 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D118 3.13423 0.00000 0.00000 0.00000 0.00000 3.13423 D119 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D120 -0.00298 -0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12265 0.00000 0.00000 0.00000 0.00000 3.12265 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 0.00000 0.00000 -0.01617 D124 -3.13695 0.00000 0.00000 -0.00000 -0.00000 -3.13695 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.462437D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902573 8.103136 6.706889 2 9 0 -1.698131 11.030780 3.033324 3 9 0 2.321039 9.169911 -0.074343 4 8 0 1.177341 8.315336 4.492182 5 7 0 1.079682 11.286611 4.980817 6 7 0 2.365404 11.070299 5.325864 7 7 0 2.158777 13.024909 4.211947 8 7 0 -0.480472 7.326294 6.511772 9 7 0 3.576961 4.014980 12.028681 10 6 0 2.968359 12.140008 4.844469 11 6 0 0.977445 12.448233 4.315448 12 6 0 0.046919 10.313779 5.240814 13 6 0 0.063490 9.133606 4.239441 14 6 0 -1.258094 8.319207 4.395840 15 6 0 -1.262415 7.089524 3.487062 16 6 0 -1.427849 7.895335 5.824283 17 6 0 -2.170521 7.374848 8.072256 18 6 0 -0.877188 7.027851 7.795470 19 6 0 2.820683 4.525146 11.313138 20 6 0 0.069111 6.385340 8.712505 21 6 0 -0.209309 6.270890 10.078625 22 6 0 0.686410 5.659978 10.934117 23 6 0 1.889789 5.153218 10.432604 24 6 0 2.181300 5.264747 9.070414 25 6 0 1.275657 5.875401 8.223229 26 6 0 0.192686 9.629689 2.811837 27 6 0 1.221287 9.171728 1.994932 28 6 0 1.317601 9.628083 0.693553 29 6 0 0.423879 10.533474 0.153339 30 6 0 -0.604500 11.000363 0.960164 31 6 0 -0.698084 10.542391 2.259017 32 1 0 4.029027 12.289372 4.960846 33 1 0 0.037761 12.824086 3.946421 34 1 0 0.992099 7.854241 5.328241 35 1 0 -2.085127 8.974998 4.125269 36 1 0 -2.727359 7.232196 8.981975 37 1 0 -1.127462 6.672795 10.482547 38 1 0 0.464581 5.578171 11.988073 39 1 0 3.110568 4.872119 8.684016 40 1 0 1.494816 5.956524 7.169173 41 1 0 1.937702 8.464919 2.381620 42 1 0 0.534342 10.864936 -0.868190 43 1 0 -1.329097 11.713545 0.596351 44 1 0 -0.907549 10.831505 5.209365 45 1 0 0.199102 9.920987 6.243255 46 1 0 -0.411946 6.452178 3.721627 47 1 0 -2.177906 6.517995 3.627583 48 1 0 -1.197598 7.387352 2.442089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849418 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647112 4.215477 4.784506 0.000000 5 N 5.382582 3.402121 5.619255 3.012769 0.000000 6 N 6.201843 4.665792 5.725004 3.113895 1.348677 7 N 7.487713 4.499050 5.767115 4.818904 2.185701 8 N 2.551103 5.225468 7.390825 2.793795 4.523496 9 N 9.328389 12.568393 13.214910 9.002780 10.430024 10 C 7.364291 5.127062 5.782318 4.237921 2.077012 11 C 6.297094 3.288119 5.641179 4.141502 1.342585 12 C 3.966840 2.903843 5.893297 2.414970 1.442428 13 C 3.993457 2.856098 4.868940 1.405029 2.493534 14 C 2.844634 3.066384 5.789337 2.437343 3.822680 15 C 3.752974 3.991143 5.463768 2.909517 5.033116 16 C 1.731180 4.206367 7.104400 2.955996 4.301151 17 C 1.711879 6.243383 9.474357 4.990955 5.951698 18 C 2.538391 6.274984 8.760767 4.097611 5.467051 19 C 8.171609 11.458546 12.308461 7.974431 9.425857 20 C 3.975452 7.546943 9.488609 4.771182 6.242531 21 C 4.688219 8.631884 10.857704 6.108265 7.266815 22 C 6.059643 9.846527 11.669526 6.985017 8.200941 23 C 6.749052 10.107831 11.256808 6.767214 8.246015 24 C 6.283984 9.205628 9.944668 5.592337 7.362147 25 C 4.971891 7.896611 8.988677 4.459109 6.311326 26 C 5.204077 2.363748 3.615427 2.349602 2.869953 27 C 6.352215 3.613493 2.343365 2.640378 3.661734 28 C 7.503035 4.066538 1.344051 4.021512 4.603037 29 C 7.740855 3.611725 2.347415 4.930862 4.929689 30 C 6.833733 2.344130 3.602713 4.781159 4.368531 31 C 5.531121 1.355791 4.055043 3.669335 3.335043 32 H 8.283738 6.172499 6.164527 4.913729 3.115215 33 H 6.209115 2.657633 5.893462 4.682449 2.125890 34 H 4.138972 4.753355 5.717078 0.972583 3.451020 35 H 2.844842 2.359735 6.090076 3.348653 4.011425 36 H 2.442387 7.132672 10.547889 6.047984 6.851358 37 H 4.410497 8.649198 11.383131 6.625295 7.511845 38 H 6.753079 10.704943 12.721985 8.011771 9.059043 39 H 7.106782 9.642770 9.787912 5.758869 7.680097 40 H 4.915148 7.283422 7.967247 3.582047 5.776770 41 H 6.501315 4.497515 2.583741 2.248332 3.931154 42 H 8.764801 4.498138 2.587584 5.970552 5.889490 43 H 7.269770 2.557575 4.499266 5.745220 5.020760 44 H 3.696849 2.323766 6.411103 3.345478 2.051449 45 H 3.624903 3.890346 6.706622 2.569304 2.057693 46 H 4.223822 4.805376 5.409684 2.567284 5.213661 47 H 3.538353 4.576959 6.401361 3.903286 5.931510 48 H 4.648420 3.724871 4.678755 3.271753 5.180287 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850048 6.687978 0.000000 9 N 9.806791 12.012135 7.606829 0.000000 10 C 1.318929 1.355934 6.151925 10.862752 0.000000 11 C 2.201379 1.318640 5.760523 11.720546 2.082932 12 C 2.440272 3.587302 3.289155 9.910156 3.467998 13 C 3.198421 4.419640 2.953940 9.960776 4.224070 14 C 4.643618 5.818286 2.463278 10.008216 5.715128 15 C 5.691119 6.889035 3.133108 10.287451 6.726767 16 C 4.971679 6.463439 1.301527 8.865655 6.189017 17 C 6.463254 8.097407 2.300812 7.744389 7.715793 18 C 5.740622 7.617311 1.376348 6.843749 7.044912 19 C 8.882216 11.095540 6.465074 1.159408 9.992578 20 C 6.220220 8.288884 2.455740 5.377792 7.515553 21 C 7.228569 9.254324 3.729591 4.819511 8.481775 22 C 7.971392 10.079566 4.867788 3.501339 9.180517 23 C 7.830508 10.036556 5.070830 2.586426 9.011426 24 C 6.910860 9.155617 4.228671 3.501590 8.108470 25 C 6.047250 8.245347 2.849239 4.820646 7.316185 26 C 3.621656 4.165735 4.410021 11.310547 4.258833 27 C 4.001085 4.543243 5.167538 11.524642 4.470214 28 C 4.963485 4.962369 6.510220 12.848998 5.124926 29 C 5.550920 5.068473 7.178685 13.908861 5.573332 30 C 5.280583 4.723196 6.658417 13.740170 5.399254 31 C 4.366828 4.258930 5.336343 12.503177 4.762325 32 H 2.094521 2.144691 6.882812 10.891474 1.077437 33 H 3.224369 2.146985 6.088950 12.467927 3.140519 34 H 3.496999 5.416924 1.961617 8.143545 4.744201 35 H 5.063490 5.866857 3.314896 10.914437 6.006018 36 H 7.350811 8.954497 3.340548 7.705670 8.581770 37 H 7.624273 9.511527 4.075870 5.620152 8.857432 38 H 8.840906 10.899190 5.825713 3.483120 10.017868 39 H 7.088716 9.347368 4.861809 3.484106 8.220983 40 H 5.505126 7.690780 2.492029 5.632028 6.768386 41 H 3.954682 4.918586 4.919572 10.749647 4.542484 42 H 6.462296 5.754309 8.247161 14.916725 6.339142 43 H 6.035842 5.192059 7.413524 14.629951 6.057764 44 H 3.283720 3.899772 3.763663 10.633856 4.107066 45 H 2.618280 4.195340 2.695617 8.930957 3.814374 46 H 5.622659 7.074591 2.924667 9.531970 6.711084 47 H 6.652014 7.841443 3.442843 10.486278 7.718282 48 H 5.880072 6.795565 4.132834 11.228181 6.761240 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439163 1.547847 0.000000 14 C 4.696057 2.528905 1.560222 0.000000 15 C 5.866767 3.896899 2.549975 1.529058 0.000000 16 C 5.365716 2.892101 2.503824 1.499645 2.477762 17 C 7.054257 4.644505 4.772265 3.903892 4.682956 18 C 6.703041 4.263515 4.238446 3.656525 4.326036 19 C 10.730354 8.836015 8.881284 8.881460 9.192127 20 C 7.544392 5.242686 5.249885 4.912729 5.438206 21 C 8.531246 6.309914 6.508888 6.131036 6.725169 22 C 9.485351 7.381091 7.567880 7.321316 7.829441 23 C 9.563954 7.548658 7.585125 7.508340 7.869322 24 C 8.698358 6.686863 6.541520 6.558262 6.809024 25 C 7.652568 5.486692 5.287326 5.200095 5.508828 26 C 3.289512 2.527678 1.516853 2.516186 3.004278 27 C 4.022405 3.635818 2.525820 3.555064 3.568024 28 C 4.602942 4.770995 3.793498 4.696199 4.572139 29 C 4.614747 5.106150 4.334252 5.072556 5.081150 30 C 3.982061 4.384029 3.832056 4.406773 4.702417 31 C 3.266273 3.081948 2.546910 3.134034 3.707945 32 H 3.123128 4.454047 5.119059 6.635894 7.563717 33 H 1.077244 2.824390 3.702184 4.709050 5.898023 34 H 4.704331 2.636349 1.919525 2.479705 3.009579 35 H 4.634531 2.753615 2.157486 1.089612 2.153875 36 H 7.918907 5.584717 5.822012 4.936899 5.688628 37 H 8.707435 6.489353 6.815448 6.306802 7.009186 38 H 10.311641 8.253843 8.534828 8.253659 8.805334 39 H 9.001783 7.131146 6.870167 7.025388 7.144802 40 H 7.110113 4.980025 4.552568 4.566417 4.737505 41 H 4.530847 3.894654 2.722372 3.780400 3.654375 42 H 5.438132 6.153152 5.413603 6.115846 6.037407 43 H 4.437520 5.042202 4.676269 5.095359 5.453643 44 H 2.639337 1.086296 2.183238 2.663896 4.134571 45 H 3.272496 1.087351 2.157227 2.846412 4.213053 46 H 6.183503 4.174979 2.772045 2.157853 1.088361 47 H 6.752564 4.686186 3.498521 2.163478 1.088354 48 H 5.818317 4.236233 2.805392 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715940 6.598200 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714137 3.015061 2.496367 3.708436 1.398893 22 C 5.964672 4.392389 3.763910 2.446757 2.417182 23 C 6.305755 5.195479 4.257333 1.427018 2.791368 24 C 5.521170 4.938339 3.753447 2.446555 2.417678 25 C 4.140534 3.761287 2.479084 3.709155 1.398279 26 C 3.835225 6.192016 5.722830 10.258404 6.734905 27 C 4.828150 7.187976 6.530394 10.534598 7.363236 28 C 6.071598 8.466955 7.874994 11.877492 8.739433 29 C 6.522905 8.911626 8.507898 12.899062 9.517993 30 C 5.829130 8.135025 7.910539 12.682444 9.047153 31 C 4.500065 6.781972 6.560212 11.426551 7.714736 32 H 7.059078 8.501048 7.732376 10.104203 8.038250 33 H 5.474210 7.182843 7.017739 11.440524 8.010867 34 H 2.470607 4.214452 3.203806 7.088412 3.803001 35 H 2.117625 4.259869 4.326763 9.774130 5.691204 36 H 3.478433 1.076107 2.207416 6.598728 2.934284 37 H 4.825377 2.718521 2.721964 4.570572 2.155799 38 H 6.851485 5.050291 4.634634 2.667511 3.396655 39 H 6.157526 5.876036 4.619403 2.667716 3.397221 40 H 3.756287 4.032605 2.677012 4.580307 2.144386 41 H 4.848019 7.102752 6.268855 9.801708 6.920721 42 H 7.580100 9.971388 9.579908 13.921388 10.586450 43 H 6.474547 8.684552 8.601585 13.555194 9.809011 44 H 3.044656 4.662587 4.599635 9.535508 5.744060 45 H 2.631686 3.929781 3.455142 7.854394 4.314497 46 H 2.745164 4.782455 4.140536 8.473156 5.014453 47 H 2.699100 4.526518 4.395805 9.382169 5.560855 48 H 3.427872 5.713626 5.374997 10.150583 6.475083 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421629 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015568 9.053938 8.999724 7.885245 6.674628 27 C 8.706753 9.619122 9.369612 8.139322 7.047014 28 C 10.083738 11.000609 10.733169 9.484539 8.413108 29 C 10.820436 11.834063 11.694414 10.505343 9.356617 30 C 10.279612 11.387094 11.407791 10.316692 9.085832 31 C 8.923614 10.050479 10.126588 9.085125 7.826127 32 H 8.965337 9.529004 9.243440 8.345538 7.704753 33 H 8.978271 10.028614 10.214833 9.380494 8.252739 34 H 5.149420 6.027776 5.844305 4.703566 3.518120 35 H 6.802451 8.064192 8.377854 7.511512 6.139678 36 H 2.909867 4.235156 5.267308 5.289008 4.294267 37 H 1.080595 2.125993 3.378670 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399719 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286574 9.087278 8.705631 7.418922 6.424041 42 H 11.895000 12.899967 12.734555 11.526076 10.397062 43 H 10.990447 12.148142 12.253611 11.212476 9.951780 44 H 6.707938 7.877701 8.206721 7.445635 6.197800 45 H 5.310373 6.355930 6.568157 5.796766 4.630986 46 H 6.362810 7.338526 7.212661 6.061719 4.842013 47 H 6.749250 7.894678 8.044692 7.085035 5.784461 48 H 7.780739 8.868362 8.852776 7.736737 6.467192 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390003 2.373276 2.711019 2.385951 1.380404 32 H 5.139034 5.138070 5.713500 6.260383 6.255923 33 H 3.393444 4.306828 4.736410 4.447860 3.557555 34 H 3.181755 3.591552 4.973208 5.854978 5.614919 35 H 2.709641 3.938198 4.876654 4.949766 4.038842 36 H 7.235001 8.256655 9.528899 9.938488 9.113455 37 H 8.326212 9.154283 10.513632 11.135710 10.472684 38 H 10.034542 10.646554 12.028949 12.830339 12.335229 39 H 8.101295 8.173118 9.470027 10.584974 10.536365 40 H 5.845858 6.097960 7.446167 8.444957 8.270383 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898797 4.197545 5.176106 5.236881 4.263339 45 H 3.443766 4.433340 5.668865 6.124765 5.451778 46 H 3.360041 3.611769 4.716666 5.485277 5.324354 47 H 3.995971 4.611112 5.522658 5.913013 5.448151 48 H 2.664147 3.038906 3.795323 4.214931 3.949901 31 32 33 34 35 31 C 0.000000 32 H 5.718164 0.000000 33 H 2.931711 4.152732 0.000000 34 H 4.416220 5.387792 5.245908 0.000000 35 H 2.804194 7.004723 4.399331 3.488919 0.000000 36 H 7.763602 9.348436 8.016978 5.250818 5.199752 37 H 9.098603 9.414059 9.050805 5.696949 6.828781 38 H 10.984070 10.350237 10.832988 7.057771 8.936618 39 H 9.377548 8.349923 9.752986 4.964089 8.038099 40 H 7.067433 7.169652 7.724801 2.691298 5.585027 41 H 3.358316 5.064829 5.006068 3.154309 4.414028 42 H 3.376734 6.944027 5.221622 6.904316 5.947109 43 H 2.129375 6.934687 3.784781 6.532454 4.530395 44 H 2.971871 5.153341 2.541460 3.533680 2.451238 45 H 4.131009 4.682110 3.705330 2.395315 3.255527 46 H 4.353269 7.438464 6.391713 2.553102 3.054028 47 H 4.500956 8.579767 6.691608 3.837541 2.508618 48 H 3.199579 7.595496 5.774704 3.652757 2.478190 36 37 38 39 40 36 H 0.000000 37 H 2.263695 0.000000 38 H 4.686246 2.449370 0.000000 39 H 6.303977 4.943485 4.291451 0.000000 40 H 4.768685 4.285772 4.942301 2.466036 0.000000 41 H 8.176007 8.844883 10.138409 7.348743 5.422993 42 H 10.993691 12.213716 13.901016 11.566997 9.466479 43 H 9.610219 11.098950 13.062596 11.485906 9.182579 44 H 5.522619 6.719351 8.685110 7.983278 5.777339 45 H 4.826422 5.502919 7.206487 6.318624 4.272372 46 H 5.800071 6.802255 8.358607 6.287287 3.970766 47 H 5.429687 6.936709 8.818379 7.499625 5.132932 48 H 6.718211 8.072452 9.857068 7.990515 5.625094 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657502 6.246346 4.715464 0.000000 45 H 4.478291 7.181649 6.118511 1.767101 0.000000 46 H 3.371586 6.436949 6.187932 4.651612 4.331815 47 H 4.720293 6.816462 6.074749 4.766781 4.906348 48 H 3.315857 5.104032 4.705315 4.427656 4.776918 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389120 0.0704132 0.0657428 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6403801694 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6005283326 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= -0.000007 -0.000003 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1665. Iteration 1 A*A^-1 deviation from orthogonality is 3.63D-15 for 1363 31. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1665. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2191 1115. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 A.U. after 2 cycles NFock= 2 Conv=0.96D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000062 0.000005670 0.000002224 2 9 0.000002893 0.000004277 0.000001983 3 9 -0.000002745 -0.000002372 -0.000001231 4 8 -0.000001089 -0.000001297 -0.000000587 5 7 0.000004903 -0.000001439 0.000000169 6 7 0.000004350 -0.000003617 -0.000000886 7 7 0.000007590 -0.000003026 -0.000000215 8 7 -0.000001503 0.000001272 0.000000287 9 7 -0.000003723 -0.000007375 -0.000003386 10 6 0.000006166 -0.000004665 -0.000001124 11 6 0.000006277 -0.000000997 0.000000489 12 6 0.000003235 0.000000679 0.000000590 13 6 0.000000270 0.000000766 0.000000341 14 6 -0.000001143 0.000003172 0.000001065 15 6 -0.000004016 0.000003369 0.000000820 16 6 -0.000000779 0.000003034 0.000001186 17 6 -0.000000329 0.000004037 0.000001562 18 6 -0.000001063 0.000001729 0.000000305 19 6 -0.000002956 -0.000006035 -0.000002430 20 6 -0.000001590 -0.000000275 -0.000000235 21 6 -0.000000913 -0.000000004 -0.000000124 22 6 -0.000001466 -0.000001814 -0.000000861 23 6 -0.000002729 -0.000003936 -0.000001921 24 6 -0.000003447 -0.000004207 -0.000002162 25 6 -0.000002910 -0.000002355 -0.000001316 26 6 0.000000153 0.000000852 0.000000363 27 6 -0.000001222 -0.000000851 -0.000000506 28 6 -0.000001297 -0.000000747 -0.000000486 29 6 -0.000000076 0.000001052 0.000000402 30 6 0.000001378 0.000002733 0.000001194 31 6 0.000001390 0.000002643 0.000001178 32 1 0.000006537 -0.000006658 -0.000001751 33 1 0.000006736 0.000000917 0.000001141 34 1 -0.000001316 -0.000001180 -0.000000629 35 1 -0.000000122 0.000004732 0.000001810 36 1 0.000000126 0.000004820 0.000001879 37 1 0.000000173 0.000001577 0.000000614 38 1 -0.000000780 -0.000001696 -0.000000717 39 1 -0.000004408 -0.000005857 -0.000002785 40 1 -0.000003523 -0.000002537 -0.000001377 41 1 -0.000002277 -0.000002240 -0.000001137 42 1 -0.000000169 0.000001063 0.000000389 43 1 0.000002417 0.000004143 0.000001897 44 1 0.000004041 0.000002313 0.000001399 45 1 0.000003108 0.000000067 0.000000393 46 1 -0.000005035 0.000001759 0.000000056 47 1 -0.000004972 0.000005018 0.000001315 48 1 -0.000004208 0.000003486 0.000000813 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007590 RMS 0.000002783 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 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= -1.32D-11 DEPred=-1.46D-12 R= 9.02D+00 Trust test= 9.02D+00 RLast= 2.36D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 ITU= -1 0 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-6.52724240D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18302825D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005194 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 0.00000 0.00000 -0.00000 -0.00000 3.27146 R2 3.23498 -0.00000 0.00000 0.00000 0.00000 3.23498 R3 2.56207 -0.00000 0.00000 0.00000 0.00000 2.56207 R4 2.53989 -0.00000 0.00000 -0.00000 -0.00000 2.53989 R5 2.65512 -0.00000 0.00000 -0.00000 -0.00000 2.65512 R6 1.83791 -0.00000 0.00000 0.00000 0.00000 1.83791 R7 2.54863 -0.00000 0.00000 -0.00000 -0.00000 2.54863 R8 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R9 2.72579 -0.00000 0.00000 -0.00000 -0.00000 2.72579 R10 2.49241 0.00000 0.00000 -0.00000 -0.00000 2.49241 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49187 0.00000 0.00000 0.00000 0.00000 2.49187 R13 2.45953 -0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19096 -0.00000 0.00000 -0.00000 -0.00000 2.19096 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92501 0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05480 -0.00000 0.00000 0.00000 0.00000 2.05480 R21 2.94839 0.00000 0.00000 0.00000 0.00000 2.94839 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05907 0.00000 0.00000 -0.00000 -0.00000 2.05907 R26 2.05670 -0.00000 0.00000 -0.00000 -0.00000 2.05670 R27 2.05669 0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58397 0.00000 0.00000 0.00000 0.00000 2.58397 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69667 0.00000 0.00000 0.00000 0.00000 2.69667 R33 2.64352 0.00000 0.00000 -0.00000 -0.00000 2.64352 R34 2.64236 0.00000 0.00000 0.00000 0.00000 2.64236 R35 2.60987 0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64087 0.00000 0.00000 0.00000 0.00000 2.64087 R40 2.61221 0.00000 0.00000 -0.00000 -0.00000 2.61221 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62874 0.00000 0.00000 0.00000 0.00000 2.62874 R44 2.62672 0.00000 0.00000 0.00000 0.00000 2.62672 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 -0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85433 0.00000 0.00000 0.00000 0.00000 1.85433 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12737 0.00000 0.00000 0.00000 0.00000 2.12737 A5 2.23743 -0.00000 0.00000 -0.00000 -0.00000 2.23743 A6 1.78478 0.00000 0.00000 -0.00000 -0.00000 1.78478 A7 1.78531 -0.00000 0.00000 -0.00000 -0.00000 1.78531 A8 1.95806 -0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01154 0.00000 0.00000 0.00000 0.00000 2.01154 A10 2.12122 -0.00000 0.00000 0.00000 0.00000 2.12122 A11 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13894 0.00000 0.00000 -0.00000 -0.00000 2.13894 A14 2.21680 0.00000 0.00000 0.00000 0.00000 2.21680 A15 1.97138 0.00000 0.00000 0.00000 0.00000 1.97138 A16 1.87805 -0.00000 0.00000 0.00000 0.00000 1.87805 A17 1.88557 -0.00000 0.00000 -0.00000 -0.00000 1.88557 A18 1.93271 -0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.89600 -0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89845 0.00000 0.00000 0.00000 0.00000 1.89846 A21 1.91363 0.00000 0.00000 -0.00000 -0.00000 1.91363 A22 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A23 1.86737 -0.00000 0.00000 0.00000 0.00000 1.86737 A24 1.90082 -0.00000 0.00000 -0.00000 -0.00000 1.90082 A25 1.93953 0.00000 0.00000 0.00000 0.00000 1.93953 A26 1.91474 0.00000 0.00000 0.00000 0.00000 1.91474 A27 1.94185 0.00000 0.00000 -0.00000 -0.00000 1.94185 A28 1.91654 -0.00000 0.00000 -0.00000 -0.00000 1.91654 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87955 A30 1.91611 0.00000 0.00000 0.00000 0.00000 1.91611 A31 1.91165 -0.00000 0.00000 0.00000 0.00000 1.91165 A32 1.89729 0.00000 0.00000 0.00000 0.00000 1.89729 A33 1.91840 0.00000 0.00000 0.00000 0.00000 1.91840 A34 1.92619 0.00000 0.00000 -0.00000 -0.00000 1.92619 A35 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A36 1.89860 -0.00000 0.00000 -0.00000 -0.00000 1.89860 A37 1.89715 -0.00000 0.00000 -0.00000 -0.00000 1.89715 A38 1.89412 -0.00000 0.00000 0.00000 0.00000 1.89412 A39 1.98586 0.00000 0.00000 0.00000 0.00000 1.98586 A40 2.15092 0.00000 0.00000 0.00000 0.00000 2.15092 A41 2.14637 -0.00000 0.00000 -0.00000 -0.00000 2.14637 A42 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A43 2.10526 0.00000 0.00000 0.00000 0.00000 2.10526 A44 2.24839 0.00000 0.00000 -0.00000 -0.00000 2.24838 A45 1.98930 0.00000 0.00000 0.00000 0.00000 1.98931 A46 2.08563 0.00000 0.00000 -0.00000 -0.00000 2.08563 A47 2.20822 -0.00000 0.00000 -0.00000 -0.00000 2.20822 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.09200 -0.00000 0.00000 -0.00000 -0.00000 2.09200 A50 2.07558 0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 -0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09869 -0.00000 0.00000 -0.00000 -0.00000 2.09869 A53 2.07607 0.00000 0.00000 0.00000 0.00000 2.07607 A54 2.08995 -0.00000 0.00000 -0.00000 -0.00000 2.08995 A55 2.09985 0.00000 0.00000 0.00000 0.00000 2.09985 A56 2.09336 -0.00000 0.00000 0.00000 0.00000 2.09336 A57 2.09376 0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09498 0.00000 0.00000 -0.00000 -0.00000 2.09498 A59 2.09444 -0.00000 0.00000 0.00000 0.00000 2.09444 A60 2.08976 -0.00000 0.00000 -0.00000 -0.00000 2.08976 A61 2.09333 -0.00000 0.00000 -0.00000 -0.00000 2.09333 A62 2.10009 0.00000 0.00000 0.00000 0.00000 2.10009 A63 2.10828 0.00000 0.00000 -0.00000 -0.00000 2.10828 A64 2.08217 -0.00000 0.00000 -0.00000 -0.00000 2.08216 A65 2.09272 0.00000 0.00000 0.00000 0.00000 2.09272 A66 2.10367 -0.00000 0.00000 -0.00000 -0.00000 2.10367 A67 2.13468 0.00000 0.00000 0.00000 0.00000 2.13468 A68 2.04482 -0.00000 0.00000 -0.00000 -0.00000 2.04482 A69 2.08939 0.00000 0.00000 0.00000 0.00000 2.08939 A70 2.09042 -0.00000 0.00000 -0.00000 -0.00000 2.09042 A71 2.10338 0.00000 0.00000 0.00000 0.00000 2.10338 A72 2.06839 0.00000 0.00000 0.00000 0.00000 2.06839 A73 2.07459 -0.00000 0.00000 -0.00000 -0.00000 2.07459 A74 2.14020 -0.00000 0.00000 0.00000 0.00000 2.14020 A75 2.06263 0.00000 0.00000 -0.00000 -0.00000 2.06263 A76 2.09992 -0.00000 0.00000 -0.00000 -0.00000 2.09992 A77 2.12063 -0.00000 0.00000 0.00000 0.00000 2.12063 A78 2.07782 0.00000 0.00000 0.00000 0.00000 2.07782 A79 2.12174 -0.00000 0.00000 0.00000 0.00000 2.12174 A80 2.08362 -0.00000 0.00000 -0.00000 -0.00000 2.08362 A81 2.07383 0.00000 0.00000 0.00000 0.00000 2.07383 A82 2.05767 -0.00000 0.00000 -0.00000 -0.00000 2.05767 A83 2.15150 -0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 A85 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D1 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D2 3.13292 0.00000 0.00000 0.00001 0.00001 3.13293 D3 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D4 -3.12095 -0.00000 0.00000 0.00000 0.00000 -3.12094 D5 1.24345 -0.00000 0.00000 0.00001 0.00001 1.24346 D6 -0.85140 0.00000 0.00000 0.00001 0.00001 -0.85138 D7 -2.93463 -0.00000 0.00000 0.00001 0.00001 -2.93462 D8 0.00645 -0.00000 0.00000 -0.00000 -0.00000 0.00644 D9 3.07608 0.00000 0.00000 0.00000 0.00000 3.07608 D10 -0.00818 0.00000 0.00000 0.00000 0.00000 -0.00818 D11 -3.13728 0.00000 0.00000 -0.00000 -0.00000 -3.13728 D12 -3.07202 -0.00000 0.00000 -0.00000 -0.00000 -3.07202 D13 0.08207 -0.00000 0.00000 -0.00000 -0.00000 0.08207 D14 -1.34770 -0.00000 0.00000 -0.00000 -0.00000 -1.34770 D15 2.79690 -0.00000 0.00000 -0.00000 -0.00000 2.79690 D16 0.74991 -0.00000 0.00000 -0.00000 -0.00000 0.74991 D17 1.70769 0.00000 0.00000 -0.00000 -0.00000 1.70769 D18 -0.43089 0.00000 0.00000 -0.00000 -0.00000 -0.43090 D19 -2.47789 0.00000 0.00000 -0.00000 -0.00000 -2.47789 D20 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00287 D21 3.13049 -0.00000 0.00000 0.00000 0.00000 3.13049 D22 -0.00180 -0.00000 0.00000 -0.00000 -0.00000 -0.00180 D23 -3.13501 0.00000 0.00000 0.00000 0.00000 -3.13501 D24 0.00589 0.00000 0.00000 -0.00000 -0.00000 0.00589 D25 3.13429 0.00000 0.00000 0.00000 0.00000 3.13429 D26 -0.00628 -0.00000 0.00000 -0.00000 -0.00000 -0.00628 D27 -3.13868 -0.00000 0.00000 -0.00001 -0.00001 -3.13870 D28 0.01062 -0.00000 0.00000 -0.00000 -0.00000 0.01062 D29 -3.13840 0.00000 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-0.00000 -0.00298 D121 3.12265 -0.00000 0.00000 -0.00000 -0.00000 3.12265 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000318 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-3.253667D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902554 8.103175 6.706899 2 9 0 -1.698143 11.030760 3.033308 3 9 0 2.321073 9.169932 -0.074325 4 8 0 1.177348 8.315349 4.492193 5 7 0 1.079653 11.286625 4.980823 6 7 0 2.365374 11.070331 5.325882 7 7 0 2.158733 13.024935 4.211959 8 7 0 -0.480472 7.326278 6.511764 9 7 0 3.576948 4.014931 12.028660 10 6 0 2.968320 12.140046 4.844490 11 6 0 0.977407 12.448245 4.315451 12 6 0 0.046901 10.313781 5.240813 13 6 0 0.063491 9.133608 4.239442 14 6 0 -1.258087 8.319195 4.395834 15 6 0 -1.262387 7.089507 3.487063 16 6 0 -1.427845 7.895331 5.824280 17 6 0 -2.170503 7.374888 8.072268 18 6 0 -0.877180 7.027860 7.795470 19 6 0 2.820674 4.525108 11.313121 20 6 0 0.069115 6.385339 8.712501 21 6 0 -0.209265 6.270965 10.078636 22 6 0 0.686450 5.660041 10.934124 23 6 0 1.889784 5.153192 10.432591 24 6 0 2.181255 5.264647 9.070387 25 6 0 1.275617 5.875314 8.223206 26 6 0 0.192692 9.629688 2.811838 27 6 0 1.221304 9.171738 1.994941 28 6 0 1.317624 9.628093 0.693563 29 6 0 0.423896 10.533474 0.153341 30 6 0 -0.604495 11.000352 0.960157 31 6 0 -0.698084 10.542381 2.259010 32 1 0 4.028985 12.289424 4.960876 33 1 0 0.037721 12.824084 3.946414 34 1 0 0.992102 7.854245 5.328246 35 1 0 -2.085124 8.974976 4.125254 36 1 0 -2.727333 7.232256 8.981995 37 1 0 -1.127381 6.672941 10.482571 38 1 0 0.464654 5.578293 11.988092 39 1 0 3.110488 4.871950 8.683974 40 1 0 1.494743 5.956380 7.169138 41 1 0 1.937724 8.464938 2.381636 42 1 0 0.534363 10.864935 -0.868188 43 1 0 -1.329097 11.713525 0.596337 44 1 0 -0.907574 10.831495 5.209358 45 1 0 0.199081 9.920991 6.243255 46 1 0 -0.411917 6.452168 3.721643 47 1 0 -2.177876 6.517972 3.627576 48 1 0 -1.197559 7.387329 2.442089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849396 0.000000 3 F 8.626080 5.410560 0.000000 4 O 4.647101 4.215477 4.784507 0.000000 5 N 5.382534 3.402122 5.619255 3.012770 0.000000 6 N 6.201798 4.665794 5.725008 3.113899 1.348676 7 N 7.487662 4.499049 5.767117 4.818905 2.185701 8 N 2.551103 5.225473 7.390824 2.793796 4.523508 9 N 9.328388 12.568405 13.214897 9.002778 10.430054 10 C 7.364243 5.127063 5.782321 4.237924 2.077012 11 C 6.297044 3.288118 5.641179 4.141502 1.342585 12 C 3.966796 2.903845 5.893297 2.414968 1.442428 13 C 3.993440 2.856099 4.868941 1.405029 2.493534 14 C 2.844637 3.066385 5.789341 2.437344 3.822680 15 C 3.753001 3.991147 5.463775 2.909516 5.033117 16 C 1.731180 4.206365 7.104402 2.955994 4.301145 17 C 1.711879 6.243368 9.474355 4.990942 5.951658 18 C 2.538391 6.274981 8.760763 4.097603 5.467039 19 C 8.171608 11.458557 12.308449 7.974429 9.425883 20 C 3.975452 7.546945 9.488603 4.771176 6.242533 21 C 4.688220 8.631863 10.857681 6.108236 7.266764 22 C 6.059644 9.846512 11.669502 6.984992 8.200906 23 C 6.749050 10.107839 11.256798 6.767210 8.246034 24 C 6.283981 9.205656 9.944674 5.592358 7.362219 25 C 4.971887 7.896639 8.988687 4.459135 6.311397 26 C 5.204066 2.363749 3.615427 2.349602 2.869954 27 C 6.352211 3.613494 2.343365 2.640379 3.661734 28 C 7.503032 4.066538 1.344051 4.021513 4.603038 29 C 7.740850 3.611724 2.347415 4.930863 4.929689 30 C 6.833723 2.344130 3.602712 4.781160 4.368531 31 C 5.531106 1.355791 4.055043 3.669335 3.335043 32 H 8.283690 6.172500 6.164532 4.913733 3.115215 33 H 6.209065 2.657630 5.893459 4.682447 2.125890 34 H 4.138961 4.753357 5.717077 0.972583 3.451028 35 H 2.844842 2.359735 6.090077 3.348653 4.011425 36 H 2.442388 7.132653 10.547887 6.047970 6.851309 37 H 4.410499 8.649155 11.383095 6.625248 7.511745 38 H 6.753081 10.704917 12.721952 8.011735 9.058978 39 H 7.106779 9.642815 9.787932 5.758910 7.680212 40 H 4.915141 7.283471 7.967277 3.582110 5.776897 41 H 6.501313 4.497515 2.583741 2.248333 3.931154 42 H 8.764797 4.498138 2.587583 5.970553 5.889490 43 H 7.269757 2.557575 4.499266 5.745221 5.020760 44 H 3.696797 2.323769 6.411104 3.345477 2.051449 45 H 3.624854 3.890348 6.706621 2.569302 2.057693 46 H 4.223844 4.805382 5.409700 2.567286 5.213664 47 H 3.538397 4.576959 6.401367 3.903288 5.931511 48 H 4.648446 3.724878 4.678759 3.271747 5.180287 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850061 6.687990 0.000000 9 N 9.806824 12.012174 7.606827 0.000000 10 C 1.318929 1.355934 6.151938 10.862791 0.000000 11 C 2.201379 1.318640 5.760534 11.720580 2.082931 12 C 2.440272 3.587302 3.289166 9.910177 3.467998 13 C 3.198424 4.419641 2.953944 9.960780 4.224072 14 C 4.643621 5.818287 2.463276 10.008211 5.715130 15 C 5.691122 6.889038 3.133092 10.287423 6.726770 16 C 4.971674 6.463433 1.301527 8.865653 6.189012 17 C 6.463212 8.097364 2.300812 7.744388 7.715749 18 C 5.740609 7.617298 1.376347 6.843749 7.044899 19 C 8.882245 11.095573 6.465071 1.159408 9.992611 20 C 6.220220 8.288885 2.455739 5.377791 7.515554 21 C 7.228509 9.254265 3.729586 4.819511 8.481712 22 C 7.971349 10.079523 4.867784 3.501339 9.180471 23 C 7.830529 10.036580 5.070828 2.586426 9.011451 24 C 6.910946 9.155703 4.228671 3.501590 8.108562 25 C 6.047334 8.245428 2.849242 4.820647 7.316272 26 C 3.621660 4.165736 4.410023 11.310548 4.258836 27 C 4.001090 4.543244 5.167538 11.524636 4.470218 28 C 4.963488 4.962370 6.510220 12.848991 5.124930 29 C 5.550923 5.068474 7.178686 13.908859 5.573334 30 C 5.280585 4.723196 6.658419 13.740173 5.399255 31 C 4.366831 4.258931 5.336346 12.503182 4.762327 32 H 2.094521 2.144691 6.882825 10.891517 1.077437 33 H 3.224369 2.146985 6.088959 12.467959 3.140519 34 H 3.497011 5.416933 1.961617 8.143544 4.744212 35 H 5.063493 5.866857 3.314898 10.914437 6.006019 36 H 7.350758 8.954441 3.340548 7.705667 8.581714 37 H 7.624160 9.511412 4.075862 5.620153 8.857311 38 H 8.840828 10.899111 5.825708 3.483120 10.017784 39 H 7.088857 9.347509 4.861811 3.484106 8.221135 40 H 5.505278 7.690921 2.492034 5.632029 6.768541 41 H 3.954686 4.918587 4.919571 10.749637 4.542488 42 H 6.462298 5.754309 8.247162 14.916721 6.339144 43 H 6.035844 5.192059 7.413527 14.629957 6.057765 44 H 3.283719 3.899772 3.763672 10.633878 4.107066 45 H 2.618278 4.195339 2.695631 8.930982 3.814372 46 H 5.622665 7.074597 2.924644 9.531931 6.711091 47 H 6.652017 7.841444 3.442830 10.486250 7.718285 48 H 5.880073 6.795568 4.132819 11.228149 6.761242 11 12 13 14 15 11 C 0.000000 12 C 2.505608 0.000000 13 C 3.439163 1.547846 0.000000 14 C 4.696057 2.528904 1.560223 0.000000 15 C 5.866769 3.896898 2.549975 1.529057 0.000000 16 C 5.365709 2.892094 2.503822 1.499645 2.477763 17 C 7.054216 4.644470 4.772250 3.903893 4.682971 18 C 6.703029 4.263505 4.238440 3.656523 4.326032 19 C 10.730383 8.836033 8.881287 8.881455 9.192101 20 C 7.544393 5.242687 5.249883 4.912726 5.438194 21 C 8.531194 6.309874 6.508863 6.131029 6.725170 22 C 9.485315 7.381064 7.567860 7.321308 7.829435 23 C 9.563975 7.548672 7.585126 7.508335 7.869298 24 C 8.698433 6.686916 6.541544 6.558260 6.808986 25 C 7.652640 5.486747 5.287353 5.200094 5.508791 26 C 3.289512 2.527679 1.516853 2.516187 3.004281 27 C 4.022406 3.635818 2.525820 3.555066 3.568030 28 C 4.602942 4.770995 3.793498 4.696202 4.572146 29 C 4.614747 5.106150 4.334252 5.072558 5.081158 30 C 3.982061 4.384030 3.832056 4.406775 4.702424 31 C 3.266273 3.081949 2.546910 3.134035 3.707949 32 H 3.123127 4.454046 5.119062 6.635897 7.563722 33 H 1.077244 2.824390 3.702181 4.709047 5.898022 34 H 4.704338 2.636355 1.919526 2.479702 3.009568 35 H 4.634530 2.753616 2.157487 1.089612 2.153875 36 H 7.918855 5.584676 5.821996 4.936901 5.688648 37 H 8.707332 6.489274 6.815403 6.306790 7.009200 38 H 10.311574 8.253795 8.534797 8.253651 8.805335 39 H 9.001903 7.131230 6.870209 7.025388 7.144751 40 H 7.110237 4.980123 4.552623 4.566419 4.737449 41 H 4.530847 3.894654 2.722372 3.780403 3.654380 42 H 5.438131 6.153153 5.413603 6.115848 6.037415 43 H 4.437520 5.042203 4.676269 5.095361 5.453649 44 H 2.639337 1.086296 2.183238 2.663895 4.134570 45 H 3.272496 1.087351 2.157226 2.846411 4.213050 46 H 6.183508 4.174979 2.772048 2.157853 1.088361 47 H 6.752563 4.686185 3.498522 2.163477 1.088354 48 H 5.818319 4.236232 2.805390 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222910 1.367381 0.000000 19 C 7.715938 6.598199 5.684343 0.000000 20 C 3.586473 2.530809 1.466033 4.218384 0.000000 21 C 4.714133 3.015065 2.496367 3.708436 1.398893 22 C 5.964669 4.392391 3.763910 2.446757 2.417182 23 C 6.305753 5.195477 4.257332 1.427018 2.791367 24 C 5.521169 4.938335 3.753446 2.446556 2.417678 25 C 4.140534 3.761283 2.479083 3.709156 1.398279 26 C 3.835224 6.192006 5.722825 10.258404 6.734902 27 C 4.828151 7.187970 6.530389 10.534592 7.363231 28 C 6.071600 8.466950 7.874990 11.877485 8.739428 29 C 6.522905 8.911620 8.507895 12.899058 9.517989 30 C 5.829130 8.135016 7.910535 12.682446 9.047151 31 C 4.500064 6.781961 6.560208 11.426555 7.714735 32 H 7.059074 8.501004 7.732363 10.104239 8.038251 33 H 5.474201 7.182803 7.017727 11.440551 8.010869 34 H 2.470604 4.214440 3.203798 7.088411 3.802995 35 H 2.117626 4.259870 4.326763 9.774130 5.691204 36 H 3.478434 1.076107 2.207416 6.598726 2.934283 37 H 4.825370 2.718528 2.721963 4.570573 2.155798 38 H 6.851481 5.050295 4.634634 2.667511 3.396655 39 H 6.157528 5.876031 4.619402 2.667716 3.397220 40 H 3.756287 4.032596 2.677009 4.580309 2.144386 41 H 4.848021 7.102748 6.268850 9.801699 6.920714 42 H 7.580101 9.971383 9.579905 13.921384 10.586446 43 H 6.474546 8.684542 8.601581 13.555198 9.809010 44 H 3.044647 4.662550 4.599624 9.535527 5.744061 45 H 2.631678 3.929740 3.455129 7.854416 4.314499 46 H 2.745161 4.782465 4.140527 8.473119 5.014432 47 H 2.699105 4.526548 4.395809 9.382143 5.560847 48 H 3.427873 5.713641 5.374993 10.150553 6.475069 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782773 2.421630 1.397490 0.000000 25 C 2.409157 2.782542 2.404172 1.382320 0.000000 26 C 8.015544 9.053918 8.999723 7.885265 6.674650 27 C 8.706729 9.619099 9.369606 8.139336 7.047030 28 C 10.083715 11.000587 10.733163 9.484550 8.413123 29 C 10.820414 11.834043 11.694411 10.505358 9.356634 30 C 10.279590 11.387075 11.407792 10.316712 9.085853 31 C 8.923592 10.050462 10.126591 9.085148 7.826151 32 H 8.965271 9.528953 9.243465 8.345638 7.704845 33 H 8.978225 10.028582 10.214853 9.380561 8.252802 34 H 5.149395 6.027754 5.844301 4.703586 3.518145 35 H 6.802447 8.064188 8.377853 7.511516 6.139682 36 H 2.909875 4.235160 5.267305 5.289001 4.294259 37 H 1.080596 2.125994 3.378671 3.863241 3.393426 38 H 2.140089 1.080150 2.152043 3.399720 3.862674 39 H 3.863040 3.400032 2.151018 1.080278 2.141447 40 H 3.386411 3.862159 3.383976 2.136478 1.079651 41 H 8.286549 9.087254 8.705621 7.418932 6.424054 42 H 11.894978 12.899947 12.734551 11.526090 10.397077 43 H 10.990427 12.148125 12.253614 11.212498 9.951802 44 H 6.707901 7.877677 8.206735 7.445683 6.197849 45 H 5.310328 6.355901 6.568174 5.796828 4.631051 46 H 6.362803 7.338512 7.212627 6.061667 4.841962 47 H 6.749268 7.894685 8.044670 7.084986 5.784413 48 H 7.780736 8.868352 8.852750 7.736697 6.467155 26 27 28 29 30 26 C 0.000000 27 C 1.391072 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390003 2.373277 2.711019 2.385951 1.380404 32 H 5.139038 5.138075 5.713505 6.260386 6.255926 33 H 3.393441 4.306825 4.736407 4.447857 3.557551 34 H 3.181755 3.591551 4.973207 5.854978 5.614919 35 H 2.709641 3.938199 4.876655 4.949767 4.038843 36 H 7.234989 8.256648 9.528894 9.938482 9.113445 37 H 8.326170 9.154243 10.513594 11.135671 10.472644 38 H 10.034511 10.646521 12.028916 12.830308 12.335200 39 H 8.101332 8.173148 9.470054 10.585005 10.536401 40 H 5.845905 6.098001 7.446202 8.444994 8.270424 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898798 4.197546 5.176108 5.236883 4.263342 45 H 3.443766 4.433339 5.668864 6.124764 5.451778 46 H 3.360050 3.611782 4.716681 5.485291 5.324366 47 H 3.995973 4.611116 5.522663 5.913018 5.448154 48 H 2.664149 3.038906 3.795327 4.214939 3.949909 31 32 33 34 35 31 C 0.000000 32 H 5.718167 0.000000 33 H 2.931708 4.152732 0.000000 34 H 4.416221 5.387804 5.245913 0.000000 35 H 2.804194 7.004724 4.399328 3.488918 0.000000 36 H 7.763588 9.348378 8.016929 5.250804 5.199754 37 H 9.098561 9.413932 9.050711 5.696908 6.828772 38 H 10.984041 10.350144 10.832929 7.057741 8.936612 39 H 9.377588 8.350090 9.753092 4.964126 8.038105 40 H 7.067478 7.169816 7.724909 2.691361 5.585034 41 H 3.358316 5.064835 5.006065 3.154308 4.414029 42 H 3.376734 6.944030 5.221619 6.904316 5.947110 43 H 2.129375 6.934689 3.784778 6.532455 4.530395 44 H 2.971873 5.153340 2.541461 3.533684 2.451238 45 H 4.131010 4.682108 3.705330 2.395321 3.255529 46 H 4.353278 7.438473 6.391715 2.553089 3.054028 47 H 4.500958 8.579771 6.691605 3.837534 2.508616 48 H 3.199585 7.595498 5.774705 3.652743 2.478193 36 37 38 39 40 36 H 0.000000 37 H 2.263715 0.000000 38 H 4.686255 2.449372 0.000000 39 H 6.303968 4.943486 4.291451 0.000000 40 H 4.768672 4.285771 4.942302 2.466038 0.000000 41 H 8.176001 8.844845 10.138375 7.348769 5.423032 42 H 10.993685 12.213678 13.900984 11.567026 9.466513 43 H 9.610208 11.098910 13.062568 11.485945 9.182620 44 H 5.522575 6.719276 8.685066 7.983354 5.777423 45 H 4.826374 5.502829 7.206434 6.318718 4.272486 46 H 5.800085 6.802263 8.358601 6.287221 3.970690 47 H 5.429724 6.936751 8.818400 7.499556 5.132853 48 H 6.718231 8.072461 9.857065 7.990464 5.625042 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517424 0.000000 44 H 4.657502 6.246348 4.715466 0.000000 45 H 4.478289 7.181648 6.118512 1.767102 0.000000 46 H 3.371599 6.436964 6.187943 4.651611 4.331811 47 H 4.720297 6.816467 6.074751 4.766779 4.906347 48 H 3.315855 5.104041 4.705324 4.427658 4.776915 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389122 0.0704130 0.0657430 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6407691658 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6009173224 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= 0.000018 0.000019 -0.000023 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2804. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1267 223. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1665. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2746 2630. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000158 0.000005637 0.000002114 2 9 0.000002895 0.000004204 0.000002022 3 9 -0.000002684 -0.000002423 -0.000001277 4 8 -0.000000972 -0.000001360 -0.000000768 5 7 0.000004594 -0.000000816 0.000000059 6 7 0.000004888 -0.000003942 -0.000000910 7 7 0.000006977 -0.000003099 -0.000000294 8 7 -0.000001406 0.000001174 0.000000409 9 7 -0.000003445 -0.000007534 -0.000003150 10 6 0.000006272 -0.000004691 -0.000000869 11 6 0.000006372 -0.000000882 0.000000194 12 6 0.000002985 0.000000529 0.000000664 13 6 0.000000144 0.000000683 0.000000269 14 6 -0.000001087 0.000003208 0.000001052 15 6 -0.000004034 0.000003321 0.000000734 16 6 -0.000001070 0.000003400 0.000000902 17 6 -0.000000066 0.000003915 0.000001401 18 6 -0.000001081 0.000001650 0.000000948 19 6 -0.000003550 -0.000005664 -0.000002950 20 6 -0.000001691 -0.000000203 -0.000000416 21 6 -0.000000795 -0.000000071 -0.000000218 22 6 -0.000001352 -0.000001948 -0.000000889 23 6 -0.000002580 -0.000004024 -0.000001822 24 6 -0.000003347 -0.000004207 -0.000001901 25 6 -0.000003050 -0.000002286 -0.000001157 26 6 0.000000168 0.000000893 0.000000306 27 6 -0.000001364 -0.000000785 -0.000000418 28 6 -0.000001368 -0.000000695 -0.000000389 29 6 -0.000000053 0.000000987 0.000000404 30 6 0.000001337 0.000002744 0.000001281 31 6 0.000001536 0.000002587 0.000001242 32 1 0.000006595 -0.000006680 -0.000001747 33 1 0.000007018 0.000000837 0.000001263 34 1 -0.000001309 -0.000001208 -0.000000538 35 1 -0.000000102 0.000004736 0.000001819 36 1 0.000000096 0.000004827 0.000001832 37 1 0.000000138 0.000001485 0.000000615 38 1 -0.000000797 -0.000001730 -0.000000814 39 1 -0.000004443 -0.000005782 -0.000002774 40 1 -0.000003461 -0.000002495 -0.000001443 41 1 -0.000002277 -0.000002264 -0.000001155 42 1 -0.000000178 0.000001069 0.000000376 43 1 0.000002422 0.000004155 0.000001878 44 1 0.000004076 0.000002369 0.000001395 45 1 0.000003095 0.000000072 0.000000460 46 1 -0.000005007 0.000001765 0.000000064 47 1 -0.000004968 0.000005032 0.000001332 48 1 -0.000004226 0.000003510 0.000000868 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007534 RMS 0.000002782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000290 RMS 0.000000078 Search for a local minimum. Step number 185 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 185 DE= 4.27D-11 DEPred=-3.25D-11 R=-1.31D+00 Trust test=-1.31D+00 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 ITU= 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-9.47004212D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18302834D-03 Quartic linear search produced a step of -0.79958. 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 3.27146 -0.00000 0.00000 0.00000 0.00000 3.27146 R2 3.23498 0.00000 -0.00000 -0.00000 -0.00000 3.23498 R3 2.56207 -0.00000 -0.00000 0.00000 -0.00000 2.56207 R4 2.53989 0.00000 0.00000 -0.00000 -0.00000 2.53989 R5 2.65512 0.00000 0.00000 -0.00000 0.00000 2.65512 R6 1.83791 0.00000 -0.00000 0.00000 -0.00000 1.83791 R7 2.54863 0.00000 0.00000 -0.00000 -0.00000 2.54863 R8 2.53712 -0.00000 -0.00000 0.00000 -0.00000 2.53712 R9 2.72579 0.00000 0.00000 -0.00000 0.00000 2.72579 R10 2.49241 -0.00000 0.00000 0.00000 0.00000 2.49241 R11 2.56234 0.00000 0.00000 -0.00000 0.00000 2.56234 R12 2.49187 -0.00000 -0.00000 0.00000 0.00000 2.49187 R13 2.45953 0.00000 -0.00000 -0.00000 -0.00000 2.45953 R14 2.60092 0.00000 0.00000 -0.00000 0.00000 2.60092 R15 2.19096 0.00000 0.00000 -0.00000 0.00000 2.19096 R16 2.03606 0.00000 0.00000 -0.00000 0.00000 2.03606 R17 2.03570 -0.00000 -0.00000 0.00000 -0.00000 2.03570 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 -0.00000 -0.00000 0.00000 -0.00000 2.05280 R20 2.05480 0.00000 -0.00000 -0.00000 -0.00000 2.05480 R21 2.94839 -0.00000 -0.00000 0.00000 -0.00000 2.94839 R22 2.86644 -0.00000 -0.00000 0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 -0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05907 -0.00000 0.00000 -0.00000 0.00000 2.05907 R26 2.05670 0.00000 0.00000 -0.00000 0.00000 2.05670 R27 2.05669 -0.00000 0.00000 -0.00000 0.00000 2.05669 R28 2.05700 -0.00000 -0.00000 0.00000 -0.00000 2.05700 R29 2.58397 -0.00000 -0.00000 -0.00000 -0.00000 2.58397 R30 2.03355 -0.00000 -0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 -0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69667 -0.00000 -0.00000 0.00000 -0.00000 2.69667 R33 2.64352 -0.00000 0.00000 -0.00000 0.00000 2.64352 R34 2.64236 -0.00000 -0.00000 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1.56208 A2 1.85433 0.00000 -0.00000 -0.00000 -0.00000 1.85433 A3 1.91575 0.00000 -0.00000 0.00000 0.00000 1.91575 A4 2.12737 -0.00000 -0.00000 0.00000 -0.00000 2.12737 A5 2.23743 0.00000 0.00000 -0.00000 0.00000 2.23743 A6 1.78478 -0.00000 0.00000 -0.00000 0.00000 1.78478 A7 1.78531 0.00000 0.00000 -0.00000 0.00000 1.78531 A8 1.95806 0.00000 0.00000 -0.00000 0.00000 1.95806 A9 2.01154 -0.00000 -0.00000 0.00000 -0.00000 2.01154 A10 2.12122 -0.00000 -0.00000 -0.00000 -0.00000 2.12122 A11 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13894 0.00000 0.00000 0.00000 0.00000 2.13894 A14 2.21680 -0.00000 -0.00000 0.00000 -0.00000 2.21680 A15 1.97138 -0.00000 -0.00000 0.00000 -0.00000 1.97138 A16 1.87805 0.00000 -0.00000 -0.00000 -0.00000 1.87805 A17 1.88557 0.00000 0.00000 0.00000 0.00000 1.88557 A18 1.93271 0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.89600 0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89846 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000262 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-3.638221D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902571 8.103138 6.706889 2 9 0 -1.698132 11.030776 3.033322 3 9 0 2.321049 9.169918 -0.074338 4 8 0 1.177341 8.315333 4.492183 5 7 0 1.079677 11.286610 4.980819 6 7 0 2.365400 11.070300 5.325863 7 7 0 2.158767 13.024914 4.211954 8 7 0 -0.480473 7.326290 6.511769 9 7 0 3.576962 4.014978 12.028679 10 6 0 2.968352 12.140012 4.844471 11 6 0 0.977436 12.448234 4.315454 12 6 0 0.046917 10.313775 5.240815 13 6 0 0.063490 9.133603 4.239441 14 6 0 -1.258094 8.319204 4.395838 15 6 0 -1.262416 7.089522 3.487059 16 6 0 -1.427850 7.895332 5.824281 17 6 0 -2.170519 7.374853 8.072257 18 6 0 -0.877187 7.027851 7.795469 19 6 0 2.820684 4.525145 11.313136 20 6 0 0.069112 6.385341 8.712503 21 6 0 -0.209300 6.270907 10.078627 22 6 0 0.686419 5.659994 10.934118 23 6 0 1.889789 5.153217 10.432602 24 6 0 2.181292 5.264731 9.070409 25 6 0 1.275650 5.875386 8.223224 26 6 0 0.192688 9.629687 2.811837 27 6 0 1.221291 9.171729 1.994934 28 6 0 1.317608 9.628087 0.693556 29 6 0 0.423886 10.533477 0.153341 30 6 0 -0.604496 11.000363 0.960164 31 6 0 -0.698082 10.542389 2.259017 32 1 0 4.029020 12.289378 4.960847 33 1 0 0.037751 12.824086 3.946429 34 1 0 0.992099 7.854238 5.328241 35 1 0 -2.085126 8.974996 4.125267 36 1 0 -2.727355 7.232205 8.981978 37 1 0 -1.127446 6.672825 10.482551 38 1 0 0.464597 5.578200 11.988077 39 1 0 3.110553 4.872089 8.684008 40 1 0 1.494802 5.956496 7.169166 41 1 0 1.937706 8.464921 2.381623 42 1 0 0.534350 10.864940 -0.868187 43 1 0 -1.329093 11.713544 0.596351 44 1 0 -0.907553 10.831499 5.209366 45 1 0 0.199100 9.920983 6.243255 46 1 0 -0.411945 6.452176 3.721622 47 1 0 -2.177906 6.517992 3.627581 48 1 0 -1.197601 7.387350 2.442086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849416 0.000000 3 F 8.626081 5.410560 0.000000 4 O 4.647110 4.215477 4.784506 0.000000 5 N 5.382575 3.402120 5.619253 3.012771 0.000000 6 N 6.201839 4.665790 5.724997 3.113896 1.348676 7 N 7.487705 4.499048 5.767116 4.818908 2.185701 8 N 2.551103 5.225467 7.390825 2.793794 4.523496 9 N 9.328389 12.568392 13.214906 9.002777 10.430023 10 C 7.364285 5.127060 5.782312 4.237924 2.077012 11 C 6.297085 3.288118 5.641181 4.141505 1.342585 12 C 3.966834 2.903844 5.893296 2.414970 1.442428 13 C 3.993455 2.856099 4.868940 1.405029 2.493534 14 C 2.844635 3.066383 5.789340 2.437343 3.822679 15 C 3.752977 3.991141 5.463773 2.909519 5.033117 16 C 1.731180 4.206366 7.104402 2.955995 4.301150 17 C 1.711879 6.243380 9.474358 4.990952 5.951690 18 C 2.538391 6.274982 8.760766 4.097608 5.467047 19 C 8.171609 11.458545 12.308458 7.974429 9.425856 20 C 3.975452 7.546941 9.488608 4.771179 6.242528 21 C 4.688219 8.631877 10.857699 6.108258 7.266801 22 C 6.059643 9.846521 11.669520 6.985010 8.200929 23 C 6.749051 10.107830 11.256805 6.767211 8.246013 24 C 6.283984 9.205630 9.944668 5.592339 7.362155 25 C 4.971890 7.896614 8.988679 4.459112 6.311335 26 C 5.204077 2.363748 3.615427 2.349602 2.869952 27 C 6.352216 3.613493 2.343365 2.640378 3.661732 28 C 7.503037 4.066538 1.344051 4.021512 4.603035 29 C 7.740856 3.611725 2.347415 4.930862 4.929687 30 C 6.833733 2.344130 3.602713 4.781159 4.368528 31 C 5.531120 1.355791 4.055043 3.669335 3.335041 32 H 8.283732 6.172496 6.164518 4.913731 3.115215 33 H 6.209105 2.657634 5.893468 4.682453 2.125890 34 H 4.138971 4.753356 5.717078 0.972583 3.451022 35 H 2.844842 2.359733 6.090079 3.348653 4.011423 36 H 2.442387 7.132668 10.547890 6.047981 6.851348 37 H 4.410498 8.649187 11.383124 6.625284 7.511822 38 H 6.753079 10.704934 12.721978 8.011762 9.059025 39 H 7.106782 9.642776 9.787915 5.758875 7.680114 40 H 4.915146 7.283429 7.967253 3.582057 5.776790 41 H 6.501316 4.497515 2.583741 2.248332 3.931153 42 H 8.764802 4.498138 2.587584 5.970552 5.889487 43 H 7.269769 2.557575 4.499266 5.745220 5.020758 44 H 3.696840 2.323767 6.411103 3.345478 2.051449 45 H 3.624897 3.890347 6.706620 2.569304 2.057693 46 H 4.223827 4.805373 5.409685 2.567284 5.213662 47 H 3.538357 4.576958 6.401368 3.903287 5.931511 48 H 4.648422 3.724868 4.678764 3.271758 5.180288 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850049 6.687978 0.000000 9 N 9.806793 12.012136 7.606829 0.000000 10 C 1.318929 1.355934 6.151926 10.862754 0.000000 11 C 2.201379 1.318640 5.760522 11.720545 2.082932 12 C 2.440271 3.587302 3.289154 9.910154 3.467998 13 C 3.198420 4.419642 2.953939 9.960774 4.224071 14 C 4.643618 5.818287 2.463278 10.008216 5.715129 15 C 5.691120 6.889038 3.133108 10.287452 6.726768 16 C 4.971679 6.463438 1.301527 8.865654 6.189017 17 C 6.463248 8.097398 2.300812 7.744389 7.715785 18 C 5.740620 7.617306 1.376347 6.843749 7.044909 19 C 8.882218 11.095540 6.465073 1.159408 9.992580 20 C 6.220218 8.288880 2.455740 5.377792 7.515551 21 C 7.228556 9.254308 3.729590 4.819511 8.481760 22 C 7.971381 10.079551 4.867787 3.501339 9.180504 23 C 7.830509 10.036554 5.070830 2.586426 9.011427 24 C 6.910872 9.155629 4.228671 3.501590 8.108484 25 C 6.047263 8.245358 2.849240 4.820647 7.316198 26 C 3.621652 4.165736 4.410021 11.310545 4.258831 27 C 4.001080 4.543244 5.167538 11.524639 4.470211 28 C 4.963478 4.962369 6.510220 12.848995 5.124921 29 C 5.550913 5.068471 7.178685 13.908859 5.573325 30 C 5.280577 4.723194 6.658417 13.740167 5.399248 31 C 4.366824 4.258929 5.336343 12.503175 4.762322 32 H 2.094521 2.144691 6.882814 10.891478 1.077437 33 H 3.224369 2.146985 6.088949 12.467925 3.140519 34 H 3.497001 5.416927 1.961616 8.143543 4.744204 35 H 5.063488 5.866854 3.314896 10.914437 6.006016 36 H 7.350803 8.954485 3.340548 7.705669 8.581761 37 H 7.624251 9.511500 4.075868 5.620152 8.857407 38 H 8.840889 10.899168 5.825712 3.483120 10.017848 39 H 7.088739 9.347391 4.861809 3.484106 8.221008 40 H 5.505152 7.690805 2.492030 5.632029 6.768414 41 H 3.954677 4.918588 4.919571 10.749644 4.542482 42 H 6.462288 5.754306 8.247161 14.916722 6.339135 43 H 6.035837 5.192055 7.413524 14.629949 6.057758 44 H 3.283720 3.899771 3.763661 10.633854 4.107066 45 H 2.618281 4.195339 2.695617 8.930955 3.814374 46 H 5.622660 7.074593 2.924670 9.531973 6.711086 47 H 6.652014 7.841445 3.442842 10.486277 7.718283 48 H 5.880073 6.795569 4.132835 11.228183 6.761243 11 12 13 14 15 11 C 0.000000 12 C 2.505608 0.000000 13 C 3.439165 1.547847 0.000000 14 C 4.696057 2.528904 1.560222 0.000000 15 C 5.866769 3.896899 2.549976 1.529058 0.000000 16 C 5.365714 2.892100 2.503823 1.499645 2.477763 17 C 7.054246 4.644497 4.772262 3.903892 4.682960 18 C 6.703035 4.263511 4.238443 3.656525 4.326038 19 C 10.730352 8.836012 8.881282 8.881460 9.192128 20 C 7.544387 5.242682 5.249882 4.912729 5.438208 21 C 8.531230 6.309902 6.508882 6.131034 6.725173 22 C 9.485337 7.381081 7.567873 7.321314 7.829445 23 C 9.563951 7.548655 7.585123 7.508340 7.869323 24 C 8.698367 6.686868 6.541522 6.558262 6.809022 25 C 7.652577 5.486698 5.287328 5.200096 5.508826 26 C 3.289514 2.527678 1.516853 2.516186 3.004279 27 C 4.022408 3.635817 2.525820 3.555065 3.568028 28 C 4.602944 4.770994 3.793498 4.696202 4.572143 29 C 4.614748 5.106149 4.334252 5.072557 5.081153 30 C 3.982061 4.384029 3.832056 4.406774 4.702418 31 C 3.266274 3.081948 2.546910 3.134034 3.707945 32 H 3.123128 4.454046 5.119059 6.635894 7.563719 33 H 1.077244 2.824390 3.702186 4.709050 5.898024 34 H 4.704334 2.636349 1.919525 2.479705 3.009581 35 H 4.634528 2.753613 2.157486 1.089612 2.153875 36 H 7.918894 5.584708 5.822009 4.936899 5.688633 37 H 8.707409 6.489334 6.815437 6.306799 7.009192 38 H 10.311621 8.253828 8.534819 8.253658 8.805338 39 H 9.001801 7.131157 6.870173 7.025389 7.144798 40 H 7.110134 4.980039 4.552576 4.566418 4.737500 41 H 4.530851 3.894653 2.722372 3.780402 3.654380 42 H 5.438132 6.153151 5.413603 6.115847 6.037410 43 H 4.437519 5.042202 4.676269 5.095360 5.453643 44 H 2.639336 1.086296 2.183238 2.663895 4.134569 45 H 3.272496 1.087351 2.157227 2.846412 4.213053 46 H 6.183505 4.174979 2.772044 2.157853 1.088361 47 H 6.752565 4.686185 3.498522 2.163478 1.088354 48 H 5.818320 4.236233 2.805394 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715940 6.598199 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714136 3.015062 2.496367 3.708436 1.398893 22 C 5.964671 4.392390 3.763910 2.446757 2.417182 23 C 6.305755 5.195478 4.257333 1.427018 2.791368 24 C 5.521170 4.938338 3.753446 2.446556 2.417678 25 C 4.140534 3.761286 2.479084 3.709156 1.398279 26 C 3.835225 6.192014 5.722829 10.258401 6.734903 27 C 4.828151 7.187976 6.530392 10.534595 7.363234 28 C 6.071600 8.466955 7.874993 11.877489 8.739431 29 C 6.522906 8.911626 8.507897 12.899059 9.517991 30 C 5.829131 8.135024 7.910537 12.682442 9.047151 31 C 4.500065 6.781970 6.560210 11.426549 7.714734 32 H 7.059079 8.501042 7.732374 10.104206 8.038250 33 H 5.474207 7.182831 7.017732 11.440521 8.010861 34 H 2.470607 4.214450 3.203803 7.088410 3.802998 35 H 2.117625 4.259868 4.326762 9.774130 5.691203 36 H 3.478433 1.076107 2.207416 6.598727 2.934284 37 H 4.825375 2.718522 2.721964 4.570572 2.155799 38 H 6.851484 5.050291 4.634635 2.667511 3.396655 39 H 6.157527 5.876035 4.619403 2.667716 3.397221 40 H 3.756287 4.032603 2.677011 4.580308 2.144386 41 H 4.848020 7.102752 6.268854 9.801705 6.920719 42 H 7.580101 9.971387 9.579907 13.921385 10.586448 43 H 6.474547 8.684550 8.601583 13.555192 9.809009 44 H 3.044653 4.662578 4.599629 9.535506 5.744055 45 H 2.631685 3.929773 3.455136 7.854391 4.314493 46 H 2.745166 4.782462 4.140541 8.473159 5.014457 47 H 2.699100 4.526523 4.395806 9.382169 5.560856 48 H 3.427872 5.713629 5.374999 10.150585 6.475085 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015562 9.053932 8.999722 7.885246 6.674631 27 C 8.706747 9.619116 9.369609 8.139323 7.047016 28 C 10.083732 11.000604 10.733167 9.484540 8.413110 29 C 10.820431 11.834057 11.694412 10.505344 9.356619 30 C 10.279606 11.387088 11.407789 10.316693 9.085834 31 C 8.923608 10.050473 10.126586 9.085127 7.826130 32 H 8.965324 9.528992 9.243441 8.345554 7.704768 33 H 8.978254 10.028599 10.214829 9.380501 8.252746 34 H 5.149414 6.027770 5.844302 4.703568 3.518122 35 H 6.802449 8.064190 8.377853 7.511513 6.139678 36 H 2.909868 4.235157 5.267307 5.289007 4.294265 37 H 1.080595 2.125993 3.378671 3.863240 3.393426 38 H 2.140089 1.080150 2.152043 3.399720 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286568 9.087272 8.705627 7.418923 6.424042 42 H 11.894994 12.899961 12.734553 11.526077 10.397064 43 H 10.990441 12.148136 12.253609 11.212478 9.951783 44 H 6.707926 7.877690 8.206717 7.445638 6.197804 45 H 5.310360 6.355919 6.568154 5.796772 4.630993 46 H 6.362817 7.338533 7.212664 6.061718 4.842013 47 H 6.749255 7.894682 8.044691 7.085030 5.784455 48 H 7.780742 8.868366 8.852778 7.736737 6.467192 26 27 28 29 30 26 C 0.000000 27 C 1.391072 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390003 2.373276 2.711019 2.385951 1.380404 32 H 5.139031 5.138066 5.713493 6.260374 6.255916 33 H 3.393449 4.306834 4.736416 4.447866 3.557559 34 H 3.181755 3.591552 4.973208 5.854979 5.614919 35 H 2.709642 3.938200 4.876656 4.949768 4.038843 36 H 7.234999 8.256654 9.528899 9.938488 9.113454 37 H 8.326202 9.154274 10.513624 11.135701 10.472675 38 H 10.034533 10.646546 12.028941 12.830331 12.335221 39 H 8.101300 8.173122 9.470031 10.584978 10.536370 40 H 5.845866 6.097967 7.446173 8.444963 8.270390 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898797 4.197545 5.176106 5.236881 4.263340 45 H 3.443766 4.433339 5.668863 6.124764 5.451778 46 H 3.360040 3.611770 4.716667 5.485277 5.324353 47 H 3.995973 4.611117 5.522664 5.913018 5.448154 48 H 2.664150 3.038912 3.795330 4.214936 3.949902 31 32 33 34 35 31 C 0.000000 32 H 5.718160 0.000000 33 H 2.931715 4.152732 0.000000 34 H 4.416221 5.387795 5.245911 0.000000 35 H 2.804194 7.004720 4.399328 3.488920 0.000000 36 H 7.763599 9.348427 8.016963 5.250815 5.199752 37 H 9.098593 9.414034 9.050779 5.696940 6.828777 38 H 10.984062 10.350217 10.832967 7.057763 8.936615 39 H 9.377554 8.349952 9.753001 4.964094 8.038100 40 H 7.067441 7.169681 7.724819 2.691308 5.585029 41 H 3.358316 5.064826 5.006074 3.154310 4.414030 42 H 3.376734 6.944017 5.221627 6.904316 5.947111 43 H 2.129375 6.934680 3.784784 6.532455 4.530396 44 H 2.971872 5.153340 2.541458 3.533679 2.451235 45 H 4.131009 4.682110 3.705328 2.395315 3.255527 46 H 4.353267 7.438466 6.391714 2.553105 3.054028 47 H 4.500958 8.579768 6.691609 3.837542 2.508619 48 H 3.199579 7.595499 5.774707 3.652761 2.478189 36 37 38 39 40 36 H 0.000000 37 H 2.263699 0.000000 38 H 4.686248 2.449370 0.000000 39 H 6.303975 4.943485 4.291451 0.000000 40 H 4.768682 4.285771 4.942301 2.466037 0.000000 41 H 8.176006 8.844875 10.138401 7.348746 5.423000 42 H 10.993691 12.213708 13.901008 11.567001 9.466485 43 H 9.610218 11.098940 13.062588 11.485912 9.182586 44 H 5.522608 6.719331 8.685095 7.983288 5.777350 45 H 4.826413 5.502898 7.206471 6.318636 4.272389 46 H 5.800079 6.802264 8.358615 6.287284 3.970761 47 H 5.429692 6.936718 8.818385 7.499616 5.132921 48 H 6.718215 8.072457 9.857073 7.990515 5.625092 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657501 6.246347 4.715464 0.000000 45 H 4.478289 7.181648 6.118511 1.767101 0.000000 46 H 3.371588 6.436949 6.187930 4.651610 4.331816 47 H 4.720298 6.816467 6.074752 4.766779 4.906348 48 H 3.315866 5.104037 4.705314 4.427655 4.776919 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389120 0.0704132 0.0657429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6405940733 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6007422340 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.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= -0.000005 -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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2942. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 1363 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2353. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 1363 31. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 A.U. after 3 cycles NFock= 3 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 0.000000123 0.000005756 0.000002184 2 9 0.000002836 0.000004296 0.000002035 3 9 -0.000002731 -0.000002395 -0.000001248 4 8 -0.000001027 -0.000001325 -0.000000669 5 7 0.000004646 -0.000001156 0.000000002 6 7 0.000004845 -0.000003731 -0.000000737 7 7 0.000007202 -0.000003152 -0.000000292 8 7 -0.000001519 0.000001238 0.000000361 9 7 -0.000003595 -0.000007458 -0.000003274 10 6 0.000006171 -0.000004733 -0.000001003 11 6 0.000006419 -0.000000717 0.000000317 12 6 0.000002990 0.000000431 0.000000621 13 6 0.000000234 0.000000820 0.000000380 14 6 -0.000001135 0.000003135 0.000001094 15 6 -0.000003974 0.000003406 0.000000822 16 6 -0.000000861 0.000003143 0.000001083 17 6 -0.000000230 0.000003937 0.000001464 18 6 -0.000001063 0.000001715 0.000000555 19 6 -0.000003328 -0.000005791 -0.000002774 20 6 -0.000001658 -0.000000241 -0.000000339 21 6 -0.000000802 -0.000000010 -0.000000078 22 6 -0.000001294 -0.000001933 -0.000000930 23 6 -0.000002682 -0.000003968 -0.000001860 24 6 -0.000003449 -0.000004198 -0.000001946 25 6 -0.000002886 -0.000002449 -0.000001231 26 6 0.000000197 0.000000801 0.000000401 27 6 -0.000001176 -0.000000864 -0.000000566 28 6 -0.000001430 -0.000000662 -0.000000416 29 6 -0.000000003 0.000000980 0.000000409 30 6 0.000001425 0.000002729 0.000001136 31 6 0.000001397 0.000002679 0.000001155 32 1 0.000006563 -0.000006659 -0.000001757 33 1 0.000006879 0.000000847 0.000001206 34 1 -0.000001357 -0.000001193 -0.000000626 35 1 -0.000000164 0.000004707 0.000001785 36 1 0.000000108 0.000004802 0.000001874 37 1 0.000000138 0.000001565 0.000000623 38 1 -0.000000796 -0.000001701 -0.000000782 39 1 -0.000004443 -0.000005811 -0.000002783 40 1 -0.000003497 -0.000002509 -0.000001404 41 1 -0.000002293 -0.000002236 -0.000001137 42 1 -0.000000186 0.000001055 0.000000416 43 1 0.000002402 0.000004147 0.000001905 44 1 0.000004047 0.000002360 0.000001396 45 1 0.000003143 0.000000070 0.000000422 46 1 -0.000005021 0.000001753 0.000000076 47 1 -0.000004968 0.000005032 0.000001308 48 1 -0.000004195 0.000003491 0.000000821 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007458 RMS 0.000002782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000233 RMS 0.000000037 Search for a local minimum. Step number 186 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 186 DE= -2.18D-11 DEPred=-3.64D-11 R= 6.00D-01 Trust test= 6.00D-01 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 -1 ITU= 0 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-2.31294787D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18302831D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003457 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 -0.00000 0.00000 -0.00000 -0.00000 3.27146 R2 3.23498 0.00000 0.00000 0.00000 0.00000 3.23498 R3 2.56207 0.00000 0.00000 0.00000 0.00000 2.56207 R4 2.53989 -0.00000 0.00000 0.00000 0.00000 2.53989 R5 2.65512 0.00000 0.00000 -0.00000 -0.00000 2.65512 R6 1.83791 0.00000 0.00000 0.00000 0.00000 1.83792 R7 2.54863 0.00000 0.00000 0.00000 0.00000 2.54863 R8 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R9 2.72579 0.00000 0.00000 0.00000 0.00000 2.72579 R10 2.49241 -0.00000 0.00000 -0.00000 -0.00000 2.49241 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49187 -0.00000 0.00000 -0.00000 -0.00000 2.49187 R13 2.45953 0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19096 0.00000 0.00000 0.00000 0.00000 2.19096 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92501 -0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05480 0.00000 0.00000 0.00000 0.00000 2.05480 R21 2.94839 -0.00000 0.00000 0.00000 0.00000 2.94839 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05907 0.00000 0.00000 0.00000 0.00000 2.05907 R26 2.05670 0.00000 0.00000 0.00000 0.00000 2.05670 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58397 -0.00000 0.00000 -0.00000 -0.00000 2.58397 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69667 -0.00000 0.00000 -0.00000 -0.00000 2.69667 R33 2.64352 0.00000 0.00000 -0.00000 -0.00000 2.64352 R34 2.64236 0.00000 0.00000 0.00000 0.00000 2.64236 R35 2.60987 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1.85433 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12737 0.00000 0.00000 -0.00000 -0.00000 2.12737 A5 2.23743 -0.00000 0.00000 -0.00000 -0.00000 2.23743 A6 1.78478 -0.00000 0.00000 -0.00000 -0.00000 1.78478 A7 1.78531 0.00000 0.00000 0.00000 0.00000 1.78531 A8 1.95806 0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01154 0.00000 0.00000 0.00000 0.00000 2.01154 A10 2.12122 -0.00000 0.00000 0.00000 0.00000 2.12122 A11 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13894 0.00000 0.00000 -0.00000 -0.00000 2.13894 A14 2.21680 0.00000 0.00000 0.00000 0.00000 2.21680 A15 1.97138 -0.00000 0.00000 -0.00000 -0.00000 1.97138 A16 1.87805 -0.00000 0.00000 0.00000 0.00000 1.87805 A17 1.88557 -0.00000 0.00000 -0.00000 -0.00000 1.88557 A18 1.93271 -0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89845 0.00000 0.00000 0.00000 0.00000 1.89846 A21 1.91363 0.00000 0.00000 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-0.00000 -0.00000 -0.00917 D103 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D104 3.13875 -0.00000 0.00000 0.00000 0.00000 3.13875 D105 0.02865 0.00000 0.00000 0.00000 0.00000 0.02865 D106 -3.13394 0.00000 0.00000 0.00000 0.00000 -3.13394 D107 -3.11940 -0.00000 0.00000 -0.00000 -0.00000 -3.11940 D108 0.00120 0.00000 0.00000 -0.00000 -0.00000 0.00120 D109 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D110 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D111 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D112 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D113 -3.13827 -0.00000 0.00000 -0.00000 -0.00000 -3.13827 D114 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D115 0.00435 0.00000 0.00000 -0.00000 -0.00000 0.00435 D116 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D117 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D118 3.13423 0.00000 0.00000 0.00000 0.00000 3.13423 D119 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12265 0.00000 0.00000 0.00000 0.00000 3.12265 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 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 0.000035 0.000004 NO Predicted change in Energy=-1.426416D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902555 8.103175 6.706902 2 9 0 -1.698144 11.030762 3.033305 3 9 0 2.321068 9.169923 -0.074326 4 8 0 1.177347 8.315354 4.492195 5 7 0 1.079657 11.286628 4.980820 6 7 0 2.365375 11.070335 5.325890 7 7 0 2.158744 13.024931 4.211950 8 7 0 -0.480471 7.326284 6.511768 9 7 0 3.576948 4.014925 12.028658 10 6 0 2.968326 12.140045 4.844493 11 6 0 0.977417 12.448243 4.315438 12 6 0 0.046901 10.313788 5.240812 13 6 0 0.063490 9.133612 4.239443 14 6 0 -1.258088 8.319200 4.395838 15 6 0 -1.262390 7.089512 3.487068 16 6 0 -1.427845 7.895337 5.824284 17 6 0 -2.170504 7.374886 8.072269 18 6 0 -0.877180 7.027862 7.795473 19 6 0 2.820674 4.525103 11.313120 20 6 0 0.069115 6.385339 8.712503 21 6 0 -0.209273 6.270944 10.078634 22 6 0 0.686442 5.660018 10.934121 23 6 0 1.889784 5.153190 10.432591 24 6 0 2.181264 5.264665 9.070390 25 6 0 1.275627 5.875333 8.223210 26 6 0 0.192690 9.629689 2.811838 27 6 0 1.221301 9.171736 1.994941 28 6 0 1.317619 9.628087 0.693561 29 6 0 0.423891 10.533465 0.153337 30 6 0 -0.604498 11.000347 0.960153 31 6 0 -0.698086 10.542380 2.259008 32 1 0 4.028991 12.289422 4.960886 33 1 0 0.037734 12.824081 3.946392 34 1 0 0.992102 7.854252 5.328249 35 1 0 -2.085125 8.974982 4.125259 36 1 0 -2.727335 7.232251 8.981995 37 1 0 -1.127398 6.672904 10.482568 38 1 0 0.464638 5.578255 11.988086 39 1 0 3.110504 4.871983 8.683979 40 1 0 1.494760 5.956415 7.169146 41 1 0 1.937721 8.464937 2.381638 42 1 0 0.534357 10.864924 -0.868193 43 1 0 -1.329101 11.713519 0.596332 44 1 0 -0.907572 10.831505 5.209353 45 1 0 0.199079 9.921000 6.243255 46 1 0 -0.411918 6.452174 3.721644 47 1 0 -2.177877 6.517976 3.627585 48 1 0 -1.197566 7.387333 2.442093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849401 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647101 4.215478 4.784506 0.000000 5 N 5.382541 3.402126 5.619257 3.012767 0.000000 6 N 6.201800 4.665801 5.725021 3.113900 1.348677 7 N 7.487671 4.499055 5.767113 4.818899 2.185700 8 N 2.551103 5.225475 7.390822 2.793796 4.523508 9 N 9.328388 12.568410 13.214895 9.002779 10.430059 10 C 7.364247 5.127071 5.782331 4.237921 2.077012 11 C 6.297055 3.288122 5.641171 4.141495 1.342585 12 C 3.966802 2.903845 5.893297 2.414969 1.442428 13 C 3.993442 2.856099 4.868940 1.405029 2.493534 14 C 2.844636 3.066385 5.789339 2.437344 3.822680 15 C 3.752997 3.991145 5.463772 2.909517 5.033117 16 C 1.731180 4.206366 7.104401 2.955994 4.301145 17 C 1.711879 6.243374 9.474354 4.990943 5.951666 18 C 2.538391 6.274985 8.760762 4.097604 5.467044 19 C 8.171608 11.458562 12.308447 7.974430 9.425889 20 C 3.975452 7.546950 9.488601 4.771177 6.242538 21 C 4.688221 8.631875 10.857684 6.108243 7.266783 22 C 6.059644 9.846524 11.669504 6.984998 8.200923 23 C 6.749051 10.107844 11.256796 6.767211 8.246040 24 C 6.283982 9.205655 9.944668 5.592354 7.362212 25 C 4.971888 7.896637 8.988680 4.459129 6.311387 26 C 5.204067 2.363749 3.615427 2.349602 2.869955 27 C 6.352211 3.613494 2.343365 2.640378 3.661735 28 C 7.503032 4.066538 1.344051 4.021513 4.603040 29 C 7.740851 3.611725 2.347415 4.930862 4.929693 30 C 6.833725 2.344130 3.602712 4.781159 4.368536 31 C 5.531109 1.355791 4.055043 3.669335 3.335047 32 H 8.283693 6.172509 6.164547 4.913732 3.115215 33 H 6.209080 2.657629 5.893442 4.682439 2.125889 34 H 4.138961 4.753357 5.717076 0.972583 3.451026 35 H 2.844842 2.359735 6.090077 3.348653 4.011426 36 H 2.442388 7.132660 10.547886 6.047972 6.851318 37 H 4.410500 8.649173 11.383102 6.625259 7.511775 38 H 6.753081 10.704932 12.721957 8.011744 9.059004 39 H 7.106779 9.642809 9.787921 5.758902 7.680195 40 H 4.915142 7.283462 7.967264 3.582096 5.776872 41 H 6.501312 4.497515 2.583741 2.248332 3.931154 42 H 8.764798 4.498138 2.587583 5.970553 5.889494 43 H 7.269760 2.557575 4.499266 5.745221 5.020766 44 H 3.696809 2.323767 6.411103 3.345478 2.051449 45 H 3.624857 3.890348 6.706623 2.569303 2.057693 46 H 4.223842 4.805378 5.409691 2.567285 5.213662 47 H 3.538391 4.576959 6.401364 3.903287 5.931511 48 H 4.648442 3.724874 4.678757 3.271751 5.180288 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850058 6.687989 0.000000 9 N 9.806824 12.012178 7.606827 0.000000 10 C 1.318929 1.355934 6.151935 10.862790 0.000000 11 C 2.201380 1.318640 5.760535 11.720587 2.082932 12 C 2.440272 3.587302 3.289169 9.910185 3.467998 13 C 3.198427 4.419638 2.953944 9.960783 4.224073 14 C 4.643622 5.818286 2.463276 10.008211 5.715131 15 C 5.691125 6.889035 3.133093 10.287421 6.726771 16 C 4.971672 6.463434 1.301527 8.865653 6.189011 17 C 6.463214 8.097373 2.300812 7.744388 7.715753 18 C 5.740609 7.617303 1.376347 6.843748 7.044900 19 C 8.882244 11.095577 6.465071 1.159408 9.992610 20 C 6.220220 8.288890 2.455739 5.377791 7.515554 21 C 7.228523 9.254287 3.729588 4.819511 8.481728 22 C 7.971361 10.079543 4.867785 3.501338 9.180485 23 C 7.830529 10.036584 5.070828 2.586426 9.011450 24 C 6.910931 9.155691 4.228671 3.501590 8.108546 25 C 6.047318 8.245414 2.849240 4.820646 7.316254 26 C 3.621668 4.165735 4.410024 11.310550 4.258841 27 C 4.001100 4.543240 5.167537 11.524636 4.470224 28 C 4.963501 4.962368 6.510219 12.848990 5.124939 29 C 5.550936 5.068476 7.178686 13.908859 5.573347 30 C 5.280598 4.723201 6.658420 13.740175 5.399267 31 C 4.366841 4.258934 5.336347 12.503185 4.762336 32 H 2.094521 2.144691 6.882821 10.891512 1.077437 33 H 3.224369 2.146985 6.088962 12.467970 3.140519 34 H 3.497009 5.416926 1.961616 8.143546 4.744207 35 H 5.063494 5.866858 3.314898 10.914438 6.006021 36 H 7.350761 8.954454 3.340548 7.705668 8.581720 37 H 7.624184 9.511447 4.075864 5.620153 8.857340 38 H 8.840848 10.899141 5.825710 3.483120 10.017807 39 H 7.088832 9.347483 4.861810 3.484106 8.221106 40 H 5.505246 7.690891 2.492032 5.632029 6.768507 41 H 3.954695 4.918581 4.919569 10.749636 4.542491 42 H 6.462313 5.754312 8.247161 14.916722 6.339158 43 H 6.035856 5.192066 7.413528 14.629960 6.057778 44 H 3.283719 3.899773 3.763678 10.633889 4.107066 45 H 2.618276 4.195339 2.695634 8.930992 3.814371 46 H 5.622666 7.074590 2.924647 9.531931 6.711089 47 H 6.652019 7.841443 3.442828 10.486244 7.718286 48 H 5.880080 6.795566 4.132821 11.228150 6.761246 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439159 1.547846 0.000000 14 C 4.696056 2.528904 1.560223 0.000000 15 C 5.866765 3.896898 2.549975 1.529057 0.000000 16 C 5.365711 2.892096 2.503822 1.499645 2.477763 17 C 7.054228 4.644478 4.772253 3.903893 4.682968 18 C 6.703037 4.263512 4.238442 3.656523 4.326031 19 C 10.730390 8.836041 8.881290 8.881456 9.192100 20 C 7.544401 5.242694 5.249885 4.912726 5.438193 21 C 8.531218 6.309892 6.508872 6.131031 6.725166 22 C 9.485337 7.381081 7.567868 7.321310 7.829432 23 C 9.563983 7.548680 7.585129 7.508336 7.869297 24 C 8.698425 6.686914 6.541541 6.558259 6.808988 25 C 7.652630 5.486743 5.287348 5.200093 5.508793 26 C 3.289507 2.527679 1.516853 2.516187 3.004279 27 C 4.022398 3.635818 2.525820 3.555065 3.568027 28 C 4.602935 4.770996 3.793498 4.696201 4.572142 29 C 4.614743 5.106151 4.334252 5.072557 5.081153 30 C 3.982060 4.384030 3.832056 4.406774 4.702420 31 C 3.266272 3.081950 2.546910 3.134035 3.707947 32 H 3.123128 4.454047 5.119064 6.635898 7.563724 33 H 1.077244 2.824390 3.702176 4.709045 5.898015 34 H 4.704333 2.636355 1.919526 2.479701 3.009570 35 H 4.634531 2.753614 2.157487 1.089612 2.153875 36 H 7.918871 5.584685 5.821999 4.936900 5.688644 37 H 8.707369 6.489300 6.815416 6.306794 7.009195 38 H 10.311605 8.253817 8.534808 8.253653 8.805330 39 H 9.001884 7.131221 6.870202 7.025386 7.144755 40 H 7.110213 4.980108 4.552611 4.566416 4.737455 41 H 4.530838 3.894654 2.722372 3.780402 3.654378 42 H 5.438128 6.153153 5.413603 6.115847 6.037410 43 H 4.437521 5.042204 4.676269 5.095360 5.453645 44 H 2.639339 1.086296 2.183238 2.663896 4.134571 45 H 3.272498 1.087351 2.157226 2.846410 4.213050 46 H 6.183501 4.174979 2.772046 2.157853 1.088361 47 H 6.752562 4.686184 3.498521 2.163477 1.088354 48 H 5.818314 4.236232 2.805391 2.165446 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715938 6.598199 5.684343 0.000000 20 C 3.586473 2.530809 1.466033 4.218384 0.000000 21 C 4.714135 3.015064 2.496367 3.708436 1.398893 22 C 5.964670 4.392391 3.763910 2.446757 2.417182 23 C 6.305753 5.195478 4.257332 1.427018 2.791367 24 C 5.521169 4.938336 3.753446 2.446555 2.417678 25 C 4.140534 3.761284 2.479084 3.709155 1.398279 26 C 3.835224 6.192008 5.722827 10.258406 6.734904 27 C 4.828150 7.187971 6.530389 10.534592 7.363231 28 C 6.071598 8.466950 7.874990 11.877484 8.739428 29 C 6.522905 8.911621 8.507895 12.899059 9.517990 30 C 5.829130 8.135019 7.910537 12.682449 9.047153 31 C 4.500064 6.781964 6.560210 11.426558 7.714738 32 H 7.059072 8.501006 7.732361 10.104235 8.038249 33 H 5.474205 7.182820 7.017738 11.440562 8.010880 34 H 2.470603 4.214441 3.203799 7.088412 3.802996 35 H 2.117626 4.259870 4.326764 9.774131 5.691205 36 H 3.478434 1.076107 2.207416 6.598727 2.934283 37 H 4.825373 2.718527 2.721963 4.570573 2.155798 38 H 6.851483 5.050294 4.634634 2.667511 3.396655 39 H 6.157527 5.876032 4.619402 2.667716 3.397220 40 H 3.756286 4.032598 2.677010 4.580308 2.144386 41 H 4.848019 7.102747 6.268849 9.801697 6.920713 42 H 7.580100 9.971384 9.579905 13.921384 10.586447 43 H 6.474546 8.684546 8.601584 13.555202 9.809013 44 H 3.044652 4.662563 4.599635 9.535538 5.744072 45 H 2.631678 3.929747 3.455136 7.854425 4.314508 46 H 2.745163 4.782464 4.140527 8.473119 5.014432 47 H 2.699103 4.526541 4.395804 9.382138 5.560842 48 H 3.427872 5.713637 5.374993 10.150553 6.475069 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782773 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015552 9.053925 8.999725 7.885261 6.674646 27 C 8.706734 9.619104 9.369606 8.139331 7.047024 28 C 10.083720 11.000591 10.733162 9.484545 8.413117 29 C 10.820421 11.834049 11.694412 10.505353 9.356629 30 C 10.279599 11.387084 11.407795 10.316708 9.085848 31 C 8.923601 10.050471 10.126594 9.085145 7.826147 32 H 8.965284 9.528965 9.243461 8.345618 7.704824 33 H 8.978252 10.028608 10.214864 9.380557 8.252796 34 H 5.149400 6.027760 5.844303 4.703582 3.518140 35 H 6.802450 8.064191 8.377854 7.511515 6.139681 36 H 2.909873 4.235160 5.267306 5.289003 4.294261 37 H 1.080596 2.125994 3.378671 3.863241 3.393426 38 H 2.140089 1.080150 2.152042 3.399720 3.862674 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136478 1.079651 41 H 8.286552 9.087257 8.705620 7.418926 6.424048 42 H 11.894984 12.899952 12.734551 11.526085 10.397072 43 H 10.990436 12.148134 12.253617 11.212495 9.951798 44 H 6.707923 7.877698 8.206746 7.445685 6.197849 45 H 5.310348 6.355919 6.568184 5.796828 4.631048 46 H 6.362801 7.338510 7.212628 6.061671 4.841967 47 H 6.749257 7.894674 8.044664 7.084987 5.784415 48 H 7.780733 8.868350 8.852750 7.736701 6.467159 26 27 28 29 30 26 C 0.000000 27 C 1.391072 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390003 2.373277 2.711019 2.385951 1.380404 32 H 5.139046 5.138085 5.713519 6.260403 6.255941 33 H 3.393430 4.306810 4.736391 4.447842 3.557540 34 H 3.181755 3.591551 4.973207 5.854977 5.614919 35 H 2.709642 3.938199 4.876655 4.949767 4.038843 36 H 7.234992 8.256649 9.528894 9.938483 9.113448 37 H 8.326182 9.154253 10.513604 11.135683 10.472658 38 H 10.034521 10.646529 12.028923 12.830317 12.335211 39 H 8.101324 8.173138 9.470044 10.584995 10.536393 40 H 5.845893 6.097988 7.446190 8.444982 8.270413 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898796 4.197544 5.176106 5.236881 4.263340 45 H 3.443767 4.433340 5.668865 6.124766 5.451779 46 H 3.360045 3.611775 4.716673 5.485283 5.324359 47 H 3.995972 4.611115 5.522660 5.913015 5.448152 48 H 2.664148 3.038907 3.795326 4.214935 3.949904 31 32 33 34 35 31 C 0.000000 32 H 5.718178 0.000000 33 H 2.931699 4.152732 0.000000 34 H 4.416221 5.387800 5.245907 0.000000 35 H 2.804194 7.004727 4.399328 3.488917 0.000000 36 H 7.763592 9.348382 8.016949 5.250805 5.199754 37 H 9.098576 9.413957 9.050752 5.696917 6.828776 38 H 10.984053 10.350165 10.832963 7.057748 8.936616 39 H 9.377581 8.350057 9.753077 4.964119 8.038103 40 H 7.067468 7.169779 7.724889 2.691348 5.585031 41 H 3.358316 5.064842 5.006051 3.154307 4.414029 42 H 3.376734 6.944049 5.221605 6.904315 5.947110 43 H 2.129375 6.934705 3.784770 6.532455 4.530395 44 H 2.971871 5.153340 2.541463 3.533685 2.451238 45 H 4.131010 4.682106 3.705333 2.395322 3.255525 46 H 4.353273 7.438471 6.391705 2.553091 3.054028 47 H 4.500957 8.579772 6.691602 3.837533 2.508617 48 H 3.199581 7.595505 5.774695 3.652746 2.478192 36 37 38 39 40 36 H 0.000000 37 H 2.263711 0.000000 38 H 4.686254 2.449371 0.000000 39 H 6.303970 4.943486 4.291451 0.000000 40 H 4.768675 4.285771 4.942301 2.466038 0.000000 41 H 8.176000 8.844852 10.138380 7.348758 5.423019 42 H 10.993687 12.213690 13.900994 11.567016 9.466501 43 H 9.610212 11.098925 13.062581 11.485937 9.182610 44 H 5.522589 6.719306 8.685092 7.983349 5.777412 45 H 4.826382 5.502858 7.206458 6.318711 4.272470 46 H 5.800084 6.802259 8.358597 6.287227 3.970700 47 H 5.429715 6.936736 8.818387 7.499560 5.132862 48 H 6.718226 8.072458 9.857062 7.990469 5.625049 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517424 0.000000 44 H 4.657501 6.246346 4.715464 0.000000 45 H 4.478291 7.181650 6.118513 1.767102 0.000000 46 H 3.371592 6.436956 6.187936 4.651612 4.331812 47 H 4.720296 6.816464 6.074750 4.766780 4.906345 48 H 3.315857 5.104036 4.705318 4.427657 4.776915 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389121 0.0704130 0.0657429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6404614302 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6006095896 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= -0.000012 0.000015 -0.000016 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1665. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 1301 829. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1665. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 2977 2429. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000142 0.000005613 0.000002191 2 9 0.000002963 0.000004215 0.000001964 3 9 -0.000002654 -0.000002420 -0.000001305 4 8 -0.000001058 -0.000001306 -0.000000648 5 7 0.000004691 -0.000001176 0.000000180 6 7 0.000004409 -0.000003755 -0.000001021 7 7 0.000007392 -0.000002946 -0.000000234 8 7 -0.000001374 0.000001258 0.000000274 9 7 -0.000003573 -0.000007441 -0.000003256 10 6 0.000006248 -0.000004625 -0.000001040 11 6 0.000006452 -0.000001168 0.000000472 12 6 0.000003200 0.000000684 0.000000622 13 6 0.000000224 0.000000758 0.000000201 14 6 -0.000001104 0.000003274 0.000001079 15 6 -0.000004029 0.000003315 0.000000768 16 6 -0.000001002 0.000003185 0.000001012 17 6 -0.000000243 0.000003961 0.000001471 18 6 -0.000001125 0.000001682 0.000000704 19 6 -0.000003271 -0.000005858 -0.000002709 20 6 -0.000001632 -0.000000245 -0.000000307 21 6 -0.000000878 -0.000000040 -0.000000196 22 6 -0.000001460 -0.000001868 -0.000000867 23 6 -0.000002597 -0.000004011 -0.000001805 24 6 -0.000003361 -0.000004210 -0.000002056 25 6 -0.000003013 -0.000002281 -0.000001265 26 6 0.000000086 0.000000970 0.000000261 27 6 -0.000001407 -0.000000794 -0.000000321 28 6 -0.000001270 -0.000000786 -0.000000421 29 6 -0.000000125 0.000001094 0.000000355 30 6 0.000001281 0.000002743 0.000001375 31 6 0.000001552 0.000002506 0.000001245 32 1 0.000006556 -0.000006664 -0.000001759 33 1 0.000006830 0.000000899 0.000001184 34 1 -0.000001269 -0.000001223 -0.000000570 35 1 -0.000000106 0.000004706 0.000001827 36 1 0.000000118 0.000004837 0.000001841 37 1 0.000000162 0.000001512 0.000000607 38 1 -0.000000799 -0.000001728 -0.000000761 39 1 -0.000004408 -0.000005800 -0.000002784 40 1 -0.000003482 -0.000002497 -0.000001414 41 1 -0.000002265 -0.000002262 -0.000001163 42 1 -0.000000162 0.000001075 0.000000344 43 1 0.000002434 0.000004150 0.000001877 44 1 0.000004073 0.000002312 0.000001395 45 1 0.000003084 0.000000082 0.000000421 46 1 -0.000005030 0.000001761 0.000000058 47 1 -0.000004980 0.000005013 0.000001320 48 1 -0.000004222 0.000003500 0.000000854 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007441 RMS 0.000002781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000254 RMS 0.000000048 Search for a local minimum. Step number 187 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 187 DE= 1.27D-11 DEPred=-1.43D-11 R=-8.93D-01 Trust test=-8.93D-01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 ITU= -1 0 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-4.06667380D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18302830D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004235 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 -0.00000 0.00000 0.00000 0.00000 3.27146 R2 3.23498 -0.00000 0.00000 -0.00000 -0.00000 3.23498 R3 2.56207 -0.00000 0.00000 -0.00000 -0.00000 2.56207 R4 2.53989 0.00000 0.00000 0.00000 0.00000 2.53989 R5 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R6 1.83792 0.00000 0.00000 -0.00000 -0.00000 1.83791 R7 2.54863 -0.00000 0.00000 -0.00000 -0.00000 2.54863 R8 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R9 2.72579 -0.00000 0.00000 0.00000 0.00000 2.72579 R10 2.49241 0.00000 0.00000 0.00000 0.00000 2.49241 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49187 0.00000 0.00000 0.00000 0.00000 2.49187 R13 2.45953 0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19096 0.00000 0.00000 0.00000 0.00000 2.19096 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05480 0.00000 0.00000 -0.00000 -0.00000 2.05480 R21 2.94839 0.00000 0.00000 -0.00000 -0.00000 2.94839 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 -0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05907 -0.00000 0.00000 -0.00000 -0.00000 2.05907 R26 2.05670 -0.00000 0.00000 -0.00000 -0.00000 2.05670 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58397 -0.00000 0.00000 -0.00000 -0.00000 2.58397 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 -0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69667 -0.00000 0.00000 -0.00000 -0.00000 2.69667 R33 2.64352 -0.00000 0.00000 0.00000 0.00000 2.64352 R34 2.64236 -0.00000 0.00000 -0.00000 -0.00000 2.64236 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64087 0.00000 0.00000 -0.00000 -0.00000 2.64087 R40 2.61221 0.00000 0.00000 0.00000 0.00000 2.61221 R41 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62874 -0.00000 0.00000 -0.00000 -0.00000 2.62874 R44 2.62672 -0.00000 0.00000 -0.00000 -0.00000 2.62672 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85433 0.00000 0.00000 -0.00000 -0.00000 1.85433 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12737 -0.00000 0.00000 -0.00000 -0.00000 2.12737 A5 2.23743 0.00000 0.00000 0.00000 0.00000 2.23743 A6 1.78478 0.00000 0.00000 0.00000 0.00000 1.78478 A7 1.78531 -0.00000 0.00000 -0.00000 -0.00000 1.78531 A8 1.95806 -0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01154 -0.00000 0.00000 -0.00000 -0.00000 2.01154 A10 2.12122 0.00000 0.00000 -0.00000 -0.00000 2.12122 A11 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13894 -0.00000 0.00000 0.00000 0.00000 2.13894 A14 2.21680 -0.00000 0.00000 -0.00000 -0.00000 2.21680 A15 1.97138 -0.00000 0.00000 -0.00000 -0.00000 1.97138 A16 1.87805 0.00000 0.00000 -0.00000 -0.00000 1.87805 A17 1.88557 0.00000 0.00000 0.00000 0.00000 1.88557 A18 1.93271 0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89846 -0.00000 0.00000 -0.00000 -0.00000 1.89845 A21 1.91363 -0.00000 0.00000 0.00000 0.00000 1.91363 A22 1.92782 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A23 1.86737 0.00000 0.00000 -0.00000 -0.00000 1.86737 A24 1.90082 0.00000 0.00000 0.00000 0.00000 1.90082 A25 1.93953 -0.00000 0.00000 -0.00000 -0.00000 1.93953 A26 1.91474 -0.00000 0.00000 -0.00000 -0.00000 1.91474 A27 1.94185 -0.00000 0.00000 0.00000 0.00000 1.94185 A28 1.91654 0.00000 0.00000 0.00000 0.00000 1.91654 A29 1.87955 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91611 -0.00000 0.00000 -0.00000 -0.00000 1.91611 A31 1.91165 0.00000 0.00000 -0.00000 -0.00000 1.91165 A32 1.89729 -0.00000 0.00000 -0.00000 -0.00000 1.89729 A33 1.91840 0.00000 0.00000 -0.00000 -0.00000 1.91840 A34 1.92619 -0.00000 0.00000 0.00000 0.00000 1.92619 A35 1.92875 -0.00000 0.00000 -0.00000 -0.00000 1.92875 A36 1.89860 -0.00000 0.00000 0.00000 0.00000 1.89860 A37 1.89715 0.00000 0.00000 0.00000 0.00000 1.89715 A38 1.89412 0.00000 0.00000 -0.00000 -0.00000 1.89412 A39 1.98586 -0.00000 0.00000 -0.00000 -0.00000 1.98586 A40 2.15092 -0.00000 0.00000 -0.00000 -0.00000 2.15092 A41 2.14637 0.00000 0.00000 0.00000 0.00000 2.14637 A42 1.92942 0.00000 0.00000 0.00000 0.00000 1.92942 A43 2.10526 -0.00000 0.00000 -0.00000 -0.00000 2.10526 A44 2.24838 0.00000 0.00000 0.00000 0.00000 2.24839 A45 1.98931 -0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08563 -0.00000 0.00000 0.00000 0.00000 2.08563 A47 2.20822 0.00000 0.00000 0.00000 0.00000 2.20822 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.09200 -0.00000 0.00000 0.00000 0.00000 2.09200 A50 2.07558 0.00000 0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09869 -0.00000 0.00000 0.00000 0.00000 2.09869 A53 2.07607 -0.00000 0.00000 -0.00000 -0.00000 2.07607 A54 2.08995 -0.00000 0.00000 0.00000 0.00000 2.08995 A55 2.09985 0.00000 0.00000 -0.00000 -0.00000 2.09985 A56 2.09336 -0.00000 0.00000 -0.00000 -0.00000 2.09336 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09498 0.00000 0.00000 0.00000 0.00000 2.09498 A59 2.09444 -0.00000 0.00000 -0.00000 -0.00000 2.09444 A60 2.08976 -0.00000 0.00000 0.00000 0.00000 2.08976 A61 2.09333 0.00000 0.00000 0.00000 0.00000 2.09333 A62 2.10009 0.00000 0.00000 -0.00000 -0.00000 2.10009 A63 2.10828 0.00000 0.00000 0.00000 0.00000 2.10828 A64 2.08216 0.00000 0.00000 0.00000 0.00000 2.08217 A65 2.09272 -0.00000 0.00000 -0.00000 -0.00000 2.09272 A66 2.10367 0.00000 0.00000 0.00000 0.00000 2.10367 A67 2.13468 -0.00000 0.00000 -0.00000 -0.00000 2.13468 A68 2.04482 0.00000 0.00000 0.00000 0.00000 2.04482 A69 2.08939 0.00000 0.00000 -0.00000 -0.00000 2.08939 A70 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A71 2.10338 -0.00000 0.00000 -0.00000 -0.00000 2.10338 A72 2.06839 0.00000 0.00000 0.00000 0.00000 2.06839 A73 2.07459 0.00000 0.00000 0.00000 0.00000 2.07459 A74 2.14020 -0.00000 0.00000 -0.00000 -0.00000 2.14020 A75 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 A76 2.09992 0.00000 0.00000 0.00000 0.00000 2.09992 A77 2.12063 0.00000 0.00000 -0.00000 -0.00000 2.12063 A78 2.07782 -0.00000 0.00000 -0.00000 -0.00000 2.07782 A79 2.12174 -0.00000 0.00000 -0.00000 -0.00000 2.12174 A80 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A81 2.07383 -0.00000 0.00000 -0.00000 -0.00000 2.07383 A82 2.05767 0.00000 0.00000 0.00000 0.00000 2.05767 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 A85 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D1 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D2 3.13293 -0.00000 0.00000 -0.00001 -0.00001 3.13292 D3 0.00533 0.00000 0.00000 0.00000 0.00000 0.00533 D4 -3.12094 -0.00000 0.00000 -0.00000 -0.00000 -3.12095 D5 1.24346 0.00000 0.00000 -0.00001 -0.00001 1.24344 D6 -0.85138 -0.00000 0.00000 -0.00001 -0.00001 -0.85140 D7 -2.93462 0.00000 0.00000 -0.00001 -0.00001 -2.93464 D8 0.00645 0.00000 0.00000 0.00000 0.00000 0.00645 D9 3.07608 0.00000 0.00000 0.00000 0.00000 3.07608 D10 -0.00818 -0.00000 0.00000 -0.00000 -0.00000 -0.00818 D11 -3.13728 -0.00000 0.00000 -0.00000 -0.00000 -3.13728 D12 -3.07202 -0.00000 0.00000 -0.00000 -0.00000 -3.07202 D13 0.08207 0.00000 0.00000 0.00000 0.00000 0.08207 D14 -1.34771 0.00000 0.00000 0.00002 0.00002 -1.34769 D15 2.79689 0.00000 0.00000 0.00002 0.00002 2.79691 D16 0.74990 0.00000 0.00000 0.00002 0.00002 0.74992 D17 1.70768 0.00000 0.00000 0.00001 0.00001 1.70770 D18 -0.43090 0.00000 0.00000 0.00002 0.00002 -0.43089 D19 -2.47790 0.00000 0.00000 0.00002 0.00002 -2.47788 D20 -0.00287 -0.00000 0.00000 -0.00000 -0.00000 -0.00287 D21 3.13049 -0.00000 0.00000 -0.00000 -0.00000 3.13049 D22 -0.00180 -0.00000 0.00000 -0.00000 -0.00000 -0.00180 D23 -3.13501 -0.00000 0.00000 -0.00000 -0.00000 -3.13501 D24 0.00589 0.00000 0.00000 0.00000 0.00000 0.00589 D25 3.13429 -0.00000 0.00000 -0.00000 -0.00000 3.13429 D26 -0.00628 0.00000 0.00000 -0.00000 -0.00000 -0.00628 D27 -3.13869 0.00000 0.00000 0.00001 0.00001 -3.13868 D28 0.01062 0.00000 0.00000 0.00000 0.00000 0.01062 D29 -3.13840 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0.00000 -0.00000 -0.00000 3.13688 D85 0.00445 0.00000 0.00000 -0.00000 -0.00000 0.00445 D86 3.13881 0.00000 0.00000 0.00000 0.00000 3.13881 D87 -3.12359 0.00000 0.00000 -0.00000 -0.00000 -3.12359 D88 0.01076 -0.00000 0.00000 -0.00000 -0.00000 0.01076 D89 3.13788 -0.00000 0.00000 -0.00000 -0.00000 3.13788 D90 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D91 0.00350 -0.00000 0.00000 -0.00000 -0.00000 0.00350 D92 -3.13561 -0.00000 0.00000 -0.00000 -0.00000 -3.13561 D93 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D94 0.00355 -0.00000 0.00000 0.00000 0.00000 0.00355 D95 -0.00145 -0.00000 0.00000 0.00000 0.00000 -0.00145 D96 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D97 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D98 -3.13370 -0.00000 0.00000 -0.00000 -0.00000 -3.13370 D99 3.14001 0.00000 0.00000 0.00000 0.00000 3.14001 D100 0.00536 -0.00000 0.00000 0.00000 0.00000 0.00536 D101 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D102 -0.00917 0.00000 0.00000 0.00000 0.00000 -0.00917 D103 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D104 3.13875 0.00000 0.00000 0.00000 0.00000 3.13876 D105 0.02865 0.00000 0.00000 -0.00000 -0.00000 0.02865 D106 -3.13394 0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11940 -0.00000 0.00000 -0.00000 -0.00000 -3.11940 D108 0.00120 -0.00000 0.00000 0.00000 0.00000 0.00120 D109 3.14133 0.00000 0.00000 -0.00000 -0.00000 3.14133 D110 -0.00129 0.00000 0.00000 -0.00000 -0.00000 -0.00129 D111 0.00109 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D112 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D113 -3.13827 -0.00000 0.00000 0.00000 0.00000 -3.13827 D114 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D115 0.00435 -0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14157 -0.00000 0.00000 0.00000 0.00000 -3.14157 D117 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D118 3.13423 -0.00000 0.00000 -0.00000 -0.00000 3.13423 D119 3.14144 -0.00000 0.00000 0.00000 0.00000 3.14144 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12265 0.00000 0.00000 0.00000 0.00000 3.12265 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 0.00000 0.00000 0.00000 0.00000 -0.01617 D124 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 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 0.000042 0.000004 NO Predicted change in Energy=-2.051233D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902573 8.103133 6.706887 2 9 0 -1.698130 11.030779 3.033327 3 9 0 2.321041 9.169916 -0.074343 4 8 0 1.177341 8.315331 4.492180 5 7 0 1.079683 11.286608 4.980817 6 7 0 2.365406 11.070294 5.325855 7 7 0 2.158773 13.024911 4.211951 8 7 0 -0.480473 7.326292 6.511771 9 7 0 3.576962 4.014987 12.028684 10 6 0 2.968359 12.140006 4.844464 11 6 0 0.977442 12.448234 4.315455 12 6 0 0.046921 10.313775 5.240815 13 6 0 0.063491 9.133603 4.239441 14 6 0 -1.258094 8.319205 4.395838 15 6 0 -1.262416 7.089523 3.487059 16 6 0 -1.427850 7.895332 5.824282 17 6 0 -2.170522 7.374846 8.072254 18 6 0 -0.877188 7.027849 7.795469 19 6 0 2.820683 4.525151 11.313141 20 6 0 0.069110 6.385340 8.712504 21 6 0 -0.209307 6.270895 10.078626 22 6 0 0.686412 5.659984 10.934118 23 6 0 1.889789 5.153221 10.432605 24 6 0 2.181298 5.264745 9.070415 25 6 0 1.275655 5.875398 8.223228 26 6 0 0.192687 9.629688 2.811837 27 6 0 1.221287 9.171728 1.994932 28 6 0 1.317603 9.628086 0.693554 29 6 0 0.423881 10.533478 0.153341 30 6 0 -0.604499 11.000366 0.960167 31 6 0 -0.698082 10.542392 2.259019 32 1 0 4.029027 12.289370 4.960836 33 1 0 0.037756 12.824089 3.946435 34 1 0 0.992100 7.854236 5.328239 35 1 0 -2.085126 8.974997 4.125268 36 1 0 -2.727360 7.232195 8.981974 37 1 0 -1.127460 6.672803 10.482548 38 1 0 0.464584 5.578182 11.988075 39 1 0 3.110564 4.872114 8.684016 40 1 0 1.494812 5.956516 7.169172 41 1 0 1.937702 8.464919 2.381618 42 1 0 0.534343 10.864942 -0.868187 43 1 0 -1.329095 11.713549 0.596355 44 1 0 -0.907547 10.831500 5.209368 45 1 0 0.199105 9.920982 6.243256 46 1 0 -0.411948 6.452175 3.721624 47 1 0 -2.177908 6.517995 3.627580 48 1 0 -1.197599 7.387351 2.442086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849416 0.000000 3 F 8.626080 5.410560 0.000000 4 O 4.647113 4.215477 4.784506 0.000000 5 N 5.382582 3.402119 5.619253 3.012771 0.000000 6 N 6.201847 4.665788 5.724993 3.113894 1.348676 7 N 7.487712 4.499047 5.767117 4.818909 2.185701 8 N 2.551103 5.225465 7.390827 2.793795 4.523495 9 N 9.328389 12.568388 13.214912 9.002779 10.430019 10 C 7.364293 5.127058 5.782310 4.237923 2.077012 11 C 6.297092 3.288118 5.641184 4.141506 1.342585 12 C 3.966840 2.903843 5.893296 2.414970 1.442428 13 C 3.993457 2.856098 4.868940 1.405029 2.493534 14 C 2.844634 3.066383 5.789338 2.437343 3.822680 15 C 3.752974 3.991143 5.463770 2.909517 5.033117 16 C 1.731180 4.206365 7.104401 2.955996 4.301151 17 C 1.711879 6.243380 9.474358 4.990955 5.951697 18 C 2.538391 6.274981 8.760768 4.097611 5.467050 19 C 8.171609 11.458542 12.308463 7.974431 9.425853 20 C 3.975452 7.546940 9.488611 4.771182 6.242529 21 C 4.688219 8.631878 10.857705 6.108264 7.266809 22 C 6.059643 9.846521 11.669526 6.985016 8.200936 23 C 6.749051 10.107827 11.256810 6.767213 8.246012 24 C 6.283984 9.205625 9.944671 5.592337 7.362146 25 C 4.971890 7.896609 8.988680 4.459110 6.311326 26 C 5.204077 2.363748 3.615427 2.349602 2.869951 27 C 6.352216 3.613493 2.343365 2.640378 3.661732 28 C 7.503036 4.066538 1.344051 4.021512 4.603035 29 C 7.740855 3.611724 2.347415 4.930862 4.929686 30 C 6.833732 2.344130 3.602713 4.781159 4.368527 31 C 5.531120 1.355791 4.055043 3.669335 3.335040 32 H 8.283741 6.172493 6.164514 4.913730 3.115215 33 H 6.209111 2.657635 5.893473 4.682455 2.125890 34 H 4.138974 4.753355 5.717079 0.972583 3.451021 35 H 2.844841 2.359733 6.090077 3.348653 4.011424 36 H 2.442387 7.132668 10.547890 6.047985 6.851357 37 H 4.410497 8.649191 11.383131 6.625293 7.511838 38 H 6.753079 10.704936 12.721985 8.011769 9.059036 39 H 7.106782 9.642769 9.787916 5.758870 7.680098 40 H 4.915147 7.283422 7.967252 3.582050 5.776773 41 H 6.501316 4.497515 2.583741 2.248332 3.931153 42 H 8.764801 4.498138 2.587584 5.970552 5.889486 43 H 7.269768 2.557575 4.499266 5.745220 5.020756 44 H 3.696847 2.323766 6.411103 3.345478 2.051449 45 H 3.624905 3.890346 6.706621 2.569304 2.057694 46 H 4.223822 4.805375 5.409687 2.567283 5.213662 47 H 3.538352 4.576958 6.401364 3.903286 5.931511 48 H 4.648420 3.724871 4.678758 3.271753 5.180287 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850049 6.687978 0.000000 9 N 9.806791 12.012131 7.606829 0.000000 10 C 1.318929 1.355934 6.151926 10.862751 0.000000 11 C 2.201379 1.318640 5.760521 11.720540 2.082932 12 C 2.440272 3.587302 3.289153 9.910150 3.467998 13 C 3.198419 4.419642 2.953939 9.960774 4.224070 14 C 4.643617 5.818287 2.463278 10.008216 5.715128 15 C 5.691117 6.889037 3.133109 10.287454 6.726766 16 C 4.971680 6.463439 1.301527 8.865655 6.189019 17 C 6.463257 8.097405 2.300812 7.744389 7.715795 18 C 5.740625 7.617310 1.376348 6.843749 7.044914 19 C 8.882216 11.095537 6.465073 1.159408 9.992578 20 C 6.220222 8.288882 2.455740 5.377792 7.515555 21 C 7.228569 9.254318 3.729591 4.819511 8.481773 22 C 7.971392 10.079559 4.867788 3.501339 9.180515 23 C 7.830509 10.036553 5.070830 2.586426 9.011427 24 C 6.910863 9.155618 4.228671 3.501590 8.108473 25 C 6.047254 8.245349 2.849240 4.820646 7.316189 26 C 3.621649 4.165736 4.410021 11.310546 4.258829 27 C 4.001077 4.543245 5.167539 11.524642 4.470209 28 C 4.963474 4.962369 6.510221 12.848999 5.124919 29 C 5.550909 5.068471 7.178685 13.908861 5.573323 30 C 5.280574 4.723193 6.658416 13.740168 5.399245 31 C 4.366821 4.258928 5.336342 12.503174 4.762319 32 H 2.094521 2.144691 6.882814 10.891477 1.077437 33 H 3.224369 2.146985 6.088948 12.467919 3.140519 34 H 3.497000 5.416927 1.961617 8.143544 4.744203 35 H 5.063489 5.866856 3.314896 10.914437 6.006017 36 H 7.350815 8.954494 3.340548 7.705670 8.581772 37 H 7.624271 9.511518 4.075869 5.620152 8.857428 38 H 8.840905 10.899181 5.825713 3.483120 10.017864 39 H 7.088720 9.347372 4.861809 3.484106 8.220988 40 H 5.505132 7.690787 2.492030 5.632028 6.768394 41 H 3.954674 4.918589 4.919573 10.749648 4.542481 42 H 6.462285 5.754307 8.247161 14.916725 6.339132 43 H 6.035834 5.192054 7.413523 14.629948 6.057755 44 H 3.283720 3.899771 3.763659 10.633849 4.107066 45 H 2.618283 4.195339 2.695615 8.930950 3.814375 46 H 5.622657 7.074594 2.924669 9.531974 6.711085 47 H 6.652013 7.841444 3.442845 10.486282 7.718282 48 H 5.880068 6.795567 4.132835 11.228184 6.761239 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439165 1.547847 0.000000 14 C 4.696058 2.528905 1.560222 0.000000 15 C 5.866770 3.896899 2.549975 1.529058 0.000000 16 C 5.365715 2.892101 2.503824 1.499645 2.477762 17 C 7.054253 4.644503 4.772264 3.903892 4.682956 18 C 6.703038 4.263513 4.238445 3.656525 4.326037 19 C 10.730349 8.836009 8.881282 8.881461 9.192130 20 C 7.544388 5.242682 5.249884 4.912729 5.438208 21 C 8.531238 6.309908 6.508886 6.131035 6.725172 22 C 9.485343 7.381085 7.567877 7.321315 7.829444 23 C 9.563949 7.548653 7.585123 7.508340 7.869324 24 C 8.698357 6.686860 6.541519 6.558262 6.809026 25 C 7.652568 5.486690 5.287325 5.200096 5.508830 26 C 3.289515 2.527678 1.516853 2.516186 3.004278 27 C 4.022410 3.635817 2.525820 3.555064 3.568026 28 C 4.602946 4.770994 3.793498 4.696200 4.572141 29 C 4.614749 5.106149 4.334252 5.072556 5.081152 30 C 3.982062 4.384028 3.832056 4.406773 4.702418 31 C 3.266274 3.081948 2.546909 3.134034 3.707945 32 H 3.123128 4.454047 5.119058 6.635894 7.563716 33 H 1.077244 2.824390 3.702188 4.709052 5.898027 34 H 4.704334 2.636349 1.919525 2.479706 3.009580 35 H 4.634530 2.753615 2.157486 1.089612 2.153875 36 H 7.918903 5.584715 5.822012 4.936899 5.688629 37 H 8.707424 6.489346 6.815445 6.306801 7.009189 38 H 10.311631 8.253835 8.534825 8.253659 8.805336 39 H 9.001785 7.131144 6.870167 7.025388 7.144803 40 H 7.110117 4.980025 4.552569 4.566418 4.737506 41 H 4.530852 3.894654 2.722372 3.780401 3.654377 42 H 5.438133 6.153151 5.413603 6.115846 6.037409 43 H 4.437519 5.042201 4.676268 5.095359 5.453644 44 H 2.639336 1.086296 2.183238 2.663896 4.134571 45 H 3.272495 1.087351 2.157227 2.846413 4.213054 46 H 6.183507 4.174979 2.772045 2.157853 1.088361 47 H 6.752565 4.686186 3.498521 2.163478 1.088354 48 H 5.818320 4.236233 2.805393 2.165446 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715940 6.598200 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714136 3.015061 2.496367 3.708436 1.398893 22 C 5.964672 4.392389 3.763910 2.446757 2.417182 23 C 6.305755 5.195479 4.257333 1.427018 2.791368 24 C 5.521170 4.938338 3.753447 2.446555 2.417678 25 C 4.140534 3.761287 2.479084 3.709156 1.398278 26 C 3.835225 6.192016 5.722830 10.258402 6.734904 27 C 4.828150 7.187977 6.530394 10.534599 7.363236 28 C 6.071599 8.466955 7.874994 11.877492 8.739434 29 C 6.522905 8.911626 8.507898 12.899061 9.517992 30 C 5.829130 8.135024 7.910537 12.682442 9.047151 31 C 4.500064 6.781971 6.560210 11.426548 7.714734 32 H 7.059080 8.501052 7.732380 10.104206 8.038254 33 H 5.474208 7.182836 7.017733 11.440516 8.010861 34 H 2.470608 4.214453 3.203807 7.088411 3.803001 35 H 2.117625 4.259868 4.326762 9.774130 5.691203 36 H 3.478433 1.076107 2.207416 6.598728 2.934284 37 H 4.825376 2.718521 2.721964 4.570572 2.155799 38 H 6.851485 5.050291 4.634634 2.667511 3.396655 39 H 6.157527 5.876036 4.619403 2.667716 3.397221 40 H 3.756287 4.032604 2.677011 4.580308 2.144386 41 H 4.848020 7.102754 6.268856 9.801710 6.920722 42 H 7.580100 9.971387 9.579908 13.921388 10.586450 43 H 6.474546 8.684550 8.601583 13.555191 9.809009 44 H 3.044653 4.662583 4.599630 9.535501 5.744055 45 H 2.631687 3.929781 3.455139 7.854387 4.314493 46 H 2.745164 4.782456 4.140539 8.473160 5.014456 47 H 2.699100 4.526519 4.395807 9.382173 5.560858 48 H 3.427872 5.713627 5.374998 10.150585 6.475084 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015566 9.053936 8.999723 7.885245 6.674629 27 C 8.706753 9.619121 9.369612 8.139324 7.047016 28 C 10.083737 11.000609 10.733170 9.484541 8.413111 29 C 10.820435 11.834061 11.694414 10.505344 9.356619 30 C 10.279609 11.387090 11.407790 10.316692 9.085832 31 C 8.923610 10.050476 10.126586 9.085125 7.826127 32 H 8.965338 9.529005 9.243443 8.345544 7.704759 33 H 8.978260 10.028602 10.214825 9.380492 8.252737 34 H 5.149420 6.027775 5.844304 4.703566 3.518120 35 H 6.802450 8.064191 8.377853 7.511512 6.139678 36 H 2.909868 4.235157 5.267307 5.289008 4.294267 37 H 1.080595 2.125993 3.378670 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399719 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286574 9.087279 8.705632 7.418925 6.424043 42 H 11.894998 12.899966 12.734555 11.526078 10.397064 43 H 10.990443 12.148138 12.253609 11.212476 9.951780 44 H 6.707930 7.877693 8.206714 7.445630 6.197796 45 H 5.310367 6.355923 6.568151 5.796763 4.630983 46 H 6.362813 7.338530 7.212665 6.061722 4.842016 47 H 6.749254 7.894682 8.044695 7.085037 5.784463 48 H 7.780741 8.868365 8.852779 7.736739 6.467193 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390002 2.373276 2.711019 2.385951 1.380404 32 H 5.139028 5.138062 5.713489 6.260370 6.255913 33 H 3.393452 4.306837 4.736420 4.447870 3.557562 34 H 3.181755 3.591552 4.973208 5.854979 5.614919 35 H 2.709641 3.938198 4.876654 4.949766 4.038842 36 H 7.235001 8.256656 9.528899 9.938488 9.113454 37 H 8.326209 9.154281 10.513631 11.135707 10.472680 38 H 10.034539 10.646553 12.028947 12.830337 12.335225 39 H 8.101296 8.173121 9.470030 10.584976 10.536366 40 H 5.845860 6.097964 7.446171 8.444960 8.270385 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140641 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898797 4.197545 5.176106 5.236881 4.263339 45 H 3.443766 4.433339 5.668864 6.124764 5.451777 46 H 3.360042 3.611771 4.716669 5.485279 5.324356 47 H 3.995972 4.611114 5.522660 5.913015 5.448152 48 H 2.664148 3.038907 3.795326 4.214934 3.949903 31 32 33 34 35 31 C 0.000000 32 H 5.718156 0.000000 33 H 2.931718 4.152732 0.000000 34 H 4.416221 5.387794 5.245912 0.000000 35 H 2.804193 7.004721 4.399331 3.488920 0.000000 36 H 7.763600 9.348441 8.016969 5.250819 5.199751 37 H 9.098599 9.414058 9.050791 5.696948 6.828779 38 H 10.984065 10.350236 10.832974 7.057770 8.936616 39 H 9.377549 8.349930 9.752986 4.964089 8.038099 40 H 7.067435 7.169660 7.724804 2.691300 5.585028 41 H 3.358316 5.064823 5.006077 3.154310 4.414028 42 H 3.376734 6.944013 5.221631 6.904316 5.947109 43 H 2.129375 6.934676 3.784787 6.532455 4.530394 44 H 2.971871 5.153341 2.541458 3.533680 2.451238 45 H 4.131009 4.682111 3.705327 2.395315 3.255529 46 H 4.353270 7.438464 6.391718 2.553103 3.054028 47 H 4.500957 8.579766 6.691611 3.837542 2.508618 48 H 3.199580 7.595493 5.774710 3.652758 2.478190 36 37 38 39 40 36 H 0.000000 37 H 2.263697 0.000000 38 H 4.686247 2.449370 0.000000 39 H 6.303977 4.943485 4.291451 0.000000 40 H 4.768684 4.285771 4.942301 2.466037 0.000000 41 H 8.176008 8.844883 10.138409 7.348746 5.422998 42 H 10.993690 12.213713 13.901013 11.567000 9.466482 43 H 9.610217 11.098945 13.062591 11.485907 9.182581 44 H 5.522615 6.719341 8.685100 7.983275 5.777338 45 H 4.826422 5.502911 7.206479 6.318621 4.272372 46 H 5.800072 6.802258 8.358611 6.287290 3.970768 47 H 5.429688 6.936713 8.818383 7.499627 5.132933 48 H 6.718212 8.072454 9.857071 7.990518 5.625096 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657502 6.246346 4.715463 0.000000 45 H 4.478290 7.181647 6.118511 1.767101 0.000000 46 H 3.371588 6.436952 6.187933 4.651611 4.331816 47 H 4.720294 6.816464 6.074750 4.766780 4.906350 48 H 3.315859 5.104035 4.705316 4.427656 4.776919 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389120 0.0704132 0.0657428 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6405521071 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6007002680 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1665. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2786 835. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1665. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2000 60. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000124 0.000005669 0.000002185 2 9 0.000002821 0.000004341 0.000002020 3 9 -0.000002762 -0.000002371 -0.000001226 4 8 -0.000001106 -0.000001339 -0.000000584 5 7 0.000004717 -0.000001263 -0.000000065 6 7 0.000004732 -0.000003659 -0.000000639 7 7 0.000007230 -0.000003132 -0.000000356 8 7 -0.000001449 0.000001268 0.000000289 9 7 -0.000003664 -0.000007435 -0.000003323 10 6 0.000006190 -0.000004805 -0.000001047 11 6 0.000006360 -0.000000718 0.000000466 12 6 0.000003066 0.000000465 0.000000589 13 6 0.000000307 0.000000859 0.000000406 14 6 -0.000001098 0.000003110 0.000001117 15 6 -0.000003995 0.000003372 0.000000809 16 6 -0.000000920 0.000003132 0.000001127 17 6 -0.000000235 0.000004038 0.000001548 18 6 -0.000001146 0.000001660 0.000000458 19 6 -0.000003169 -0.000005865 -0.000002656 20 6 -0.000001632 -0.000000231 -0.000000320 21 6 -0.000000844 -0.000000064 -0.000000059 22 6 -0.000001327 -0.000001882 -0.000000918 23 6 -0.000002738 -0.000003945 -0.000001864 24 6 -0.000003491 -0.000004197 -0.000002040 25 6 -0.000002809 -0.000002410 -0.000001246 26 6 0.000000206 0.000000791 0.000000379 27 6 -0.000001197 -0.000000857 -0.000000555 28 6 -0.000001393 -0.000000683 -0.000000480 29 6 -0.000000007 0.000000995 0.000000409 30 6 0.000001403 0.000002735 0.000001142 31 6 0.000001441 0.000002612 0.000001139 32 1 0.000006555 -0.000006656 -0.000001746 33 1 0.000006833 0.000000864 0.000001183 34 1 -0.000001356 -0.000001114 -0.000000688 35 1 -0.000000118 0.000004730 0.000001805 36 1 0.000000114 0.000004801 0.000001897 37 1 0.000000131 0.000001585 0.000000618 38 1 -0.000000791 -0.000001702 -0.000000768 39 1 -0.000004429 -0.000005826 -0.000002784 40 1 -0.000003514 -0.000002526 -0.000001394 41 1 -0.000002283 -0.000002228 -0.000001134 42 1 -0.000000176 0.000001053 0.000000420 43 1 0.000002401 0.000004155 0.000001896 44 1 0.000004082 0.000002328 0.000001418 45 1 0.000003145 0.000000070 0.000000388 46 1 -0.000005045 0.000001770 0.000000054 47 1 -0.000004968 0.000005030 0.000001321 48 1 -0.000004199 0.000003475 0.000000810 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007435 RMS 0.000002782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000142 RMS 0.000000040 Search for a local minimum. Step number 188 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 188 DE= 2.36D-11 DEPred=-2.05D-11 R=-1.15D+00 Trust test=-1.15D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 ITU= 0 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-3.23550418D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18302827D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003821 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 0.00000 0.00000 -0.00000 -0.00000 3.27146 R2 3.23498 0.00000 0.00000 0.00000 0.00000 3.23498 R3 2.56207 0.00000 0.00000 0.00000 0.00000 2.56207 R4 2.53989 -0.00000 0.00000 -0.00000 -0.00000 2.53989 R5 2.65512 -0.00000 0.00000 -0.00000 -0.00000 2.65512 R6 1.83791 -0.00000 0.00000 -0.00000 -0.00000 1.83791 R7 2.54863 0.00000 0.00000 0.00000 0.00000 2.54863 R8 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R9 2.72579 0.00000 0.00000 -0.00000 -0.00000 2.72579 R10 2.49241 -0.00000 0.00000 -0.00000 -0.00000 2.49241 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49187 -0.00000 0.00000 -0.00000 -0.00000 2.49187 R13 2.45953 -0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19096 -0.00000 0.00000 -0.00000 -0.00000 2.19096 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92501 -0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05480 -0.00000 0.00000 0.00000 0.00000 2.05480 R21 2.94839 0.00000 0.00000 0.00000 0.00000 2.94839 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05907 -0.00000 0.00000 -0.00000 -0.00000 2.05907 R26 2.05670 -0.00000 0.00000 -0.00000 -0.00000 2.05670 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58397 -0.00000 0.00000 -0.00000 -0.00000 2.58397 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69667 -0.00000 0.00000 0.00000 0.00000 2.69667 R33 2.64352 0.00000 0.00000 -0.00000 -0.00000 2.64352 R34 2.64236 0.00000 0.00000 0.00000 0.00000 2.64236 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64087 -0.00000 0.00000 0.00000 0.00000 2.64087 R40 2.61221 -0.00000 0.00000 -0.00000 -0.00000 2.61221 R41 2.04143 -0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62874 0.00000 0.00000 0.00000 0.00000 2.62874 R44 2.62672 0.00000 0.00000 0.00000 0.00000 2.62672 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85433 -0.00000 0.00000 0.00000 0.00000 1.85433 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12737 0.00000 0.00000 -0.00000 -0.00000 2.12737 A5 2.23743 -0.00000 0.00000 -0.00000 -0.00000 2.23743 A6 1.78478 -0.00000 0.00000 -0.00000 -0.00000 1.78478 A7 1.78531 0.00000 0.00000 0.00000 0.00000 1.78531 A8 1.95806 -0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01154 0.00000 0.00000 0.00000 0.00000 2.01154 A10 2.12122 -0.00000 0.00000 -0.00000 -0.00000 2.12122 A11 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13894 0.00000 0.00000 -0.00000 -0.00000 2.13894 A14 2.21680 0.00000 0.00000 0.00000 0.00000 2.21680 A15 1.97138 0.00000 0.00000 0.00000 0.00000 1.97138 A16 1.87805 -0.00000 0.00000 0.00000 0.00000 1.87805 A17 1.88557 -0.00000 0.00000 -0.00000 -0.00000 1.88557 A18 1.93271 -0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89845 0.00000 0.00000 0.00000 0.00000 1.89846 A21 1.91363 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000224 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.686533D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902556 8.103171 6.706900 2 9 0 -1.698142 11.030764 3.033308 3 9 0 2.321064 9.169922 -0.074329 4 8 0 1.177348 8.315352 4.492193 5 7 0 1.079659 11.286626 4.980820 6 7 0 2.365379 11.070331 5.325885 7 7 0 2.158746 13.024929 4.211949 8 7 0 -0.480471 7.326285 6.511768 9 7 0 3.576948 4.014931 12.028661 10 6 0 2.968329 12.140042 4.844489 11 6 0 0.977419 12.448242 4.315441 12 6 0 0.046904 10.313786 5.240812 13 6 0 0.063491 9.133611 4.239443 14 6 0 -1.258088 8.319200 4.395838 15 6 0 -1.262392 7.089512 3.487067 16 6 0 -1.427845 7.895336 5.824283 17 6 0 -2.170505 7.374882 8.072268 18 6 0 -0.877180 7.027860 7.795472 19 6 0 2.820674 4.525108 11.313123 20 6 0 0.069115 6.385340 8.712503 21 6 0 -0.209277 6.270940 10.078634 22 6 0 0.686438 5.660016 10.934121 23 6 0 1.889784 5.153193 10.432593 24 6 0 2.181267 5.264673 9.070393 25 6 0 1.275629 5.875339 8.223212 26 6 0 0.192690 9.629689 2.811837 27 6 0 1.221299 9.171735 1.994940 28 6 0 1.317617 9.628087 0.693560 29 6 0 0.423890 10.533467 0.153338 30 6 0 -0.604499 11.000350 0.960155 31 6 0 -0.698085 10.542381 2.259009 32 1 0 4.028994 12.289419 4.960878 33 1 0 0.037735 12.824082 3.946398 34 1 0 0.992102 7.854250 5.328248 35 1 0 -2.085124 8.974983 4.125259 36 1 0 -2.727337 7.232246 8.981993 37 1 0 -1.127404 6.672895 10.482566 38 1 0 0.464632 5.578248 11.988085 39 1 0 3.110510 4.871995 8.683984 40 1 0 1.494765 5.956424 7.169149 41 1 0 1.937719 8.464935 2.381634 42 1 0 0.534354 10.864926 -0.868192 43 1 0 -1.329100 11.713523 0.596336 44 1 0 -0.907569 10.831503 5.209356 45 1 0 0.199084 9.920997 6.243255 46 1 0 -0.411921 6.452173 3.721643 47 1 0 -2.177880 6.517978 3.627583 48 1 0 -1.197567 7.387334 2.442092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849401 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647103 4.215477 4.784507 0.000000 5 N 5.382544 3.402124 5.619257 3.012768 0.000000 6 N 6.201805 4.665799 5.725018 3.113900 1.348677 7 N 7.487674 4.499052 5.767114 4.818900 2.185700 8 N 2.551103 5.225474 7.390823 2.793796 4.523507 9 N 9.328388 12.568407 13.214899 9.002780 10.430056 10 C 7.364252 5.127068 5.782329 4.237922 2.077012 11 C 6.297057 3.288120 5.641174 4.141497 1.342585 12 C 3.966806 2.903845 5.893297 2.414969 1.442428 13 C 3.993443 2.856099 4.868940 1.405029 2.493534 14 C 2.844636 3.066384 5.789339 2.437343 3.822680 15 C 3.752995 3.991145 5.463771 2.909517 5.033117 16 C 1.731180 4.206366 7.104401 2.955994 4.301146 17 C 1.711879 6.243373 9.474355 4.990945 5.951669 18 C 2.538391 6.274984 8.760763 4.097606 5.467045 19 C 8.171608 11.458559 12.308451 7.974431 9.425886 20 C 3.975452 7.546948 9.488603 4.771178 6.242537 21 C 4.688220 8.631874 10.857687 6.108245 7.266785 22 C 6.059644 9.846522 11.669508 6.985001 8.200924 23 C 6.749050 10.107842 11.256799 6.767212 8.246038 24 C 6.283982 9.205651 9.944670 5.592353 7.362206 25 C 4.971888 7.896634 8.988682 4.459128 6.311382 26 C 5.204068 2.363749 3.615427 2.349602 2.869955 27 C 6.352211 3.613493 2.343365 2.640379 3.661735 28 C 7.503032 4.066538 1.344051 4.021513 4.603040 29 C 7.740850 3.611724 2.347415 4.930862 4.929693 30 C 6.833725 2.344130 3.602712 4.781159 4.368534 31 C 5.531110 1.355791 4.055043 3.669335 3.335046 32 H 8.283698 6.172505 6.164543 4.913732 3.115215 33 H 6.209081 2.657628 5.893447 4.682441 2.125889 34 H 4.138963 4.753357 5.717077 0.972583 3.451025 35 H 2.844841 2.359735 6.090077 3.348653 4.011426 36 H 2.442388 7.132660 10.547886 6.047973 6.851322 37 H 4.410499 8.649173 11.383106 6.625263 7.511781 38 H 6.753081 10.704931 12.721961 8.011747 9.059007 39 H 7.106780 9.642805 9.787923 5.758900 7.680186 40 H 4.915143 7.283458 7.967265 3.582092 5.776863 41 H 6.501312 4.497515 2.583741 2.248333 3.931154 42 H 8.764797 4.498138 2.587583 5.970553 5.889493 43 H 7.269760 2.557575 4.499266 5.745220 5.020764 44 H 3.696811 2.323767 6.411104 3.345477 2.051449 45 H 3.624863 3.890348 6.706622 2.569303 2.057693 46 H 4.223839 4.805379 5.409692 2.567286 5.213663 47 H 3.538387 4.576959 6.401364 3.903288 5.931511 48 H 4.648440 3.724875 4.678756 3.271750 5.180287 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850058 6.687988 0.000000 9 N 9.806823 12.012175 7.606827 0.000000 10 C 1.318929 1.355934 6.151935 10.862789 0.000000 11 C 2.201380 1.318640 5.760533 11.720583 2.082932 12 C 2.440272 3.587302 3.289167 9.910181 3.467998 13 C 3.198426 4.419639 2.953944 9.960783 4.224073 14 C 4.643621 5.818286 2.463276 10.008212 5.715130 15 C 5.691124 6.889035 3.133094 10.287424 6.726770 16 C 4.971674 6.463434 1.301527 8.865653 6.189012 17 C 6.463219 8.097376 2.300812 7.744388 7.715758 18 C 5.740612 7.617304 1.376347 6.843748 7.044902 19 C 8.882243 11.095575 6.465072 1.159408 9.992610 20 C 6.220221 8.288890 2.455739 5.377791 7.515556 21 C 7.228528 9.254290 3.729588 4.819511 8.481734 22 C 7.971365 10.079545 4.867785 3.501338 9.180490 23 C 7.830529 10.036582 5.070829 2.586426 9.011450 24 C 6.910926 9.155685 4.228671 3.501590 8.108541 25 C 6.047313 8.245409 2.849240 4.820646 7.316249 26 C 3.621666 4.165734 4.410023 11.310551 4.258839 27 C 4.001098 4.543241 5.167538 11.524638 4.470222 28 C 4.963498 4.962368 6.510220 12.848993 5.124937 29 C 5.550933 5.068475 7.178686 13.908861 5.573343 30 C 5.280594 4.723199 6.658419 13.740175 5.399263 31 C 4.366838 4.258932 5.336346 12.503184 4.762333 32 H 2.094521 2.144691 6.882821 10.891513 1.077437 33 H 3.224369 2.146985 6.088960 12.467965 3.140519 34 H 3.497008 5.416927 1.961617 8.143546 4.744207 35 H 5.063494 5.866857 3.314897 10.914438 6.006020 36 H 7.350767 8.954457 3.340548 7.705668 8.581726 37 H 7.624193 9.511453 4.075865 5.620153 8.857349 38 H 8.840855 10.899145 5.825710 3.483120 10.017814 39 H 7.088823 9.347474 4.861810 3.484106 8.221097 40 H 5.505237 7.690882 2.492032 5.632029 6.768498 41 H 3.954693 4.918582 4.919570 10.749639 4.542490 42 H 6.462309 5.754311 8.247161 14.916724 6.339154 43 H 6.035853 5.192063 7.413527 14.629959 6.057774 44 H 3.283719 3.899773 3.763675 10.633883 4.107066 45 H 2.618276 4.195339 2.695631 8.930986 3.814371 46 H 5.622666 7.074592 2.924648 9.531934 6.711090 47 H 6.652018 7.841442 3.442830 10.486248 7.718285 48 H 5.880078 6.795565 4.132822 11.228152 6.761245 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439160 1.547846 0.000000 14 C 4.696056 2.528904 1.560222 0.000000 15 C 5.866766 3.896899 2.549975 1.529057 0.000000 16 C 5.365711 2.892096 2.503822 1.499645 2.477763 17 C 7.054229 4.644480 4.772254 3.903893 4.682966 18 C 6.703036 4.263511 4.238442 3.656524 4.326032 19 C 10.730387 8.836037 8.881289 8.881456 9.192102 20 C 7.544399 5.242692 5.249885 4.912727 5.438194 21 C 8.531219 6.309893 6.508873 6.131031 6.725167 22 C 9.485337 7.381080 7.567869 7.321311 7.829433 23 C 9.563980 7.548676 7.585129 7.508336 7.869300 24 C 8.698419 6.686908 6.541540 6.558259 6.808991 25 C 7.652625 5.486737 5.287346 5.200094 5.508797 26 C 3.289508 2.527679 1.516853 2.516187 3.004280 27 C 4.022400 3.635818 2.525820 3.555065 3.568027 28 C 4.602937 4.770996 3.793498 4.696201 4.572142 29 C 4.614744 5.106151 4.334252 5.072557 5.081153 30 C 3.982060 4.384030 3.832056 4.406774 4.702420 31 C 3.266271 3.081950 2.546910 3.134035 3.707947 32 H 3.123128 4.454047 5.119063 6.635897 7.563723 33 H 1.077243 2.824390 3.702177 4.709045 5.898017 34 H 4.704334 2.636354 1.919526 2.479702 3.009571 35 H 4.634530 2.753615 2.157487 1.089612 2.153875 36 H 7.918873 5.584687 5.822001 4.936900 5.688642 37 H 8.707373 6.489304 6.815419 6.306794 7.009194 38 H 10.311607 8.253817 8.534809 8.253654 8.805330 39 H 9.001875 7.131213 6.870199 7.025387 7.144760 40 H 7.110204 4.980099 4.552608 4.566417 4.737460 41 H 4.530841 3.894654 2.722372 3.780401 3.654378 42 H 5.438129 6.153154 5.413603 6.115847 6.037410 43 H 4.437520 5.042204 4.676269 5.095360 5.453646 44 H 2.639339 1.086296 2.183238 2.663896 4.134571 45 H 3.272498 1.087351 2.157226 2.846410 4.213050 46 H 6.183503 4.174979 2.772047 2.157853 1.088361 47 H 6.752562 4.686185 3.498521 2.163477 1.088354 48 H 5.818315 4.236232 2.805391 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715938 6.598199 5.684343 0.000000 20 C 3.586473 2.530809 1.466033 4.218384 0.000000 21 C 4.714135 3.015064 2.496367 3.708436 1.398893 22 C 5.964670 4.392391 3.763910 2.446757 2.417182 23 C 6.305753 5.195478 4.257332 1.427018 2.791367 24 C 5.521169 4.938336 3.753446 2.446555 2.417678 25 C 4.140534 3.761284 2.479084 3.709155 1.398279 26 C 3.835224 6.192009 5.722828 10.258406 6.734904 27 C 4.828150 7.187971 6.530390 10.534594 7.363232 28 C 6.071598 8.466951 7.874991 11.877487 8.739429 29 C 6.522904 8.911621 8.507896 12.899060 9.517991 30 C 5.829130 8.135019 7.910537 12.682449 9.047153 31 C 4.500064 6.781964 6.560210 11.426557 7.714738 32 H 7.059074 8.501012 7.732365 10.104235 8.038251 33 H 5.474204 7.182820 7.017737 11.440557 8.010877 34 H 2.470604 4.214443 3.203800 7.088412 3.802998 35 H 2.117625 4.259870 4.326763 9.774130 5.691204 36 H 3.478434 1.076107 2.207416 6.598726 2.934283 37 H 4.825373 2.718526 2.721963 4.570573 2.155799 38 H 6.851483 5.050294 4.634634 2.667511 3.396655 39 H 6.157527 5.876033 4.619402 2.667716 3.397220 40 H 3.756286 4.032599 2.677010 4.580308 2.144386 41 H 4.848020 7.102748 6.268850 9.801700 6.920715 42 H 7.580100 9.971384 9.579905 13.921386 10.586447 43 H 6.474546 8.684545 8.601584 13.555201 9.809012 44 H 3.044651 4.662563 4.599632 9.535533 5.744068 45 H 2.631680 3.929751 3.455136 7.854420 4.314505 46 H 2.745162 4.782462 4.140527 8.473123 5.014434 47 H 2.699103 4.526539 4.395805 9.382142 5.560844 48 H 3.427872 5.713636 5.374993 10.150556 6.475070 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782773 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015554 9.053926 8.999726 7.885260 6.674645 27 C 8.706737 9.619106 9.369608 8.139331 7.047025 28 C 10.083722 11.000594 10.733164 9.484546 8.413117 29 C 10.820422 11.834051 11.694413 10.505354 9.356628 30 C 10.279600 11.387084 11.407794 10.316707 9.085847 31 C 8.923602 10.050471 10.126593 9.085143 7.826145 32 H 8.965291 9.528971 9.243463 8.345613 7.704820 33 H 8.978251 10.028606 10.214859 9.380550 8.252790 34 H 5.149403 6.027762 5.844304 4.703581 3.518138 35 H 6.802449 8.064190 8.377854 7.511514 6.139680 36 H 2.909873 4.235159 5.267306 5.289003 4.294262 37 H 1.080596 2.125994 3.378671 3.863241 3.393426 38 H 2.140089 1.080150 2.152042 3.399720 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136478 1.079651 41 H 8.286555 9.087260 8.705623 7.418928 6.424049 42 H 11.894986 12.899954 12.734553 11.526085 10.397072 43 H 10.990436 12.148134 12.253616 11.212493 9.951797 44 H 6.707921 7.877695 8.206741 7.445678 6.197842 45 H 5.310349 6.355919 6.568179 5.796820 4.631040 46 H 6.362801 7.338511 7.212631 6.061675 4.841971 47 H 6.749257 7.894676 8.044668 7.084992 5.784420 48 H 7.780734 8.868351 8.852752 7.736704 6.467162 26 27 28 29 30 26 C 0.000000 27 C 1.391072 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390003 2.373276 2.711019 2.385951 1.380404 32 H 5.139043 5.138082 5.713515 6.260398 6.255936 33 H 3.393432 4.306814 4.736395 4.447847 3.557543 34 H 3.181755 3.591551 4.973207 5.854978 5.614919 35 H 2.709641 3.938199 4.876654 4.949766 4.038842 36 H 7.234992 8.256650 9.528895 9.938483 9.113448 37 H 8.326185 9.154256 10.513607 11.135685 10.472660 38 H 10.034523 10.646532 12.028927 12.830320 12.335212 39 H 8.101322 8.173138 9.470044 10.584995 10.536391 40 H 5.845890 6.097987 7.446190 8.444981 8.270411 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898797 4.197545 5.176107 5.236882 4.263341 45 H 3.443767 4.433340 5.668865 6.124766 5.451779 46 H 3.360046 3.611777 4.716675 5.485285 5.324361 47 H 3.995972 4.611114 5.522660 5.913015 5.448152 48 H 2.664148 3.038906 3.795325 4.214935 3.949905 31 32 33 34 35 31 C 0.000000 32 H 5.718174 0.000000 33 H 2.931701 4.152732 0.000000 34 H 4.416221 5.387800 5.245908 0.000000 35 H 2.804194 7.004726 4.399328 3.488918 0.000000 36 H 7.763592 9.348389 8.016949 5.250807 5.199753 37 H 9.098578 9.413969 9.050753 5.696920 6.828776 38 H 10.984054 10.350175 10.832962 7.057751 8.936615 39 H 9.377578 8.350048 9.753068 4.964117 8.038102 40 H 7.067465 7.169770 7.724881 2.691344 5.585031 41 H 3.358316 5.064840 5.006055 3.154308 4.414028 42 H 3.376734 6.944044 5.221609 6.904315 5.947109 43 H 2.129375 6.934700 3.784772 6.532455 4.530395 44 H 2.971872 5.153340 2.541463 3.533684 2.451238 45 H 4.131010 4.682107 3.705332 2.395321 3.255527 46 H 4.353274 7.438472 6.391708 2.553092 3.054028 47 H 4.500956 8.579772 6.691602 3.837535 2.508617 48 H 3.199582 7.595502 5.774697 3.652746 2.478192 36 37 38 39 40 36 H 0.000000 37 H 2.263709 0.000000 38 H 4.686253 2.449371 0.000000 39 H 6.303971 4.943486 4.291451 0.000000 40 H 4.768676 4.285771 4.942301 2.466038 0.000000 41 H 8.176002 8.844856 10.138385 7.348759 5.423018 42 H 10.993687 12.213692 13.900996 11.567016 9.466500 43 H 9.610211 11.098926 13.062581 11.485934 9.182607 44 H 5.522589 6.719307 8.685090 7.983340 5.777403 45 H 4.826387 5.502862 7.206459 6.318701 4.272460 46 H 5.800082 6.802258 8.358597 6.287233 3.970706 47 H 5.429713 6.936735 8.818387 7.499567 5.132869 48 H 6.718225 8.072457 9.857062 7.990473 5.625053 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517424 0.000000 44 H 4.657502 6.246347 4.715465 0.000000 45 H 4.478290 7.181649 6.118513 1.767102 0.000000 46 H 3.371594 6.436957 6.187938 4.651612 4.331812 47 H 4.720295 6.816463 6.074749 4.766780 4.906346 48 H 3.315856 5.104036 4.705319 4.427657 4.776915 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389122 0.0704130 0.0657429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6404896383 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6006377972 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= -0.000006 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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1004. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 1301 829. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1004. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3007 1519. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 A.U. after 4 cycles NFock= 4 Conv=0.57D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000104 0.000005635 0.000002190 2 9 0.000002925 0.000004218 0.000001996 3 9 -0.000002708 -0.000002401 -0.000001259 4 8 -0.000001014 -0.000001320 -0.000000705 5 7 0.000004736 -0.000001281 0.000000268 6 7 0.000004444 -0.000003709 -0.000001093 7 7 0.000007510 -0.000003000 -0.000000214 8 7 -0.000001420 0.000001240 0.000000291 9 7 -0.000003608 -0.000007411 -0.000003297 10 6 0.000006184 -0.000004592 -0.000001000 11 6 0.000006430 -0.000001085 0.000000408 12 6 0.000003196 0.000000702 0.000000628 13 6 0.000000195 0.000000653 0.000000289 14 6 -0.000001144 0.000003216 0.000001050 15 6 -0.000004036 0.000003367 0.000000792 16 6 -0.000000897 0.000003175 0.000001104 17 6 -0.000000312 0.000003973 0.000001473 18 6 -0.000001052 0.000001737 0.000000562 19 6 -0.000003224 -0.000005896 -0.000002648 20 6 -0.000001611 -0.000000273 -0.000000271 21 6 -0.000000911 -0.000000027 -0.000000172 22 6 -0.000001443 -0.000001887 -0.000000873 23 6 -0.000002591 -0.000004007 -0.000001862 24 6 -0.000003368 -0.000004201 -0.000002024 25 6 -0.000002982 -0.000002294 -0.000001284 26 6 0.000000140 0.000000890 0.000000334 27 6 -0.000001289 -0.000000841 -0.000000439 28 6 -0.000001255 -0.000000781 -0.000000427 29 6 -0.000000111 0.000001067 0.000000385 30 6 0.000001323 0.000002754 0.000001271 31 6 0.000001409 0.000002657 0.000001214 32 1 0.000006540 -0.000006666 -0.000001768 33 1 0.000006778 0.000000917 0.000001169 34 1 -0.000001301 -0.000001226 -0.000000551 35 1 -0.000000109 0.000004746 0.000001800 36 1 0.000000115 0.000004830 0.000001843 37 1 0.000000170 0.000001508 0.000000604 38 1 -0.000000799 -0.000001725 -0.000000740 39 1 -0.000004412 -0.000005801 -0.000002779 40 1 -0.000003490 -0.000002495 -0.000001402 41 1 -0.000002276 -0.000002258 -0.000001152 42 1 -0.000000167 0.000001071 0.000000358 43 1 0.000002438 0.000004137 0.000001895 44 1 0.000004008 0.000002349 0.000001382 45 1 0.000003082 0.000000064 0.000000435 46 1 -0.000005002 0.000001751 0.000000066 47 1 -0.000004973 0.000005019 0.000001323 48 1 -0.000004221 0.000003507 0.000000829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007510 RMS 0.000002781 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 0.000000041 Search for a local minimum. Step number 189 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 189 DE= -1.50D-11 DEPred=-1.69D-11 R= 8.90D-01 Trust test= 8.90D-01 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= 0 0 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-3.79398866D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18302830D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004218 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 -0.00000 0.00000 0.00000 0.00000 3.27146 R2 3.23498 -0.00000 0.00000 -0.00000 -0.00000 3.23498 R3 2.56207 -0.00000 0.00000 -0.00000 -0.00000 2.56207 R4 2.53989 0.00000 0.00000 0.00000 0.00000 2.53989 R5 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R6 1.83791 0.00000 0.00000 0.00000 0.00000 1.83791 R7 2.54863 -0.00000 0.00000 -0.00000 -0.00000 2.54863 R8 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R9 2.72579 -0.00000 0.00000 0.00000 0.00000 2.72579 R10 2.49241 0.00000 0.00000 0.00000 0.00000 2.49241 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49187 0.00000 0.00000 0.00000 0.00000 2.49187 R13 2.45953 0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19096 0.00000 0.00000 0.00000 0.00000 2.19096 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05480 0.00000 0.00000 -0.00000 -0.00000 2.05480 R21 2.94839 -0.00000 0.00000 -0.00000 -0.00000 2.94839 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 -0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05907 0.00000 0.00000 0.00000 0.00000 2.05907 R26 2.05670 0.00000 0.00000 0.00000 0.00000 2.05670 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58397 0.00000 0.00000 0.00000 0.00000 2.58397 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69667 0.00000 0.00000 -0.00000 -0.00000 2.69667 R33 2.64352 -0.00000 0.00000 0.00000 0.00000 2.64352 R34 2.64236 -0.00000 0.00000 -0.00000 -0.00000 2.64236 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64087 0.00000 0.00000 -0.00000 -0.00000 2.64087 R40 2.61221 0.00000 0.00000 0.00000 0.00000 2.61221 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62874 -0.00000 0.00000 -0.00000 -0.00000 2.62874 R44 2.62672 -0.00000 0.00000 -0.00000 -0.00000 2.62672 R45 2.61242 -0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 -0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85433 0.00000 0.00000 -0.00000 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0.00000 -0.00917 D103 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D104 3.13875 0.00000 0.00000 0.00000 0.00000 3.13876 D105 0.02865 -0.00000 0.00000 -0.00000 -0.00000 0.02865 D106 -3.13394 0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11940 -0.00000 0.00000 -0.00000 -0.00000 -3.11940 D108 0.00120 -0.00000 0.00000 0.00000 0.00000 0.00120 D109 3.14133 0.00000 0.00000 -0.00000 -0.00000 3.14133 D110 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D111 0.00109 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D112 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D113 -3.13827 -0.00000 0.00000 -0.00000 -0.00000 -3.13827 D114 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D115 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D117 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D118 3.13423 0.00000 0.00000 -0.00000 -0.00000 3.13423 D119 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12265 0.00000 0.00000 0.00000 0.00000 3.12265 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 0.00000 0.00000 0.00000 0.00000 -0.01617 D124 -3.13695 0.00000 0.00000 -0.00000 -0.00000 -3.13695 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 0.000042 0.000004 NO Predicted change in Energy=-2.038860D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902575 8.103130 6.706886 2 9 0 -1.698129 11.030781 3.033328 3 9 0 2.321038 9.169914 -0.074344 4 8 0 1.177340 8.315330 4.492179 5 7 0 1.079685 11.286607 4.980817 6 7 0 2.365408 11.070292 5.325854 7 7 0 2.158776 13.024909 4.211950 8 7 0 -0.480473 7.326293 6.511771 9 7 0 3.576963 4.014991 12.028685 10 6 0 2.968362 12.140003 4.844462 11 6 0 0.977445 12.448233 4.315455 12 6 0 0.046923 10.313775 5.240815 13 6 0 0.063491 9.133603 4.239441 14 6 0 -1.258095 8.319206 4.395839 15 6 0 -1.262418 7.089524 3.487059 16 6 0 -1.427850 7.895333 5.824282 17 6 0 -2.170524 7.374842 8.072254 18 6 0 -0.877189 7.027849 7.795469 19 6 0 2.820684 4.525154 11.313142 20 6 0 0.069110 6.385340 8.712504 21 6 0 -0.209311 6.270889 10.078625 22 6 0 0.686409 5.659979 10.934117 23 6 0 1.889789 5.153222 10.432606 24 6 0 2.181302 5.264753 9.070417 25 6 0 1.275658 5.875404 8.223230 26 6 0 0.192687 9.629688 2.811837 27 6 0 1.221286 9.171727 1.994931 28 6 0 1.317601 9.628085 0.693553 29 6 0 0.423880 10.533478 0.153341 30 6 0 -0.604499 11.000367 0.960167 31 6 0 -0.698082 10.542393 2.259020 32 1 0 4.029030 12.289366 4.960833 33 1 0 0.037759 12.824089 3.946435 34 1 0 0.992099 7.854236 5.328239 35 1 0 -2.085126 8.974999 4.125269 36 1 0 -2.727362 7.232190 8.981972 37 1 0 -1.127466 6.672792 10.482546 38 1 0 0.464579 5.578172 11.988074 39 1 0 3.110571 4.872127 8.684019 40 1 0 1.494818 5.956528 7.169174 41 1 0 1.937700 8.464917 2.381617 42 1 0 0.534342 10.864942 -0.868187 43 1 0 -1.329095 11.713550 0.596356 44 1 0 -0.907546 10.831501 5.209368 45 1 0 0.199106 9.920982 6.243256 46 1 0 -0.411950 6.452176 3.721624 47 1 0 -2.177910 6.517997 3.627581 48 1 0 -1.197601 7.387353 2.442087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849418 0.000000 3 F 8.626080 5.410560 0.000000 4 O 4.647113 4.215477 4.784506 0.000000 5 N 5.382586 3.402118 5.619253 3.012771 0.000000 6 N 6.201851 4.665787 5.724993 3.113894 1.348676 7 N 7.487716 4.499046 5.767117 4.818908 2.185701 8 N 2.551103 5.225465 7.390826 2.793795 4.523494 9 N 9.328389 12.568388 13.214912 9.002779 10.430017 10 C 7.364297 5.127057 5.782310 4.237922 2.077012 11 C 6.297096 3.288117 5.641184 4.141507 1.342585 12 C 3.966844 2.903843 5.893296 2.414970 1.442428 13 C 3.993458 2.856098 4.868940 1.405029 2.493534 14 C 2.844634 3.066383 5.789338 2.437343 3.822680 15 C 3.752972 3.991143 5.463769 2.909517 5.033117 16 C 1.731180 4.206365 7.104401 2.955996 4.301152 17 C 1.711879 6.243382 9.474358 4.990956 5.951701 18 C 2.538391 6.274982 8.760768 4.097611 5.467051 19 C 8.171610 11.458542 12.308463 7.974431 9.425851 20 C 3.975452 7.546940 9.488611 4.771182 6.242529 21 C 4.688219 8.631880 10.857706 6.108266 7.266814 22 C 6.059643 9.846523 11.669528 6.985017 8.200939 23 C 6.749052 10.107827 11.256811 6.767213 8.246010 24 C 6.283985 9.205623 9.944670 5.592335 7.362141 25 C 4.971891 7.896607 8.988679 4.459108 6.311320 26 C 5.204078 2.363748 3.615427 2.349602 2.869951 27 C 6.352216 3.613493 2.343365 2.640378 3.661732 28 C 7.503036 4.066538 1.344051 4.021512 4.603035 29 C 7.740855 3.611725 2.347415 4.930862 4.929686 30 C 6.833733 2.344130 3.602713 4.781159 4.368527 31 C 5.531121 1.355791 4.055043 3.669335 3.335040 32 H 8.283745 6.172493 6.164514 4.913729 3.115215 33 H 6.209115 2.657635 5.893474 4.682456 2.125890 34 H 4.138974 4.753355 5.717079 0.972583 3.451021 35 H 2.844842 2.359733 6.090076 3.348653 4.011424 36 H 2.442387 7.132670 10.547890 6.047986 6.851361 37 H 4.410497 8.649195 11.383133 6.625297 7.511846 38 H 6.753079 10.704939 12.721988 8.011772 9.059041 39 H 7.106783 9.642765 9.787914 5.758867 7.680088 40 H 4.915148 7.283418 7.967249 3.582045 5.776763 41 H 6.501316 4.497515 2.583741 2.248332 3.931153 42 H 8.764801 4.498138 2.587584 5.970552 5.889486 43 H 7.269770 2.557575 4.499266 5.745220 5.020756 44 H 3.696851 2.323766 6.411103 3.345478 2.051449 45 H 3.624909 3.890346 6.706621 2.569304 2.057694 46 H 4.223820 4.805375 5.409685 2.567283 5.213662 47 H 3.538349 4.576958 6.401363 3.903286 5.931511 48 H 4.648418 3.724871 4.678757 3.271753 5.180286 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850048 6.687977 0.000000 9 N 9.806788 12.012128 7.606829 0.000000 10 C 1.318929 1.355934 6.151926 10.862748 0.000000 11 C 2.201379 1.318640 5.760521 11.720537 2.082932 12 C 2.440272 3.587302 3.289152 9.910149 3.467998 13 C 3.198418 4.419642 2.953938 9.960774 4.224070 14 C 4.643617 5.818287 2.463279 10.008217 5.715128 15 C 5.691116 6.889037 3.133110 10.287456 6.726766 16 C 4.971681 6.463440 1.301527 8.865655 6.189019 17 C 6.463261 8.097409 2.300812 7.744389 7.715798 18 C 5.740626 7.617311 1.376348 6.843750 7.044915 19 C 8.882214 11.095534 6.465074 1.159408 9.992575 20 C 6.220222 8.288882 2.455740 5.377792 7.515555 21 C 7.228574 9.254323 3.729591 4.819511 8.481779 22 C 7.971396 10.079563 4.867788 3.501339 9.180519 23 C 7.830507 10.036551 5.070831 2.586426 9.011425 24 C 6.910856 9.155612 4.228671 3.501590 8.108466 25 C 6.047248 8.245343 2.849239 4.820646 7.316182 26 C 3.621649 4.165735 4.410021 11.310545 4.258828 27 C 4.001076 4.543245 5.167538 11.524642 4.470208 28 C 4.963474 4.962369 6.510221 12.848999 5.124918 29 C 5.550909 5.068471 7.178685 13.908861 5.573322 30 C 5.280573 4.723193 6.658416 13.740167 5.399245 31 C 4.366821 4.258928 5.336342 12.503174 4.762319 32 H 2.094521 2.144691 6.882814 10.891473 1.077437 33 H 3.224369 2.146985 6.088947 12.467917 3.140519 34 H 3.496999 5.416927 1.961617 8.143544 4.744202 35 H 5.063489 5.866856 3.314896 10.914437 6.006016 36 H 7.350819 8.954499 3.340548 7.705670 8.581777 37 H 7.624281 9.511527 4.075870 5.620152 8.857438 38 H 8.840911 10.899188 5.825713 3.483120 10.017871 39 H 7.088709 9.347361 4.861809 3.484106 8.220976 40 H 5.505120 7.690776 2.492029 5.632028 6.768382 41 H 3.954673 4.918590 4.919573 10.749649 4.542480 42 H 6.462284 5.754306 8.247161 14.916725 6.339132 43 H 6.035833 5.192054 7.413523 14.629948 6.057755 44 H 3.283720 3.899771 3.763659 10.633848 4.107066 45 H 2.618283 4.195339 2.695615 8.930949 3.814375 46 H 5.622657 7.074594 2.924671 9.531976 6.711084 47 H 6.652012 7.841444 3.442846 10.486285 7.718282 48 H 5.880067 6.795567 4.132836 11.228186 6.761238 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439166 1.547847 0.000000 14 C 4.696058 2.528905 1.560222 0.000000 15 C 5.866770 3.896900 2.549975 1.529058 0.000000 16 C 5.365716 2.892102 2.503824 1.499645 2.477762 17 C 7.054257 4.644506 4.772265 3.903892 4.682955 18 C 6.703039 4.263514 4.238445 3.656525 4.326037 19 C 10.730347 8.836008 8.881282 8.881461 9.192132 20 C 7.544388 5.242682 5.249884 4.912729 5.438209 21 C 8.531242 6.309911 6.508888 6.131036 6.725171 22 C 9.485346 7.381087 7.567879 7.321316 7.829444 23 C 9.563947 7.548652 7.585123 7.508341 7.869326 24 C 8.698351 6.686856 6.541517 6.558262 6.809029 25 C 7.652563 5.486686 5.287323 5.200096 5.508832 26 C 3.289515 2.527678 1.516853 2.516186 3.004278 27 C 4.022410 3.635817 2.525820 3.555064 3.568025 28 C 4.602946 4.770994 3.793498 4.696200 4.572140 29 C 4.614749 5.106149 4.334252 5.072556 5.081151 30 C 3.982062 4.384028 3.832056 4.406773 4.702418 31 C 3.266274 3.081948 2.546909 3.134034 3.707945 32 H 3.123128 4.454047 5.119057 6.635893 7.563716 33 H 1.077244 2.824391 3.702189 4.709052 5.898027 34 H 4.704334 2.636349 1.919525 2.479706 3.009580 35 H 4.634530 2.753615 2.157486 1.089612 2.153875 36 H 7.918907 5.584718 5.822013 4.936899 5.688627 37 H 8.707433 6.489352 6.815448 6.306802 7.009187 38 H 10.311636 8.253839 8.534827 8.253660 8.805336 39 H 9.001775 7.131138 6.870164 7.025388 7.144807 40 H 7.110108 4.980017 4.552565 4.566417 4.737510 41 H 4.530853 3.894654 2.722372 3.780400 3.654376 42 H 5.438134 6.153151 5.413603 6.115846 6.037408 43 H 4.437519 5.042201 4.676269 5.095359 5.453644 44 H 2.639336 1.086296 2.183238 2.663896 4.134571 45 H 3.272495 1.087351 2.157227 2.846413 4.213054 46 H 6.183507 4.174979 2.772045 2.157853 1.088361 47 H 6.752565 4.686186 3.498521 2.163478 1.088354 48 H 5.818320 4.236233 2.805392 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715940 6.598200 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218385 0.000000 21 C 4.714137 3.015061 2.496367 3.708436 1.398893 22 C 5.964672 4.392389 3.763910 2.446757 2.417182 23 C 6.305755 5.195479 4.257333 1.427018 2.791368 24 C 5.521170 4.938339 3.753447 2.446555 2.417678 25 C 4.140534 3.761287 2.479084 3.709156 1.398278 26 C 3.835225 6.192017 5.722830 10.258402 6.734904 27 C 4.828150 7.187977 6.530394 10.534599 7.363237 28 C 6.071599 8.466956 7.874995 11.877492 8.739434 29 C 6.522905 8.911626 8.507898 12.899061 9.517993 30 C 5.829130 8.135025 7.910538 12.682442 9.047151 31 C 4.500065 6.781972 6.560211 11.426548 7.714735 32 H 7.059081 8.501056 7.732381 10.104203 8.038254 33 H 5.474208 7.182839 7.017734 11.440514 8.010861 34 H 2.470608 4.214454 3.203807 7.088411 3.803001 35 H 2.117625 4.259868 4.326762 9.774130 5.691203 36 H 3.478433 1.076107 2.207416 6.598728 2.934284 37 H 4.825377 2.718521 2.721964 4.570572 2.155799 38 H 6.851485 5.050291 4.634634 2.667511 3.396656 39 H 6.157527 5.876036 4.619403 2.667716 3.397221 40 H 3.756287 4.032605 2.677012 4.580308 2.144386 41 H 4.848020 7.102754 6.268856 9.801710 6.920723 42 H 7.580100 9.971388 9.579908 13.921388 10.586450 43 H 6.474546 8.684551 8.601584 13.555191 9.809009 44 H 3.044654 4.662587 4.599631 9.535500 5.744055 45 H 2.631688 3.929784 3.455141 7.854386 4.314493 46 H 2.745164 4.782455 4.140539 8.473163 5.014457 47 H 2.699100 4.526517 4.395807 9.382175 5.560858 48 H 3.427872 5.713625 5.374999 10.150587 6.475085 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421629 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015568 9.053937 8.999723 7.885243 6.674627 27 C 8.706754 9.619123 9.369612 8.139322 7.047014 28 C 10.083739 11.000610 10.733170 9.484539 8.413109 29 C 10.820436 11.834063 11.694414 10.505343 9.356617 30 C 10.279611 11.387092 11.407790 10.316690 9.085830 31 C 8.923612 10.050477 10.126586 9.085123 7.826125 32 H 8.965344 9.529009 9.243441 8.345536 7.704752 33 H 8.978264 10.028605 10.214824 9.380486 8.252732 34 H 5.149421 6.027776 5.844304 4.703564 3.518118 35 H 6.802451 8.064191 8.377853 7.511512 6.139678 36 H 2.909867 4.235156 5.267308 5.289009 4.294267 37 H 1.080595 2.125993 3.378670 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399719 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286576 9.087280 8.705632 7.418923 6.424042 42 H 11.895000 12.899967 12.734555 11.526076 10.397062 43 H 10.990445 12.148139 12.253609 11.212474 9.951778 44 H 6.707933 7.877695 8.206713 7.445626 6.197793 45 H 5.310371 6.355926 6.568150 5.796758 4.630978 46 H 6.362813 7.338531 7.212667 6.061725 4.842019 47 H 6.749253 7.894681 8.044697 7.085041 5.784467 48 H 7.780741 8.868365 8.852780 7.736742 6.467196 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390002 2.373276 2.711019 2.385951 1.380404 32 H 5.139028 5.138061 5.713488 6.260370 6.255912 33 H 3.393452 4.306838 4.736421 4.447870 3.557563 34 H 3.181755 3.591552 4.973208 5.854979 5.614919 35 H 2.709641 3.938198 4.876654 4.949766 4.038842 36 H 7.235002 8.256656 9.528900 9.938488 9.113455 37 H 8.326212 9.154284 10.513634 11.135710 10.472683 38 H 10.034541 10.646555 12.028950 12.830339 12.335227 39 H 8.101293 8.173118 9.470027 10.584973 10.536363 40 H 5.845856 6.097960 7.446167 8.444957 8.270382 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140641 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898797 4.197545 5.176106 5.236881 4.263339 45 H 3.443766 4.433339 5.668864 6.124764 5.451777 46 H 3.360041 3.611770 4.716668 5.485278 5.324355 47 H 3.995971 4.611113 5.522659 5.913015 5.448152 48 H 2.664147 3.038907 3.795325 4.214933 3.949902 31 32 33 34 35 31 C 0.000000 32 H 5.718156 0.000000 33 H 2.931718 4.152732 0.000000 34 H 4.416221 5.387793 5.245912 0.000000 35 H 2.804193 7.004721 4.399332 3.488920 0.000000 36 H 7.763601 9.348446 8.016974 5.250820 5.199751 37 H 9.098602 9.414068 9.050799 5.696951 6.828780 38 H 10.984068 10.350244 10.832979 7.057772 8.936617 39 H 9.377546 8.349917 9.752978 4.964086 8.038098 40 H 7.067431 7.169648 7.724796 2.691295 5.585027 41 H 3.358316 5.064823 5.006078 3.154310 4.414028 42 H 3.376734 6.944012 5.221632 6.904316 5.947109 43 H 2.129375 6.934676 3.784787 6.532455 4.530395 44 H 2.971871 5.153341 2.541458 3.533679 2.451238 45 H 4.131009 4.682112 3.705327 2.395315 3.255529 46 H 4.353269 7.438463 6.391718 2.553104 3.054028 47 H 4.500957 8.579766 6.691611 3.837543 2.508618 48 H 3.199579 7.595492 5.774710 3.652758 2.478190 36 37 38 39 40 36 H 0.000000 37 H 2.263695 0.000000 38 H 4.686247 2.449370 0.000000 39 H 6.303978 4.943485 4.291451 0.000000 40 H 4.768685 4.285772 4.942301 2.466036 0.000000 41 H 8.176008 8.844886 10.138411 7.348743 5.422994 42 H 10.993691 12.213716 13.901016 11.566997 9.466479 43 H 9.610218 11.098948 13.062594 11.485904 9.182578 44 H 5.522618 6.719347 8.685104 7.983270 5.777331 45 H 4.826426 5.502919 7.206483 6.318614 4.272363 46 H 5.800071 6.802257 8.358611 6.287295 3.970773 47 H 5.429685 6.936710 8.818382 7.499632 5.132939 48 H 6.718210 8.072453 9.857071 7.990521 5.625099 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657502 6.246346 4.715464 0.000000 45 H 4.478290 7.181647 6.118511 1.767101 0.000000 46 H 3.371587 6.436951 6.187933 4.651611 4.331816 47 H 4.720294 6.816463 6.074750 4.766781 4.906350 48 H 3.315858 5.104034 4.705316 4.427656 4.776919 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389120 0.0704132 0.0657428 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6405155363 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6006636975 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= 0.000004 -0.000017 0.000020 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1465. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 2251 2081. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3307. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2035 1009. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000125 0.000005668 0.000002182 2 9 0.000002846 0.000004335 0.000001999 3 9 -0.000002726 -0.000002383 -0.000001259 4 8 -0.000001127 -0.000001328 -0.000000560 5 7 0.000004693 -0.000001224 -0.000000093 6 7 0.000004714 -0.000003672 -0.000000586 7 7 0.000007186 -0.000003119 -0.000000312 8 7 -0.000001463 0.000001270 0.000000341 9 7 -0.000003650 -0.000007446 -0.000003307 10 6 0.000006218 -0.000004809 -0.000001113 11 6 0.000006368 -0.000000737 0.000000456 12 6 0.000003062 0.000000440 0.000000584 13 6 0.000000335 0.000000910 0.000000347 14 6 -0.000001098 0.000003112 0.000001108 15 6 -0.000004009 0.000003371 0.000000813 16 6 -0.000000945 0.000003125 0.000001080 17 6 -0.000000186 0.000004030 0.000001546 18 6 -0.000001149 0.000001631 0.000000492 19 6 -0.000003166 -0.000005867 -0.000002659 20 6 -0.000001648 -0.000000215 -0.000000320 21 6 -0.000000826 -0.000000064 -0.000000099 22 6 -0.000001354 -0.000001863 -0.000000914 23 6 -0.000002757 -0.000003937 -0.000001848 24 6 -0.000003486 -0.000004196 -0.000002080 25 6 -0.000002843 -0.000002397 -0.000001235 26 6 0.000000166 0.000000844 0.000000343 27 6 -0.000001246 -0.000000837 -0.000000497 28 6 -0.000001418 -0.000000674 -0.000000462 29 6 -0.000000017 0.000001013 0.000000397 30 6 0.000001402 0.000002717 0.000001194 31 6 0.000001506 0.000002546 0.000001144 32 1 0.000006565 -0.000006651 -0.000001742 33 1 0.000006864 0.000000846 0.000001199 34 1 -0.000001334 -0.000001126 -0.000000683 35 1 -0.000000119 0.000004721 0.000001822 36 1 0.000000124 0.000004804 0.000001892 37 1 0.000000134 0.000001586 0.000000623 38 1 -0.000000787 -0.000001701 -0.000000773 39 1 -0.000004421 -0.000005834 -0.000002785 40 1 -0.000003509 -0.000002532 -0.000001393 41 1 -0.000002282 -0.000002228 -0.000001137 42 1 -0.000000175 0.000001055 0.000000414 43 1 0.000002395 0.000004160 0.000001890 44 1 0.000004105 0.000002315 0.000001416 45 1 0.000003151 0.000000080 0.000000388 46 1 -0.000005047 0.000001769 0.000000051 47 1 -0.000004968 0.000005020 0.000001316 48 1 -0.000004201 0.000003471 0.000000823 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007446 RMS 0.000002782 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 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= -2.18D-11 DEPred=-2.04D-11 R= 1.07D+00 Trust test= 1.07D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 0 0 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-4.07320951D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18302826D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004294 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 -0.00000 0.00000 -0.00000 -0.00000 3.27146 R2 3.23498 0.00000 0.00000 0.00000 0.00000 3.23498 R3 2.56207 0.00000 0.00000 0.00000 0.00000 2.56207 R4 2.53989 -0.00000 0.00000 -0.00000 -0.00000 2.53989 R5 2.65512 -0.00000 0.00000 -0.00000 -0.00000 2.65512 R6 1.83791 -0.00000 0.00000 -0.00000 -0.00000 1.83791 R7 2.54863 0.00000 0.00000 0.00000 0.00000 2.54863 R8 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R9 2.72579 0.00000 0.00000 -0.00000 -0.00000 2.72579 R10 2.49241 -0.00000 0.00000 -0.00000 -0.00000 2.49241 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49187 -0.00000 0.00000 -0.00000 -0.00000 2.49187 R13 2.45953 -0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19096 -0.00000 0.00000 -0.00000 -0.00000 2.19096 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92501 -0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05480 -0.00000 0.00000 0.00000 0.00000 2.05480 R21 2.94839 0.00000 0.00000 0.00000 0.00000 2.94839 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05907 -0.00000 0.00000 -0.00000 -0.00000 2.05907 R26 2.05670 -0.00000 0.00000 -0.00000 -0.00000 2.05670 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58397 -0.00000 0.00000 -0.00000 -0.00000 2.58397 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69667 0.00000 0.00000 0.00000 0.00000 2.69667 R33 2.64352 -0.00000 0.00000 -0.00000 -0.00000 2.64352 R34 2.64236 0.00000 0.00000 0.00000 0.00000 2.64236 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64087 -0.00000 0.00000 0.00000 0.00000 2.64087 R40 2.61221 -0.00000 0.00000 -0.00000 -0.00000 2.61221 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62874 0.00000 0.00000 0.00000 0.00000 2.62874 R44 2.62672 0.00000 0.00000 0.00000 0.00000 2.62672 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85433 -0.00000 0.00000 0.00000 0.00000 1.85433 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12737 0.00000 0.00000 -0.00000 -0.00000 2.12737 A5 2.23743 -0.00000 0.00000 -0.00000 -0.00000 2.23743 A6 1.78478 -0.00000 0.00000 -0.00000 -0.00000 1.78478 A7 1.78531 0.00000 0.00000 0.00000 0.00000 1.78531 A8 1.95806 0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01154 0.00000 0.00000 0.00000 0.00000 2.01154 A10 2.12122 -0.00000 0.00000 0.00000 0.00000 2.12122 A11 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13894 -0.00000 0.00000 -0.00000 -0.00000 2.13894 A14 2.21680 0.00000 0.00000 0.00000 0.00000 2.21680 A15 1.97138 0.00000 0.00000 0.00000 0.00000 1.97138 A16 1.87805 -0.00000 0.00000 0.00000 0.00000 1.87805 A17 1.88557 -0.00000 0.00000 -0.00000 -0.00000 1.88557 A18 1.93271 -0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89845 0.00000 0.00000 0.00000 0.00000 1.89846 A21 1.91363 0.00000 0.00000 -0.00000 -0.00000 1.91363 A22 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A23 1.86737 -0.00000 0.00000 0.00000 0.00000 1.86737 A24 1.90082 -0.00000 0.00000 -0.00000 -0.00000 1.90082 A25 1.93953 0.00000 0.00000 0.00000 0.00000 1.93953 A26 1.91474 0.00000 0.00000 0.00000 0.00000 1.91474 A27 1.94185 0.00000 0.00000 0.00000 0.00000 1.94185 A28 1.91654 -0.00000 0.00000 -0.00000 -0.00000 1.91654 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87955 A30 1.91611 -0.00000 0.00000 0.00000 0.00000 1.91611 A31 1.91165 0.00000 0.00000 0.00000 0.00000 1.91165 A32 1.89729 0.00000 0.00000 0.00000 0.00000 1.89729 A33 1.91840 0.00000 0.00000 0.00000 0.00000 1.91840 A34 1.92619 0.00000 0.00000 -0.00000 -0.00000 1.92619 A35 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A36 1.89860 -0.00000 0.00000 -0.00000 -0.00000 1.89860 A37 1.89715 -0.00000 0.00000 -0.00000 -0.00000 1.89715 A38 1.89412 -0.00000 0.00000 0.00000 0.00000 1.89412 A39 1.98586 -0.00000 0.00000 0.00000 0.00000 1.98586 A40 2.15092 0.00000 0.00000 0.00000 0.00000 2.15092 A41 2.14637 -0.00000 0.00000 -0.00000 -0.00000 2.14637 A42 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A43 2.10526 0.00000 0.00000 0.00000 0.00000 2.10526 A44 2.24839 -0.00000 0.00000 -0.00000 -0.00000 2.24838 A45 1.98930 0.00000 0.00000 0.00000 0.00000 1.98931 A46 2.08563 0.00000 0.00000 -0.00000 -0.00000 2.08563 A47 2.20822 -0.00000 0.00000 -0.00000 -0.00000 2.20822 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.09200 0.00000 0.00000 -0.00000 -0.00000 2.09200 A50 2.07558 0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 -0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09869 -0.00000 0.00000 -0.00000 -0.00000 2.09869 A53 2.07607 0.00000 0.00000 0.00000 0.00000 2.07607 A54 2.08995 -0.00000 0.00000 -0.00000 -0.00000 2.08995 A55 2.09985 0.00000 0.00000 0.00000 0.00000 2.09985 A56 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A57 2.09376 0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09498 -0.00000 0.00000 -0.00000 -0.00000 2.09498 A59 2.09444 0.00000 0.00000 0.00000 0.00000 2.09444 A60 2.08976 -0.00000 0.00000 -0.00000 -0.00000 2.08976 A61 2.09333 -0.00000 0.00000 -0.00000 -0.00000 2.09333 A62 2.10009 0.00000 0.00000 0.00000 0.00000 2.10009 A63 2.10828 -0.00000 0.00000 -0.00000 -0.00000 2.10828 A64 2.08217 0.00000 0.00000 -0.00000 -0.00000 2.08217 A65 2.09272 0.00000 0.00000 0.00000 0.00000 2.09272 A66 2.10367 0.00000 0.00000 0.00000 0.00000 2.10367 A67 2.13468 0.00000 0.00000 0.00000 0.00000 2.13468 A68 2.04482 -0.00000 0.00000 -0.00000 -0.00000 2.04482 A69 2.08939 0.00000 0.00000 0.00000 0.00000 2.08939 A70 2.09042 -0.00000 0.00000 -0.00000 -0.00000 2.09042 A71 2.10338 0.00000 0.00000 0.00000 0.00000 2.10338 A72 2.06839 -0.00000 0.00000 0.00000 0.00000 2.06839 A73 2.07459 -0.00000 0.00000 -0.00000 -0.00000 2.07459 A74 2.14020 0.00000 0.00000 0.00000 0.00000 2.14020 A75 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 A76 2.09992 0.00000 0.00000 -0.00000 -0.00000 2.09992 A77 2.12063 0.00000 0.00000 0.00000 0.00000 2.12063 A78 2.07782 0.00000 0.00000 0.00000 0.00000 2.07782 A79 2.12174 0.00000 0.00000 0.00000 0.00000 2.12174 A80 2.08362 -0.00000 0.00000 -0.00000 -0.00000 2.08362 A81 2.07383 0.00000 0.00000 0.00000 0.00000 2.07383 A82 2.05767 -0.00000 0.00000 -0.00000 -0.00000 2.05767 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 A85 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D1 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D2 3.13292 0.00000 0.00000 0.00001 0.00001 3.13293 D3 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D4 -3.12095 0.00000 0.00000 0.00000 0.00000 -3.12094 D5 1.24344 -0.00000 0.00000 0.00001 0.00001 1.24345 D6 -0.85140 0.00000 0.00000 0.00001 0.00001 -0.85138 D7 -2.93464 -0.00000 0.00000 0.00001 0.00001 -2.93462 D8 0.00645 -0.00000 0.00000 -0.00000 -0.00000 0.00645 D9 3.07608 -0.00000 0.00000 -0.00000 -0.00000 3.07608 D10 -0.00818 0.00000 0.00000 0.00000 0.00000 -0.00818 D11 -3.13728 0.00000 0.00000 0.00000 0.00000 -3.13728 D12 -3.07202 0.00000 0.00000 0.00000 0.00000 -3.07202 D13 0.08207 -0.00000 0.00000 -0.00000 -0.00000 0.08207 D14 -1.34769 -0.00000 0.00000 -0.00001 -0.00001 -1.34771 D15 2.79691 -0.00000 0.00000 -0.00002 -0.00002 2.79689 D16 0.74992 -0.00000 0.00000 -0.00002 -0.00002 0.74990 D17 1.70770 -0.00000 0.00000 -0.00001 -0.00001 1.70769 D18 -0.43089 -0.00000 0.00000 -0.00001 -0.00001 -0.43090 D19 -2.47788 0.00000 0.00000 -0.00001 -0.00001 -2.47789 D20 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00287 D21 3.13049 0.00000 0.00000 -0.00000 -0.00000 3.13049 D22 -0.00180 -0.00000 0.00000 -0.00000 -0.00000 -0.00180 D23 -3.13501 0.00000 0.00000 0.00000 0.00000 -3.13501 D24 0.00589 -0.00000 0.00000 -0.00000 -0.00000 0.00589 D25 3.13429 0.00000 0.00000 0.00000 0.00000 3.13429 D26 -0.00628 -0.00000 0.00000 0.00000 0.00000 -0.00628 D27 -3.13868 -0.00000 0.00000 -0.00001 -0.00001 -3.13869 D28 0.01062 -0.00000 0.00000 -0.00000 -0.00000 0.01062 D29 -3.13839 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0.00000 -0.00000 -0.00000 -0.00917 D103 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D104 3.13876 -0.00000 0.00000 -0.00000 -0.00000 3.13875 D105 0.02865 0.00000 0.00000 0.00000 0.00000 0.02865 D106 -3.13394 -0.00000 0.00000 0.00000 0.00000 -3.13394 D107 -3.11940 0.00000 0.00000 0.00000 0.00000 -3.11940 D108 0.00120 0.00000 0.00000 -0.00000 -0.00000 0.00120 D109 3.14133 -0.00000 0.00000 0.00000 0.00000 3.14133 D110 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D111 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D112 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D113 -3.13827 0.00000 0.00000 -0.00000 -0.00000 -3.13827 D114 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D115 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D116 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D117 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D118 3.13423 -0.00000 0.00000 0.00000 0.00000 3.13423 D119 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12265 -0.00000 0.00000 -0.00000 -0.00000 3.12265 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000256 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-2.130121D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902556 8.103171 6.706900 2 9 0 -1.698141 11.030764 3.033309 3 9 0 2.321064 9.169924 -0.074329 4 8 0 1.177348 8.315351 4.492193 5 7 0 1.079659 11.286626 4.980820 6 7 0 2.365379 11.070331 5.325884 7 7 0 2.158743 13.024931 4.211950 8 7 0 -0.480471 7.326284 6.511768 9 7 0 3.576947 4.014930 12.028662 10 6 0 2.968328 12.140042 4.844487 11 6 0 0.977417 12.448243 4.315442 12 6 0 0.046904 10.313785 5.240813 13 6 0 0.063492 9.133610 4.239443 14 6 0 -1.258087 8.319200 4.395837 15 6 0 -1.262391 7.089512 3.487066 16 6 0 -1.427844 7.895335 5.824283 17 6 0 -2.170505 7.374883 8.072268 18 6 0 -0.877180 7.027860 7.795472 19 6 0 2.820673 4.525107 11.313123 20 6 0 0.069115 6.385340 8.712503 21 6 0 -0.209276 6.270942 10.078634 22 6 0 0.686438 5.660017 10.934121 23 6 0 1.889783 5.153193 10.432593 24 6 0 2.181266 5.264671 9.070393 25 6 0 1.275628 5.875337 8.223212 26 6 0 0.192691 9.629689 2.811837 27 6 0 1.221300 9.171736 1.994940 28 6 0 1.317617 9.628088 0.693560 29 6 0 0.423890 10.533469 0.153338 30 6 0 -0.604499 11.000350 0.960156 31 6 0 -0.698085 10.542382 2.259010 32 1 0 4.028993 12.289420 4.960875 33 1 0 0.037732 12.824082 3.946402 34 1 0 0.992103 7.854249 5.328247 35 1 0 -2.085124 8.974982 4.125259 36 1 0 -2.727337 7.232247 8.981993 37 1 0 -1.127402 6.672899 10.482566 38 1 0 0.464633 5.578252 11.988086 39 1 0 3.110508 4.871992 8.683984 40 1 0 1.494763 5.956420 7.169148 41 1 0 1.937719 8.464935 2.381634 42 1 0 0.534354 10.864928 -0.868192 43 1 0 -1.329100 11.713524 0.596337 44 1 0 -0.907569 10.831502 5.209358 45 1 0 0.199085 9.920996 6.243255 46 1 0 -0.411920 6.452172 3.721644 47 1 0 -2.177880 6.517978 3.627582 48 1 0 -1.197566 7.387333 2.442092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849400 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647103 4.215477 4.784507 0.000000 5 N 5.382544 3.402123 5.619257 3.012769 0.000000 6 N 6.201805 4.665797 5.725016 3.113900 1.348677 7 N 7.487673 4.499050 5.767115 4.818902 2.185700 8 N 2.551103 5.225473 7.390824 2.793797 4.523507 9 N 9.328388 12.568407 13.214901 9.002781 10.430057 10 C 7.364251 5.127066 5.782327 4.237922 2.077012 11 C 6.297055 3.288118 5.641175 4.141498 1.342585 12 C 3.966805 2.903845 5.893297 2.414968 1.442428 13 C 3.993443 2.856099 4.868940 1.405029 2.493534 14 C 2.844636 3.066384 5.789339 2.437343 3.822680 15 C 3.752995 3.991146 5.463772 2.909517 5.033117 16 C 1.731179 4.206365 7.104401 2.955995 4.301146 17 C 1.711879 6.243372 9.474355 4.990945 5.951668 18 C 2.538391 6.274983 8.760764 4.097606 5.467044 19 C 8.171608 11.458559 12.308452 7.974431 9.425886 20 C 3.975452 7.546947 9.488604 4.771179 6.242537 21 C 4.688220 8.631873 10.857687 6.108245 7.266784 22 C 6.059644 9.846521 11.669508 6.985000 8.200923 23 C 6.749050 10.107841 11.256800 6.767213 8.246038 24 C 6.283982 9.205652 9.944672 5.592354 7.362207 25 C 4.971888 7.896634 8.988683 4.459129 6.311383 26 C 5.204068 2.363748 3.615427 2.349602 2.869954 27 C 6.352211 3.613493 2.343365 2.640379 3.661735 28 C 7.503032 4.066538 1.344051 4.021513 4.603040 29 C 7.740850 3.611724 2.347415 4.930863 4.929692 30 C 6.833724 2.344130 3.602712 4.781159 4.368533 31 C 5.531109 1.355791 4.055043 3.669335 3.335045 32 H 8.283698 6.172503 6.164541 4.913732 3.115215 33 H 6.209078 2.657628 5.893450 4.682443 2.125889 34 H 4.138963 4.753357 5.717077 0.972583 3.451026 35 H 2.844841 2.359735 6.090076 3.348653 4.011426 36 H 2.442388 7.132658 10.547887 6.047973 6.851321 37 H 4.410499 8.649171 11.383106 6.625262 7.511778 38 H 6.753081 10.704929 12.721961 8.011747 9.059005 39 H 7.106779 9.642806 9.787925 5.758901 7.680189 40 H 4.915143 7.283459 7.967267 3.582094 5.776866 41 H 6.501313 4.497515 2.583741 2.248333 3.931154 42 H 8.764797 4.498138 2.587583 5.970553 5.889493 43 H 7.269759 2.557575 4.499266 5.745221 5.020763 44 H 3.696809 2.323768 6.411104 3.345477 2.051449 45 H 3.624863 3.890348 6.706622 2.569302 2.057693 46 H 4.223839 4.805380 5.409694 2.567286 5.213663 47 H 3.538388 4.576959 6.401364 3.903288 5.931511 48 H 4.648441 3.724876 4.678756 3.271749 5.180287 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850059 6.687988 0.000000 9 N 9.806825 12.012177 7.606827 0.000000 10 C 1.318929 1.355934 6.151936 10.862791 0.000000 11 C 2.201380 1.318640 5.760533 11.720583 2.082932 12 C 2.440272 3.587302 3.289166 9.910180 3.467998 13 C 3.198426 4.419639 2.953944 9.960783 4.224073 14 C 4.643621 5.818286 2.463276 10.008212 5.715130 15 C 5.691124 6.889036 3.133094 10.287424 6.726770 16 C 4.971674 6.463434 1.301527 8.865653 6.189013 17 C 6.463220 8.097375 2.300812 7.744388 7.715758 18 C 5.740612 7.617304 1.376347 6.843748 7.044903 19 C 8.882245 11.095576 6.465072 1.159408 9.992612 20 C 6.220223 8.288890 2.455739 5.377791 7.515557 21 C 7.228528 9.254289 3.729588 4.819511 8.481734 22 C 7.971365 10.079544 4.867785 3.501338 9.180490 23 C 7.830530 10.036583 5.070829 2.586426 9.011452 24 C 6.910929 9.155687 4.228671 3.501590 8.108544 25 C 6.047316 8.245411 2.849241 4.820646 7.316252 26 C 3.621664 4.165734 4.410024 11.310551 4.258838 27 C 4.001096 4.543242 5.167538 11.524639 4.470221 28 C 4.963496 4.962369 6.510220 12.848994 5.124935 29 C 5.550931 5.068474 7.178686 13.908862 5.573341 30 C 5.280592 4.723198 6.658419 13.740175 5.399261 31 C 4.366836 4.258931 5.336346 12.503185 4.762331 32 H 2.094521 2.144691 6.882823 10.891516 1.077437 33 H 3.224369 2.146985 6.088959 12.467964 3.140519 34 H 3.497009 5.416928 1.961617 8.143547 4.744208 35 H 5.063494 5.866857 3.314897 10.914438 6.006020 36 H 7.350768 8.954456 3.340548 7.705668 8.581726 37 H 7.624192 9.511450 4.075864 5.620153 8.857348 38 H 8.840855 10.899143 5.825710 3.483120 10.017814 39 H 7.088826 9.347478 4.861810 3.484106 8.221102 40 H 5.505241 7.690886 2.492032 5.632029 6.768502 41 H 3.954692 4.918584 4.919571 10.749640 4.542490 42 H 6.462307 5.754311 8.247162 14.916725 6.339151 43 H 6.035851 5.192061 7.413527 14.629959 6.057771 44 H 3.283719 3.899772 3.763673 10.633882 4.107066 45 H 2.618277 4.195339 2.695631 8.930985 3.814371 46 H 5.622666 7.074593 2.924648 9.531934 6.711090 47 H 6.652019 7.841443 3.442831 10.486249 7.718285 48 H 5.880077 6.795565 4.132822 11.228152 6.761244 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439160 1.547846 0.000000 14 C 4.696056 2.528904 1.560223 0.000000 15 C 5.866766 3.896899 2.549976 1.529057 0.000000 16 C 5.365710 2.892096 2.503822 1.499645 2.477763 17 C 7.054228 4.644479 4.772254 3.903893 4.682967 18 C 6.703036 4.263510 4.238442 3.656524 4.326032 19 C 10.730387 8.836036 8.881290 8.881456 9.192102 20 C 7.544399 5.242691 5.249885 4.912727 5.438194 21 C 8.531217 6.309891 6.508873 6.131031 6.725167 22 C 9.485335 7.381078 7.567868 7.321310 7.829433 23 C 9.563980 7.548676 7.585129 7.508336 7.869300 24 C 8.698421 6.686908 6.541540 6.558260 6.808991 25 C 7.652626 5.486737 5.287347 5.200094 5.508796 26 C 3.289509 2.527679 1.516853 2.516187 3.004280 27 C 4.022401 3.635818 2.525820 3.555065 3.568027 28 C 4.602939 4.770996 3.793498 4.696201 4.572143 29 C 4.614744 5.106151 4.334252 5.072557 5.081154 30 C 3.982060 4.384030 3.832056 4.406774 4.702421 31 C 3.266271 3.081950 2.546910 3.134035 3.707948 32 H 3.123128 4.454047 5.119062 6.635897 7.563723 33 H 1.077243 2.824390 3.702178 4.709045 5.898018 34 H 4.704334 2.636354 1.919526 2.479702 3.009570 35 H 4.634530 2.753615 2.157487 1.089612 2.153875 36 H 7.918870 5.584686 5.822000 4.936900 5.688643 37 H 8.707369 6.489301 6.815418 6.306794 7.009194 38 H 10.311604 8.253815 8.534809 8.253653 8.805331 39 H 9.001878 7.131213 6.870200 7.025387 7.144759 40 H 7.110207 4.980100 4.552609 4.566417 4.737459 41 H 4.530843 3.894654 2.722372 3.780401 3.654378 42 H 5.438129 6.153154 5.413603 6.115847 6.037411 43 H 4.437520 5.042203 4.676269 5.095360 5.453647 44 H 2.639339 1.086296 2.183238 2.663895 4.134571 45 H 3.272497 1.087351 2.157226 2.846411 4.213050 46 H 6.183504 4.174979 2.772047 2.157853 1.088361 47 H 6.752562 4.686185 3.498522 2.163477 1.088354 48 H 5.818315 4.236232 2.805391 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715938 6.598198 5.684343 0.000000 20 C 3.586473 2.530809 1.466033 4.218384 0.000000 21 C 4.714135 3.015064 2.496367 3.708436 1.398893 22 C 5.964670 4.392391 3.763910 2.446757 2.417182 23 C 6.305753 5.195478 4.257332 1.427018 2.791367 24 C 5.521169 4.938336 3.753446 2.446555 2.417678 25 C 4.140534 3.761284 2.479084 3.709155 1.398279 26 C 3.835224 6.192009 5.722828 10.258407 6.734904 27 C 4.828150 7.187971 6.530391 10.534595 7.363233 28 C 6.071599 8.466951 7.874991 11.877488 8.739430 29 C 6.522904 8.911621 8.507896 12.899061 9.517991 30 C 5.829130 8.135019 7.910537 12.682449 9.047153 31 C 4.500064 6.781964 6.560210 11.426557 7.714737 32 H 7.059074 8.501012 7.732366 10.104238 8.038253 33 H 5.474203 7.182817 7.017735 11.440556 8.010875 34 H 2.470604 4.214443 3.203801 7.088413 3.802998 35 H 2.117625 4.259869 4.326763 9.774130 5.691204 36 H 3.478434 1.076107 2.207416 6.598726 2.934283 37 H 4.825372 2.718526 2.721963 4.570573 2.155798 38 H 6.851482 5.050294 4.634634 2.667511 3.396655 39 H 6.157527 5.876032 4.619402 2.667716 3.397220 40 H 3.756287 4.032599 2.677010 4.580308 2.144386 41 H 4.848020 7.102748 6.268851 9.801702 6.920716 42 H 7.580100 9.971383 9.579906 13.921387 10.586448 43 H 6.474545 8.684545 8.601583 13.555201 9.809012 44 H 3.044650 4.662561 4.599630 9.535531 5.744066 45 H 2.631680 3.929750 3.455135 7.854419 4.314504 46 H 2.745162 4.782462 4.140527 8.473122 5.014433 47 H 2.699103 4.526540 4.395805 9.382143 5.560845 48 H 3.427872 5.713637 5.374993 10.150555 6.475070 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782773 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015553 9.053926 8.999726 7.885261 6.674645 27 C 8.706737 9.619107 9.369608 8.139333 7.047026 28 C 10.083722 11.000594 10.733165 9.484547 8.413119 29 C 10.820422 11.834050 11.694413 10.505355 9.356630 30 C 10.279599 11.387083 11.407794 10.316708 9.085848 31 C 8.923601 10.050470 10.126593 9.085144 7.826146 32 H 8.965292 9.528972 9.243466 8.345618 7.704824 33 H 8.978248 10.028603 10.214858 9.380551 8.252791 34 H 5.149403 6.027762 5.844304 4.703582 3.518139 35 H 6.802449 8.064190 8.377854 7.511515 6.139681 36 H 2.909872 4.235159 5.267305 5.289003 4.294261 37 H 1.080596 2.125994 3.378671 3.863241 3.393426 38 H 2.140089 1.080150 2.152042 3.399720 3.862674 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136478 1.079651 41 H 8.286556 9.087261 8.705624 7.418929 6.424050 42 H 11.894985 12.899954 12.734553 11.526086 10.397073 43 H 10.990435 12.148133 12.253616 11.212494 9.951797 44 H 6.707918 7.877692 8.206739 7.445677 6.197841 45 H 5.310347 6.355917 6.568178 5.796820 4.631040 46 H 6.362801 7.338510 7.212630 6.061674 4.841971 47 H 6.749258 7.894677 8.044669 7.084993 5.784420 48 H 7.780734 8.868351 8.852752 7.736703 6.467161 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390003 2.373276 2.711019 2.385951 1.380404 32 H 5.139041 5.138080 5.713513 6.260395 6.255933 33 H 3.393434 4.306817 4.736398 4.447849 3.557545 34 H 3.181755 3.591551 4.973207 5.854978 5.614919 35 H 2.709641 3.938198 4.876654 4.949766 4.038842 36 H 7.234992 8.256650 9.528895 9.938483 9.113447 37 H 8.326184 9.154255 10.513606 11.135684 10.472658 38 H 10.034522 10.646532 12.028926 12.830319 12.335211 39 H 8.101323 8.173140 9.470046 10.584996 10.536393 40 H 5.845892 6.097989 7.446191 8.444983 8.270412 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898798 4.197545 5.176107 5.236883 4.263341 45 H 3.443767 4.433339 5.668865 6.124765 5.451779 46 H 3.360048 3.611778 4.716676 5.485286 5.324362 47 H 3.995972 4.611114 5.522660 5.913015 5.448152 48 H 2.664148 3.038905 3.795325 4.214935 3.949906 31 32 33 34 35 31 C 0.000000 32 H 5.718172 0.000000 33 H 2.931702 4.152732 0.000000 34 H 4.416221 5.387801 5.245909 0.000000 35 H 2.804194 7.004726 4.399327 3.488918 0.000000 36 H 7.763592 9.348389 8.016945 5.250807 5.199753 37 H 9.098576 9.413968 9.050748 5.696920 6.828776 38 H 10.984053 10.350175 10.832958 7.057750 8.936615 39 H 9.377579 8.350053 9.753070 4.964118 8.038103 40 H 7.067466 7.169775 7.724883 2.691345 5.585031 41 H 3.358316 5.064839 5.006058 3.154308 4.414028 42 H 3.376734 6.944040 5.221611 6.904315 5.947109 43 H 2.129375 6.934697 3.784773 6.532455 4.530394 44 H 2.971872 5.153340 2.541462 3.533683 2.451239 45 H 4.131010 4.682107 3.705332 2.395320 3.255528 46 H 4.353275 7.438472 6.391709 2.553092 3.054028 47 H 4.500957 8.579772 6.691602 3.837535 2.508616 48 H 3.199583 7.595501 5.774699 3.652746 2.478192 36 37 38 39 40 36 H 0.000000 37 H 2.263709 0.000000 38 H 4.686252 2.449371 0.000000 39 H 6.303971 4.943486 4.291451 0.000000 40 H 4.768676 4.285771 4.942301 2.466038 0.000000 41 H 8.176002 8.844856 10.138385 7.348761 5.423021 42 H 10.993686 12.213691 13.900995 11.567018 9.466502 43 H 9.610210 11.098924 13.062580 11.485936 9.182609 44 H 5.522587 6.719303 8.685086 7.983340 5.777404 45 H 4.826386 5.502859 7.206457 6.318701 4.272460 46 H 5.800081 6.802258 8.358597 6.287232 3.970705 47 H 5.429714 6.936736 8.818388 7.499567 5.132869 48 H 6.718226 8.072457 9.857062 7.990472 5.625052 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517424 0.000000 44 H 4.657502 6.246348 4.715466 0.000000 45 H 4.478290 7.181649 6.118513 1.767102 0.000000 46 H 3.371595 6.436959 6.187939 4.651612 4.331812 47 H 4.720295 6.816463 6.074749 4.766780 4.906347 48 H 3.315855 5.104036 4.705321 4.427658 4.776915 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389122 0.0704130 0.0657429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6405079559 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6006561145 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= -0.000003 0.000018 -0.000020 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1515. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 2748 2674. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1515. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 2746 2630. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000098 0.000005633 0.000002199 2 9 0.000002917 0.000004211 0.000002008 3 9 -0.000002726 -0.000002395 -0.000001240 4 8 -0.000000996 -0.000001325 -0.000000733 5 7 0.000004754 -0.000001308 0.000000307 6 7 0.000004432 -0.000003715 -0.000001166 7 7 0.000007578 -0.000003019 -0.000000261 8 7 -0.000001432 0.000001238 0.000000253 9 7 -0.000003620 -0.000007402 -0.000003312 10 6 0.000006164 -0.000004550 -0.000000926 11 6 0.000006404 -0.000001098 0.000000423 12 6 0.000003199 0.000000730 0.000000631 13 6 0.000000168 0.000000621 0.000000326 14 6 -0.000001148 0.000003211 0.000001042 15 6 -0.000004030 0.000003373 0.000000790 16 6 -0.000000847 0.000003181 0.000001134 17 6 -0.000000359 0.000003977 0.000001476 18 6 -0.000001040 0.000001770 0.000000527 19 6 -0.000003216 -0.000005902 -0.000002634 20 6 -0.000001596 -0.000000287 -0.000000268 21 6 -0.000000922 -0.000000028 -0.000000143 22 6 -0.000001428 -0.000001900 -0.000000869 23 6 -0.000002585 -0.000004007 -0.000001880 24 6 -0.000003365 -0.000004204 -0.000002000 25 6 -0.000002966 -0.000002300 -0.000001291 26 6 0.000000160 0.000000857 0.000000371 27 6 -0.000001260 -0.000000852 -0.000000473 28 6 -0.000001243 -0.000000783 -0.000000439 29 6 -0.000000100 0.000001052 0.000000389 30 6 0.000001327 0.000002764 0.000001238 31 6 0.000001366 0.000002698 0.000001225 32 1 0.000006534 -0.000006671 -0.000001772 33 1 0.000006756 0.000000931 0.000001158 34 1 -0.000001312 -0.000001223 -0.000000547 35 1 -0.000000108 0.000004754 0.000001792 36 1 0.000000108 0.000004828 0.000001844 37 1 0.000000168 0.000001504 0.000000603 38 1 -0.000000801 -0.000001726 -0.000000739 39 1 -0.000004417 -0.000005797 -0.000002777 40 1 -0.000003492 -0.000002491 -0.000001404 41 1 -0.000002276 -0.000002260 -0.000001149 42 1 -0.000000169 0.000001071 0.000000362 43 1 0.000002439 0.000004135 0.000001899 44 1 0.000004000 0.000002357 0.000001381 45 1 0.000003075 0.000000060 0.000000431 46 1 -0.000005000 0.000001753 0.000000067 47 1 -0.000004971 0.000005021 0.000001325 48 1 -0.000004222 0.000003510 0.000000823 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007578 RMS 0.000002781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000190 RMS 0.000000047 Search for a local minimum. Step number 191 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 191 DE= 1.55D-11 DEPred=-2.13D-11 R=-7.26D-01 Trust test=-7.26D-01 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-4.82529040D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18302831D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004611 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 0.00000 0.00000 0.00000 0.00000 3.27146 R2 3.23498 -0.00000 0.00000 -0.00000 -0.00000 3.23498 R3 2.56207 -0.00000 0.00000 -0.00000 -0.00000 2.56207 R4 2.53989 -0.00000 0.00000 -0.00000 -0.00000 2.53989 R5 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R6 1.83791 0.00000 0.00000 0.00000 0.00000 1.83791 R7 2.54863 -0.00000 0.00000 -0.00000 -0.00000 2.54863 R8 2.53712 0.00000 0.00000 -0.00000 -0.00000 2.53712 R9 2.72579 -0.00000 0.00000 0.00000 0.00000 2.72579 R10 2.49241 0.00000 0.00000 0.00000 0.00000 2.49241 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49187 0.00000 0.00000 0.00000 0.00000 2.49187 R13 2.45953 0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19096 -0.00000 0.00000 0.00000 0.00000 2.19096 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05480 0.00000 0.00000 -0.00000 -0.00000 2.05480 R21 2.94839 -0.00000 0.00000 -0.00000 -0.00000 2.94839 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 -0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05907 0.00000 0.00000 0.00000 0.00000 2.05907 R26 2.05670 0.00000 0.00000 0.00000 0.00000 2.05670 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58397 0.00000 0.00000 0.00000 0.00000 2.58397 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69667 0.00000 0.00000 -0.00000 -0.00000 2.69667 R33 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R34 2.64236 -0.00000 0.00000 -0.00000 -0.00000 2.64236 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64087 0.00000 0.00000 -0.00000 -0.00000 2.64087 R40 2.61221 0.00000 0.00000 0.00000 0.00000 2.61221 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62874 0.00000 0.00000 -0.00000 -0.00000 2.62874 R44 2.62672 -0.00000 0.00000 -0.00000 -0.00000 2.62672 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85433 0.00000 0.00000 -0.00000 -0.00000 1.85433 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12737 -0.00000 0.00000 0.00000 0.00000 2.12737 A5 2.23743 0.00000 0.00000 0.00000 0.00000 2.23743 A6 1.78478 0.00000 0.00000 0.00000 0.00000 1.78478 A7 1.78531 -0.00000 0.00000 -0.00000 -0.00000 1.78531 A8 1.95806 -0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01154 -0.00000 0.00000 -0.00000 -0.00000 2.01154 A10 2.12122 0.00000 0.00000 -0.00000 -0.00000 2.12122 A11 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13894 0.00000 0.00000 0.00000 0.00000 2.13895 A14 2.21680 -0.00000 0.00000 -0.00000 -0.00000 2.21680 A15 1.97138 -0.00000 0.00000 -0.00000 -0.00000 1.97138 A16 1.87805 0.00000 0.00000 -0.00000 -0.00000 1.87805 A17 1.88557 0.00000 0.00000 0.00000 0.00000 1.88557 A18 1.93271 0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89846 -0.00000 0.00000 -0.00000 -0.00000 1.89845 A21 1.91363 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000277 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-2.465294D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902576 8.103128 6.706886 2 9 0 -1.698129 11.030782 3.033328 3 9 0 2.321036 9.169912 -0.074345 4 8 0 1.177339 8.315330 4.492179 5 7 0 1.079686 11.286607 4.980817 6 7 0 2.365410 11.070290 5.325854 7 7 0 2.158780 13.024907 4.211949 8 7 0 -0.480473 7.326294 6.511772 9 7 0 3.576965 4.014994 12.028686 10 6 0 2.968364 12.140001 4.844462 11 6 0 0.977448 12.448232 4.315454 12 6 0 0.046923 10.313775 5.240815 13 6 0 0.063491 9.133604 4.239441 14 6 0 -1.258095 8.319207 4.395840 15 6 0 -1.262420 7.089525 3.487059 16 6 0 -1.427851 7.895333 5.824283 17 6 0 -2.170525 7.374840 8.072253 18 6 0 -0.877190 7.027848 7.795469 19 6 0 2.820685 4.525156 11.313142 20 6 0 0.069110 6.385340 8.712505 21 6 0 -0.209314 6.270884 10.078624 22 6 0 0.686406 5.659975 10.934117 23 6 0 1.889790 5.153224 10.432606 24 6 0 2.181305 5.264760 9.070418 25 6 0 1.275661 5.875410 8.223231 26 6 0 0.192686 9.629688 2.811837 27 6 0 1.221285 9.171726 1.994931 28 6 0 1.317600 9.628084 0.693553 29 6 0 0.423879 10.533478 0.153341 30 6 0 -0.604499 11.000367 0.960168 31 6 0 -0.698082 10.542393 2.259020 32 1 0 4.029033 12.289363 4.960833 33 1 0 0.037762 12.824089 3.946434 34 1 0 0.992099 7.854236 5.328239 35 1 0 -2.085127 8.975001 4.125270 36 1 0 -2.727364 7.232186 8.981971 37 1 0 -1.127471 6.672782 10.482544 38 1 0 0.464574 5.578164 11.988072 39 1 0 3.110576 4.872138 8.684021 40 1 0 1.494823 5.956537 7.169176 41 1 0 1.937699 8.464916 2.381617 42 1 0 0.534341 10.864941 -0.868187 43 1 0 -1.329095 11.713551 0.596357 44 1 0 -0.907545 10.831502 5.209368 45 1 0 0.199107 9.920982 6.243256 46 1 0 -0.411952 6.452177 3.721623 47 1 0 -2.177912 6.517998 3.627581 48 1 0 -1.197604 7.387355 2.442087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849420 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647114 4.215477 4.784506 0.000000 5 N 5.382589 3.402119 5.619253 3.012771 0.000000 6 N 6.201853 4.665788 5.724994 3.113893 1.348676 7 N 7.487719 4.499047 5.767116 4.818907 2.185701 8 N 2.551103 5.225465 7.390826 2.793794 4.523494 9 N 9.328390 12.568387 13.214912 9.002779 10.430015 10 C 7.364300 5.127058 5.782311 4.237922 2.077012 11 C 6.297100 3.288118 5.641183 4.141506 1.342585 12 C 3.966847 2.903843 5.893296 2.414970 1.442428 13 C 3.993459 2.856098 4.868940 1.405029 2.493534 14 C 2.844634 3.066383 5.789338 2.437343 3.822680 15 C 3.752970 3.991142 5.463769 2.909517 5.033117 16 C 1.731180 4.206366 7.104401 2.955996 4.301152 17 C 1.711879 6.243383 9.474358 4.990956 5.951703 18 C 2.538392 6.274982 8.760768 4.097612 5.467052 19 C 8.171610 11.458541 12.308463 7.974430 9.425849 20 C 3.975452 7.546940 9.488611 4.771182 6.242529 21 C 4.688219 8.631882 10.857707 6.108267 7.266817 22 C 6.059643 9.846524 11.669529 6.985019 8.200941 23 C 6.749052 10.107827 11.256810 6.767213 8.246009 24 C 6.283985 9.205621 9.944668 5.592334 7.362136 25 C 4.971891 7.896605 8.988677 4.459106 6.311316 26 C 5.204079 2.363748 3.615427 2.349601 2.869951 27 C 6.352216 3.613493 2.343365 2.640378 3.661732 28 C 7.503036 4.066538 1.344051 4.021512 4.603035 29 C 7.740856 3.611725 2.347415 4.930862 4.929686 30 C 6.833734 2.344130 3.602713 4.781159 4.368527 31 C 5.531123 1.355791 4.055043 3.669335 3.335040 32 H 8.283747 6.172494 6.164515 4.913729 3.115215 33 H 6.209119 2.657636 5.893472 4.682455 2.125890 34 H 4.138975 4.753355 5.717078 0.972583 3.451020 35 H 2.844842 2.359733 6.090076 3.348652 4.011424 36 H 2.442387 7.132672 10.547890 6.047987 6.851365 37 H 4.410497 8.649198 11.383135 6.625299 7.511853 38 H 6.753079 10.704941 12.721989 8.011774 9.059046 39 H 7.106783 9.642762 9.787911 5.758864 7.680081 40 H 4.915148 7.283415 7.967246 3.582040 5.776755 41 H 6.501316 4.497515 2.583741 2.248332 3.931153 42 H 8.764802 4.498138 2.587584 5.970552 5.889487 43 H 7.269771 2.557575 4.499266 5.745220 5.020757 44 H 3.696855 2.323765 6.411103 3.345478 2.051449 45 H 3.624912 3.890346 6.706621 2.569305 2.057694 46 H 4.223819 4.805374 5.409684 2.567283 5.213661 47 H 3.538346 4.576958 6.401362 3.903286 5.931510 48 H 4.648416 3.724870 4.678757 3.271754 5.180286 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850047 6.687976 0.000000 9 N 9.806785 12.012125 7.606829 0.000000 10 C 1.318929 1.355934 6.151924 10.862744 0.000000 11 C 2.201379 1.318640 5.760520 11.720535 2.082932 12 C 2.440272 3.587302 3.289152 9.910148 3.467998 13 C 3.198418 4.419642 2.953938 9.960773 4.224070 14 C 4.643617 5.818287 2.463279 10.008217 5.715128 15 C 5.691116 6.889037 3.133111 10.287457 6.726766 16 C 4.971681 6.463440 1.301527 8.865655 6.189019 17 C 6.463263 8.097412 2.300812 7.744389 7.715801 18 C 5.740626 7.617312 1.376348 6.843750 7.044915 19 C 8.882211 11.095532 6.465074 1.159408 9.992572 20 C 6.220221 8.288882 2.455740 5.377792 7.515554 21 C 7.228577 9.254327 3.729591 4.819511 8.481782 22 C 7.971398 10.079566 4.867788 3.501339 9.180521 23 C 7.830505 10.036549 5.070831 2.586426 9.011422 24 C 6.910850 9.155605 4.228670 3.501590 8.108459 25 C 6.047241 8.245337 2.849239 4.820647 7.316176 26 C 3.621649 4.165735 4.410020 11.310545 4.258829 27 C 4.001077 4.543244 5.167538 11.524641 4.470209 28 C 4.963474 4.962369 6.510221 12.848998 5.124919 29 C 5.550909 5.068471 7.178685 13.908860 5.573323 30 C 5.280574 4.723193 6.658416 13.740167 5.399246 31 C 4.366821 4.258928 5.336342 12.503173 4.762320 32 H 2.094521 2.144691 6.882812 10.891468 1.077437 33 H 3.224369 2.146985 6.088947 12.467915 3.140519 34 H 3.496998 5.416926 1.961617 8.143544 4.744201 35 H 5.063489 5.866856 3.314896 10.914437 6.006017 36 H 7.350822 8.954503 3.340548 7.705671 8.581780 37 H 7.624287 9.511535 4.075871 5.620152 8.857445 38 H 8.840915 10.899193 5.825714 3.483120 10.017876 39 H 7.088699 9.347351 4.861808 3.484106 8.220965 40 H 5.505110 7.690766 2.492029 5.632028 6.768371 41 H 3.954674 4.918589 4.919572 10.749648 4.542480 42 H 6.462285 5.754307 8.247161 14.916725 6.339133 43 H 6.035834 5.192055 7.413523 14.629947 6.057756 44 H 3.283720 3.899771 3.763659 10.633847 4.107066 45 H 2.618283 4.195340 2.695614 8.930948 3.814375 46 H 5.622656 7.074593 2.924672 9.531979 6.711084 47 H 6.652012 7.841444 3.442847 10.486286 7.718282 48 H 5.880067 6.795566 4.132837 11.228188 6.761238 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439165 1.547847 0.000000 14 C 4.696058 2.528905 1.560222 0.000000 15 C 5.866769 3.896900 2.549975 1.529058 0.000000 16 C 5.365716 2.892102 2.503824 1.499645 2.477762 17 C 7.054260 4.644509 4.772266 3.903892 4.682954 18 C 6.703040 4.263515 4.238445 3.656525 4.326037 19 C 10.730345 8.836007 8.881281 8.881461 9.192133 20 C 7.544388 5.242683 5.249884 4.912730 5.438210 21 C 8.531246 6.309914 6.508889 6.131036 6.725171 22 C 9.485349 7.381089 7.567880 7.321316 7.829444 23 C 9.563946 7.548652 7.585123 7.508341 7.869327 24 C 8.698346 6.686853 6.541516 6.558262 6.809031 25 C 7.652558 5.486683 5.287321 5.200096 5.508834 26 C 3.289515 2.527678 1.516853 2.516186 3.004278 27 C 4.022409 3.635817 2.525820 3.555064 3.568024 28 C 4.602946 4.770994 3.793498 4.696200 4.572140 29 C 4.614749 5.106149 4.334252 5.072556 5.081150 30 C 3.982062 4.384028 3.832056 4.406773 4.702417 31 C 3.266274 3.081948 2.546909 3.134034 3.707944 32 H 3.123128 4.454047 5.119057 6.635893 7.563715 33 H 1.077244 2.824391 3.702188 4.709052 5.898027 34 H 4.704333 2.636348 1.919525 2.479706 3.009581 35 H 4.634530 2.753615 2.157486 1.089612 2.153875 36 H 7.918911 5.584721 5.822014 4.936899 5.688626 37 H 8.707440 6.489358 6.815451 6.306802 7.009187 38 H 10.311641 8.253843 8.534829 8.253660 8.805336 39 H 9.001767 7.131132 6.870161 7.025388 7.144810 40 H 7.110099 4.980011 4.552561 4.566417 4.737513 41 H 4.530852 3.894654 2.722372 3.780400 3.654376 42 H 5.438133 6.153151 5.413603 6.115846 6.037407 43 H 4.437520 5.042201 4.676269 5.095359 5.453643 44 H 2.639336 1.086296 2.183238 2.663896 4.134571 45 H 3.272496 1.087351 2.157227 2.846413 4.213054 46 H 6.183506 4.174980 2.772044 2.157853 1.088361 47 H 6.752565 4.686186 3.498521 2.163478 1.088354 48 H 5.818319 4.236233 2.805393 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715940 6.598200 5.684345 0.000000 20 C 3.586474 2.530809 1.466033 4.218385 0.000000 21 C 4.714137 3.015061 2.496367 3.708436 1.398893 22 C 5.964672 4.392389 3.763910 2.446757 2.417182 23 C 6.305755 5.195479 4.257333 1.427018 2.791368 24 C 5.521170 4.938339 3.753447 2.446555 2.417679 25 C 4.140534 3.761287 2.479084 3.709156 1.398278 26 C 3.835225 6.192017 5.722830 10.258402 6.734904 27 C 4.828150 7.187977 6.530394 10.534598 7.363236 28 C 6.071599 8.466956 7.874995 11.877492 8.739434 29 C 6.522904 8.911627 8.507898 12.899061 9.517993 30 C 5.829130 8.135026 7.910538 12.682442 9.047152 31 C 4.500065 6.781973 6.560211 11.426548 7.714735 32 H 7.059080 8.501058 7.732381 10.104199 8.038253 33 H 5.474209 7.182843 7.017736 11.440513 8.010861 34 H 2.470608 4.214454 3.203807 7.088411 3.803001 35 H 2.117625 4.259869 4.326762 9.774130 5.691203 36 H 3.478433 1.076107 2.207416 6.598729 2.934285 37 H 4.825377 2.718520 2.721964 4.570572 2.155799 38 H 6.851485 5.050290 4.634635 2.667511 3.396656 39 H 6.157526 5.876036 4.619403 2.667716 3.397221 40 H 3.756287 4.032605 2.677012 4.580308 2.144386 41 H 4.848020 7.102754 6.268856 9.801710 6.920722 42 H 7.580100 9.971388 9.579908 13.921388 10.586450 43 H 6.474546 8.684552 8.601584 13.555191 9.809009 44 H 3.044655 4.662590 4.599633 9.535500 5.744056 45 H 2.631688 3.929787 3.455142 7.854385 4.314493 46 H 2.745165 4.782454 4.140539 8.473165 5.014458 47 H 2.699100 4.526515 4.395806 9.382177 5.560859 48 H 3.427872 5.713625 5.374999 10.150589 6.475086 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421629 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015569 9.053939 8.999723 7.885241 6.674625 27 C 8.706755 9.619124 9.369612 8.139321 7.047012 28 C 10.083740 11.000611 10.733170 9.484538 8.413108 29 C 10.820438 11.834064 11.694414 10.505341 9.356615 30 C 10.279612 11.387093 11.407789 10.316688 9.085829 31 C 8.923614 10.050478 10.126586 9.085121 7.826123 32 H 8.965347 9.529011 9.243437 8.345528 7.704744 33 H 8.978268 10.028608 10.214823 9.380482 8.252729 34 H 5.149423 6.027777 5.844304 4.703563 3.518116 35 H 6.802451 8.064191 8.377853 7.511512 6.139678 36 H 2.909867 4.235156 5.267308 5.289009 4.294268 37 H 1.080595 2.125993 3.378670 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399719 3.862673 39 H 3.863039 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286577 9.087281 8.705632 7.418922 6.424040 42 H 11.895001 12.899968 12.734555 11.526075 10.397060 43 H 10.990447 12.148140 12.253608 11.212472 9.951777 44 H 6.707937 7.877698 8.206713 7.445624 6.197791 45 H 5.310374 6.355928 6.568149 5.796755 4.630975 46 H 6.362813 7.338531 7.212669 6.061728 4.842022 47 H 6.749251 7.894681 8.044698 7.085044 5.784469 48 H 7.780741 8.868366 8.852782 7.736744 6.467198 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390002 2.373277 2.711019 2.385951 1.380404 32 H 5.139028 5.138062 5.713489 6.260371 6.255914 33 H 3.393451 4.306837 4.736420 4.447869 3.557562 34 H 3.181755 3.591552 4.973208 5.854978 5.614919 35 H 2.709641 3.938198 4.876654 4.949766 4.038842 36 H 7.235002 8.256657 9.528900 9.938489 9.113456 37 H 8.326215 9.154286 10.513636 11.135713 10.472686 38 H 10.034543 10.646557 12.028951 12.830341 12.335229 39 H 8.101290 8.173115 9.470025 10.584971 10.536360 40 H 5.845853 6.097957 7.446164 8.444954 8.270379 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140641 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898797 4.197545 5.176106 5.236881 4.263339 45 H 3.443766 4.433339 5.668864 6.124764 5.451777 46 H 3.360040 3.611769 4.716666 5.485277 5.324354 47 H 3.995971 4.611113 5.522659 5.913014 5.448152 48 H 2.664147 3.038907 3.795324 4.214932 3.949901 31 32 33 34 35 31 C 0.000000 32 H 5.718157 0.000000 33 H 2.931718 4.152732 0.000000 34 H 4.416220 5.387792 5.245911 0.000000 35 H 2.804193 7.004721 4.399332 3.488920 0.000000 36 H 7.763603 9.348448 8.016978 5.250820 5.199751 37 H 9.098605 9.414075 9.050806 5.696953 6.828781 38 H 10.984070 10.350248 10.832984 7.057774 8.936617 39 H 9.377543 8.349905 9.752971 4.964084 8.038098 40 H 7.067428 7.169636 7.724789 2.691290 5.585027 41 H 3.358316 5.064823 5.006077 3.154310 4.414028 42 H 3.376734 6.944014 5.221631 6.904316 5.947109 43 H 2.129375 6.934677 3.784787 6.532454 4.530395 44 H 2.971870 5.153341 2.541458 3.533679 2.451238 45 H 4.131009 4.682112 3.705328 2.395315 3.255528 46 H 4.353268 7.438463 6.391717 2.553105 3.054028 47 H 4.500956 8.579765 6.691611 3.837543 2.508618 48 H 3.199578 7.595492 5.774710 3.652759 2.478190 36 37 38 39 40 36 H 0.000000 37 H 2.263694 0.000000 38 H 4.686246 2.449369 0.000000 39 H 6.303978 4.943485 4.291451 0.000000 40 H 4.768686 4.285772 4.942301 2.466036 0.000000 41 H 8.176008 8.844888 10.138413 7.348741 5.422991 42 H 10.993691 12.213719 13.901017 11.566994 9.466476 43 H 9.610220 11.098951 13.062596 11.485901 9.182575 44 H 5.522622 6.719353 8.685108 7.983265 5.777326 45 H 4.826429 5.502925 7.206487 6.318609 4.272357 46 H 5.800070 6.802257 8.358611 6.287298 3.970777 47 H 5.429682 6.936707 8.818380 7.499636 5.132944 48 H 6.718209 8.072453 9.857071 7.990524 5.625102 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657502 6.246346 4.715463 0.000000 45 H 4.478291 7.181648 6.118511 1.767101 0.000000 46 H 3.371586 6.436949 6.187932 4.651612 4.331816 47 H 4.720293 6.816463 6.074750 4.766781 4.906350 48 H 3.315858 5.104033 4.705315 4.427656 4.776919 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389119 0.0704133 0.0657428 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6404903451 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6006385069 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1665. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 2938 2486. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1665. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3090 1658. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000123 0.000005673 0.000002171 2 9 0.000002850 0.000004343 0.000001987 3 9 -0.000002710 -0.000002389 -0.000001276 4 8 -0.000001143 -0.000001325 -0.000000535 5 7 0.000004701 -0.000001193 -0.000000135 6 7 0.000004729 -0.000003659 -0.000000497 7 7 0.000007117 -0.000003087 -0.000000240 8 7 -0.000001469 0.000001276 0.000000377 9 7 -0.000003644 -0.000007451 -0.000003298 10 6 0.000006235 -0.000004873 -0.000001209 11 6 0.000006382 -0.000000727 0.000000421 12 6 0.000003050 0.000000407 0.000000584 13 6 0.000000361 0.000000932 0.000000321 14 6 -0.000001102 0.000003107 0.000001119 15 6 -0.000004013 0.000003372 0.000000818 16 6 -0.000000968 0.000003114 0.000001058 17 6 -0.000000150 0.000004028 0.000001540 18 6 -0.000001150 0.000001601 0.000000512 19 6 -0.000003170 -0.000005865 -0.000002667 20 6 -0.000001661 -0.000000203 -0.000000319 21 6 -0.000000816 -0.000000062 -0.000000123 22 6 -0.000001361 -0.000001852 -0.000000919 23 6 -0.000002767 -0.000003933 -0.000001840 24 6 -0.000003490 -0.000004196 -0.000002097 25 6 -0.000002850 -0.000002397 -0.000001227 26 6 0.000000156 0.000000868 0.000000314 27 6 -0.000001258 -0.000000832 -0.000000479 28 6 -0.000001436 -0.000000670 -0.000000442 29 6 -0.000000024 0.000001023 0.000000391 30 6 0.000001404 0.000002709 0.000001213 31 6 0.000001531 0.000002523 0.000001136 32 1 0.000006571 -0.000006645 -0.000001738 33 1 0.000006883 0.000000833 0.000001208 34 1 -0.000001327 -0.000001126 -0.000000687 35 1 -0.000000120 0.000004717 0.000001828 36 1 0.000000129 0.000004806 0.000001895 37 1 0.000000135 0.000001590 0.000000625 38 1 -0.000000786 -0.000001700 -0.000000772 39 1 -0.000004418 -0.000005839 -0.000002787 40 1 -0.000003507 -0.000002537 -0.000001391 41 1 -0.000002284 -0.000002224 -0.000001140 42 1 -0.000000175 0.000001055 0.000000413 43 1 0.000002393 0.000004161 0.000001888 44 1 0.000004108 0.000002307 0.000001414 45 1 0.000003156 0.000000083 0.000000393 46 1 -0.000005048 0.000001769 0.000000051 47 1 -0.000004967 0.000005017 0.000001314 48 1 -0.000004200 0.000003468 0.000000826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007451 RMS 0.000002783 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 0.000000051 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= -3.18D-12 DEPred=-2.47D-11 R= 1.29D-01 Trust test= 1.29D-01 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-5.70038245D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18302825D-03 Quartic linear search produced a step of -0.44844. Iteration 1 RMS(Cart)= 0.00002054 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 -0.00000 -0.00000 0.00000 -0.00000 3.27146 R2 3.23498 0.00000 0.00000 0.00000 0.00000 3.23498 R3 2.56207 0.00000 0.00000 0.00000 0.00000 2.56207 R4 2.53989 0.00000 0.00000 0.00000 0.00000 2.53989 R5 2.65512 -0.00000 -0.00000 -0.00000 -0.00000 2.65512 R6 1.83791 -0.00000 -0.00000 -0.00000 -0.00000 1.83791 R7 2.54863 0.00000 0.00000 0.00000 0.00000 2.54863 R8 2.53712 -0.00000 0.00000 0.00000 0.00000 2.53712 R9 2.72579 0.00000 -0.00000 0.00000 0.00000 2.72579 R10 2.49241 -0.00000 -0.00000 0.00000 -0.00000 2.49241 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49187 -0.00000 -0.00000 -0.00000 -0.00000 2.49187 R13 2.45953 0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60092 -0.00000 -0.00000 -0.00000 -0.00000 2.60092 R15 2.19096 0.00000 -0.00000 0.00000 -0.00000 2.19096 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03570 -0.00000 -0.00000 -0.00000 -0.00000 2.03570 R18 2.92501 -0.00000 -0.00000 0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 -0.00000 -0.00000 -0.00000 2.05280 R20 2.05480 -0.00000 0.00000 0.00000 0.00000 2.05480 R21 2.94839 0.00000 0.00000 0.00000 0.00000 2.94839 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 -0.00000 0.00000 -0.00000 2.88950 R24 2.83392 0.00000 -0.00000 0.00000 -0.00000 2.83392 R25 2.05907 -0.00000 -0.00000 -0.00000 -0.00000 2.05907 R26 2.05670 -0.00000 -0.00000 -0.00000 -0.00000 2.05670 R27 2.05669 -0.00000 -0.00000 0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 0.00000 2.05700 R29 2.58397 -0.00000 -0.00000 -0.00000 -0.00000 2.58397 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 -0.00000 -0.00000 -0.00000 -0.00000 2.77040 R32 2.69667 0.00000 0.00000 0.00000 0.00000 2.69667 R33 2.64352 -0.00000 -0.00000 -0.00000 -0.00000 2.64352 R34 2.64236 0.00000 0.00000 -0.00000 0.00000 2.64236 R35 2.60987 -0.00000 0.00000 -0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64321 -0.00000 -0.00000 -0.00000 -0.00000 2.64321 R38 2.04119 -0.00000 -0.00000 -0.00000 -0.00000 2.04119 R39 2.64087 0.00000 0.00000 0.00000 0.00000 2.64087 R40 2.61221 -0.00000 -0.00000 -0.00000 -0.00000 2.61221 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 0.00000 2.04024 R43 2.62874 -0.00000 0.00000 -0.00000 0.00000 2.62874 R44 2.62672 0.00000 0.00000 -0.00000 0.00000 2.62672 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 -0.00000 -0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 -0.00000 -0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 -0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 -0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 -0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85433 -0.00000 0.00000 -0.00000 0.00000 1.85433 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12737 0.00000 -0.00000 0.00000 -0.00000 2.12737 A5 2.23743 -0.00000 -0.00000 -0.00000 -0.00000 2.23743 A6 1.78478 -0.00000 -0.00000 -0.00000 -0.00000 1.78478 A7 1.78531 0.00000 0.00000 0.00000 0.00000 1.78531 A8 1.95806 0.00000 -0.00000 0.00000 -0.00000 1.95806 A9 2.01154 0.00000 0.00000 0.00000 0.00000 2.01154 A10 2.12122 -0.00000 0.00000 -0.00000 0.00000 2.12122 A11 2.15040 -0.00000 -0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 -0.00000 -0.00000 -0.00000 -0.00000 1.92736 A13 2.13895 -0.00000 -0.00000 0.00000 -0.00000 2.13894 A14 2.21680 0.00000 0.00000 0.00000 0.00000 2.21680 A15 1.97138 0.00000 0.00000 0.00000 0.00000 1.97138 A16 1.87805 -0.00000 0.00000 -0.00000 0.00000 1.87805 A17 1.88557 -0.00000 -0.00000 0.00000 -0.00000 1.88557 A18 1.93271 -0.00000 0.00000 -0.00000 0.00000 1.93271 A19 1.89600 0.00000 -0.00000 0.00000 -0.00000 1.89600 A20 1.89845 0.00000 0.00000 -0.00000 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-0.00000 0.00000 -0.00000 0.00536 D101 3.13376 0.00000 -0.00000 0.00000 -0.00000 3.13376 D102 -0.00917 -0.00000 -0.00000 0.00000 -0.00000 -0.00917 D103 -0.00150 -0.00000 -0.00000 -0.00000 -0.00000 -0.00150 D104 3.13876 -0.00000 -0.00000 -0.00000 -0.00000 3.13875 D105 0.02865 0.00000 0.00000 -0.00000 0.00000 0.02865 D106 -3.13394 -0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11940 0.00000 0.00000 0.00000 0.00000 -3.11940 D108 0.00120 0.00000 -0.00000 0.00000 0.00000 0.00120 D109 3.14133 -0.00000 0.00000 -0.00000 0.00000 3.14133 D110 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D111 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D112 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D113 -3.13827 0.00000 -0.00000 0.00000 0.00000 -3.13827 D114 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D115 0.00435 -0.00000 -0.00000 0.00000 -0.00000 0.00435 D116 -3.14157 -0.00000 -0.00000 -0.00000 -0.00000 -3.14157 D117 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D118 3.13423 -0.00000 0.00000 -0.00000 -0.00000 3.13423 D119 3.14144 0.00000 -0.00000 0.00000 0.00000 3.14144 D120 -0.00298 -0.00000 -0.00000 -0.00000 -0.00000 -0.00298 D121 3.12265 -0.00000 -0.00000 -0.00000 -0.00000 3.12265 D122 0.00187 -0.00000 0.00000 -0.00000 0.00000 0.00187 D123 -0.01617 -0.00000 -0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13695 0.00000 0.00000 -0.00000 0.00000 -3.13695 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.856764D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902567 8.103146 6.706892 2 9 0 -1.698133 11.030774 3.033321 3 9 0 2.321049 9.169918 -0.074338 4 8 0 1.177343 8.315338 4.492185 5 7 0 1.079674 11.286615 4.980818 6 7 0 2.365397 11.070308 5.325864 7 7 0 2.158761 13.024919 4.211950 8 7 0 -0.480472 7.326289 6.511770 9 7 0 3.576956 4.014966 12.028676 10 6 0 2.968348 12.140020 4.844470 11 6 0 0.977432 12.448238 4.315451 12 6 0 0.046916 10.313778 5.240814 13 6 0 0.063492 9.133606 4.239442 14 6 0 -1.258092 8.319204 4.395838 15 6 0 -1.262408 7.089519 3.487062 16 6 0 -1.427848 7.895334 5.824282 17 6 0 -2.170516 7.374858 8.072259 18 6 0 -0.877185 7.027853 7.795470 19 6 0 2.820679 4.525135 11.313135 20 6 0 0.069112 6.385340 8.712504 21 6 0 -0.209297 6.270911 10.078628 22 6 0 0.686421 5.659995 10.934119 23 6 0 1.889787 5.153210 10.432601 24 6 0 2.181287 5.264719 9.070407 25 6 0 1.275646 5.875377 8.223223 26 6 0 0.192689 9.629688 2.811837 27 6 0 1.221292 9.171730 1.994935 28 6 0 1.317608 9.628086 0.693556 29 6 0 0.423885 10.533475 0.153340 30 6 0 -0.604498 11.000361 0.960163 31 6 0 -0.698083 10.542388 2.259016 32 1 0 4.029015 12.289389 4.960847 33 1 0 0.037746 12.824087 3.946424 34 1 0 0.992101 7.854241 5.328242 35 1 0 -2.085125 8.974993 4.125265 36 1 0 -2.727352 7.232212 8.981980 37 1 0 -1.127440 6.672836 10.482554 38 1 0 0.464600 5.578205 11.988079 39 1 0 3.110545 4.872072 8.684005 40 1 0 1.494796 5.956484 7.169164 41 1 0 1.937708 8.464924 2.381624 42 1 0 0.534348 10.864937 -0.868189 43 1 0 -1.329096 11.713540 0.596349 44 1 0 -0.907555 10.831500 5.209365 45 1 0 0.199099 9.920987 6.243255 46 1 0 -0.411939 6.452174 3.721631 47 1 0 -2.177899 6.517989 3.627582 48 1 0 -1.197588 7.387345 2.442089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849412 0.000000 3 F 8.626080 5.410560 0.000000 4 O 4.647109 4.215477 4.784506 0.000000 5 N 5.382570 3.402119 5.619254 3.012771 0.000000 6 N 6.201834 4.665790 5.725000 3.113897 1.348677 7 N 7.487699 4.499046 5.767117 4.818907 2.185701 8 N 2.551103 5.225468 7.390826 2.793795 4.523499 9 N 9.328389 12.568395 13.214908 9.002780 10.430034 10 C 7.364279 5.127059 5.782315 4.237923 2.077012 11 C 6.297079 3.288117 5.641182 4.141504 1.342585 12 C 3.966829 2.903844 5.893297 2.414969 1.442428 13 C 3.993452 2.856098 4.868940 1.405029 2.493534 14 C 2.844635 3.066383 5.789339 2.437343 3.822680 15 C 3.752981 3.991144 5.463771 2.909517 5.033117 16 C 1.731180 4.206365 7.104401 2.955995 4.301150 17 C 1.711879 6.243378 9.474357 4.990952 5.951688 18 C 2.538391 6.274982 8.760766 4.097609 5.467049 19 C 8.171609 11.458548 12.308459 7.974431 9.425866 20 C 3.975452 7.546942 9.488608 4.771181 6.242533 21 C 4.688219 8.631877 10.857699 6.108257 7.266802 22 C 6.059643 9.846522 11.669520 6.985010 8.200933 23 C 6.749051 10.107833 11.256807 6.767213 8.246022 24 C 6.283983 9.205635 9.944671 5.592343 7.362168 25 C 4.971889 7.896618 8.988681 4.459116 6.311346 26 C 5.204074 2.363748 3.615427 2.349602 2.869952 27 C 6.352214 3.613493 2.343365 2.640378 3.661733 28 C 7.503035 4.066538 1.344051 4.021513 4.603036 29 C 7.740854 3.611724 2.347415 4.930862 4.929688 30 C 6.833730 2.344130 3.602713 4.781159 4.368529 31 C 5.531117 1.355791 4.055043 3.669335 3.335041 32 H 8.283727 6.172495 6.164522 4.913731 3.115215 33 H 6.209099 2.657632 5.893467 4.682452 2.125889 34 H 4.138970 4.753356 5.717078 0.972583 3.451023 35 H 2.844841 2.359734 6.090077 3.348653 4.011424 36 H 2.442387 7.132666 10.547889 6.047981 6.851345 37 H 4.410498 8.649185 11.383122 6.625282 7.511818 38 H 6.753080 10.704935 12.721977 8.011762 9.059027 39 H 7.106781 9.642782 9.787919 5.758881 7.680130 40 H 4.915146 7.283435 7.967256 3.582064 5.776805 41 H 6.501315 4.497515 2.583741 2.248332 3.931154 42 H 8.764800 4.498138 2.587584 5.970553 5.889488 43 H 7.269766 2.557575 4.499266 5.745220 5.020758 44 H 3.696834 2.323767 6.411104 3.345478 2.051449 45 H 3.624892 3.890347 6.706621 2.569303 2.057693 46 H 4.223828 4.805377 5.409689 2.567285 5.213663 47 H 3.538363 4.576958 6.401364 3.903287 5.931511 48 H 4.648427 3.724872 4.678758 3.271752 5.180287 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850053 6.687982 0.000000 9 N 9.806805 12.012149 7.606829 0.000000 10 C 1.318929 1.355934 6.151930 10.862768 0.000000 11 C 2.201379 1.318640 5.760526 11.720556 2.082932 12 C 2.440272 3.587302 3.289157 9.910161 3.467998 13 C 3.198421 4.419641 2.953940 9.960777 4.224071 14 C 4.643618 5.818286 2.463278 10.008215 5.715129 15 C 5.691119 6.889037 3.133104 10.287444 6.726768 16 C 4.971679 6.463438 1.301527 8.865654 6.189017 17 C 6.463246 8.097396 2.300812 7.744389 7.715783 18 C 5.740622 7.617308 1.376348 6.843749 7.044911 19 C 8.882229 11.095552 6.465073 1.159408 9.992592 20 C 6.220224 8.288886 2.455740 5.377792 7.515557 21 C 7.228557 9.254309 3.729590 4.819511 8.481762 22 C 7.971385 10.079556 4.867787 3.501339 9.180509 23 C 7.830518 10.036565 5.070830 2.586426 9.011438 24 C 6.910887 9.155644 4.228671 3.501590 8.108500 25 C 6.047277 8.245371 2.849240 4.820646 7.316212 26 C 3.621654 4.165735 4.410022 11.310548 4.258831 27 C 4.001082 4.543244 5.167538 11.524641 4.470212 28 C 4.963480 4.962369 6.510221 12.848997 5.124923 29 C 5.550915 5.068472 7.178685 13.908861 5.573327 30 C 5.280579 4.723193 6.658417 13.740170 5.399249 31 C 4.366825 4.258928 5.336343 12.503178 4.762322 32 H 2.094521 2.144691 6.882818 10.891494 1.077437 33 H 3.224369 2.146985 6.088951 12.467936 3.140519 34 H 3.497004 5.416928 1.961617 8.143545 4.744205 35 H 5.063490 5.866855 3.314897 10.914437 6.006017 36 H 7.350800 8.954482 3.340548 7.705669 8.581758 37 H 7.624246 9.511496 4.075868 5.620152 8.857403 38 H 8.840890 10.899170 5.825712 3.483120 10.017850 39 H 7.088758 9.347410 4.861809 3.484106 8.221029 40 H 5.505170 7.690822 2.492030 5.632028 6.768432 41 H 3.954679 4.918588 4.919572 10.749646 4.542483 42 H 6.462291 5.754307 8.247161 14.916725 6.339137 43 H 6.035838 5.192055 7.413524 14.629952 6.057759 44 H 3.283720 3.899771 3.763663 10.633860 4.107066 45 H 2.618281 4.195339 2.695621 8.930963 3.814374 46 H 5.622661 7.074594 2.924662 9.531961 6.711087 47 H 6.652015 7.841443 3.442840 10.486271 7.718283 48 H 5.880071 6.795566 4.132831 11.228174 6.761240 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439164 1.547847 0.000000 14 C 4.696057 2.528904 1.560222 0.000000 15 C 5.866769 3.896899 2.549975 1.529057 0.000000 16 C 5.365713 2.892099 2.503823 1.499645 2.477762 17 C 7.054245 4.644495 4.772261 3.903892 4.682960 18 C 6.703037 4.263512 4.238444 3.656525 4.326035 19 C 10.730363 8.836019 8.881285 8.881459 9.192121 20 C 7.544392 5.242686 5.249884 4.912728 5.438204 21 C 8.531231 6.309902 6.508882 6.131034 6.725170 22 C 9.485341 7.381083 7.567874 7.321314 7.829440 23 C 9.563961 7.548661 7.585125 7.508339 7.869316 24 C 8.698380 6.686877 6.541527 6.558261 6.809014 25 C 7.652589 5.486706 5.287333 5.200095 5.508819 26 C 3.289513 2.527678 1.516853 2.516186 3.004279 27 C 4.022407 3.635817 2.525820 3.555065 3.568026 28 C 4.602944 4.770995 3.793498 4.696200 4.572142 29 C 4.614748 5.106150 4.334252 5.072557 5.081153 30 C 3.982061 4.384029 3.832056 4.406774 4.702419 31 C 3.266272 3.081948 2.546910 3.134034 3.707946 32 H 3.123128 4.454047 5.119059 6.635895 7.563719 33 H 1.077244 2.824390 3.702185 4.709049 5.898024 34 H 4.704335 2.636350 1.919525 2.479704 3.009577 35 H 4.634529 2.753615 2.157486 1.089612 2.153875 36 H 7.918892 5.584706 5.822008 4.936899 5.688634 37 H 8.707406 6.489331 6.815436 6.306798 7.009191 38 H 10.311623 8.253829 8.534819 8.253657 8.805334 39 H 9.001818 7.131168 6.870178 7.025388 7.144789 40 H 7.110148 4.980051 4.552583 4.566417 4.737491 41 H 4.530850 3.894654 2.722372 3.780401 3.654378 42 H 5.438132 6.153152 5.413603 6.115846 6.037410 43 H 4.437519 5.042202 4.676269 5.095359 5.453645 44 H 2.639337 1.086296 2.183238 2.663895 4.134570 45 H 3.272496 1.087351 2.157227 2.846412 4.213053 46 H 6.183506 4.174979 2.772046 2.157853 1.088361 47 H 6.752564 4.686185 3.498521 2.163478 1.088354 48 H 5.818318 4.236232 2.805392 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715939 6.598199 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714136 3.015062 2.496367 3.708436 1.398893 22 C 5.964671 4.392390 3.763910 2.446757 2.417182 23 C 6.305755 5.195478 4.257332 1.427018 2.791368 24 C 5.521170 4.938338 3.753446 2.446555 2.417678 25 C 4.140534 3.761286 2.479084 3.709156 1.398279 26 C 3.835225 6.192014 5.722829 10.258404 6.734904 27 C 4.828150 7.187975 6.530393 10.534597 7.363235 28 C 6.071599 8.466954 7.874993 11.877491 8.739432 29 C 6.522905 8.911624 8.507897 12.899061 9.517992 30 C 5.829130 8.135023 7.910537 12.682445 9.047152 31 C 4.500064 6.781969 6.560210 11.426552 7.714736 32 H 7.059079 8.501040 7.732377 10.104220 8.038256 33 H 5.474206 7.182829 7.017734 11.440531 8.010866 34 H 2.470607 4.214450 3.203804 7.088412 3.803000 35 H 2.117625 4.259869 4.326763 9.774130 5.691204 36 H 3.478433 1.076107 2.207416 6.598727 2.934284 37 H 4.825375 2.718523 2.721963 4.570572 2.155799 38 H 6.851484 5.050292 4.634634 2.667511 3.396655 39 H 6.157527 5.876034 4.619403 2.667716 3.397221 40 H 3.756287 4.032602 2.677011 4.580308 2.144386 41 H 4.848020 7.102752 6.268854 9.801707 6.920720 42 H 7.580100 9.971386 9.579907 13.921388 10.586449 43 H 6.474546 8.684549 8.601583 13.555195 9.809010 44 H 3.044652 4.662575 4.599630 9.535511 5.744058 45 H 2.631685 3.929771 3.455138 7.854398 4.314497 46 H 2.745164 4.782458 4.140535 8.473148 5.014448 47 H 2.699101 4.526526 4.395806 9.382163 5.560853 48 H 3.427872 5.713630 5.374997 10.150575 6.475080 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015562 9.053933 8.999724 7.885250 6.674634 27 C 8.706747 9.619116 9.369611 8.139327 7.047019 28 C 10.083732 11.000604 10.733168 9.484543 8.413113 29 C 10.820430 11.834058 11.694414 10.505348 9.356622 30 C 10.279606 11.387088 11.407791 10.316697 9.085837 31 C 8.923607 10.050474 10.126589 9.085131 7.826133 32 H 8.965325 9.528997 9.243454 8.345572 7.704783 33 H 8.978256 10.028603 10.214837 9.380512 8.252756 34 H 5.149414 6.027770 5.844304 4.703572 3.518127 35 H 6.802450 8.064190 8.377853 7.511513 6.139679 36 H 2.909869 4.235157 5.267307 5.289006 4.294265 37 H 1.080595 2.125993 3.378670 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399719 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286568 9.087273 8.705629 7.418926 6.424045 42 H 11.894994 12.899962 12.734555 11.526080 10.397067 43 H 10.990441 12.148136 12.253612 11.212482 9.951786 44 H 6.707926 7.877692 8.206722 7.445646 6.197811 45 H 5.310360 6.355921 6.568161 5.796782 4.631002 46 H 6.362809 7.338524 7.212653 6.061706 4.842001 47 H 6.749255 7.894680 8.044686 7.085022 5.784448 48 H 7.780738 8.868360 8.852770 7.736727 6.467183 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390002 2.373276 2.711019 2.385951 1.380404 32 H 5.139032 5.138067 5.713495 6.260377 6.255918 33 H 3.393446 4.306832 4.736414 4.447864 3.557557 34 H 3.181755 3.591552 4.973208 5.854978 5.614919 35 H 2.709641 3.938199 4.876654 4.949766 4.038842 36 H 7.234998 8.256654 9.528898 9.938486 9.113452 37 H 8.326200 9.154272 10.513622 11.135699 10.472673 38 H 10.034533 10.646546 12.028940 12.830331 12.335221 39 H 8.101305 8.173127 9.470035 10.584983 10.536375 40 H 5.845871 6.097972 7.446177 8.444968 8.270394 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898797 4.197545 5.176107 5.236882 4.263341 45 H 3.443766 4.433339 5.668864 6.124764 5.451778 46 H 3.360044 3.611774 4.716671 5.485281 5.324357 47 H 3.995972 4.611114 5.522660 5.913015 5.448152 48 H 2.664148 3.038907 3.795326 4.214934 3.949903 31 32 33 34 35 31 C 0.000000 32 H 5.718160 0.000000 33 H 2.931713 4.152732 0.000000 34 H 4.416221 5.387797 5.245911 0.000000 35 H 2.804194 7.004722 4.399329 3.488919 0.000000 36 H 7.763598 9.348425 8.016961 5.250815 5.199752 37 H 9.098591 9.414030 9.050776 5.696938 6.828778 38 H 10.984062 10.350219 10.832969 7.057763 8.936616 39 H 9.377559 8.349975 9.753016 4.964099 8.038100 40 H 7.067446 7.169701 7.724831 2.691315 5.585029 41 H 3.358316 5.064828 5.006072 3.154309 4.414028 42 H 3.376734 6.944020 5.221626 6.904316 5.947109 43 H 2.129375 6.934681 3.784782 6.532455 4.530395 44 H 2.971872 5.153341 2.541459 3.533680 2.451237 45 H 4.131009 4.682110 3.705329 2.395316 3.255529 46 H 4.353271 7.438467 6.391715 2.553100 3.054028 47 H 4.500957 8.579768 6.691607 3.837540 2.508617 48 H 3.199581 7.595495 5.774706 3.652754 2.478191 36 37 38 39 40 36 H 0.000000 37 H 2.263701 0.000000 38 H 4.686249 2.449370 0.000000 39 H 6.303975 4.943485 4.291451 0.000000 40 H 4.768681 4.285771 4.942301 2.466037 0.000000 41 H 8.176006 8.844874 10.138401 7.348751 5.423005 42 H 10.993689 12.213706 13.901007 11.567006 9.466489 43 H 9.610215 11.098938 13.062588 11.485917 9.182590 44 H 5.522605 6.719328 8.685096 7.983297 5.777360 45 H 4.826411 5.502894 7.206472 6.318648 4.272402 46 H 5.800075 6.802258 8.358607 6.287271 3.970747 47 H 5.429696 6.936720 8.818385 7.499607 5.132911 48 H 6.718216 8.072455 9.857068 7.990503 5.625081 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657502 6.246347 4.715465 0.000000 45 H 4.478290 7.181648 6.118512 1.767101 0.000000 46 H 3.371590 6.436954 6.187935 4.651611 4.331815 47 H 4.720295 6.816464 6.074750 4.766780 4.906349 48 H 3.315858 5.104035 4.705317 4.427656 4.776918 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389121 0.0704131 0.0657429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6405105010 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6006586609 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= 0.000002 0.000008 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3161. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 2938 2486. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3161. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2191 1115. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000109 0.000005661 0.000002212 2 9 0.000002896 0.000004268 0.000001997 3 9 -0.000002731 -0.000002389 -0.000001249 4 8 -0.000001045 -0.000001320 -0.000000650 5 7 0.000004758 -0.000001325 0.000000146 6 7 0.000004513 -0.000003668 -0.000000925 7 7 0.000007483 -0.000003081 -0.000000297 8 7 -0.000001444 0.000001263 0.000000274 9 7 -0.000003640 -0.000007414 -0.000003315 10 6 0.000006165 -0.000004639 -0.000001005 11 6 0.000006375 -0.000000947 0.000000467 12 6 0.000003159 0.000000626 0.000000604 13 6 0.000000230 0.000000743 0.000000339 14 6 -0.000001132 0.000003164 0.000001072 15 6 -0.000004011 0.000003393 0.000000817 16 6 -0.000000865 0.000003129 0.000001132 17 6 -0.000000334 0.000004006 0.000001503 18 6 -0.000001082 0.000001719 0.000000471 19 6 -0.000003232 -0.000005862 -0.000002683 20 6 -0.000001608 -0.000000268 -0.000000265 21 6 -0.000000892 -0.000000036 -0.000000106 22 6 -0.000001366 -0.000001903 -0.000000908 23 6 -0.000002629 -0.000003995 -0.000001846 24 6 -0.000003425 -0.000004196 -0.000001994 25 6 -0.000002889 -0.000002360 -0.000001282 26 6 0.000000172 0.000000842 0.000000359 27 6 -0.000001236 -0.000000860 -0.000000490 28 6 -0.000001307 -0.000000750 -0.000000445 29 6 -0.000000067 0.000001045 0.000000385 30 6 0.000001358 0.000002747 0.000001218 31 6 0.000001385 0.000002658 0.000001190 32 1 0.000006541 -0.000006662 -0.000001763 33 1 0.000006776 0.000000906 0.000001167 34 1 -0.000001333 -0.000001183 -0.000000617 35 1 -0.000000121 0.000004732 0.000001800 36 1 0.000000118 0.000004811 0.000001867 37 1 0.000000151 0.000001537 0.000000609 38 1 -0.000000803 -0.000001718 -0.000000752 39 1 -0.000004419 -0.000005803 -0.000002783 40 1 -0.000003500 -0.000002501 -0.000001397 41 1 -0.000002283 -0.000002243 -0.000001144 42 1 -0.000000170 0.000001063 0.000000381 43 1 0.000002422 0.000004144 0.000001898 44 1 0.000004035 0.000002342 0.000001400 45 1 0.000003114 0.000000058 0.000000411 46 1 -0.000005017 0.000001755 0.000000063 47 1 -0.000004971 0.000005020 0.000001318 48 1 -0.000004208 0.000003492 0.000000815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007483 RMS 0.000002781 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 0.000000019 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= -3.77D-11 DEPred=-1.86D-11 R= 2.03D+00 Trust test= 2.03D+00 RLast= 5.39D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-6.73071317D-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= 2.18302829D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001444 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 0.00000 0.00000 0.00000 0.00000 3.27146 R2 3.23498 -0.00000 0.00000 -0.00000 -0.00000 3.23498 R3 2.56207 -0.00000 0.00000 -0.00000 -0.00000 2.56207 R4 2.53989 -0.00000 0.00000 -0.00000 -0.00000 2.53989 R5 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R6 1.83791 0.00000 0.00000 -0.00000 -0.00000 1.83791 R7 2.54863 -0.00000 0.00000 -0.00000 -0.00000 2.54863 R8 2.53712 0.00000 0.00000 -0.00000 -0.00000 2.53712 R9 2.72579 -0.00000 0.00000 -0.00000 -0.00000 2.72579 R10 2.49241 -0.00000 0.00000 -0.00000 -0.00000 2.49241 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49187 0.00000 0.00000 0.00000 0.00000 2.49187 R13 2.45953 -0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19096 -0.00000 0.00000 0.00000 0.00000 2.19096 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05480 0.00000 0.00000 -0.00000 -0.00000 2.05480 R21 2.94839 -0.00000 0.00000 -0.00000 -0.00000 2.94839 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05907 0.00000 0.00000 0.00000 0.00000 2.05907 R26 2.05670 0.00000 0.00000 0.00000 0.00000 2.05670 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58397 0.00000 0.00000 0.00000 0.00000 2.58397 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69667 -0.00000 0.00000 -0.00000 -0.00000 2.69667 R33 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R34 2.64236 0.00000 0.00000 0.00000 0.00000 2.64236 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64087 -0.00000 0.00000 -0.00000 -0.00000 2.64087 R40 2.61221 0.00000 0.00000 0.00000 0.00000 2.61221 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62874 0.00000 0.00000 0.00000 0.00000 2.62874 R44 2.62672 0.00000 0.00000 0.00000 0.00000 2.62672 R45 2.61242 -0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 -0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85433 -0.00000 0.00000 -0.00000 -0.00000 1.85433 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12737 -0.00000 0.00000 -0.00000 -0.00000 2.12737 A5 2.23743 0.00000 0.00000 0.00000 0.00000 2.23743 A6 1.78478 0.00000 0.00000 0.00000 0.00000 1.78478 A7 1.78531 -0.00000 0.00000 -0.00000 -0.00000 1.78531 A8 1.95806 -0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01154 0.00000 0.00000 -0.00000 -0.00000 2.01154 A10 2.12122 -0.00000 0.00000 -0.00000 -0.00000 2.12122 A11 2.15040 -0.00000 0.00000 0.00000 0.00000 2.15040 A12 1.92736 -0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13894 0.00000 0.00000 0.00000 0.00000 2.13894 A14 2.21680 -0.00000 0.00000 -0.00000 -0.00000 2.21680 A15 1.97138 -0.00000 0.00000 -0.00000 -0.00000 1.97138 A16 1.87805 0.00000 0.00000 0.00000 0.00000 1.87805 A17 1.88557 0.00000 0.00000 0.00000 0.00000 1.88557 A18 1.93271 0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.89600 0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89845 -0.00000 0.00000 -0.00000 -0.00000 1.89845 A21 1.91363 -0.00000 0.00000 0.00000 0.00000 1.91363 A22 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A23 1.86737 0.00000 0.00000 -0.00000 -0.00000 1.86737 A24 1.90082 0.00000 0.00000 0.00000 0.00000 1.90082 A25 1.93953 -0.00000 0.00000 -0.00000 -0.00000 1.93953 A26 1.91474 -0.00000 0.00000 -0.00000 -0.00000 1.91474 A27 1.94185 -0.00000 0.00000 -0.00000 -0.00000 1.94185 A28 1.91654 0.00000 0.00000 0.00000 0.00000 1.91654 A29 1.87955 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91611 -0.00000 0.00000 -0.00000 -0.00000 1.91611 A31 1.91165 0.00000 0.00000 -0.00000 -0.00000 1.91165 A32 1.89729 -0.00000 0.00000 -0.00000 -0.00000 1.89729 A33 1.91840 -0.00000 0.00000 -0.00000 -0.00000 1.91840 A34 1.92619 -0.00000 0.00000 0.00000 0.00000 1.92619 A35 1.92875 0.00000 0.00000 -0.00000 -0.00000 1.92875 A36 1.89860 0.00000 0.00000 0.00000 0.00000 1.89860 A37 1.89715 -0.00000 0.00000 0.00000 0.00000 1.89715 A38 1.89412 -0.00000 0.00000 -0.00000 -0.00000 1.89412 A39 1.98586 0.00000 0.00000 0.00000 0.00000 1.98586 A40 2.15092 -0.00000 0.00000 -0.00000 -0.00000 2.15092 A41 2.14637 -0.00000 0.00000 0.00000 0.00000 2.14637 A42 1.92942 -0.00000 0.00000 0.00000 0.00000 1.92942 A43 2.10526 0.00000 0.00000 -0.00000 -0.00000 2.10526 A44 2.24839 0.00000 0.00000 0.00000 0.00000 2.24839 A45 1.98930 0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08563 -0.00000 0.00000 0.00000 0.00000 2.08563 A47 2.20822 -0.00000 0.00000 0.00000 0.00000 2.20822 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.09200 -0.00000 0.00000 0.00000 0.00000 2.09200 A50 2.07558 -0.00000 0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 -0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09869 0.00000 0.00000 0.00000 0.00000 2.09869 A53 2.07607 0.00000 0.00000 -0.00000 -0.00000 2.07607 A54 2.08995 0.00000 0.00000 0.00000 0.00000 2.08995 A55 2.09985 -0.00000 0.00000 -0.00000 -0.00000 2.09985 A56 2.09336 0.00000 0.00000 -0.00000 -0.00000 2.09336 A57 2.09376 -0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09498 0.00000 0.00000 0.00000 0.00000 2.09498 A59 2.09444 0.00000 0.00000 -0.00000 -0.00000 2.09444 A60 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A61 2.09333 0.00000 0.00000 0.00000 0.00000 2.09333 A62 2.10009 -0.00000 0.00000 -0.00000 -0.00000 2.10009 A63 2.10828 -0.00000 0.00000 0.00000 0.00000 2.10828 A64 2.08217 -0.00000 0.00000 0.00000 0.00000 2.08217 A65 2.09272 0.00000 0.00000 -0.00000 -0.00000 2.09272 A66 2.10367 -0.00000 0.00000 -0.00000 -0.00000 2.10367 A67 2.13468 0.00000 0.00000 -0.00000 -0.00000 2.13468 A68 2.04482 0.00000 0.00000 0.00000 0.00000 2.04482 A69 2.08939 -0.00000 0.00000 -0.00000 -0.00000 2.08939 A70 2.09042 -0.00000 0.00000 0.00000 0.00000 2.09042 A71 2.10338 0.00000 0.00000 -0.00000 -0.00000 2.10338 A72 2.06839 0.00000 0.00000 -0.00000 -0.00000 2.06839 A73 2.07459 0.00000 0.00000 0.00000 0.00000 2.07459 A74 2.14020 -0.00000 0.00000 -0.00000 -0.00000 2.14020 A75 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 A76 2.09992 -0.00000 0.00000 -0.00000 -0.00000 2.09992 A77 2.12063 -0.00000 0.00000 -0.00000 -0.00000 2.12063 A78 2.07782 0.00000 0.00000 -0.00000 -0.00000 2.07782 A79 2.12174 -0.00000 0.00000 -0.00000 -0.00000 2.12174 A80 2.08362 -0.00000 0.00000 0.00000 0.00000 2.08362 A81 2.07383 0.00000 0.00000 -0.00000 -0.00000 2.07383 A82 2.05767 0.00000 0.00000 0.00000 0.00000 2.05767 A83 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14146 -0.00000 0.00000 0.00000 0.00000 3.14146 A85 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D1 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D2 3.13292 -0.00000 0.00000 -0.00000 -0.00000 3.13292 D3 0.00533 0.00000 0.00000 0.00000 0.00000 0.00533 D4 -3.12095 0.00000 0.00000 -0.00000 -0.00000 -3.12095 D5 1.24345 0.00000 0.00000 -0.00000 -0.00000 1.24345 D6 -0.85139 -0.00000 0.00000 -0.00000 -0.00000 -0.85140 D7 -2.93463 0.00000 0.00000 -0.00000 -0.00000 -2.93463 D8 0.00645 0.00000 0.00000 0.00000 0.00000 0.00645 D9 3.07608 0.00000 0.00000 0.00000 0.00000 3.07608 D10 -0.00818 0.00000 0.00000 -0.00000 -0.00000 -0.00818 D11 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-0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12265 0.00000 0.00000 0.00000 0.00000 3.12265 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 0.00000 0.00000 -0.01617 D124 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.505577D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902573 8.103135 6.706888 2 9 0 -1.698130 11.030780 3.033325 3 9 0 2.321039 9.169913 -0.074343 4 8 0 1.177341 8.315334 4.492181 5 7 0 1.079683 11.286610 4.980817 6 7 0 2.365405 11.070297 5.325860 7 7 0 2.158775 13.024910 4.211948 8 7 0 -0.480472 7.326293 6.511771 9 7 0 3.576962 4.014983 12.028683 10 6 0 2.968359 12.140007 4.844466 11 6 0 0.977444 12.448233 4.315451 12 6 0 0.046921 10.313777 5.240815 13 6 0 0.063491 9.133605 4.239441 14 6 0 -1.258094 8.319206 4.395839 15 6 0 -1.262415 7.089524 3.487061 16 6 0 -1.427850 7.895334 5.824283 17 6 0 -2.170522 7.374846 8.072255 18 6 0 -0.877188 7.027850 7.795470 19 6 0 2.820683 4.525148 11.313140 20 6 0 0.069111 6.385340 8.712504 21 6 0 -0.209309 6.270891 10.078625 22 6 0 0.686410 5.659979 10.934117 23 6 0 1.889789 5.153219 10.432605 24 6 0 2.181300 5.264748 9.070415 25 6 0 1.275657 5.875401 8.223229 26 6 0 0.192687 9.629688 2.811837 27 6 0 1.221287 9.171728 1.994932 28 6 0 1.317602 9.628084 0.693553 29 6 0 0.423880 10.533476 0.153340 30 6 0 -0.604499 11.000365 0.960165 31 6 0 -0.698083 10.542392 2.259018 32 1 0 4.029027 12.289371 4.960841 33 1 0 0.037759 12.824087 3.946427 34 1 0 0.992099 7.854239 5.328240 35 1 0 -2.085126 8.974998 4.125269 36 1 0 -2.727360 7.232195 8.981975 37 1 0 -1.127462 6.672796 10.482547 38 1 0 0.464581 5.578174 11.988074 39 1 0 3.110567 4.872119 8.684016 40 1 0 1.494816 5.956523 7.169173 41 1 0 1.937702 8.464918 2.381619 42 1 0 0.534342 10.864938 -0.868189 43 1 0 -1.329096 11.713547 0.596353 44 1 0 -0.907548 10.831503 5.209367 45 1 0 0.199104 9.920984 6.243255 46 1 0 -0.411947 6.452176 3.721627 47 1 0 -2.177907 6.517996 3.627582 48 1 0 -1.197598 7.387351 2.442088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849418 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647112 4.215477 4.784506 0.000000 5 N 5.382582 3.402120 5.619254 3.012770 0.000000 6 N 6.201845 4.665790 5.725000 3.113895 1.348677 7 N 7.487713 4.499047 5.767116 4.818906 2.185701 8 N 2.551103 5.225467 7.390826 2.793795 4.523496 9 N 9.328389 12.568391 13.214911 9.002780 10.430022 10 C 7.364292 5.127060 5.782315 4.237921 2.077012 11 C 6.297093 3.288118 5.641182 4.141504 1.342585 12 C 3.966841 2.903843 5.893297 2.414970 1.442428 13 C 3.993457 2.856098 4.868940 1.405029 2.493534 14 C 2.844634 3.066384 5.789338 2.437343 3.822680 15 C 3.752974 3.991144 5.463769 2.909517 5.033117 16 C 1.731180 4.206366 7.104401 2.955996 4.301151 17 C 1.711879 6.243382 9.474358 4.990955 5.951698 18 C 2.538391 6.274983 8.760767 4.097611 5.467051 19 C 8.171609 11.458545 12.308462 7.974431 9.425855 20 C 3.975452 7.546942 9.488610 4.771182 6.242531 21 C 4.688219 8.631882 10.857705 6.108265 7.266814 22 C 6.059643 9.846525 11.669526 6.985017 8.200940 23 C 6.749052 10.107830 11.256809 6.767214 8.246014 24 C 6.283984 9.205626 9.944669 5.592337 7.362146 25 C 4.971891 7.896610 8.988678 4.459109 6.311325 26 C 5.204078 2.363748 3.615427 2.349602 2.869952 27 C 6.352216 3.613493 2.343365 2.640378 3.661733 28 C 7.503036 4.066538 1.344051 4.021512 4.603036 29 C 7.740855 3.611725 2.347415 4.930862 4.929688 30 C 6.833733 2.344130 3.602713 4.781159 4.368529 31 C 5.531121 1.355791 4.055043 3.669335 3.335041 32 H 8.283740 6.172496 6.164521 4.913729 3.115215 33 H 6.209114 2.657634 5.893467 4.682452 2.125890 34 H 4.138973 4.753355 5.717078 0.972583 3.451021 35 H 2.844842 2.359734 6.090076 3.348653 4.011425 36 H 2.442387 7.132671 10.547890 6.047985 6.851358 37 H 4.410497 8.649196 11.383132 6.625295 7.511844 38 H 6.753079 10.704941 12.721986 8.011771 9.059042 39 H 7.106782 9.642769 9.787913 5.758869 7.680096 40 H 4.915148 7.283422 7.967248 3.582048 5.776770 41 H 6.501315 4.497515 2.583741 2.248332 3.931154 42 H 8.764801 4.498138 2.587584 5.970552 5.889488 43 H 7.269769 2.557575 4.499266 5.745220 5.020758 44 H 3.696848 2.323766 6.411104 3.345478 2.051449 45 H 3.624904 3.890346 6.706621 2.569304 2.057693 46 H 4.223822 4.805376 5.409685 2.567284 5.213661 47 H 3.538352 4.576959 6.401362 3.903286 5.931510 48 H 4.648420 3.724871 4.678756 3.271753 5.180286 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850049 6.687978 0.000000 9 N 9.806791 12.012134 7.606829 0.000000 10 C 1.318929 1.355934 6.151926 10.862752 0.000000 11 C 2.201379 1.318640 5.760522 11.720543 2.082932 12 C 2.440272 3.587302 3.289154 9.910153 3.467998 13 C 3.198420 4.419641 2.953939 9.960775 4.224070 14 C 4.643618 5.818286 2.463278 10.008216 5.715128 15 C 5.691118 6.889036 3.133108 10.287452 6.726766 16 C 4.971680 6.463439 1.301527 8.865655 6.189018 17 C 6.463256 8.097407 2.300812 7.744389 7.715794 18 C 5.740624 7.617311 1.376348 6.843749 7.044914 19 C 8.882217 11.095539 6.465074 1.159408 9.992578 20 C 6.220221 8.288884 2.455740 5.377792 7.515554 21 C 7.228570 9.254323 3.729591 4.819511 8.481776 22 C 7.971394 10.079564 4.867788 3.501339 9.180518 23 C 7.830509 10.036555 5.070830 2.586426 9.011427 24 C 6.910860 9.155617 4.228671 3.501590 8.108471 25 C 6.047251 8.245347 2.849240 4.820646 7.316186 26 C 3.621653 4.165735 4.410021 11.310547 4.258831 27 C 4.001082 4.543243 5.167538 11.524642 4.470211 28 C 4.963480 4.962369 6.510221 12.848998 5.124923 29 C 5.550915 5.068472 7.178685 13.908861 5.573327 30 C 5.280579 4.723194 6.658417 13.740169 5.399249 31 C 4.366825 4.258928 5.336343 12.503176 4.762322 32 H 2.094521 2.144691 6.882813 10.891476 1.077437 33 H 3.224369 2.146985 6.088949 12.467924 3.140519 34 H 3.497000 5.416925 1.961617 8.143545 4.744202 35 H 5.063490 5.866856 3.314896 10.914437 6.006017 36 H 7.350813 8.954497 3.340548 7.705670 8.581772 37 H 7.624275 9.511525 4.075870 5.620152 8.857432 38 H 8.840908 10.899188 5.825713 3.483120 10.017869 39 H 7.088716 9.347369 4.861809 3.484106 8.220983 40 H 5.505127 7.690781 2.492029 5.632028 6.768388 41 H 3.954678 4.918587 4.919572 10.749648 4.542482 42 H 6.462291 5.754307 8.247161 14.916726 6.339137 43 H 6.035838 5.192056 7.413524 14.629950 6.057759 44 H 3.283720 3.899771 3.763661 10.633853 4.107066 45 H 2.618281 4.195340 2.695617 8.930954 3.814374 46 H 5.622658 7.074592 2.924668 9.531971 6.711085 47 H 6.652013 7.841443 3.442844 10.486280 7.718282 48 H 5.880070 6.795565 4.132834 11.228182 6.761239 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439164 1.547847 0.000000 14 C 4.696057 2.528905 1.560222 0.000000 15 C 5.866768 3.896899 2.549975 1.529058 0.000000 16 C 5.365715 2.892101 2.503824 1.499645 2.477762 17 C 7.054256 4.644504 4.772265 3.903892 4.682956 18 C 6.703040 4.263514 4.238445 3.656525 4.326036 19 C 10.730352 8.836012 8.881283 8.881461 9.192128 20 C 7.544390 5.242685 5.249885 4.912729 5.438207 21 C 8.531244 6.309912 6.508888 6.131036 6.725170 22 C 9.485348 7.381089 7.567879 7.321316 7.829442 23 C 9.563952 7.548656 7.585124 7.508340 7.869323 24 C 8.698357 6.686861 6.541520 6.558262 6.809025 25 C 7.652567 5.486691 5.287325 5.200095 5.508829 26 C 3.289513 2.527678 1.516853 2.516186 3.004278 27 C 4.022407 3.635818 2.525820 3.555064 3.568024 28 C 4.602944 4.770995 3.793498 4.696200 4.572140 29 C 4.614748 5.106150 4.334252 5.072556 5.081151 30 C 3.982061 4.384029 3.832056 4.406773 4.702418 31 C 3.266273 3.081948 2.546910 3.134034 3.707945 32 H 3.123128 4.454047 5.119058 6.635894 7.563717 33 H 1.077244 2.824390 3.702186 4.709051 5.898024 34 H 4.704332 2.636349 1.919525 2.479705 3.009579 35 H 4.634530 2.753615 2.157486 1.089612 2.153875 36 H 7.918906 5.584716 5.822013 4.936899 5.688628 37 H 8.707432 6.489351 6.815447 6.306801 7.009187 38 H 10.311638 8.253841 8.534827 8.253659 8.805334 39 H 9.001783 7.131144 6.870167 7.025388 7.144803 40 H 7.110113 4.980023 4.552568 4.566417 4.737506 41 H 4.530850 3.894654 2.722372 3.780400 3.654376 42 H 5.438132 6.153152 5.413603 6.115846 6.037408 43 H 4.437519 5.042202 4.676269 5.095359 5.453644 44 H 2.639337 1.086296 2.183238 2.663896 4.134571 45 H 3.272496 1.087351 2.157227 2.846412 4.213053 46 H 6.183505 4.174979 2.772045 2.157853 1.088361 47 H 6.752564 4.686186 3.498521 2.163478 1.088354 48 H 5.818318 4.236233 2.805392 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715940 6.598200 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714137 3.015061 2.496367 3.708436 1.398893 22 C 5.964672 4.392389 3.763910 2.446757 2.417182 23 C 6.305755 5.195479 4.257333 1.427018 2.791368 24 C 5.521170 4.938339 3.753447 2.446555 2.417678 25 C 4.140534 3.761287 2.479084 3.709155 1.398279 26 C 3.835225 6.192016 5.722830 10.258403 6.734905 27 C 4.828150 7.187977 6.530394 10.534598 7.363236 28 C 6.071599 8.466955 7.874994 11.877492 8.739433 29 C 6.522905 8.911626 8.507898 12.899061 9.517993 30 C 5.829130 8.135025 7.910538 12.682444 9.047152 31 C 4.500065 6.781972 6.560211 11.426550 7.714736 32 H 7.059079 8.501051 7.732378 10.104205 8.038253 33 H 5.474209 7.182840 7.017737 11.440521 8.010864 34 H 2.470607 4.214453 3.203806 7.088412 3.803001 35 H 2.117625 4.259869 4.326763 9.774130 5.691204 36 H 3.478433 1.076107 2.207416 6.598728 2.934284 37 H 4.825376 2.718521 2.721964 4.570572 2.155799 38 H 6.851485 5.050291 4.634634 2.667511 3.396655 39 H 6.157527 5.876036 4.619403 2.667716 3.397221 40 H 3.756287 4.032604 2.677012 4.580308 2.144386 41 H 4.848020 7.102753 6.268855 9.801709 6.920722 42 H 7.580100 9.971388 9.579908 13.921388 10.586450 43 H 6.474546 8.684552 8.601584 13.555193 9.809010 44 H 3.044655 4.662586 4.599633 9.535505 5.744058 45 H 2.631687 3.929782 3.455141 7.854391 4.314495 46 H 2.745164 4.782455 4.140537 8.473158 5.014454 47 H 2.699100 4.526518 4.395806 9.382171 5.560856 48 H 3.427872 5.713626 5.374998 10.150584 6.475083 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421629 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015568 9.053938 8.999724 7.885244 6.674628 27 C 8.706753 9.619122 9.369612 8.139323 7.047014 28 C 10.083738 11.000609 10.733170 9.484539 8.413109 29 C 10.820436 11.834063 11.694414 10.505343 9.356618 30 C 10.279611 11.387093 11.407791 10.316691 9.085832 31 C 8.923613 10.050478 10.126588 9.085125 7.826127 32 H 8.965340 9.529006 9.243442 8.345540 7.704755 33 H 8.978267 10.028610 10.214830 9.380492 8.252738 34 H 5.149420 6.027776 5.844304 4.703566 3.518120 35 H 6.802451 8.064191 8.377854 7.511512 6.139678 36 H 2.909867 4.235156 5.267308 5.289008 4.294267 37 H 1.080595 2.125993 3.378670 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399719 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286574 9.087279 8.705631 7.418923 6.424042 42 H 11.895000 12.899967 12.734555 11.526077 10.397062 43 H 10.990446 12.148140 12.253610 11.212476 9.951780 44 H 6.707935 7.877698 8.206718 7.445632 6.197798 45 H 5.310371 6.355928 6.568154 5.796764 4.630984 46 H 6.362810 7.338528 7.212663 6.061720 4.842014 47 H 6.749252 7.894679 8.044694 7.085037 5.784462 48 H 7.780739 8.868363 8.852777 7.736738 6.467192 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390003 2.373277 2.711019 2.385951 1.380404 32 H 5.139031 5.138066 5.713494 6.260377 6.255918 33 H 3.393447 4.306832 4.736415 4.447864 3.557558 34 H 3.181755 3.591552 4.973208 5.854978 5.614919 35 H 2.709641 3.938198 4.876654 4.949766 4.038842 36 H 7.235001 8.256656 9.528899 9.938488 9.113455 37 H 8.326211 9.154283 10.513632 11.135710 10.472683 38 H 10.034541 10.646554 12.028949 12.830339 12.335228 39 H 8.101295 8.173119 9.470028 10.584975 10.536365 40 H 5.845858 6.097961 7.446168 8.444958 8.270383 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140641 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898797 4.197545 5.176107 5.236881 4.263340 45 H 3.443766 4.433339 5.668864 6.124764 5.451778 46 H 3.360042 3.611770 4.716668 5.485278 5.324355 47 H 3.995971 4.611112 5.522658 5.913014 5.448152 48 H 2.664147 3.038906 3.795324 4.214932 3.949902 31 32 33 34 35 31 C 0.000000 32 H 5.718160 0.000000 33 H 2.931714 4.152732 0.000000 34 H 4.416221 5.387793 5.245910 0.000000 35 H 2.804194 7.004722 4.399331 3.488920 0.000000 36 H 7.763601 9.348439 8.016975 5.250818 5.199752 37 H 9.098602 9.414061 9.050801 5.696949 6.828780 38 H 10.984069 10.350239 10.832983 7.057771 8.936617 39 H 9.377548 8.349924 9.752985 4.964089 8.038099 40 H 7.067434 7.169654 7.724801 2.691298 5.585027 41 H 3.358316 5.064826 5.006073 3.154309 4.414028 42 H 3.376734 6.944020 5.221626 6.904316 5.947109 43 H 2.129375 6.934682 3.784783 6.532454 4.530395 44 H 2.971871 5.153341 2.541459 3.533680 2.451238 45 H 4.131009 4.682110 3.705329 2.395315 3.255528 46 H 4.353270 7.438464 6.391715 2.553102 3.054028 47 H 4.500956 8.579766 6.691609 3.837541 2.508617 48 H 3.199579 7.595494 5.774707 3.652757 2.478190 36 37 38 39 40 36 H 0.000000 37 H 2.263695 0.000000 38 H 4.686247 2.449370 0.000000 39 H 6.303977 4.943485 4.291451 0.000000 40 H 4.768685 4.285772 4.942301 2.466036 0.000000 41 H 8.176007 8.844884 10.138410 7.348744 5.422994 42 H 10.993691 12.213716 13.901015 11.566998 9.466480 43 H 9.610219 11.098948 13.062595 11.485906 9.182579 44 H 5.522617 6.719348 8.685106 7.983276 5.777337 45 H 4.826423 5.502917 7.206485 6.318621 4.272371 46 H 5.800071 6.802256 8.358608 6.287289 3.970767 47 H 5.429687 6.936710 8.818380 7.499627 5.132934 48 H 6.718211 8.072453 9.857069 7.990516 5.625095 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657502 6.246347 4.715464 0.000000 45 H 4.478290 7.181648 6.118511 1.767101 0.000000 46 H 3.371587 6.436951 6.187933 4.651612 4.331815 47 H 4.720293 6.816462 6.074750 4.766781 4.906349 48 H 3.315857 5.104033 4.705316 4.427656 4.776918 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389120 0.0704132 0.0657428 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6404448073 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6005929691 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= -0.000004 -0.000005 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1665. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 1270 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1665. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2396 2135. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 A.U. after 3 cycles NFock= 3 Conv=0.62D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000159 0.000005655 0.000002181 2 9 0.000002876 0.000004292 0.000001990 3 9 -0.000002711 -0.000002388 -0.000001265 4 8 -0.000001097 -0.000001311 -0.000000595 5 7 0.000004718 -0.000001231 0.000000017 6 7 0.000004627 -0.000003687 -0.000000722 7 7 0.000007271 -0.000003089 -0.000000228 8 7 -0.000001438 0.000001255 0.000000291 9 7 -0.000003594 -0.000007465 -0.000003264 10 6 0.000006218 -0.000004730 -0.000001127 11 6 0.000006395 -0.000000832 0.000000409 12 6 0.000003103 0.000000518 0.000000597 13 6 0.000000299 0.000000804 0.000000299 14 6 -0.000001130 0.000003152 0.000001110 15 6 -0.000004024 0.000003378 0.000000810 16 6 -0.000000971 0.000003151 0.000001047 17 6 -0.000000255 0.000004032 0.000001521 18 6 -0.000001127 0.000001657 0.000000554 19 6 -0.000003361 -0.000005758 -0.000002818 20 6 -0.000001634 -0.000000235 -0.000000297 21 6 -0.000000852 -0.000000048 -0.000000086 22 6 -0.000001273 -0.000001905 -0.000000933 23 6 -0.000002643 -0.000004004 -0.000001794 24 6 -0.000003466 -0.000004229 -0.000001947 25 6 -0.000002857 -0.000002386 -0.000001258 26 6 0.000000148 0.000000877 0.000000322 27 6 -0.000001270 -0.000000829 -0.000000469 28 6 -0.000001357 -0.000000722 -0.000000431 29 6 -0.000000059 0.000001043 0.000000387 30 6 0.000001370 0.000002726 0.000001231 31 6 0.000001487 0.000002567 0.000001176 32 1 0.000006553 -0.000006655 -0.000001745 33 1 0.000006843 0.000000857 0.000001192 34 1 -0.000001313 -0.000001167 -0.000000638 35 1 -0.000000109 0.000004720 0.000001819 36 1 0.000000128 0.000004814 0.000001882 37 1 0.000000148 0.000001584 0.000000615 38 1 -0.000000794 -0.000001685 -0.000000777 39 1 -0.000004446 -0.000005830 -0.000002796 40 1 -0.000003515 -0.000002529 -0.000001414 41 1 -0.000002278 -0.000002234 -0.000001142 42 1 -0.000000171 0.000001061 0.000000391 43 1 0.000002408 0.000004151 0.000001890 44 1 0.000004065 0.000002326 0.000001403 45 1 0.000003129 0.000000075 0.000000413 46 1 -0.000005029 0.000001757 0.000000056 47 1 -0.000004965 0.000005019 0.000001315 48 1 -0.000004206 0.000003480 0.000000827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007465 RMS 0.000002782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000198 RMS 0.000000042 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= 5.59D-11 DEPred=-2.51D-12 R=-2.23D+01 Trust test=-2.23D+01 RLast= 3.68D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 0 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-4.53465637D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18302825D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004615 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 -0.00000 0.00000 -0.00000 -0.00000 3.27146 R2 3.23498 0.00000 0.00000 0.00000 0.00000 3.23498 R3 2.56207 0.00000 0.00000 0.00000 0.00000 2.56207 R4 2.53989 0.00000 0.00000 -0.00000 -0.00000 2.53989 R5 2.65512 -0.00000 0.00000 -0.00000 -0.00000 2.65512 R6 1.83791 -0.00000 0.00000 0.00000 0.00000 1.83791 R7 2.54863 0.00000 0.00000 0.00000 0.00000 2.54863 R8 2.53712 -0.00000 0.00000 0.00000 0.00000 2.53712 R9 2.72579 0.00000 0.00000 -0.00000 -0.00000 2.72579 R10 2.49241 0.00000 0.00000 -0.00000 -0.00000 2.49241 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49187 -0.00000 0.00000 -0.00000 -0.00000 2.49187 R13 2.45953 0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60092 0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19096 0.00000 0.00000 -0.00000 -0.00000 2.19096 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92501 -0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05480 0.00000 0.00000 0.00000 0.00000 2.05480 R21 2.94839 0.00000 0.00000 0.00000 0.00000 2.94839 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 -0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05907 -0.00000 0.00000 -0.00000 -0.00000 2.05907 R26 2.05670 -0.00000 0.00000 -0.00000 -0.00000 2.05670 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58397 -0.00000 0.00000 -0.00000 -0.00000 2.58397 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69667 -0.00000 0.00000 -0.00000 -0.00000 2.69667 R33 2.64352 -0.00000 0.00000 -0.00000 -0.00000 2.64352 R34 2.64236 0.00000 0.00000 0.00000 0.00000 2.64236 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64087 -0.00000 0.00000 0.00000 0.00000 2.64087 R40 2.61221 -0.00000 0.00000 -0.00000 -0.00000 2.61221 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62874 -0.00000 0.00000 0.00000 0.00000 2.62874 R44 2.62672 -0.00000 0.00000 0.00000 0.00000 2.62672 R45 2.61242 0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 -0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 -0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85433 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000281 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-2.445672D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902554 8.103174 6.706900 2 9 0 -1.698142 11.030762 3.033309 3 9 0 2.321069 9.169928 -0.074327 4 8 0 1.177348 8.315350 4.492193 5 7 0 1.079656 11.286626 4.980821 6 7 0 2.365377 11.070332 5.325881 7 7 0 2.158736 13.024934 4.211954 8 7 0 -0.480471 7.326281 6.511766 9 7 0 3.576946 4.014929 12.028661 10 6 0 2.968324 12.140046 4.844486 11 6 0 0.977411 12.448244 4.315447 12 6 0 0.046903 10.313783 5.240813 13 6 0 0.063492 9.133609 4.239442 14 6 0 -1.258087 8.319197 4.395836 15 6 0 -1.262389 7.089509 3.487065 16 6 0 -1.427845 7.895333 5.824281 17 6 0 -2.170503 7.374887 8.072268 18 6 0 -0.877180 7.027861 7.795472 19 6 0 2.820672 4.525106 11.313122 20 6 0 0.069115 6.385339 8.712503 21 6 0 -0.209271 6.270953 10.078635 22 6 0 0.686444 5.660028 10.934123 23 6 0 1.889783 5.153192 10.432592 24 6 0 2.181260 5.264658 9.070390 25 6 0 1.275623 5.875325 8.223209 26 6 0 0.192692 9.629689 2.811838 27 6 0 1.221302 9.171737 1.994940 28 6 0 1.317621 9.628091 0.693561 29 6 0 0.423893 10.533471 0.153339 30 6 0 -0.604497 11.000351 0.960156 31 6 0 -0.698084 10.542381 2.259010 32 1 0 4.028989 12.289424 4.960872 33 1 0 0.037725 12.824084 3.946409 34 1 0 0.992103 7.854247 5.328246 35 1 0 -2.085123 8.974979 4.125256 36 1 0 -2.727334 7.232253 8.981994 37 1 0 -1.127392 6.672920 10.482569 38 1 0 0.464643 5.578272 11.988089 39 1 0 3.110497 4.871970 8.683979 40 1 0 1.494753 5.956400 7.169144 41 1 0 1.937722 8.464937 2.381635 42 1 0 0.534359 10.864932 -0.868190 43 1 0 -1.329099 11.713525 0.596338 44 1 0 -0.907571 10.831498 5.209358 45 1 0 0.199085 9.920993 6.243255 46 1 0 -0.411918 6.452169 3.721644 47 1 0 -2.177878 6.517975 3.627580 48 1 0 -1.197561 7.387330 2.442091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849397 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647102 4.215477 4.784507 0.000000 5 N 5.382538 3.402121 5.619256 3.012770 0.000000 6 N 6.201801 4.665795 5.725010 3.113900 1.348677 7 N 7.487666 4.499048 5.767116 4.818905 2.185700 8 N 2.551103 5.225473 7.390825 2.793797 4.523508 9 N 9.328388 12.568405 13.214899 9.002779 10.430056 10 C 7.364246 5.127063 5.782323 4.237924 2.077012 11 C 6.297048 3.288117 5.641178 4.141501 1.342585 12 C 3.966800 2.903845 5.893297 2.414969 1.442428 13 C 3.993441 2.856099 4.868940 1.405029 2.493534 14 C 2.844637 3.066384 5.789340 2.437343 3.822680 15 C 3.752998 3.991147 5.463774 2.909516 5.033117 16 C 1.731179 4.206364 7.104402 2.955995 4.301145 17 C 1.711879 6.243369 9.474355 4.990944 5.951662 18 C 2.538391 6.274981 8.760764 4.097605 5.467042 19 C 8.171608 11.458557 12.308451 7.974430 9.425886 20 C 3.975452 7.546946 9.488604 4.771178 6.242536 21 C 4.688220 8.631868 10.857685 6.108241 7.266775 22 C 6.059644 9.846516 11.669506 6.984997 8.200916 23 C 6.749050 10.107840 11.256800 6.767212 8.246037 24 C 6.283982 9.205654 9.944674 5.592356 7.362215 25 C 4.971888 7.896636 8.988686 4.459132 6.311391 26 C 5.204066 2.363749 3.615427 2.349602 2.869954 27 C 6.352211 3.613493 2.343365 2.640379 3.661735 28 C 7.503032 4.066538 1.344051 4.021513 4.603038 29 C 7.740849 3.611724 2.347415 4.930863 4.929690 30 C 6.833723 2.344130 3.602712 4.781160 4.368531 31 C 5.531107 1.355791 4.055043 3.669335 3.335043 32 H 8.283694 6.172500 6.164534 4.913734 3.115215 33 H 6.209069 2.657628 5.893457 4.682446 2.125889 34 H 4.138962 4.753357 5.717077 0.972583 3.451028 35 H 2.844841 2.359734 6.090077 3.348653 4.011425 36 H 2.442388 7.132655 10.547887 6.047972 6.851314 37 H 4.410500 8.649163 11.383101 6.625256 7.511763 38 H 6.753081 10.704923 12.721957 8.011741 9.058993 39 H 7.106779 9.642810 9.787930 5.758906 7.680202 40 H 4.915142 7.283464 7.967272 3.582102 5.776882 41 H 6.501313 4.497515 2.583741 2.248333 3.931154 42 H 8.764796 4.498138 2.587583 5.970553 5.889490 43 H 7.269757 2.557575 4.499266 5.745221 5.020760 44 H 3.696801 2.323768 6.411105 3.345477 2.051449 45 H 3.624858 3.890348 6.706621 2.569302 2.057693 46 H 4.223842 4.805381 5.409698 2.567286 5.213664 47 H 3.538393 4.576959 6.401366 3.903288 5.931511 48 H 4.648444 3.724878 4.678757 3.271748 5.180287 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850062 6.687990 0.000000 9 N 9.806827 12.012178 7.606827 0.000000 10 C 1.318929 1.355934 6.151938 10.862794 0.000000 11 C 2.201380 1.318640 5.760534 11.720583 2.082932 12 C 2.440272 3.587302 3.289166 9.910178 3.467998 13 C 3.198425 4.419640 2.953944 9.960781 4.224073 14 C 4.643621 5.818286 2.463276 10.008211 5.715130 15 C 5.691123 6.889037 3.133093 10.287422 6.726770 16 C 4.971675 6.463433 1.301527 8.865652 6.189013 17 C 6.463217 8.097369 2.300812 7.744388 7.715754 18 C 5.740612 7.617301 1.376347 6.843748 7.044903 19 C 8.882248 11.095577 6.465071 1.159408 9.992615 20 C 6.220224 8.288889 2.455739 5.377791 7.515558 21 C 7.228521 9.254278 3.729587 4.819511 8.481726 22 C 7.971360 10.079536 4.867784 3.501338 9.180483 23 C 7.830533 10.036584 5.070828 2.586425 9.011454 24 C 6.910940 9.155698 4.228671 3.501589 8.108556 25 C 6.047327 8.245421 2.849241 4.820646 7.316265 26 C 3.621661 4.165735 4.410024 11.310550 4.258836 27 C 4.001092 4.543244 5.167539 11.524638 4.470218 28 C 4.963491 4.962369 6.510221 12.848993 5.124931 29 C 5.550925 5.068473 7.178686 13.908860 5.573335 30 C 5.280587 4.723196 6.658419 13.740174 5.399256 31 C 4.366832 4.258930 5.336346 12.503183 4.762328 32 H 2.094521 2.144691 6.882826 10.891521 1.077437 33 H 3.224369 2.146985 6.088959 12.467962 3.140519 34 H 3.497011 5.416932 1.961617 8.143545 4.744211 35 H 5.063493 5.866856 3.314897 10.914437 6.006019 36 H 7.350764 8.954447 3.340548 7.705667 8.581720 37 H 7.624179 9.511432 4.075863 5.620152 8.857332 38 H 8.840844 10.899129 5.825709 3.483119 10.017802 39 H 7.088844 9.347496 4.861811 3.484106 8.221121 40 H 5.505261 7.690905 2.492033 5.632029 6.768524 41 H 3.954688 4.918586 4.919572 10.749639 4.542488 42 H 6.462300 5.754309 8.247162 14.916723 6.339145 43 H 6.035845 5.192058 7.413527 14.629958 6.057766 44 H 3.283719 3.899772 3.763672 10.633879 4.107066 45 H 2.618278 4.195339 2.695631 8.930983 3.814372 46 H 5.622666 7.074596 2.924646 9.531931 6.711092 47 H 6.652018 7.841443 3.442830 10.486248 7.718285 48 H 5.880074 6.795567 4.132820 11.228149 6.761243 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439162 1.547846 0.000000 14 C 4.696056 2.528904 1.560223 0.000000 15 C 5.866768 3.896898 2.549975 1.529057 0.000000 16 C 5.365709 2.892095 2.503822 1.499645 2.477763 17 C 7.054220 4.644474 4.772252 3.903893 4.682969 18 C 6.703032 4.263507 4.238441 3.656523 4.326032 19 C 10.730386 8.836034 8.881288 8.881455 9.192100 20 C 7.544397 5.242689 5.249884 4.912726 5.438194 21 C 8.531206 6.309883 6.508868 6.131030 6.725168 22 C 9.485326 7.381072 7.567864 7.321309 7.829433 23 C 9.563979 7.548674 7.585128 7.508335 7.869298 24 C 8.698428 6.686912 6.541542 6.558260 6.808988 25 C 7.652634 5.486742 5.287350 5.200094 5.508793 26 C 3.289511 2.527679 1.516853 2.516187 3.004281 27 C 4.022404 3.635818 2.525820 3.555066 3.568029 28 C 4.602941 4.770995 3.793498 4.696201 4.572145 29 C 4.614746 5.106150 4.334252 5.072558 5.081156 30 C 3.982060 4.384030 3.832056 4.406774 4.702423 31 C 3.266272 3.081949 2.546910 3.134035 3.707949 32 H 3.123128 4.454047 5.119062 6.635897 7.563723 33 H 1.077244 2.824390 3.702180 4.709046 5.898020 34 H 4.704337 2.636354 1.919526 2.479702 3.009569 35 H 4.634529 2.753616 2.157487 1.089612 2.153875 36 H 7.918861 5.584680 5.821998 4.936900 5.688646 37 H 8.707351 6.489288 6.815411 6.306792 7.009197 38 H 10.311590 8.253805 8.534803 8.253652 8.805332 39 H 9.001892 7.131222 6.870204 7.025387 7.144755 40 H 7.110223 4.980111 4.552616 4.566418 4.737453 41 H 4.530846 3.894654 2.722372 3.780402 3.654379 42 H 5.438130 6.153153 5.413603 6.115847 6.037414 43 H 4.437519 5.042203 4.676269 5.095360 5.453648 44 H 2.639338 1.086296 2.183238 2.663895 4.134570 45 H 3.272497 1.087352 2.157226 2.846411 4.213050 46 H 6.183507 4.174979 2.772048 2.157853 1.088361 47 H 6.752563 4.686185 3.498522 2.163477 1.088354 48 H 5.818317 4.236232 2.805390 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424016 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715938 6.598198 5.684343 0.000000 20 C 3.586473 2.530809 1.466033 4.218383 0.000000 21 C 4.714134 3.015064 2.496367 3.708435 1.398893 22 C 5.964670 4.392391 3.763910 2.446757 2.417182 23 C 6.305753 5.195477 4.257332 1.427017 2.791367 24 C 5.521169 4.938336 3.753446 2.446555 2.417678 25 C 4.140534 3.761283 2.479084 3.709155 1.398279 26 C 3.835224 6.192007 5.722827 10.258405 6.734903 27 C 4.828150 7.187971 6.530390 10.534594 7.363232 28 C 6.071599 8.466951 7.874991 11.877486 8.739429 29 C 6.522905 8.911620 8.507895 12.899060 9.517990 30 C 5.829129 8.135017 7.910536 12.682447 9.047152 31 C 4.500063 6.781962 6.560209 11.426556 7.714736 32 H 7.059075 8.501009 7.732367 10.104243 8.038255 33 H 5.474201 7.182808 7.017730 11.440554 8.010871 34 H 2.470604 4.214442 3.203800 7.088411 3.802997 35 H 2.117625 4.259870 4.326763 9.774130 5.691204 36 H 3.478434 1.076107 2.207416 6.598726 2.934283 37 H 4.825372 2.718527 2.721963 4.570572 2.155798 38 H 6.851482 5.050294 4.634634 2.667511 3.396655 39 H 6.157527 5.876032 4.619402 2.667716 3.397220 40 H 3.756287 4.032598 2.677009 4.580308 2.144386 41 H 4.848021 7.102748 6.268851 9.801700 6.920716 42 H 7.580101 9.971383 9.579905 13.921385 10.586447 43 H 6.474545 8.684543 8.601582 13.555199 9.809011 44 H 3.044647 4.662554 4.599626 9.535528 5.744063 45 H 2.631679 3.929745 3.455132 7.854417 4.314502 46 H 2.745162 4.782464 4.140526 8.473119 5.014432 47 H 2.699104 4.526545 4.395807 9.382142 5.560846 48 H 3.427872 5.713639 5.374993 10.150553 6.475069 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782773 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015549 9.053922 8.999725 7.885263 6.674648 27 C 8.706733 9.619103 9.369607 8.139335 7.047029 28 C 10.083719 11.000591 10.733164 9.484549 8.413121 29 C 10.820418 11.834047 11.694412 10.505357 9.356632 30 C 10.279595 11.387079 11.407793 10.316710 9.085850 31 C 8.923596 10.050466 10.126592 9.085146 7.826148 32 H 8.965285 9.528967 9.243470 8.345632 7.704838 33 H 8.978236 10.028593 10.214856 9.380556 8.252797 34 H 5.149399 6.027758 5.844303 4.703584 3.518142 35 H 6.802448 8.064189 8.377854 7.511515 6.139681 36 H 2.909874 4.235160 5.267305 5.289002 4.294261 37 H 1.080596 2.125994 3.378671 3.863241 3.393426 38 H 2.140089 1.080150 2.152042 3.399720 3.862674 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383976 2.136478 1.079651 41 H 8.286553 9.087258 8.705623 7.418931 6.424053 42 H 11.894982 12.899951 12.734552 11.526089 10.397075 43 H 10.990431 12.148129 12.253615 11.212496 9.951800 44 H 6.707909 7.877684 8.206736 7.445680 6.197844 45 H 5.310338 6.355909 6.568176 5.796824 4.631045 46 H 6.362801 7.338510 7.212628 6.061670 4.841966 47 H 6.749263 7.894681 8.044669 7.084989 5.784416 48 H 7.780734 8.868351 8.852750 7.736700 6.467157 26 27 28 29 30 26 C 0.000000 27 C 1.391072 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390003 2.373276 2.711019 2.385951 1.380404 32 H 5.139038 5.138077 5.713507 6.260388 6.255927 33 H 3.393439 4.306823 4.736404 4.447854 3.557549 34 H 3.181755 3.591551 4.973207 5.854978 5.614919 35 H 2.709641 3.938199 4.876654 4.949766 4.038842 36 H 7.234990 8.256649 9.528894 9.938482 9.113445 37 H 8.326177 9.154250 10.513600 11.135678 10.472651 38 H 10.034517 10.646527 12.028922 12.830314 12.335206 39 H 8.101328 8.173144 9.470051 10.585001 10.536397 40 H 5.845898 6.097995 7.446197 8.444988 8.270418 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140641 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898798 4.197546 5.176108 5.236883 4.263342 45 H 3.443766 4.433339 5.668864 6.124765 5.451779 46 H 3.360049 3.611781 4.716680 5.485290 5.324365 47 H 3.995973 4.611115 5.522662 5.913017 5.448153 48 H 2.664148 3.038906 3.795326 4.214938 3.949908 31 32 33 34 35 31 C 0.000000 32 H 5.718167 0.000000 33 H 2.931706 4.152732 0.000000 34 H 4.416221 5.387804 5.245912 0.000000 35 H 2.804193 7.004725 4.399327 3.488918 0.000000 36 H 7.763589 9.348385 8.016934 5.250806 5.199753 37 H 9.098569 9.413953 9.050729 5.696915 6.828774 38 H 10.984047 10.350164 10.832943 7.057746 8.936614 39 H 9.377583 8.350076 9.753082 4.964122 8.038103 40 H 7.067472 7.169798 7.724896 2.691353 5.585032 41 H 3.358316 5.064836 5.006063 3.154308 4.414028 42 H 3.376734 6.944032 5.221617 6.904316 5.947109 43 H 2.129375 6.934690 3.784776 6.532455 4.530394 44 H 2.971873 5.153340 2.541461 3.533683 2.451238 45 H 4.131010 4.682108 3.705330 2.395320 3.255529 46 H 4.353277 7.438473 6.391713 2.553090 3.054028 47 H 4.500957 8.579772 6.691603 3.837534 2.508616 48 H 3.199584 7.595499 5.774703 3.652743 2.478193 36 37 38 39 40 36 H 0.000000 37 H 2.263712 0.000000 38 H 4.686254 2.449371 0.000000 39 H 6.303969 4.943486 4.291451 0.000000 40 H 4.768674 4.285771 4.942301 2.466038 0.000000 41 H 8.176002 8.844851 10.138380 7.348765 5.423027 42 H 10.993685 12.213685 13.900990 11.567022 9.466508 43 H 9.610208 11.098917 13.062574 11.485940 9.182614 44 H 5.522579 6.719289 8.685076 7.983347 5.777412 45 H 4.826380 5.502845 7.206446 6.318709 4.272473 46 H 5.800084 6.802260 8.358598 6.287225 3.970697 47 H 5.429720 6.936743 8.818394 7.499561 5.132860 48 H 6.718229 8.072459 9.857063 7.990467 5.625046 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517424 0.000000 44 H 4.657502 6.246349 4.715466 0.000000 45 H 4.478289 7.181649 6.118512 1.767102 0.000000 46 H 3.371598 6.436963 6.187942 4.651611 4.331811 47 H 4.720297 6.816465 6.074750 4.766779 4.906347 48 H 3.315855 5.104039 4.705323 4.427658 4.776915 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389123 0.0704130 0.0657430 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6406707742 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6008189305 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= 0.000007 0.000018 -0.000021 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1665. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3069 810. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1665. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2366 1181. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000037 0.000005652 0.000002191 2 9 0.000002894 0.000004212 0.000002026 3 9 -0.000002731 -0.000002399 -0.000001232 4 8 -0.000000993 -0.000001343 -0.000000750 5 7 0.000004733 -0.000001256 0.000000285 6 7 0.000004462 -0.000003752 -0.000001128 7 7 0.000007517 -0.000002980 -0.000000308 8 7 -0.000001473 0.000001227 0.000000324 9 7 -0.000003592 -0.000007430 -0.000003286 10 6 0.000006186 -0.000004589 -0.000000892 11 6 0.000006347 -0.000001130 0.000000394 12 6 0.000003171 0.000000712 0.000000641 13 6 0.000000147 0.000000698 0.000000361 14 6 -0.000001107 0.000003202 0.000001008 15 6 -0.000004024 0.000003336 0.000000762 16 6 -0.000000785 0.000003184 0.000001174 17 6 -0.000000250 0.000003950 0.000001470 18 6 -0.000001043 0.000001774 0.000000509 19 6 -0.000003219 -0.000005891 -0.000002640 20 6 -0.000001617 -0.000000259 -0.000000348 21 6 -0.000000890 -0.000000042 -0.000000125 22 6 -0.000001436 -0.000001899 -0.000000855 23 6 -0.000002613 -0.000003994 -0.000001878 24 6 -0.000003376 -0.000004185 -0.000002031 25 6 -0.000002975 -0.000002304 -0.000001273 26 6 0.000000156 0.000000838 0.000000409 27 6 -0.000001260 -0.000000840 -0.000000494 28 6 -0.000001314 -0.000000707 -0.000000482 29 6 -0.000000062 0.000001000 0.000000418 30 6 0.000001367 0.000002748 0.000001202 31 6 0.000001406 0.000002685 0.000001217 32 1 0.000006557 -0.000006670 -0.000001765 33 1 0.000006801 0.000000931 0.000001167 34 1 -0.000001320 -0.000001214 -0.000000546 35 1 -0.000000121 0.000004760 0.000001795 36 1 0.000000096 0.000004829 0.000001842 37 1 0.000000147 0.000001499 0.000000606 38 1 -0.000000802 -0.000001728 -0.000000763 39 1 -0.000004419 -0.000005795 -0.000002778 40 1 -0.000003491 -0.000002492 -0.000001393 41 1 -0.000002270 -0.000002271 -0.000001143 42 1 -0.000000177 0.000001064 0.000000389 43 1 0.000002429 0.000004143 0.000001894 44 1 0.000004043 0.000002352 0.000001388 45 1 0.000003075 0.000000071 0.000000405 46 1 -0.000005012 0.000001767 0.000000066 47 1 -0.000004974 0.000005024 0.000001328 48 1 -0.000004225 0.000003513 0.000000836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007517 RMS 0.000002781 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 0.000000048 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= -2.27D-11 DEPred=-2.45D-11 R= 9.30D-01 Trust test= 9.30D-01 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-5.68843146D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18302833D-03 Quartic linear search produced a step of -0.24762. Iteration 1 RMS(Cart)= 0.00001138 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 0.00000 0.00000 -0.00000 0.00000 3.27146 R2 3.23498 -0.00000 -0.00000 -0.00000 -0.00000 3.23498 R3 2.56207 -0.00000 -0.00000 -0.00000 -0.00000 2.56207 R4 2.53989 -0.00000 0.00000 0.00000 0.00000 2.53989 R5 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R6 1.83791 0.00000 -0.00000 0.00000 0.00000 1.83792 R7 2.54863 -0.00000 -0.00000 -0.00000 -0.00000 2.54863 R8 2.53712 -0.00000 -0.00000 -0.00000 -0.00000 2.53712 R9 2.72579 -0.00000 0.00000 -0.00000 -0.00000 2.72579 R10 2.49241 0.00000 0.00000 0.00000 0.00000 2.49241 R11 2.56234 -0.00000 -0.00000 -0.00000 -0.00000 2.56234 R12 2.49187 0.00000 0.00000 0.00000 0.00000 2.49187 R13 2.45953 -0.00000 -0.00000 -0.00000 -0.00000 2.45953 R14 2.60092 -0.00000 0.00000 -0.00000 0.00000 2.60092 R15 2.19096 0.00000 0.00000 0.00000 0.00000 2.19096 R16 2.03606 0.00000 -0.00000 0.00000 0.00000 2.03606 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92501 0.00000 0.00000 -0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 -0.00000 0.00000 2.05280 R20 2.05480 -0.00000 -0.00000 -0.00000 -0.00000 2.05480 R21 2.94839 -0.00000 -0.00000 -0.00000 -0.00000 2.94839 R22 2.86644 -0.00000 -0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 -0.00000 0.00000 2.83392 R25 2.05907 0.00000 0.00000 0.00000 0.00000 2.05907 R26 2.05670 0.00000 0.00000 0.00000 0.00000 2.05670 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 -0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58397 0.00000 0.00000 0.00000 0.00000 2.58397 R30 2.03355 -0.00000 -0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69667 0.00000 0.00000 -0.00000 0.00000 2.69667 R33 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R34 2.64236 -0.00000 -0.00000 -0.00000 -0.00000 2.64236 R35 2.60987 0.00000 -0.00000 0.00000 0.00000 2.60987 R36 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R37 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64087 0.00000 -0.00000 -0.00000 -0.00000 2.64087 R40 2.61221 0.00000 0.00000 0.00000 0.00000 2.61221 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 -0.00000 -0.00000 -0.00000 2.04024 R43 2.62874 0.00000 -0.00000 0.00000 0.00000 2.62874 R44 2.62672 -0.00000 -0.00000 0.00000 -0.00000 2.62672 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 -0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 -0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 -0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 -0.00000 -0.00000 -0.00000 -0.00000 1.56208 A2 1.85433 0.00000 -0.00000 0.00000 -0.00000 1.85433 A3 1.91575 -0.00000 -0.00000 -0.00000 -0.00000 1.91575 A4 2.12737 -0.00000 -0.00000 -0.00000 -0.00000 2.12737 A5 2.23743 0.00000 0.00000 0.00000 0.00000 2.23743 A6 1.78478 0.00000 0.00000 0.00000 0.00000 1.78478 A7 1.78531 -0.00000 -0.00000 -0.00000 -0.00000 1.78531 A8 1.95806 -0.00000 0.00000 -0.00000 0.00000 1.95806 A9 2.01154 -0.00000 -0.00000 -0.00000 -0.00000 2.01154 A10 2.12122 0.00000 -0.00000 0.00000 0.00000 2.12122 A11 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13894 0.00000 0.00000 0.00000 0.00000 2.13894 A14 2.21680 -0.00000 -0.00000 -0.00000 -0.00000 2.21680 A15 1.97138 -0.00000 -0.00000 -0.00000 -0.00000 1.97138 A16 1.87805 0.00000 -0.00000 0.00000 0.00000 1.87805 A17 1.88557 0.00000 0.00000 -0.00000 0.00000 1.88557 A18 1.93271 0.00000 -0.00000 0.00000 0.00000 1.93271 A19 1.89600 0.00000 0.00000 -0.00000 0.00000 1.89600 A20 1.89846 -0.00000 -0.00000 0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.00536 D101 3.13376 -0.00000 -0.00000 -0.00000 -0.00000 3.13376 D102 -0.00917 -0.00000 -0.00000 -0.00000 -0.00000 -0.00917 D103 -0.00150 -0.00000 0.00000 0.00000 0.00000 -0.00150 D104 3.13875 0.00000 0.00000 0.00000 0.00000 3.13876 D105 0.02865 -0.00000 -0.00000 0.00000 0.00000 0.02865 D106 -3.13394 0.00000 0.00000 0.00000 0.00000 -3.13394 D107 -3.11940 -0.00000 -0.00000 -0.00000 -0.00000 -3.11940 D108 0.00120 -0.00000 -0.00000 -0.00000 -0.00000 0.00120 D109 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D110 -0.00129 -0.00000 -0.00000 -0.00000 -0.00000 -0.00129 D111 0.00109 -0.00000 -0.00000 -0.00000 -0.00000 0.00109 D112 -3.14153 -0.00000 -0.00000 -0.00000 -0.00000 -3.14153 D113 -3.13827 -0.00000 -0.00000 -0.00000 -0.00000 -3.13827 D114 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D115 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D117 -0.00453 -0.00000 -0.00000 -0.00000 -0.00000 -0.00453 D118 3.13423 0.00000 -0.00000 0.00000 0.00000 3.13423 D119 3.14144 -0.00000 -0.00000 -0.00000 -0.00000 3.14144 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12265 0.00000 0.00000 0.00000 0.00000 3.12265 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 0.00000 0.00000 0.00000 0.00000 -0.01617 D124 -3.13695 -0.00000 -0.00000 -0.00000 -0.00000 -3.13695 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.109428D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902558 8.103169 6.706899 2 9 0 -1.698142 11.030765 3.033311 3 9 0 2.321060 9.169922 -0.074331 4 8 0 1.177347 8.315351 4.492192 5 7 0 1.079662 11.286624 4.980820 6 7 0 2.365381 11.070326 5.325883 7 7 0 2.158751 13.024927 4.211951 8 7 0 -0.480472 7.326284 6.511768 9 7 0 3.576951 4.014939 12.028663 10 6 0 2.968333 12.140037 4.844488 11 6 0 0.977423 12.448241 4.315442 12 6 0 0.046905 10.313786 5.240812 13 6 0 0.063491 9.133611 4.239443 14 6 0 -1.258088 8.319200 4.395838 15 6 0 -1.262391 7.089512 3.487067 16 6 0 -1.427845 7.895336 5.824283 17 6 0 -2.170507 7.374879 8.072266 18 6 0 -0.877182 7.027859 7.795472 19 6 0 2.820675 4.525113 11.313124 20 6 0 0.069114 6.385339 8.712503 21 6 0 -0.209280 6.270936 10.078633 22 6 0 0.686436 5.660013 10.934120 23 6 0 1.889784 5.153196 10.432594 24 6 0 2.181270 5.264679 9.070395 25 6 0 1.275631 5.875344 8.223213 26 6 0 0.192689 9.629690 2.811838 27 6 0 1.221297 9.171735 1.994939 28 6 0 1.317615 9.628087 0.693559 29 6 0 0.423887 10.533469 0.153338 30 6 0 -0.604500 11.000352 0.960156 31 6 0 -0.698086 10.542383 2.259011 32 1 0 4.028998 12.289411 4.960877 33 1 0 0.037739 12.824083 3.946401 34 1 0 0.992102 7.854248 5.328246 35 1 0 -2.085125 8.974982 4.125258 36 1 0 -2.727340 7.232242 8.981991 37 1 0 -1.127409 6.672887 10.482564 38 1 0 0.464628 5.578243 11.988084 39 1 0 3.110514 4.872006 8.683986 40 1 0 1.494768 5.956431 7.169150 41 1 0 1.937717 8.464934 2.381633 42 1 0 0.534352 10.864928 -0.868191 43 1 0 -1.329101 11.713526 0.596338 44 1 0 -0.907568 10.831504 5.209357 45 1 0 0.199084 9.920997 6.243255 46 1 0 -0.411921 6.452172 3.721646 47 1 0 -2.177881 6.517979 3.627581 48 1 0 -1.197564 7.387334 2.442092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849401 0.000000 3 F 8.626078 5.410560 0.000000 4 O 4.647103 4.215477 4.784506 0.000000 5 N 5.382547 3.402124 5.619257 3.012767 0.000000 6 N 6.201807 4.665799 5.725016 3.113897 1.348677 7 N 7.487677 4.499054 5.767114 4.818899 2.185701 8 N 2.551103 5.225473 7.390824 2.793797 4.523506 9 N 9.328388 12.568404 13.214900 9.002780 10.430050 10 C 7.364254 5.127069 5.782328 4.237920 2.077012 11 C 6.297060 3.288122 5.641174 4.141496 1.342585 12 C 3.966808 2.903844 5.893297 2.414969 1.442428 13 C 3.993444 2.856099 4.868940 1.405029 2.493534 14 C 2.844636 3.066384 5.789338 2.437343 3.822680 15 C 3.752994 3.991147 5.463770 2.909515 5.033117 16 C 1.731179 4.206365 7.104400 2.955995 4.301146 17 C 1.711879 6.243373 9.474355 4.990946 5.951671 18 C 2.538391 6.274983 8.760763 4.097607 5.467045 19 C 8.171609 11.458557 12.308452 7.974430 9.425881 20 C 3.975452 7.546947 9.488604 4.771179 6.242536 21 C 4.688221 8.631874 10.857689 6.108247 7.266787 22 C 6.059644 9.846521 11.669509 6.985002 8.200925 23 C 6.749051 10.107840 11.256800 6.767213 8.246034 24 C 6.283983 9.205649 9.944670 5.592352 7.362200 25 C 4.971888 7.896631 8.988682 4.459127 6.311377 26 C 5.204068 2.363748 3.615427 2.349602 2.869955 27 C 6.352211 3.613493 2.343365 2.640378 3.661735 28 C 7.503032 4.066538 1.344051 4.021512 4.603040 29 C 7.740850 3.611725 2.347415 4.930862 4.929692 30 C 6.833724 2.344130 3.602713 4.781159 4.368534 31 C 5.531109 1.355791 4.055043 3.669335 3.335046 32 H 8.283700 6.172506 6.164542 4.913729 3.115215 33 H 6.209084 2.657632 5.893448 4.682442 2.125889 34 H 4.138963 4.753357 5.717076 0.972583 3.451025 35 H 2.844842 2.359735 6.090075 3.348653 4.011428 36 H 2.442388 7.132659 10.547886 6.047975 6.851324 37 H 4.410500 8.649174 11.383108 6.625266 7.511785 38 H 6.753081 10.704930 12.721963 8.011749 9.059008 39 H 7.106780 9.642801 9.787922 5.758897 7.680177 40 H 4.915143 7.283454 7.967264 3.582089 5.776855 41 H 6.501312 4.497515 2.583741 2.248332 3.931154 42 H 8.764796 4.498138 2.587584 5.970553 5.889493 43 H 7.269759 2.557575 4.499266 5.745220 5.020764 44 H 3.696814 2.323766 6.411103 3.345478 2.051449 45 H 3.624864 3.890347 6.706623 2.569303 2.057693 46 H 4.223837 4.805381 5.409694 2.567285 5.213662 47 H 3.538387 4.576958 6.401361 3.903287 5.931511 48 H 4.648441 3.724878 4.678752 3.271746 5.180286 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850057 6.687987 0.000000 9 N 9.806816 12.012167 7.606827 0.000000 10 C 1.318929 1.355934 6.151934 10.862780 0.000000 11 C 2.201379 1.318640 5.760533 11.720576 2.082932 12 C 2.440272 3.587302 3.289167 9.910177 3.467998 13 C 3.198425 4.419639 2.953944 9.960781 4.224072 14 C 4.643620 5.818287 2.463276 10.008211 5.715130 15 C 5.691121 6.889036 3.133094 10.287424 6.726769 16 C 4.971673 6.463435 1.301527 8.865653 6.189012 17 C 6.463221 8.097379 2.300812 7.744389 7.715760 18 C 5.740612 7.617304 1.376347 6.843748 7.044902 19 C 8.882238 11.095568 6.465071 1.159408 9.992603 20 C 6.220220 8.288889 2.455740 5.377791 7.515554 21 C 7.228530 9.254292 3.729588 4.819511 8.481735 22 C 7.971365 10.079545 4.867785 3.501338 9.180489 23 C 7.830525 10.036578 5.070829 2.586425 9.011445 24 C 6.910919 9.155677 4.228670 3.501589 8.108532 25 C 6.047307 8.245403 2.849240 4.820646 7.316242 26 C 3.621664 4.165735 4.410023 11.310549 4.258839 27 C 4.001096 4.543241 5.167538 11.524638 4.470221 28 C 4.963496 4.962369 6.510220 12.848993 5.124936 29 C 5.550931 5.068476 7.178686 13.908860 5.573343 30 C 5.280593 4.723201 6.658419 13.740173 5.399264 31 C 4.366837 4.258934 5.336346 12.503183 4.762334 32 H 2.094521 2.144691 6.882820 10.891503 1.077437 33 H 3.224369 2.146985 6.088961 12.467959 3.140519 34 H 3.497007 5.416927 1.961617 8.143546 4.744206 35 H 5.063494 5.866860 3.314898 10.914437 6.006022 36 H 7.350770 8.954460 3.340548 7.705669 8.581729 37 H 7.624199 9.511458 4.075865 5.620152 8.857354 38 H 8.840857 10.899146 5.825710 3.483120 10.017816 39 H 7.088811 9.347463 4.861809 3.484106 8.221084 40 H 5.505226 7.690873 2.492031 5.632028 6.768487 41 H 3.954690 4.918582 4.919571 10.749639 4.542489 42 H 6.462308 5.754312 8.247161 14.916723 6.339154 43 H 6.035852 5.192065 7.413526 14.629957 6.057775 44 H 3.283719 3.899773 3.763675 10.633880 4.107066 45 H 2.618277 4.195339 2.695631 8.930982 3.814372 46 H 5.622663 7.074593 2.924646 9.531933 6.711088 47 H 6.652017 7.841443 3.442832 10.486252 7.718284 48 H 5.880073 6.795564 4.132821 11.228151 6.761241 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439160 1.547846 0.000000 14 C 4.696057 2.528905 1.560222 0.000000 15 C 5.866767 3.896899 2.549975 1.529057 0.000000 16 C 5.365712 2.892097 2.503822 1.499645 2.477762 17 C 7.054232 4.644482 4.772255 3.903893 4.682965 18 C 6.703037 4.263512 4.238443 3.656524 4.326031 19 C 10.730381 8.836034 8.881288 8.881456 9.192102 20 C 7.544399 5.242692 5.249885 4.912727 5.438193 21 C 8.531221 6.309894 6.508875 6.131031 6.725166 22 C 9.485337 7.381081 7.567870 7.321311 7.829432 23 C 9.563976 7.548675 7.585128 7.508336 7.869300 24 C 8.698413 6.686904 6.541538 6.558259 6.808992 25 C 7.652619 5.486734 5.287345 5.200093 5.508797 26 C 3.289509 2.527679 1.516853 2.516186 3.004280 27 C 4.022400 3.635818 2.525820 3.555064 3.568026 28 C 4.602938 4.770995 3.793498 4.696200 4.572142 29 C 4.614744 5.106150 4.334252 5.072556 5.081153 30 C 3.982061 4.384030 3.832056 4.406774 4.702421 31 C 3.266273 3.081949 2.546910 3.134034 3.707948 32 H 3.123128 4.454047 5.119062 6.635897 7.563721 33 H 1.077244 2.824390 3.702178 4.709048 5.898020 34 H 4.704334 2.636355 1.919526 2.479702 3.009568 35 H 4.634533 2.753617 2.157487 1.089612 2.153875 36 H 7.918875 5.584690 5.822001 4.936900 5.688641 37 H 8.707377 6.489308 6.815421 6.306795 7.009193 38 H 10.311608 8.253819 8.534811 8.253654 8.805329 39 H 9.001866 7.131207 6.870196 7.025386 7.144761 40 H 7.110196 4.980093 4.552605 4.566416 4.737461 41 H 4.530841 3.894654 2.722372 3.780400 3.654375 42 H 5.438129 6.153153 5.413603 6.115846 6.037411 43 H 4.437522 5.042203 4.676269 5.095359 5.453647 44 H 2.639339 1.086296 2.183238 2.663897 4.134572 45 H 3.272497 1.087351 2.157226 2.846411 4.213050 46 H 6.183504 4.174979 2.772047 2.157853 1.088361 47 H 6.752563 4.686185 3.498521 2.163477 1.088354 48 H 5.818315 4.236231 2.805389 2.165446 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715938 6.598199 5.684343 0.000000 20 C 3.586473 2.530809 1.466033 4.218384 0.000000 21 C 4.714135 3.015064 2.496367 3.708435 1.398893 22 C 5.964670 4.392391 3.763910 2.446757 2.417182 23 C 6.305754 5.195478 4.257332 1.427017 2.791367 24 C 5.521169 4.938337 3.753446 2.446555 2.417678 25 C 4.140534 3.761284 2.479084 3.709155 1.398279 26 C 3.835224 6.192009 5.722828 10.258405 6.734904 27 C 4.828149 7.187971 6.530390 10.534594 7.363233 28 C 6.071598 8.466951 7.874991 11.877487 8.739430 29 C 6.522904 8.911621 8.507896 12.899060 9.517991 30 C 5.829129 8.135019 7.910537 12.682447 9.047153 31 C 4.500064 6.781964 6.560210 11.426556 7.714737 32 H 7.059073 8.501014 7.732365 10.104227 8.038249 33 H 5.474206 7.182822 7.017737 11.440552 8.010876 34 H 2.470604 4.214444 3.203802 7.088412 3.802999 35 H 2.117626 4.259870 4.326764 9.774130 5.691205 36 H 3.478433 1.076107 2.207416 6.598727 2.934284 37 H 4.825373 2.718526 2.721963 4.570572 2.155799 38 H 6.851483 5.050294 4.634634 2.667511 3.396655 39 H 6.157526 5.876033 4.619402 2.667716 3.397220 40 H 3.756286 4.032599 2.677010 4.580308 2.144386 41 H 4.848019 7.102748 6.268851 9.801701 6.920716 42 H 7.580100 9.971383 9.579905 13.921386 10.586448 43 H 6.474545 8.684545 8.601583 13.555199 9.809012 44 H 3.044653 4.662566 4.599634 9.535530 5.744069 45 H 2.631680 3.929753 3.455136 7.854417 4.314505 46 H 2.745161 4.782459 4.140524 8.473121 5.014431 47 H 2.699104 4.526539 4.395806 9.382145 5.560846 48 H 3.427872 5.713635 5.374992 10.150554 6.475068 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782773 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015555 9.053927 8.999725 7.885259 6.674643 27 C 8.706738 9.619108 9.369608 8.139331 7.047024 28 C 10.083723 11.000595 10.733165 9.484546 8.413117 29 C 10.820423 11.834051 11.694413 10.505353 9.356628 30 C 10.279600 11.387084 11.407794 10.316706 9.085846 31 C 8.923602 10.050471 10.126592 9.085142 7.826144 32 H 8.965293 9.528971 9.243457 8.345604 7.704812 33 H 8.978253 10.028606 10.214856 9.380545 8.252786 34 H 5.149405 6.027763 5.844304 4.703580 3.518137 35 H 6.802450 8.064191 8.377854 7.511514 6.139680 36 H 2.909873 4.235160 5.267307 5.289004 4.294263 37 H 1.080595 2.125994 3.378671 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399719 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136478 1.079651 41 H 8.286557 9.087262 8.705624 7.418928 6.424049 42 H 11.894987 12.899955 12.734553 11.526085 10.397071 43 H 10.990437 12.148134 12.253615 11.212492 9.951795 44 H 6.707924 7.877696 8.206739 7.445675 6.197840 45 H 5.310350 6.355919 6.568177 5.796815 4.631036 46 H 6.362798 7.338508 7.212629 6.061674 4.841970 47 H 6.749258 7.894677 8.044671 7.084996 5.784424 48 H 7.780732 8.868350 8.852751 7.736703 6.467160 26 27 28 29 30 26 C 0.000000 27 C 1.391072 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390003 2.373276 2.711019 2.385951 1.380404 32 H 5.139042 5.138081 5.713514 6.260398 6.255937 33 H 3.393434 4.306816 4.736396 4.447848 3.557545 34 H 3.181755 3.591551 4.973207 5.854977 5.614918 35 H 2.709641 3.938198 4.876653 4.949765 4.038841 36 H 7.234993 8.256650 9.528894 9.938483 9.113448 37 H 8.326187 9.154258 10.513609 11.135687 10.472661 38 H 10.034524 10.646534 12.028928 12.830321 12.335213 39 H 8.101320 8.173136 9.470043 10.584993 10.536389 40 H 5.845888 6.097985 7.446188 8.444979 8.270409 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898797 4.197544 5.176106 5.236881 4.263339 45 H 3.443767 4.433340 5.668865 6.124765 5.451778 46 H 3.360049 3.611779 4.716677 5.485288 5.324364 47 H 3.995971 4.611112 5.522658 5.913013 5.448151 48 H 2.664146 3.038902 3.795322 4.214934 3.949906 31 32 33 34 35 31 C 0.000000 32 H 5.718174 0.000000 33 H 2.931703 4.152732 0.000000 34 H 4.416221 5.387798 5.245909 0.000000 35 H 2.804193 7.004727 4.399332 3.488918 0.000000 36 H 7.763592 9.348392 8.016952 5.250809 5.199753 37 H 9.098579 9.413974 9.050757 5.696924 6.828777 38 H 10.984054 10.350177 10.832963 7.057753 8.936616 39 H 9.377575 8.350033 9.753060 4.964114 8.038102 40 H 7.067463 7.169758 7.724874 2.691340 5.585030 41 H 3.358316 5.064838 5.006056 3.154307 4.414027 42 H 3.376734 6.944044 5.221610 6.904315 5.947108 43 H 2.129375 6.934701 3.784774 6.532454 4.530394 44 H 2.971871 5.153340 2.541463 3.533685 2.451242 45 H 4.131009 4.682107 3.705332 2.395322 3.255528 46 H 4.353277 7.438469 6.391711 2.553089 3.054028 47 H 4.500956 8.579770 6.691604 3.837534 2.508615 48 H 3.199583 7.595498 5.774700 3.652742 2.478193 36 37 38 39 40 36 H 0.000000 37 H 2.263709 0.000000 38 H 4.686253 2.449371 0.000000 39 H 6.303972 4.943486 4.291451 0.000000 40 H 4.768677 4.285771 4.942301 2.466038 0.000000 41 H 8.176002 8.844858 10.138387 7.348758 5.423017 42 H 10.993686 12.213694 13.900997 11.567014 9.466499 43 H 9.610211 11.098927 13.062582 11.485932 9.182605 44 H 5.522593 6.719311 8.685092 7.983335 5.777399 45 H 4.826389 5.502866 7.206461 6.318694 4.272453 46 H 5.800078 6.802254 8.358594 6.287233 3.970706 47 H 5.429713 6.936734 8.818388 7.499572 5.132874 48 H 6.718224 8.072456 9.857061 7.990472 5.625051 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517424 0.000000 44 H 4.657501 6.246346 4.715463 0.000000 45 H 4.478291 7.181649 6.118512 1.767102 0.000000 46 H 3.371594 6.436961 6.187941 4.651613 4.331811 47 H 4.720293 6.816461 6.074749 4.766782 4.906347 48 H 3.315850 5.104035 4.705322 4.427658 4.776914 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389122 0.0704131 0.0657429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6405632900 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6007114487 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= -0.000010 -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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2547. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2384 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2547. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3022 763. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 A.U. after 3 cycles NFock= 3 Conv=0.63D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000125 0.000005581 0.000002160 2 9 0.000002892 0.000004273 0.000001988 3 9 -0.000002724 -0.000002383 -0.000001248 4 8 -0.000001086 -0.000001344 -0.000000614 5 7 0.000004744 -0.000001223 0.000000096 6 7 0.000004614 -0.000003726 -0.000000806 7 7 0.000007306 -0.000003049 -0.000000189 8 7 -0.000001437 0.000001282 0.000000271 9 7 -0.000003659 -0.000007414 -0.000003329 10 6 0.000006181 -0.000004708 -0.000001140 11 6 0.000006402 -0.000000883 0.000000388 12 6 0.000003125 0.000000563 0.000000608 13 6 0.000000263 0.000000729 0.000000310 14 6 -0.000001108 0.000003168 0.000001097 15 6 -0.000004058 0.000003327 0.000000780 16 6 -0.000000952 0.000003176 0.000001056 17 6 -0.000000217 0.000004045 0.000001535 18 6 -0.000001140 0.000001639 0.000000585 19 6 -0.000003059 -0.000005970 -0.000002526 20 6 -0.000001617 -0.000000232 -0.000000295 21 6 -0.000000883 -0.000000075 -0.000000165 22 6 -0.000001472 -0.000001815 -0.000000864 23 6 -0.000002723 -0.000003943 -0.000001903 24 6 -0.000003420 -0.000004212 -0.000002138 25 6 -0.000002924 -0.000002288 -0.000001250 26 6 0.000000167 0.000000895 0.000000319 27 6 -0.000001280 -0.000000824 -0.000000465 28 6 -0.000001318 -0.000000736 -0.000000465 29 6 -0.000000069 0.000001039 0.000000401 30 6 0.000001356 0.000002735 0.000001237 31 6 0.000001467 0.000002589 0.000001186 32 1 0.000006540 -0.000006666 -0.000001742 33 1 0.000006831 0.000000877 0.000001187 34 1 -0.000001288 -0.000001152 -0.000000601 35 1 -0.000000078 0.000004769 0.000001834 36 1 0.000000124 0.000004838 0.000001873 37 1 0.000000158 0.000001550 0.000000615 38 1 -0.000000779 -0.000001708 -0.000000743 39 1 -0.000004410 -0.000005842 -0.000002783 40 1 -0.000003503 -0.000002535 -0.000001402 41 1 -0.000002277 -0.000002243 -0.000001146 42 1 -0.000000172 0.000001068 0.000000384 43 1 0.000002417 0.000004151 0.000001888 44 1 0.000004067 0.000002310 0.000001385 45 1 0.000003103 0.000000085 0.000000426 46 1 -0.000005035 0.000001776 0.000000044 47 1 -0.000004966 0.000005017 0.000001329 48 1 -0.000004226 0.000003492 0.000000831 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007414 RMS 0.000002782 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 0.000000029 Search for a local minimum. Step number 196 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 196 DE= -1.27D-11 DEPred=-1.11D-11 R= 1.15D+00 Trust test= 1.15D+00 RLast= 2.95D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 -1 -1 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-1.34166799D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18302827D-03 Skip linear search -- no minimum in search direction. 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 3.27146 -0.00000 0.00000 -0.00000 -0.00000 3.27146 R2 3.23498 0.00000 0.00000 0.00000 0.00000 3.23498 R3 2.56207 -0.00000 0.00000 0.00000 0.00000 2.56207 R4 2.53989 -0.00000 0.00000 -0.00000 -0.00000 2.53989 R5 2.65512 0.00000 0.00000 -0.00000 -0.00000 2.65512 R6 1.83792 -0.00000 0.00000 -0.00000 -0.00000 1.83792 R7 2.54863 0.00000 0.00000 -0.00000 -0.00000 2.54863 R8 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R9 2.72579 0.00000 0.00000 0.00000 0.00000 2.72579 R10 2.49241 0.00000 0.00000 0.00000 0.00000 2.49241 R11 2.56234 0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49187 -0.00000 0.00000 -0.00000 -0.00000 2.49187 R13 2.45953 0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60092 0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19096 -0.00000 0.00000 -0.00000 -0.00000 2.19096 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05480 0.00000 0.00000 0.00000 0.00000 2.05480 R21 2.94839 0.00000 0.00000 0.00000 0.00000 2.94839 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 -0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05907 -0.00000 0.00000 -0.00000 -0.00000 2.05907 R26 2.05670 -0.00000 0.00000 -0.00000 -0.00000 2.05670 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58397 -0.00000 0.00000 -0.00000 -0.00000 2.58397 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69667 0.00000 0.00000 0.00000 0.00000 2.69667 R33 2.64352 -0.00000 0.00000 -0.00000 -0.00000 2.64352 R34 2.64236 -0.00000 0.00000 -0.00000 -0.00000 2.64236 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64087 0.00000 0.00000 0.00000 0.00000 2.64087 R40 2.61221 0.00000 0.00000 0.00000 0.00000 2.61221 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62874 -0.00000 0.00000 -0.00000 -0.00000 2.62874 R44 2.62672 -0.00000 0.00000 -0.00000 -0.00000 2.62672 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85433 0.00000 0.00000 0.00000 0.00000 1.85433 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12737 0.00000 0.00000 0.00000 0.00000 2.12737 A5 2.23743 -0.00000 0.00000 -0.00000 -0.00000 2.23743 A6 1.78478 -0.00000 0.00000 -0.00000 -0.00000 1.78478 A7 1.78531 0.00000 0.00000 0.00000 0.00000 1.78531 A8 1.95806 0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01154 0.00000 0.00000 0.00000 0.00000 2.01154 A10 2.12122 -0.00000 0.00000 -0.00000 -0.00000 2.12122 A11 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13894 -0.00000 0.00000 0.00000 0.00000 2.13894 A14 2.21680 0.00000 0.00000 0.00000 0.00000 2.21680 A15 1.97138 0.00000 0.00000 0.00000 0.00000 1.97138 A16 1.87805 -0.00000 0.00000 -0.00000 -0.00000 1.87805 A17 1.88557 -0.00000 0.00000 0.00000 0.00000 1.88557 A18 1.93271 -0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89846 0.00000 0.00000 -0.00000 -0.00000 1.89845 A21 1.91363 0.00000 0.00000 0.00000 0.00000 1.91363 A22 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A23 1.86737 -0.00000 0.00000 0.00000 0.00000 1.86737 A24 1.90082 -0.00000 0.00000 -0.00000 -0.00000 1.90082 A25 1.93953 0.00000 0.00000 -0.00000 -0.00000 1.93953 A26 1.91474 0.00000 0.00000 0.00000 0.00000 1.91474 A27 1.94185 0.00000 0.00000 0.00000 0.00000 1.94185 A28 1.91654 -0.00000 0.00000 -0.00000 -0.00000 1.91654 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.91611 0.00000 0.00000 0.00000 0.00000 1.91611 A31 1.91165 -0.00000 0.00000 0.00000 0.00000 1.91165 A32 1.89729 0.00000 0.00000 -0.00000 -0.00000 1.89729 A33 1.91840 0.00000 0.00000 0.00000 0.00000 1.91840 A34 1.92619 -0.00000 0.00000 0.00000 0.00000 1.92619 A35 1.92875 -0.00000 0.00000 -0.00000 -0.00000 1.92875 A36 1.89860 -0.00000 0.00000 0.00000 0.00000 1.89860 A37 1.89715 -0.00000 0.00000 -0.00000 -0.00000 1.89715 A38 1.89412 0.00000 0.00000 -0.00000 -0.00000 1.89412 A39 1.98586 -0.00000 0.00000 -0.00000 -0.00000 1.98586 A40 2.15092 0.00000 0.00000 0.00000 0.00000 2.15092 A41 2.14637 0.00000 0.00000 -0.00000 -0.00000 2.14637 A42 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A43 2.10526 0.00000 0.00000 0.00000 0.00000 2.10526 A44 2.24838 0.00000 0.00000 -0.00000 -0.00000 2.24838 A45 1.98930 -0.00000 0.00000 0.00000 0.00000 1.98931 A46 2.08563 0.00000 0.00000 -0.00000 -0.00000 2.08563 A47 2.20822 -0.00000 0.00000 -0.00000 -0.00000 2.20822 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.09200 0.00000 0.00000 -0.00000 -0.00000 2.09200 A50 2.07558 0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09869 -0.00000 0.00000 -0.00000 -0.00000 2.09869 A53 2.07607 -0.00000 0.00000 0.00000 0.00000 2.07607 A54 2.08995 -0.00000 0.00000 -0.00000 -0.00000 2.08995 A55 2.09985 0.00000 0.00000 0.00000 0.00000 2.09985 A56 2.09336 -0.00000 0.00000 -0.00000 -0.00000 2.09336 A57 2.09376 0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09498 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.12063 A78 2.07782 -0.00000 0.00000 -0.00000 -0.00000 2.07782 A79 2.12174 -0.00000 0.00000 -0.00000 -0.00000 2.12174 A80 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A81 2.07383 -0.00000 0.00000 0.00000 0.00000 2.07383 A82 2.05767 -0.00000 0.00000 -0.00000 -0.00000 2.05767 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 A85 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D1 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D2 3.13292 0.00000 0.00000 0.00000 0.00000 3.13293 D3 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D4 -3.12095 -0.00000 0.00000 0.00000 0.00000 -3.12094 D5 1.24346 -0.00000 0.00000 -0.00000 -0.00000 1.24345 D6 -0.85138 0.00000 0.00000 -0.00000 -0.00000 -0.85139 D7 -2.93462 -0.00000 0.00000 -0.00000 -0.00000 -2.93463 D8 0.00645 -0.00000 0.00000 -0.00000 -0.00000 0.00645 D9 3.07608 -0.00000 0.00000 0.00000 0.00000 3.07608 D10 -0.00818 -0.00000 0.00000 -0.00000 -0.00000 -0.00818 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0.00000 0.00000 -0.00917 D103 -0.00150 0.00000 0.00000 -0.00000 -0.00000 -0.00150 D104 3.13876 -0.00000 0.00000 -0.00000 -0.00000 3.13875 D105 0.02865 -0.00000 0.00000 -0.00000 -0.00000 0.02865 D106 -3.13394 -0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11940 0.00000 0.00000 0.00000 0.00000 -3.11940 D108 0.00120 -0.00000 0.00000 0.00000 0.00000 0.00120 D109 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D110 -0.00129 -0.00000 0.00000 0.00000 0.00000 -0.00129 D111 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D112 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D113 -3.13827 0.00000 0.00000 0.00000 0.00000 -3.13827 D114 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D115 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D116 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D117 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D118 3.13423 -0.00000 0.00000 -0.00000 -0.00000 3.13423 D119 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D120 -0.00298 0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12265 -0.00000 0.00000 -0.00000 -0.00000 3.12265 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 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 0.000010 0.000004 NO Predicted change in Energy=-2.726762D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902557 8.103168 6.706897 2 9 0 -1.698140 11.030763 3.033312 3 9 0 2.321068 9.169930 -0.074328 4 8 0 1.177348 8.315346 4.492191 5 7 0 1.079659 11.286623 4.980820 6 7 0 2.365381 11.070325 5.325873 7 7 0 2.158737 13.024933 4.211956 8 7 0 -0.480472 7.326281 6.511766 9 7 0 3.576949 4.014939 12.028664 10 6 0 2.968327 12.140041 4.844480 11 6 0 0.977411 12.448244 4.315452 12 6 0 0.046905 10.313780 5.240814 13 6 0 0.063492 9.133606 4.239442 14 6 0 -1.258088 8.319197 4.395835 15 6 0 -1.262392 7.089509 3.487063 16 6 0 -1.427846 7.895332 5.824280 17 6 0 -2.170506 7.374882 8.072266 18 6 0 -0.877181 7.027859 7.795471 19 6 0 2.820674 4.525113 11.313125 20 6 0 0.069114 6.385339 8.712502 21 6 0 -0.209273 6.270951 10.078635 22 6 0 0.686442 5.660029 10.934123 23 6 0 1.889784 5.153196 10.432594 24 6 0 2.181262 5.264664 9.070392 25 6 0 1.275624 5.875329 8.223210 26 6 0 0.192692 9.629688 2.811838 27 6 0 1.221301 9.171736 1.994940 28 6 0 1.317620 9.628092 0.693561 29 6 0 0.423893 10.533474 0.153341 30 6 0 -0.604495 11.000354 0.960159 31 6 0 -0.698083 10.542382 2.259012 32 1 0 4.028992 12.289417 4.960862 33 1 0 0.037724 12.824086 3.946420 34 1 0 0.992103 7.854244 5.328245 35 1 0 -2.085124 8.974980 4.125257 36 1 0 -2.727338 7.232247 8.981991 37 1 0 -1.127396 6.672915 10.482567 38 1 0 0.464640 5.578271 11.988089 39 1 0 3.110501 4.871979 8.683982 40 1 0 1.494755 5.956405 7.169145 41 1 0 1.937721 8.464935 2.381633 42 1 0 0.534359 10.864937 -0.868187 43 1 0 -1.329097 11.713529 0.596341 44 1 0 -0.907568 10.831496 5.209361 45 1 0 0.199088 9.920990 6.243256 46 1 0 -0.411923 6.452168 3.721641 47 1 0 -2.177882 6.517977 3.627578 48 1 0 -1.197565 7.387332 2.442089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849398 0.000000 3 F 8.626080 5.410560 0.000000 4 O 4.647103 4.215477 4.784507 0.000000 5 N 5.382542 3.402120 5.619254 3.012771 0.000000 6 N 6.201808 4.665791 5.725001 3.113898 1.348677 7 N 7.487670 4.499046 5.767117 4.818908 2.185701 8 N 2.551103 5.225471 7.390825 2.793796 4.523506 9 N 9.328388 12.568401 13.214900 9.002778 10.430050 10 C 7.364252 5.127060 5.782316 4.237925 2.077012 11 C 6.297051 3.288117 5.641181 4.141505 1.342585 12 C 3.966804 2.903844 5.893296 2.414969 1.442428 13 C 3.993443 2.856099 4.868940 1.405029 2.493535 14 C 2.844636 3.066383 5.789340 2.437343 3.822680 15 C 3.752996 3.991146 5.463775 2.909516 5.033117 16 C 1.731179 4.206363 7.104402 2.955995 4.301146 17 C 1.711879 6.243368 9.474356 4.990945 5.951665 18 C 2.538391 6.274980 8.760765 4.097605 5.467042 19 C 8.171608 11.458554 12.308452 7.974429 9.425880 20 C 3.975452 7.546943 9.488605 4.771177 6.242534 21 C 4.688220 8.631865 10.857686 6.108242 7.266774 22 C 6.059644 9.846514 11.669507 6.984997 8.200914 23 C 6.749050 10.107836 11.256801 6.767211 8.246033 24 C 6.283982 9.205650 9.944674 5.592354 7.362208 25 C 4.971888 7.896633 8.988687 4.459130 6.311386 26 C 5.204067 2.363748 3.615427 2.349602 2.869952 27 C 6.352211 3.613493 2.343365 2.640379 3.661733 28 C 7.503033 4.066538 1.344051 4.021513 4.603036 29 C 7.740850 3.611724 2.347415 4.930863 4.929687 30 C 6.833723 2.344130 3.602713 4.781159 4.368528 31 C 5.531108 1.355791 4.055043 3.669335 3.335041 32 H 8.283700 6.172496 6.164524 4.913733 3.115215 33 H 6.209070 2.657630 5.893465 4.682451 2.125889 34 H 4.138964 4.753357 5.717077 0.972583 3.451028 35 H 2.844841 2.359733 6.090077 3.348653 4.011425 36 H 2.442388 7.132654 10.547888 6.047973 6.851318 37 H 4.410500 8.649161 11.383103 6.625257 7.511765 38 H 6.753081 10.704920 12.721959 8.011742 9.058992 39 H 7.106779 9.642806 9.787930 5.758903 7.680193 40 H 4.915142 7.283460 7.967273 3.582098 5.776875 41 H 6.501313 4.497515 2.583741 2.248333 3.931154 42 H 8.764797 4.498138 2.587584 5.970553 5.889487 43 H 7.269758 2.557575 4.499266 5.745221 5.020758 44 H 3.696805 2.323768 6.411104 3.345477 2.051449 45 H 3.624864 3.890348 6.706620 2.569302 2.057693 46 H 4.223839 4.805380 5.409699 2.567286 5.213665 47 H 3.538389 4.576957 6.401368 3.903288 5.931511 48 H 4.648441 3.724876 4.678759 3.271748 5.180287 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850061 6.687989 0.000000 9 N 9.806823 12.012171 7.606827 0.000000 10 C 1.318929 1.355934 6.151938 10.862790 0.000000 11 C 2.201379 1.318640 5.760532 11.720575 2.082932 12 C 2.440272 3.587302 3.289164 9.910173 3.467998 13 C 3.198422 4.419642 2.953943 9.960779 4.224072 14 C 4.643620 5.818287 2.463276 10.008211 5.715130 15 C 5.691121 6.889038 3.133095 10.287427 6.726769 16 C 4.971676 6.463434 1.301527 8.865653 6.189014 17 C 6.463223 8.097371 2.300812 7.744388 7.715759 18 C 5.740615 7.617302 1.376347 6.843748 7.044905 19 C 8.882245 11.095571 6.465071 1.159408 9.992611 20 C 6.220225 8.288887 2.455739 5.377791 7.515558 21 C 7.228525 9.254278 3.729587 4.819511 8.481729 22 C 7.971362 10.079534 4.867785 3.501338 9.180485 23 C 7.830531 10.036579 5.070828 2.586426 9.011452 24 C 6.910935 9.155691 4.228671 3.501590 8.108551 25 C 6.047323 8.245416 2.849241 4.820646 7.316261 26 C 3.621655 4.165736 4.410023 11.310548 4.258832 27 C 4.001084 4.543245 5.167539 11.524637 4.470213 28 C 4.963482 4.962369 6.510221 12.848993 5.124924 29 C 5.550916 5.068472 7.178686 13.908859 5.573328 30 C 5.280579 4.723193 6.658419 13.740171 5.399249 31 C 4.366826 4.258928 5.336345 12.503180 4.762323 32 H 2.094521 2.144691 6.882826 10.891518 1.077437 33 H 3.224369 2.146985 6.088957 12.467953 3.140519 34 H 3.497010 5.416934 1.961617 8.143544 4.744212 35 H 5.063491 5.866855 3.314897 10.914437 6.006018 36 H 7.350771 8.954451 3.340548 7.705668 8.581727 37 H 7.624186 9.511434 4.075863 5.620153 8.857338 38 H 8.840848 10.899128 5.825709 3.483120 10.017805 39 H 7.088835 9.347488 4.861811 3.484106 8.221113 40 H 5.505254 7.690899 2.492033 5.632029 6.768517 41 H 3.954681 4.918589 4.919572 10.749639 4.542485 42 H 6.462291 5.754307 8.247162 14.916722 6.339137 43 H 6.035838 5.192055 7.413526 14.629955 6.057759 44 H 3.283720 3.899771 3.763669 10.633872 4.107066 45 H 2.618280 4.195339 2.695629 8.930976 3.814373 46 H 5.622664 7.074598 2.924649 9.531937 6.711091 47 H 6.652016 7.841444 3.442833 10.486255 7.718285 48 H 5.880071 6.795568 4.132822 11.228154 6.761241 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439164 1.547847 0.000000 14 C 4.696057 2.528904 1.560223 0.000000 15 C 5.866769 3.896899 2.549976 1.529057 0.000000 16 C 5.365709 2.892095 2.503822 1.499645 2.477763 17 C 7.054222 4.644476 4.772253 3.903893 4.682968 18 C 6.703031 4.263506 4.238441 3.656523 4.326033 19 C 10.730379 8.836029 8.881286 8.881456 9.192105 20 C 7.544393 5.242686 5.249883 4.912727 5.438196 21 C 8.531204 6.309881 6.508868 6.131030 6.725170 22 C 9.485322 7.381069 7.567864 7.321310 7.829436 23 C 9.563973 7.548669 7.585126 7.508336 7.869302 24 C 8.698421 6.686906 6.541539 6.558260 6.808992 25 C 7.652628 5.486737 5.287347 5.200094 5.508797 26 C 3.289513 2.527678 1.516853 2.516187 3.004281 27 C 4.022407 3.635817 2.525820 3.555066 3.568030 28 C 4.602944 4.770994 3.793498 4.696202 4.572146 29 C 4.614747 5.106149 4.334252 5.072558 5.081157 30 C 3.982060 4.384029 3.832056 4.406774 4.702423 31 C 3.266272 3.081949 2.546910 3.134034 3.707949 32 H 3.123128 4.454047 5.119061 6.635896 7.563721 33 H 1.077244 2.824390 3.702184 4.709048 5.898023 34 H 4.704339 2.636354 1.919526 2.479703 3.009571 35 H 4.634529 2.753616 2.157487 1.089612 2.153875 36 H 7.918863 5.584683 5.821999 4.936900 5.688645 37 H 8.707351 6.489288 6.815411 6.306792 7.009198 38 H 10.311587 8.253803 8.534802 8.253652 8.805335 39 H 9.001884 7.131214 6.870201 7.025387 7.144760 40 H 7.110217 4.980105 4.552612 4.566418 4.737458 41 H 4.530850 3.894653 2.722372 3.780402 3.654380 42 H 5.438131 6.153152 5.413603 6.115848 6.037414 43 H 4.437518 5.042202 4.676269 5.095360 5.453648 44 H 2.639337 1.086296 2.183238 2.663894 4.134570 45 H 3.272496 1.087352 2.157227 2.846412 4.213051 46 H 6.183509 4.174980 2.772048 2.157853 1.088361 47 H 6.752564 4.686185 3.498522 2.163477 1.088354 48 H 5.818319 4.236232 2.805391 2.165446 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424016 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715938 6.598199 5.684343 0.000000 20 C 3.586473 2.530809 1.466033 4.218384 0.000000 21 C 4.714134 3.015064 2.496367 3.708436 1.398893 22 C 5.964670 4.392391 3.763910 2.446757 2.417182 23 C 6.305753 5.195478 4.257332 1.427018 2.791367 24 C 5.521169 4.938336 3.753446 2.446555 2.417678 25 C 4.140534 3.761283 2.479084 3.709155 1.398279 26 C 3.835224 6.192008 5.722826 10.258404 6.734902 27 C 4.828151 7.187972 6.530391 10.534594 7.363232 28 C 6.071599 8.466951 7.874991 11.877486 8.739430 29 C 6.522905 8.911621 8.507895 12.899059 9.517990 30 C 5.829129 8.135017 7.910535 12.682445 9.047151 31 C 4.500063 6.781962 6.560208 11.426554 7.714735 32 H 7.059076 8.501016 7.732370 10.104241 8.038257 33 H 5.474201 7.182807 7.017727 11.440546 8.010867 34 H 2.470605 4.214443 3.203801 7.088410 3.802997 35 H 2.117625 4.259869 4.326763 9.774130 5.691204 36 H 3.478434 1.076107 2.207416 6.598726 2.934283 37 H 4.825372 2.718527 2.721963 4.570573 2.155798 38 H 6.851482 5.050294 4.634634 2.667511 3.396655 39 H 6.157527 5.876032 4.619402 2.667716 3.397220 40 H 3.756287 4.032598 2.677009 4.580308 2.144386 41 H 4.848021 7.102749 6.268852 9.801701 6.920717 42 H 7.580101 9.971383 9.579905 13.921385 10.586447 43 H 6.474545 8.684542 8.601581 13.555197 9.809010 44 H 3.044647 4.662555 4.599624 9.535522 5.744059 45 H 2.631681 3.929748 3.455132 7.854411 4.314498 46 H 2.745162 4.782463 4.140529 8.473125 5.014435 47 H 2.699104 4.526543 4.395809 9.382148 5.560849 48 H 3.427872 5.713638 5.374994 10.150557 6.475071 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782773 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015549 9.053922 8.999723 7.885261 6.674646 27 C 8.706734 9.619104 9.369607 8.139334 7.047028 28 C 10.083719 11.000591 10.733164 9.484549 8.413121 29 C 10.820418 11.834047 11.694412 10.505356 9.356631 30 C 10.279594 11.387078 11.407792 10.316708 9.085848 31 C 8.923595 10.050464 10.126590 9.085143 7.826146 32 H 8.965289 9.528970 9.243469 8.345627 7.704835 33 H 8.978231 10.028587 10.214849 9.380549 8.252791 34 H 5.149400 6.027758 5.844302 4.703582 3.518140 35 H 6.802448 8.064189 8.377853 7.511515 6.139681 36 H 2.909874 4.235160 5.267306 5.289002 4.294261 37 H 1.080595 2.125994 3.378671 3.863241 3.393426 38 H 2.140089 1.080150 2.152043 3.399720 3.862674 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383976 2.136478 1.079651 41 H 8.286554 9.087259 8.705624 7.418931 6.424053 42 H 11.894982 12.899950 12.734552 11.526088 10.397075 43 H 10.990430 12.148127 12.253613 11.212493 9.951798 44 H 6.707906 7.877680 8.206731 7.445673 6.197838 45 H 5.310336 6.355906 6.568171 5.796816 4.631039 46 H 6.362804 7.338514 7.212633 6.061676 4.841971 47 H 6.749265 7.894684 8.044674 7.084995 5.784422 48 H 7.780736 8.868354 8.852754 7.736704 6.467161 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390002 2.373276 2.711019 2.385951 1.380404 32 H 5.139033 5.138069 5.713497 6.260378 6.255919 33 H 3.393445 4.306830 4.736412 4.447862 3.557555 34 H 3.181755 3.591552 4.973208 5.854978 5.614919 35 H 2.709641 3.938199 4.876654 4.949766 4.038842 36 H 7.234991 8.256650 9.528895 9.938482 9.113445 37 H 8.326177 9.154251 10.513602 11.135678 10.472651 38 H 10.034516 10.646528 12.028922 12.830314 12.335204 39 H 8.101325 8.173143 9.470050 10.584999 10.536394 40 H 5.845896 6.097994 7.446197 8.444987 8.270416 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140641 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898798 4.197546 5.176108 5.236883 4.263341 45 H 3.443766 4.433338 5.668863 6.124764 5.451778 46 H 3.360049 3.611782 4.716681 5.485290 5.324365 47 H 3.995973 4.611116 5.522663 5.913017 5.448153 48 H 2.664149 3.038907 3.795328 4.214938 3.949908 31 32 33 34 35 31 C 0.000000 32 H 5.718161 0.000000 33 H 2.931711 4.152732 0.000000 34 H 4.416221 5.387804 5.245914 0.000000 35 H 2.804193 7.004723 4.399328 3.488919 0.000000 36 H 7.763590 9.348393 8.016933 5.250808 5.199753 37 H 9.098568 9.413961 9.050726 5.696916 6.828773 38 H 10.984045 10.350169 10.832937 7.057746 8.936613 39 H 9.377580 8.350067 9.753074 4.964119 8.038103 40 H 7.067470 7.169791 7.724891 2.691349 5.585032 41 H 3.358316 5.064830 5.006071 3.154308 4.414028 42 H 3.376734 6.944021 5.221624 6.904316 5.947109 43 H 2.129375 6.934681 3.784780 6.532455 4.530394 44 H 2.971873 5.153340 2.541459 3.533683 2.451238 45 H 4.131010 4.682109 3.705329 2.395320 3.255530 46 H 4.353277 7.438472 6.391717 2.553092 3.054028 47 H 4.500957 8.579770 6.691606 3.837536 2.508616 48 H 3.199584 7.595496 5.774707 3.652745 2.478192 36 37 38 39 40 36 H 0.000000 37 H 2.263712 0.000000 38 H 4.686254 2.449371 0.000000 39 H 6.303970 4.943486 4.291451 0.000000 40 H 4.768674 4.285771 4.942301 2.466038 0.000000 41 H 8.176003 8.844853 10.138382 7.348765 5.423026 42 H 10.993686 12.213685 13.900990 11.567021 9.466507 43 H 9.610208 11.098916 13.062572 11.485937 9.182612 44 H 5.522581 6.719288 8.685072 7.983339 5.777406 45 H 4.826384 5.502846 7.206444 6.318700 4.272465 46 H 5.800083 6.802262 8.358602 6.287232 3.970704 47 H 5.429717 6.936744 8.818396 7.499568 5.132867 48 H 6.718227 8.072460 9.857065 7.990473 5.625051 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517424 0.000000 44 H 4.657502 6.246348 4.715466 0.000000 45 H 4.478289 7.181648 6.118512 1.767101 0.000000 46 H 3.371598 6.436963 6.187942 4.651611 4.331812 47 H 4.720298 6.816466 6.074751 4.766779 4.906348 48 H 3.315856 5.104040 4.705323 4.427657 4.776916 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389123 0.0704131 0.0657430 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6407832659 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6009314207 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= 0.000016 0.000001 -0.000003 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1665. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1362 9. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1665. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2176 1087. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000076 0.000005660 0.000002180 2 9 0.000002880 0.000004260 0.000002014 3 9 -0.000002713 -0.000002405 -0.000001262 4 8 -0.000001026 -0.000001360 -0.000000715 5 7 0.000004658 -0.000001193 0.000000101 6 7 0.000004601 -0.000003709 -0.000000914 7 7 0.000007364 -0.000003089 -0.000000389 8 7 -0.000001463 0.000001233 0.000000327 9 7 -0.000003590 -0.000007452 -0.000003275 10 6 0.000006210 -0.000004654 -0.000000894 11 6 0.000006374 -0.000000983 0.000000444 12 6 0.000003121 0.000000584 0.000000624 13 6 0.000000199 0.000000773 0.000000354 14 6 -0.000001111 0.000003134 0.000001042 15 6 -0.000004026 0.000003388 0.000000785 16 6 -0.000000855 0.000003209 0.000001143 17 6 -0.000000234 0.000003978 0.000001467 18 6 -0.000001078 0.000001720 0.000000553 19 6 -0.000003346 -0.000005782 -0.000002786 20 6 -0.000001630 -0.000000244 -0.000000330 21 6 -0.000000847 -0.000000073 -0.000000108 22 6 -0.000001326 -0.000001941 -0.000000919 23 6 -0.000002632 -0.000003997 -0.000001839 24 6 -0.000003416 -0.000004188 -0.000001936 25 6 -0.000002899 -0.000002349 -0.000001234 26 6 0.000000179 0.000000826 0.000000369 27 6 -0.000001266 -0.000000845 -0.000000463 28 6 -0.000001355 -0.000000703 -0.000000439 29 6 -0.000000047 0.000001013 0.000000388 30 6 0.000001356 0.000002744 0.000001230 31 6 0.000001440 0.000002637 0.000001191 32 1 0.000006569 -0.000006660 -0.000001760 33 1 0.000006843 0.000000895 0.000001183 34 1 -0.000001345 -0.000001171 -0.000000597 35 1 -0.000000109 0.000004753 0.000001799 36 1 0.000000102 0.000004814 0.000001860 37 1 0.000000130 0.000001514 0.000000612 38 1 -0.000000806 -0.000001729 -0.000000783 39 1 -0.000004428 -0.000005785 -0.000002778 40 1 -0.000003486 -0.000002491 -0.000001400 41 1 -0.000002279 -0.000002248 -0.000001147 42 1 -0.000000177 0.000001060 0.000000388 43 1 0.000002418 0.000004146 0.000001893 44 1 0.000004054 0.000002359 0.000001397 45 1 0.000003108 0.000000071 0.000000401 46 1 -0.000005006 0.000001762 0.000000065 47 1 -0.000004968 0.000005022 0.000001327 48 1 -0.000004218 0.000003496 0.000000829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007452 RMS 0.000002781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000190 RMS 0.000000045 Search for a local minimum. Step number 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= 1.00D-11 DEPred=-2.73D-12 R=-3.67D+00 Trust test=-3.67D+00 RLast= 3.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 -1 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-5.42560326D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18302834D-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 3.27146 0.00000 0.00000 0.00000 0.00000 3.27146 R2 3.23498 0.00000 0.00000 -0.00000 -0.00000 3.23498 R3 2.56207 0.00000 0.00000 -0.00000 -0.00000 2.56207 R4 2.53989 0.00000 0.00000 -0.00000 -0.00000 2.53989 R5 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R6 1.83792 0.00000 0.00000 0.00000 0.00000 1.83792 R7 2.54863 0.00000 0.00000 0.00000 0.00000 2.54863 R8 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R9 2.72579 0.00000 0.00000 -0.00000 -0.00000 2.72579 R10 2.49241 -0.00000 0.00000 -0.00000 -0.00000 2.49241 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49187 0.00000 0.00000 0.00000 0.00000 2.49187 R13 2.45953 0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60092 -0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19096 0.00000 0.00000 0.00000 0.00000 2.19096 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05480 -0.00000 0.00000 -0.00000 -0.00000 2.05480 R21 2.94839 -0.00000 0.00000 -0.00000 -0.00000 2.94839 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05907 0.00000 0.00000 0.00000 0.00000 2.05907 R26 2.05670 0.00000 0.00000 0.00000 0.00000 2.05670 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58397 -0.00000 0.00000 0.00000 0.00000 2.58397 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69667 -0.00000 0.00000 -0.00000 -0.00000 2.69667 R33 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R34 2.64236 -0.00000 0.00000 -0.00000 -0.00000 2.64236 R35 2.60987 -0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64087 -0.00000 0.00000 -0.00000 -0.00000 2.64087 R40 2.61221 -0.00000 0.00000 0.00000 0.00000 2.61221 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62874 -0.00000 0.00000 -0.00000 -0.00000 2.62874 R44 2.62672 -0.00000 0.00000 -0.00000 -0.00000 2.62672 R45 2.61242 -0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 -0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 -0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85433 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000263 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-2.590529D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902571 8.103143 6.706894 2 9 0 -1.698137 11.030776 3.033316 3 9 0 2.321042 9.169906 -0.074339 4 8 0 1.177341 8.315345 4.492188 5 7 0 1.079680 11.286617 4.980818 6 7 0 2.365397 11.070308 5.325884 7 7 0 2.158785 13.024906 4.211943 8 7 0 -0.480471 7.326297 6.511774 9 7 0 3.576962 4.014967 12.028672 10 6 0 2.968359 12.140012 4.844486 11 6 0 0.977452 12.448231 4.315434 12 6 0 0.046913 10.313788 5.240812 13 6 0 0.063488 9.133612 4.239443 14 6 0 -1.258094 8.319210 4.395842 15 6 0 -1.262413 7.089526 3.487066 16 6 0 -1.427849 7.895340 5.824286 17 6 0 -2.170519 7.374853 8.072260 18 6 0 -0.877186 7.027854 7.795472 19 6 0 2.820684 4.525136 11.313131 20 6 0 0.069112 6.385341 8.712505 21 6 0 -0.209307 6.270886 10.078625 22 6 0 0.686412 5.659970 10.934114 23 6 0 1.889790 5.153211 10.432599 24 6 0 2.181301 5.264746 9.070410 25 6 0 1.275659 5.875403 8.223227 26 6 0 0.192685 9.629689 2.811837 27 6 0 1.221287 9.171728 1.994935 28 6 0 1.317602 9.628078 0.693554 29 6 0 0.423878 10.533464 0.153336 30 6 0 -0.604504 11.000354 0.960157 31 6 0 -0.698087 10.542387 2.259013 32 1 0 4.029025 12.289377 4.960876 33 1 0 0.037773 12.824081 3.946390 34 1 0 0.992099 7.854250 5.328246 35 1 0 -2.085128 8.975000 4.125270 36 1 0 -2.727356 7.232202 8.981979 37 1 0 -1.127461 6.672789 10.482549 38 1 0 0.464583 5.578159 11.988070 39 1 0 3.110568 4.872119 8.684010 40 1 0 1.494817 5.956529 7.169171 41 1 0 1.937703 8.464923 2.381626 42 1 0 0.534340 10.864922 -0.868195 43 1 0 -1.329102 11.713532 0.596341 44 1 0 -0.907554 10.831515 5.209356 45 1 0 0.199089 9.920999 6.243255 46 1 0 -0.411941 6.452182 3.721632 47 1 0 -2.177902 6.517995 3.627590 48 1 0 -1.197598 7.387352 2.442092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849419 0.000000 3 F 8.626078 5.410560 0.000000 4 O 4.647110 4.215477 4.784505 0.000000 5 N 5.382579 3.402129 5.619257 3.012765 0.000000 6 N 6.201833 4.665805 5.725024 3.113896 1.348677 7 N 7.487713 4.499063 5.767111 4.818893 2.185701 8 N 2.551103 5.225470 7.390822 2.793794 4.523497 9 N 9.328389 12.568400 13.214901 9.002779 10.430031 10 C 7.364284 5.127077 5.782334 4.237916 2.077012 11 C 6.297098 3.288128 5.641167 4.141491 1.342585 12 C 3.966838 2.903844 5.893297 2.414969 1.442428 13 C 3.993455 2.856098 4.868940 1.405029 2.493534 14 C 2.844635 3.066383 5.789337 2.437343 3.822680 15 C 3.752976 3.991140 5.463765 2.909519 5.033117 16 C 1.731180 4.206368 7.104399 2.955995 4.301150 17 C 1.711879 6.243386 9.474355 4.990952 5.951697 18 C 2.538392 6.274988 8.760763 4.097609 5.467052 19 C 8.171610 11.458553 12.308453 7.974430 9.425864 20 C 3.975452 7.546948 9.488604 4.771181 6.242535 21 C 4.688220 8.631892 10.857700 6.108264 7.266821 22 C 6.059644 9.846535 11.669521 6.985016 8.200949 23 C 6.749052 10.107838 11.256801 6.767213 8.246021 24 C 6.283984 9.205632 9.944659 5.592335 7.362151 25 C 4.971890 7.896614 8.988669 4.459108 6.311328 26 C 5.204077 2.363748 3.615427 2.349601 2.869956 27 C 6.352215 3.613493 2.343365 2.640378 3.661735 28 C 7.503035 4.066538 1.344051 4.021512 4.603041 29 C 7.740855 3.611724 2.347415 4.930861 4.929696 30 C 6.833734 2.344130 3.602713 4.781159 4.368539 31 C 5.531121 1.355791 4.055043 3.669335 3.335050 32 H 8.283728 6.172516 6.164552 4.913726 3.115215 33 H 6.209126 2.657636 5.893435 4.682436 2.125889 34 H 4.138969 4.753356 5.717077 0.972583 3.451017 35 H 2.844842 2.359734 6.090077 3.348653 4.011427 36 H 2.442387 7.132675 10.547887 6.047982 6.851357 37 H 4.410499 8.649208 11.383130 6.625295 7.511852 38 H 6.753080 10.704953 12.721981 8.011771 9.059052 39 H 7.106782 9.642772 9.787901 5.758867 7.680100 40 H 4.915147 7.283422 7.967238 3.582045 5.776769 41 H 6.501313 4.497515 2.583740 2.248331 3.931152 42 H 8.764801 4.498138 2.587584 5.970552 5.889497 43 H 7.269771 2.557575 4.499266 5.745220 5.020770 44 H 3.696853 2.323763 6.411100 3.345479 2.051449 45 H 3.624894 3.890345 6.706625 2.569307 2.057693 46 H 4.223825 4.805372 5.409677 2.567285 5.213659 47 H 3.538355 4.576957 6.401360 3.903287 5.931511 48 H 4.648421 3.724866 4.678755 3.271757 5.180288 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850043 6.687977 0.000000 9 N 9.806788 12.012139 7.606829 0.000000 10 C 1.318929 1.355934 6.151921 10.862747 0.000000 11 C 2.201379 1.318640 5.760526 11.720556 2.082932 12 C 2.440271 3.587302 3.289161 9.910168 3.467998 13 C 3.198426 4.419637 2.953941 9.960779 4.224073 14 C 4.643620 5.818286 2.463278 10.008215 5.715130 15 C 5.691123 6.889033 3.133105 10.287443 6.726769 16 C 4.971674 6.463439 1.301527 8.865654 6.189013 17 C 6.463242 8.097408 2.300812 7.744390 7.715784 18 C 5.740614 7.617311 1.376348 6.843749 7.044905 19 C 8.882213 11.095543 6.465073 1.159408 9.992573 20 C 6.220213 8.288885 2.455740 5.377792 7.515547 21 C 7.228562 9.254329 3.729591 4.819511 8.481770 22 C 7.971387 10.079572 4.867788 3.501339 9.180512 23 C 7.830504 10.036559 5.070830 2.586425 9.011421 24 C 6.910856 9.155616 4.228670 3.501589 8.108463 25 C 6.047245 8.245345 2.849238 4.820646 7.316177 26 C 3.621670 4.165734 4.410021 11.310548 4.258843 27 C 4.001102 4.543238 5.167536 11.524637 4.470225 28 C 4.963505 4.962367 6.510218 12.848993 5.124943 29 C 5.550942 5.068479 7.178684 13.908859 5.573354 30 C 5.280603 4.723207 6.658417 13.740171 5.399275 31 C 4.366845 4.258938 5.336344 12.503180 4.762342 32 H 2.094521 2.144691 6.882805 10.891463 1.077437 33 H 3.224369 2.146985 6.088957 12.467944 3.140519 34 H 3.496996 5.416916 1.961615 8.143545 4.744195 35 H 5.063493 5.866861 3.314897 10.914437 6.006022 36 H 7.350798 8.954498 3.340548 7.705671 8.581761 37 H 7.624266 9.511535 4.075871 5.620152 8.857427 38 H 8.840901 10.899198 5.825714 3.483120 10.017864 39 H 7.088713 9.347364 4.861807 3.484106 8.220976 40 H 5.505121 7.690774 2.492027 5.632028 6.768378 41 H 3.954694 4.918575 4.919569 10.749640 4.542489 42 H 6.462319 5.754316 8.247159 14.916722 6.339166 43 H 6.035863 5.192075 7.413525 14.629954 6.057788 44 H 3.283718 3.899773 3.763674 10.633874 4.107066 45 H 2.618276 4.195340 2.695623 8.930973 3.814371 46 H 5.622661 7.074584 2.924665 9.531961 6.711083 47 H 6.652016 7.841442 3.442839 10.486266 7.718284 48 H 5.880081 6.795564 4.132832 11.228175 6.761247 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439158 1.547847 0.000000 14 C 4.696056 2.528905 1.560222 0.000000 15 C 5.866763 3.896899 2.549975 1.529058 0.000000 16 C 5.365718 2.892102 2.503824 1.499645 2.477762 17 C 7.054263 4.644507 4.772264 3.903892 4.682955 18 C 6.703047 4.263521 4.238446 3.656525 4.326034 19 C 10.730364 8.836026 8.881286 8.881459 9.192120 20 C 7.544399 5.242694 5.249887 4.912729 5.438202 21 C 8.531258 6.309924 6.508891 6.131036 6.725166 22 C 9.485364 7.381103 7.567883 7.321316 7.829436 23 C 9.563963 7.548669 7.585127 7.508340 7.869316 24 C 8.698363 6.686872 6.541521 6.558260 6.809017 25 C 7.652571 5.486700 5.287326 5.200093 5.508822 26 C 3.289505 2.527679 1.516853 2.516185 3.004276 27 C 4.022393 3.635818 2.525820 3.555063 3.568023 28 C 4.602932 4.770996 3.793498 4.696199 4.572136 29 C 4.614742 5.106151 4.334252 5.072555 5.081146 30 C 3.982062 4.384030 3.832056 4.406772 4.702413 31 C 3.266274 3.081949 2.546910 3.134033 3.707941 32 H 3.123128 4.454046 5.119063 6.635896 7.563722 33 H 1.077244 2.824390 3.702175 4.709048 5.898015 34 H 4.704324 2.636351 1.919525 2.479704 3.009579 35 H 4.634533 2.753614 2.157486 1.089612 2.153875 36 H 7.918914 5.584718 5.822012 4.936899 5.688628 37 H 8.707451 6.489363 6.815452 6.306803 7.009184 38 H 10.311657 8.253855 8.534831 8.253660 8.805329 39 H 9.001785 7.131154 6.870167 7.025385 7.144794 40 H 7.110111 4.980030 4.552567 4.566414 4.737499 41 H 4.530833 3.894654 2.722372 3.780400 3.654375 42 H 5.438127 6.153153 5.413603 6.115844 6.037403 43 H 4.437526 5.042203 4.676269 5.095358 5.453639 44 H 2.639340 1.086296 2.183238 2.663899 4.134573 45 H 3.272498 1.087351 2.157227 2.846409 4.213052 46 H 6.183496 4.174980 2.772044 2.157853 1.088361 47 H 6.752562 4.686185 3.498521 2.163478 1.088354 48 H 5.818312 4.236233 2.805393 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715940 6.598200 5.684344 0.000000 20 C 3.586474 2.530810 1.466033 4.218384 0.000000 21 C 4.714138 3.015062 2.496367 3.708435 1.398893 22 C 5.964673 4.392390 3.763910 2.446757 2.417182 23 C 6.305755 5.195479 4.257333 1.427017 2.791368 24 C 5.521169 4.938339 3.753447 2.446555 2.417678 25 C 4.140533 3.761287 2.479084 3.709155 1.398278 26 C 3.835225 6.192016 5.722831 10.258404 6.734905 27 C 4.828149 7.187975 6.530392 10.534594 7.363233 28 C 6.071597 8.466954 7.874992 11.877487 8.739430 29 C 6.522904 8.911626 8.507897 12.899059 9.517992 30 C 5.829130 8.135027 7.910540 12.682446 9.047154 31 C 4.500065 6.781974 6.560214 11.426554 7.714739 32 H 7.059073 8.501035 7.732365 10.104191 8.038238 33 H 5.474214 7.182857 7.017750 11.440540 8.010880 34 H 2.470605 4.214449 3.203804 7.088411 3.803000 35 H 2.117625 4.259869 4.326763 9.774130 5.691204 36 H 3.478433 1.076107 2.207416 6.598729 2.934285 37 H 4.825378 2.718521 2.721964 4.570572 2.155799 38 H 6.851486 5.050291 4.634635 2.667511 3.396655 39 H 6.157525 5.876036 4.619403 2.667716 3.397221 40 H 3.756285 4.032604 2.677011 4.580307 2.144386 41 H 4.848018 7.102750 6.268851 9.801702 6.920716 42 H 7.580099 9.971387 9.579907 13.921385 10.586448 43 H 6.474547 8.684554 8.601587 13.555197 9.809014 44 H 3.044663 4.662597 4.599647 9.535526 5.744075 45 H 2.631683 3.929778 3.455146 7.854409 4.314507 46 H 2.745165 4.782456 4.140535 8.473148 5.014449 47 H 2.699099 4.526516 4.395800 9.382158 5.560848 48 H 3.427872 5.713625 5.374996 10.150577 6.475079 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421629 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015570 9.053940 8.999725 7.885244 6.674627 27 C 8.706752 9.619120 9.369608 8.139317 7.047009 28 C 10.083737 11.000607 10.733165 9.484533 8.413103 29 C 10.820437 11.834064 11.694413 10.505339 9.356613 30 C 10.279616 11.387097 11.407793 10.316691 9.085830 31 C 8.923619 10.050484 10.126591 9.085126 7.826127 32 H 8.965325 9.528992 9.243428 8.345526 7.704741 33 H 8.978291 10.028634 10.214848 9.380503 8.252746 34 H 5.149419 6.027775 5.844304 4.703565 3.518118 35 H 6.802453 8.064193 8.377854 7.511512 6.139677 36 H 2.909868 4.235157 5.267309 5.289009 4.294268 37 H 1.080595 2.125993 3.378670 3.863240 3.393426 38 H 2.140088 1.080150 2.152042 3.399719 3.862673 39 H 3.863039 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286570 9.087274 8.705624 7.418915 6.424034 42 H 11.895001 12.899967 12.734553 11.526071 10.397057 43 H 10.990453 12.148147 12.253614 11.212476 9.951780 44 H 6.707956 7.877720 8.206738 7.445649 6.197813 45 H 5.310384 6.355943 6.568171 5.796780 4.630997 46 H 6.362806 7.338521 7.212654 6.061711 4.842007 47 H 6.749243 7.894669 8.044682 7.085025 5.784452 48 H 7.780736 8.868358 8.852771 7.736731 6.467187 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425216 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390002 2.373276 2.711019 2.385951 1.380404 32 H 5.139048 5.138087 5.713525 6.260412 6.255951 33 H 3.393427 4.306804 4.736384 4.447838 3.557539 34 H 3.181755 3.591551 4.973207 5.854977 5.614918 35 H 2.709642 3.938199 4.876654 4.949766 4.038842 36 H 7.235001 8.256654 9.528898 9.938489 9.113457 37 H 8.326216 9.154283 10.513633 11.135713 10.472690 38 H 10.034545 10.646553 12.028948 12.830341 12.335234 39 H 8.101293 8.173111 9.470019 10.584968 10.536362 40 H 5.845855 6.097954 7.446160 8.444951 8.270379 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898794 4.197542 5.176103 5.236877 4.263336 45 H 3.443767 4.433342 5.668867 6.124766 5.451779 46 H 3.360037 3.611765 4.716660 5.485270 5.324348 47 H 3.995970 4.611111 5.522656 5.913011 5.448148 48 H 2.664146 3.038906 3.795322 4.214927 3.949895 31 32 33 34 35 31 C 0.000000 32 H 5.718184 0.000000 33 H 2.931699 4.152732 0.000000 34 H 4.416221 5.387786 5.245901 0.000000 35 H 2.804194 7.004727 4.399333 3.488919 0.000000 36 H 7.763603 9.348421 8.016994 5.250815 5.199752 37 H 9.098610 9.414047 9.050830 5.696948 6.828784 38 H 10.984076 10.350225 10.833013 7.057770 8.936620 39 H 9.377547 8.349911 9.752990 4.964088 8.038097 40 H 7.067431 7.169640 7.724802 2.691296 5.585025 41 H 3.358316 5.064840 5.006045 3.154308 4.414028 42 H 3.376734 6.944060 5.221601 6.904315 5.947109 43 H 2.129375 6.934717 3.784772 6.532454 4.530395 44 H 2.971867 5.153340 2.541464 3.533684 2.451239 45 H 4.131009 4.682106 3.705333 2.395319 3.255522 46 H 4.353264 7.438465 6.391701 2.553103 3.054028 47 H 4.500954 8.579770 6.691604 3.837540 2.508618 48 H 3.199574 7.595506 5.774692 3.652759 2.478189 36 37 38 39 40 36 H 0.000000 37 H 2.263696 0.000000 38 H 4.686247 2.449369 0.000000 39 H 6.303978 4.943485 4.291451 0.000000 40 H 4.768685 4.285772 4.942300 2.466036 0.000000 41 H 8.176004 8.844881 10.138405 7.348734 5.422986 42 H 10.993691 12.213719 13.901017 11.566990 9.466472 43 H 9.610222 11.098958 13.062603 11.485905 9.182576 44 H 5.522628 6.719370 8.685130 7.983291 5.777348 45 H 4.826419 5.502928 7.206500 6.318638 4.272382 46 H 5.800072 6.802252 8.358602 6.287279 3.970759 47 H 5.429685 6.936703 8.818370 7.499614 5.132924 48 H 6.718211 8.072451 9.857064 7.990509 5.625089 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657500 6.246342 4.715460 0.000000 45 H 4.478293 7.181650 6.118512 1.767101 0.000000 46 H 3.371582 6.436942 6.187926 4.651614 4.331816 47 H 4.720293 6.816459 6.074746 4.766784 4.906346 48 H 3.315860 5.104028 4.705308 4.427655 4.776917 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389118 0.0704132 0.0657428 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6401894460 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6003376126 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= -0.000028 -0.000013 0.000018 Rot= 1.000000 0.000001 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1625. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1301 829. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1625. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2904 2688. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000123 0.000005662 0.000002178 2 9 0.000002861 0.000004358 0.000001981 3 9 -0.000002698 -0.000002385 -0.000001287 4 8 -0.000001179 -0.000001295 -0.000000512 5 7 0.000004800 -0.000001293 -0.000000073 6 7 0.000004652 -0.000003614 -0.000000636 7 7 0.000007227 -0.000003031 -0.000000186 8 7 -0.000001487 0.000001310 0.000000337 9 7 -0.000003686 -0.000007395 -0.000003337 10 6 0.000006203 -0.000004898 -0.000001207 11 6 0.000006435 -0.000000727 0.000000499 12 6 0.000003055 0.000000400 0.000000565 13 6 0.000000468 0.000000867 0.000000309 14 6 -0.000001166 0.000003128 0.000001154 15 6 -0.000004017 0.000003412 0.000000868 16 6 -0.000000925 0.000003009 0.000001081 17 6 -0.000000276 0.000004020 0.000001550 18 6 -0.000001114 0.000001638 0.000000414 19 6 -0.000003133 -0.000005921 -0.000002628 20 6 -0.000001647 -0.000000225 -0.000000253 21 6 -0.000000874 -0.000000058 -0.000000108 22 6 -0.000001349 -0.000001851 -0.000000939 23 6 -0.000002731 -0.000003943 -0.000001831 24 6 -0.000003497 -0.000004204 -0.000002081 25 6 -0.000002798 -0.000002399 -0.000001271 26 6 0.000000149 0.000000895 0.000000321 27 6 -0.000001208 -0.000000868 -0.000000505 28 6 -0.000001400 -0.000000735 -0.000000374 29 6 -0.000000041 0.000001076 0.000000346 30 6 0.000001403 0.000002720 0.000001198 31 6 0.000001458 0.000002560 0.000001153 32 1 0.000006551 -0.000006629 -0.000001765 33 1 0.000006800 0.000000840 0.000001188 34 1 -0.000001297 -0.000001141 -0.000000686 35 1 -0.000000137 0.000004732 0.000001817 36 1 0.000000139 0.000004817 0.000001905 37 1 0.000000148 0.000001599 0.000000624 38 1 -0.000000797 -0.000001696 -0.000000739 39 1 -0.000004411 -0.000005829 -0.000002795 40 1 -0.000003511 -0.000002527 -0.000001383 41 1 -0.000002298 -0.000002212 -0.000001154 42 1 -0.000000173 0.000001060 0.000000400 43 1 0.000002398 0.000004155 0.000001903 44 1 0.000004039 0.000002296 0.000001386 45 1 0.000003153 0.000000089 0.000000413 46 1 -0.000005043 0.000001760 0.000000053 47 1 -0.000004965 0.000005004 0.000001304 48 1 -0.000004202 0.000003469 0.000000803 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007395 RMS 0.000002782 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 0.000000051 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= 1.73D-11 DEPred=-2.59D-11 R=-6.67D-01 Trust test=-6.67D-01 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-5.55370559D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18302823D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003771 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 0.00000 0.00000 0.00000 0.00000 3.27146 R2 3.23498 -0.00000 0.00000 0.00000 0.00000 3.23498 R3 2.56207 0.00000 0.00000 0.00000 0.00000 2.56207 R4 2.53989 0.00000 0.00000 0.00000 0.00000 2.53989 R5 2.65512 -0.00000 0.00000 -0.00000 -0.00000 2.65512 R6 1.83792 -0.00000 0.00000 -0.00000 -0.00000 1.83791 R7 2.54863 0.00000 0.00000 0.00000 0.00000 2.54863 R8 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R9 2.72579 0.00000 0.00000 0.00000 0.00000 2.72579 R10 2.49241 -0.00000 0.00000 -0.00000 -0.00000 2.49241 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49187 -0.00000 0.00000 -0.00000 -0.00000 2.49187 R13 2.45953 -0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19096 -0.00000 0.00000 -0.00000 -0.00000 2.19096 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92501 -0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05480 0.00000 0.00000 0.00000 0.00000 2.05480 R21 2.94839 0.00000 0.00000 0.00000 0.00000 2.94839 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05907 0.00000 0.00000 -0.00000 -0.00000 2.05907 R26 2.05670 -0.00000 0.00000 -0.00000 -0.00000 2.05670 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58397 -0.00000 0.00000 -0.00000 -0.00000 2.58397 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69667 0.00000 0.00000 0.00000 0.00000 2.69667 R33 2.64352 -0.00000 0.00000 -0.00000 -0.00000 2.64352 R34 2.64236 0.00000 0.00000 0.00000 0.00000 2.64236 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64087 0.00000 0.00000 0.00000 0.00000 2.64087 R40 2.61221 -0.00000 0.00000 -0.00000 -0.00000 2.61221 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62874 0.00000 0.00000 0.00000 0.00000 2.62874 R44 2.62672 0.00000 0.00000 0.00000 0.00000 2.62672 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 -0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85433 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00150 D104 3.13876 -0.00000 0.00000 -0.00000 -0.00000 3.13875 D105 0.02865 0.00000 0.00000 -0.00000 -0.00000 0.02865 D106 -3.13394 -0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11940 0.00000 0.00000 0.00000 0.00000 -3.11940 D108 0.00120 -0.00000 0.00000 0.00000 0.00000 0.00120 D109 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D110 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D111 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D112 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D113 -3.13827 0.00000 0.00000 0.00000 0.00000 -3.13827 D114 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D115 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D116 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D117 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D118 3.13423 -0.00000 0.00000 0.00000 0.00000 3.13423 D119 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12265 -0.00000 0.00000 -0.00000 -0.00000 3.12265 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 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 0.000038 0.000004 NO Predicted change in Energy=-2.198469D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902559 8.103161 6.706894 2 9 0 -1.698136 11.030767 3.033317 3 9 0 2.321061 9.169928 -0.074333 4 8 0 1.177347 8.315341 4.492187 5 7 0 1.079663 11.286619 4.980819 6 7 0 2.365388 11.070319 5.325864 7 7 0 2.158739 13.024932 4.211956 8 7 0 -0.480472 7.326281 6.511766 9 7 0 3.576948 4.014948 12.028671 10 6 0 2.968332 12.140035 4.844472 11 6 0 0.977414 12.448243 4.315456 12 6 0 0.046911 10.313776 5.240815 13 6 0 0.063493 9.133604 4.239441 14 6 0 -1.258088 8.319197 4.395835 15 6 0 -1.262396 7.089511 3.487062 16 6 0 -1.427846 7.895330 5.824280 17 6 0 -2.170509 7.374875 8.072263 18 6 0 -0.877182 7.027856 7.795470 19 6 0 2.820673 4.525121 11.313130 20 6 0 0.069113 6.385339 8.712503 21 6 0 -0.209279 6.270943 10.078633 22 6 0 0.686436 5.660023 10.934123 23 6 0 1.889783 5.153201 10.432598 24 6 0 2.181268 5.264678 9.070398 25 6 0 1.275629 5.875340 8.223215 26 6 0 0.192692 9.629688 2.811837 27 6 0 1.221299 9.171735 1.994937 28 6 0 1.317616 9.628092 0.693559 29 6 0 0.423891 10.533478 0.153342 30 6 0 -0.604495 11.000359 0.960162 31 6 0 -0.698082 10.542385 2.259015 32 1 0 4.028998 12.289411 4.960848 33 1 0 0.037725 12.824087 3.946431 34 1 0 0.992104 7.854240 5.328242 35 1 0 -2.085123 8.974982 4.125258 36 1 0 -2.727341 7.232238 8.981988 37 1 0 -1.127408 6.672898 10.482564 38 1 0 0.464629 5.578258 11.988087 39 1 0 3.110511 4.872002 8.683990 40 1 0 1.494766 5.956423 7.169151 41 1 0 1.937717 8.464931 2.381627 42 1 0 0.534355 10.864941 -0.868187 43 1 0 -1.329095 11.713537 0.596347 44 1 0 -0.907563 10.831492 5.209366 45 1 0 0.199096 9.920984 6.243255 46 1 0 -0.411927 6.452167 3.721638 47 1 0 -2.177887 6.517980 3.627576 48 1 0 -1.197569 7.387335 2.442088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849400 0.000000 3 F 8.626080 5.410560 0.000000 4 O 4.647105 4.215477 4.784507 0.000000 5 N 5.382549 3.402116 5.619254 3.012773 0.000000 6 N 6.201817 4.665786 5.724996 3.113899 1.348677 7 N 7.487675 4.499040 5.767120 4.818911 2.185700 8 N 2.551103 5.225470 7.390827 2.793797 4.523505 9 N 9.328388 12.568398 13.214908 9.002781 10.430046 10 C 7.364260 5.127053 5.782312 4.237926 2.077012 11 C 6.297055 3.288112 5.641186 4.141508 1.342585 12 C 3.966810 2.903844 5.893297 2.414969 1.442428 13 C 3.993445 2.856099 4.868941 1.405029 2.493535 14 C 2.844636 3.066384 5.789340 2.437343 3.822680 15 C 3.752992 3.991147 5.463775 2.909516 5.033117 16 C 1.731180 4.206364 7.104403 2.955996 4.301147 17 C 1.711879 6.243369 9.474357 4.990948 5.951671 18 C 2.538391 6.274979 8.760767 4.097607 5.467043 19 C 8.171608 11.458551 12.308460 7.974431 9.425876 20 C 3.975452 7.546941 9.488609 4.771180 6.242533 21 C 4.688220 8.631866 10.857692 6.108247 7.266780 22 C 6.059643 9.846513 11.669514 6.985002 8.200917 23 C 6.749050 10.107834 11.256807 6.767213 8.246029 24 C 6.283982 9.205646 9.944679 5.592353 7.362198 25 C 4.971888 7.896629 8.988690 4.459129 6.311376 26 C 5.204069 2.363749 3.615427 2.349602 2.869951 27 C 6.352212 3.613493 2.343365 2.640379 3.661733 28 C 7.503033 4.066538 1.344051 4.021513 4.603036 29 C 7.740850 3.611724 2.347415 4.930863 4.929686 30 C 6.833724 2.344130 3.602712 4.781160 4.368526 31 C 5.531109 1.355791 4.055043 3.669335 3.335039 32 H 8.283710 6.172489 6.164517 4.913735 3.115215 33 H 6.209072 2.657628 5.893475 4.682455 2.125889 34 H 4.138966 4.753356 5.717078 0.972583 3.451028 35 H 2.844841 2.359735 6.090076 3.348653 4.011424 36 H 2.442388 7.132656 10.547889 6.047976 6.851324 37 H 4.410498 8.649164 11.383109 6.625264 7.511776 38 H 6.753080 10.704920 12.721967 8.011748 9.058999 39 H 7.106780 9.642800 9.787934 5.758899 7.680178 40 H 4.915144 7.283455 7.967274 3.582092 5.776858 41 H 6.501314 4.497515 2.583741 2.248333 3.931155 42 H 8.764797 4.498138 2.587584 5.970553 5.889486 43 H 7.269758 2.557575 4.499266 5.745221 5.020755 44 H 3.696808 2.323769 6.411106 3.345477 2.051449 45 H 3.624874 3.890349 6.706620 2.569301 2.057693 46 H 4.223835 4.805382 5.409699 2.567285 5.213665 47 H 3.538383 4.576959 6.401366 3.903287 5.931511 48 H 4.648438 3.724879 4.678757 3.271747 5.180286 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850062 6.687988 0.000000 9 N 9.806822 12.012168 7.606828 0.000000 10 C 1.318929 1.355934 6.151938 10.862789 0.000000 11 C 2.201380 1.318640 5.760530 11.720569 2.082932 12 C 2.440272 3.587302 3.289160 9.910167 3.467998 13 C 3.198421 4.419642 2.953942 9.960779 4.224071 14 C 4.643619 5.818286 2.463277 10.008213 5.715129 15 C 5.691120 6.889039 3.133098 10.287433 6.726768 16 C 4.971679 6.463435 1.301527 8.865653 6.189016 17 C 6.463232 8.097376 2.300812 7.744387 7.715768 18 C 5.740620 7.617303 1.376347 6.843748 7.044909 19 C 8.882244 11.095568 6.465072 1.159408 9.992611 20 C 6.220228 8.288887 2.455740 5.377791 7.515561 21 C 7.228536 9.254285 3.729588 4.819511 8.481740 22 C 7.971371 10.079539 4.867785 3.501338 9.180494 23 C 7.830531 10.036577 5.070829 2.586425 9.011453 24 C 6.910926 9.155682 4.228671 3.501590 8.108543 25 C 6.047315 8.245407 2.849241 4.820646 7.316252 26 C 3.621651 4.165735 4.410023 11.310549 4.258828 27 C 4.001080 4.543247 5.167540 11.524642 4.470210 28 C 4.963476 4.962371 6.510222 12.848998 5.124919 29 C 5.550910 5.068470 7.178687 13.908863 5.573321 30 C 5.280573 4.723189 6.658419 13.740172 5.399242 31 C 4.366821 4.258925 5.336345 12.503180 4.762317 32 H 2.094521 2.144691 6.882828 10.891520 1.077437 33 H 3.224369 2.146985 6.088953 12.467945 3.140519 34 H 3.497010 5.416935 1.961619 8.143546 4.744213 35 H 5.063491 5.866854 3.314897 10.914437 6.006016 36 H 7.350782 8.954456 3.340548 7.705667 8.581737 37 H 7.624204 9.511447 4.075864 5.620152 8.857356 38 H 8.840862 10.899137 5.825710 3.483119 10.017819 39 H 7.088819 9.347472 4.861811 3.484106 8.221097 40 H 5.505236 7.690883 2.492033 5.632029 6.768500 41 H 3.954678 4.918593 4.919574 10.749646 4.542484 42 H 6.462285 5.754305 8.247163 14.916727 6.339130 43 H 6.035832 5.192049 7.413525 14.629955 6.057751 44 H 3.283720 3.899771 3.763663 10.633863 4.107066 45 H 2.618281 4.195339 2.695625 8.930968 3.814374 46 H 5.622664 7.074600 2.924652 9.531945 6.711091 47 H 6.652016 7.841444 3.442836 10.486262 7.718284 48 H 5.880068 6.795567 4.132824 11.228160 6.761238 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439165 1.547846 0.000000 14 C 4.696057 2.528904 1.560223 0.000000 15 C 5.866770 3.896899 2.549976 1.529057 0.000000 16 C 5.365709 2.892096 2.503823 1.499645 2.477763 17 C 7.054224 4.644479 4.772255 3.903893 4.682966 18 C 6.703031 4.263506 4.238442 3.656524 4.326034 19 C 10.730374 8.836023 8.881286 8.881457 9.192111 20 C 7.544391 5.242683 5.249883 4.912727 5.438199 21 C 8.531207 6.309883 6.508871 6.131031 6.725171 22 C 9.485324 7.381069 7.567866 7.321311 7.829438 23 C 9.563968 7.548664 7.585126 7.508337 7.869307 24 C 8.698411 6.686896 6.541537 6.558261 6.809000 25 C 7.652618 5.486727 5.287344 5.200095 5.508804 26 C 3.289515 2.527679 1.516853 2.516187 3.004282 27 C 4.022412 3.635818 2.525820 3.555066 3.568029 28 C 4.602948 4.770995 3.793498 4.696202 4.572146 29 C 4.614749 5.106150 4.334252 5.072558 5.081157 30 C 3.982060 4.384029 3.832056 4.406775 4.702424 31 C 3.266271 3.081949 2.546910 3.134035 3.707950 32 H 3.123128 4.454047 5.119059 6.635896 7.563719 33 H 1.077243 2.824390 3.702186 4.709048 5.898025 34 H 4.704340 2.636352 1.919525 2.479703 3.009572 35 H 4.634528 2.753616 2.157487 1.089612 2.153875 36 H 7.918866 5.584687 5.822001 4.936900 5.688642 37 H 8.707359 6.489295 6.815416 6.306793 7.009197 38 H 10.311592 8.253806 8.534806 8.253653 8.805336 39 H 9.001868 7.131200 6.870196 7.025389 7.144769 40 H 7.110201 4.980089 4.552606 4.566419 4.737469 41 H 4.530855 3.894654 2.722372 3.780402 3.654379 42 H 5.438133 6.153152 5.413603 6.115848 6.037415 43 H 4.437516 5.042202 4.676269 5.095360 5.453650 44 H 2.639336 1.086296 2.183238 2.663893 4.134569 45 H 3.272495 1.087351 2.157227 2.846413 4.213052 46 H 6.183511 4.174979 2.772048 2.157853 1.088361 47 H 6.752564 4.686185 3.498522 2.163478 1.088354 48 H 5.818320 4.236232 2.805390 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715938 6.598198 5.684343 0.000000 20 C 3.586473 2.530809 1.466033 4.218383 0.000000 21 C 4.714134 3.015063 2.496367 3.708435 1.398893 22 C 5.964670 4.392390 3.763910 2.446757 2.417182 23 C 6.305754 5.195477 4.257332 1.427017 2.791367 24 C 5.521170 4.938336 3.753446 2.446555 2.417678 25 C 4.140534 3.761284 2.479084 3.709155 1.398279 26 C 3.835225 6.192009 5.722827 10.258405 6.734903 27 C 4.828151 7.187973 6.530392 10.534598 7.363235 28 C 6.071600 8.466952 7.874993 11.877491 8.739432 29 C 6.522905 8.911622 8.507896 12.899062 9.517992 30 C 5.829130 8.135018 7.910535 12.682446 9.047151 31 C 4.500064 6.781963 6.560208 11.426553 7.714735 32 H 7.059079 8.501026 7.732376 10.104244 8.038262 33 H 5.474200 7.182806 7.017724 11.440538 8.010862 34 H 2.470607 4.214446 3.203803 7.088412 3.802999 35 H 2.117625 4.259869 4.326763 9.774130 5.691204 36 H 3.478434 1.076107 2.207416 6.598725 2.934283 37 H 4.825372 2.718525 2.721963 4.570572 2.155798 38 H 6.851482 5.050293 4.634634 2.667511 3.396655 39 H 6.157528 5.876032 4.619402 2.667716 3.397220 40 H 3.756288 4.032599 2.677010 4.580308 2.144386 41 H 4.848022 7.102751 6.268855 9.801707 6.920720 42 H 7.580101 9.971384 9.579906 13.921388 10.586449 43 H 6.474545 8.684543 8.601581 13.555196 9.809009 44 H 3.044645 4.662555 4.599620 9.535513 5.744053 45 H 2.631683 3.929754 3.455132 7.854403 4.314495 46 H 2.745162 4.782461 4.140530 8.473132 5.014439 47 H 2.699104 4.526540 4.395810 9.382155 5.560853 48 H 3.427872 5.713636 5.374995 10.150563 6.475074 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782773 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015552 9.053925 8.999725 7.885260 6.674645 27 C 8.706739 9.619109 9.369611 8.139336 7.047029 28 C 10.083724 11.000597 10.733169 9.484552 8.413123 29 C 10.820422 11.834050 11.694415 10.505357 9.356632 30 C 10.279596 11.387080 11.407792 10.316707 9.085847 31 C 8.923597 10.050466 10.126590 9.085141 7.826144 32 H 8.965304 9.528983 9.243472 8.345620 7.704828 33 H 8.978231 10.028584 10.214841 9.380538 8.252780 34 H 5.149405 6.027763 5.844304 4.703581 3.518138 35 H 6.802448 8.064189 8.377853 7.511515 6.139681 36 H 2.909872 4.235158 5.267305 5.289003 4.294261 37 H 1.080596 2.125994 3.378671 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399719 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136478 1.079651 41 H 8.286560 9.087266 8.705629 7.418935 6.424055 42 H 11.894986 12.899955 12.734555 11.526090 10.397076 43 H 10.990431 12.148128 12.253612 11.212492 9.951796 44 H 6.707904 7.877676 8.206722 7.445661 6.197827 45 H 5.310339 6.355906 6.568163 5.796803 4.631026 46 H 6.362806 7.338518 7.212640 6.061685 4.841980 47 H 6.749265 7.894686 8.044680 7.085005 5.784432 48 H 7.780737 8.868356 8.852759 7.736711 6.467168 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390003 2.373276 2.711019 2.385951 1.380404 32 H 5.139029 5.138065 5.713490 6.260369 6.255909 33 H 3.393450 4.306838 4.736421 4.447869 3.557560 34 H 3.181755 3.591552 4.973208 5.854979 5.614919 35 H 2.709641 3.938198 4.876653 4.949766 4.038842 36 H 7.234993 8.256651 9.528896 9.938483 9.113446 37 H 8.326182 9.154257 10.513607 11.135683 10.472654 38 H 10.034520 10.646534 12.028929 12.830319 12.335207 39 H 8.101323 8.173143 9.470051 10.584999 10.536392 40 H 5.845892 6.097992 7.446196 8.444986 8.270413 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140641 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898799 4.197547 5.176109 5.236885 4.263343 45 H 3.443766 4.433338 5.668863 6.124764 5.451778 46 H 3.360050 3.611782 4.716681 5.485292 5.324367 47 H 3.995973 4.611116 5.522662 5.913017 5.448154 48 H 2.664149 3.038906 3.795327 4.214939 3.949910 31 32 33 34 35 31 C 0.000000 32 H 5.718154 0.000000 33 H 2.931714 4.152732 0.000000 34 H 4.416221 5.387805 5.245915 0.000000 35 H 2.804193 7.004721 4.399326 3.488919 0.000000 36 H 7.763591 9.348405 8.016933 5.250811 5.199753 37 H 9.098572 9.413983 9.050729 5.696923 6.828773 38 H 10.984048 10.350188 10.832937 7.057752 8.936613 39 H 9.377577 8.350052 9.753059 4.964116 8.038103 40 H 7.067466 7.169774 7.724876 2.691343 5.585032 41 H 3.358316 5.064828 5.006079 3.154309 4.414028 42 H 3.376734 6.944011 5.221632 6.904316 5.947109 43 H 2.129375 6.934671 3.784783 6.532455 4.530394 44 H 2.971874 5.153341 2.541458 3.533680 2.451237 45 H 4.131010 4.682110 3.705328 2.395317 3.255532 46 H 4.353278 7.438472 6.391720 2.553094 3.054028 47 H 4.500958 8.579769 6.691606 3.837537 2.508616 48 H 3.199586 7.595492 5.774710 3.652746 2.478193 36 37 38 39 40 36 H 0.000000 37 H 2.263709 0.000000 38 H 4.686252 2.449371 0.000000 39 H 6.303970 4.943486 4.291451 0.000000 40 H 4.768676 4.285771 4.942301 2.466038 0.000000 41 H 8.176005 8.844860 10.138390 7.348767 5.423025 42 H 10.993686 12.213690 13.900995 11.567022 9.466506 43 H 9.610208 11.098919 13.062574 11.485934 9.182609 44 H 5.522581 6.719290 8.685070 7.983324 5.777391 45 H 4.826391 5.502855 7.206447 6.318683 4.272445 46 H 5.800080 6.802261 8.358604 6.287244 3.970716 47 H 5.429714 6.936740 8.818396 7.499582 5.132882 48 H 6.718225 8.072459 9.857067 7.990482 5.625060 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517424 0.000000 44 H 4.657503 6.246350 4.715467 0.000000 45 H 4.478288 7.181648 6.118512 1.767102 0.000000 46 H 3.371598 6.436965 6.187944 4.651610 4.331812 47 H 4.720297 6.816466 6.074751 4.766777 4.906349 48 H 3.315854 5.104040 4.705325 4.427657 4.776916 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389124 0.0704131 0.0657429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6407155896 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6008637453 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= 0.000027 0.000010 -0.000014 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1897. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1363 31. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3445. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2290 229. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 A.U. after 4 cycles NFock= 4 Conv=0.57D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000104 0.000005628 0.000002219 2 9 0.000002908 0.000004193 0.000002021 3 9 -0.000002738 -0.000002398 -0.000001223 4 8 -0.000000960 -0.000001351 -0.000000783 5 7 0.000004602 -0.000001359 0.000000301 6 7 0.000004435 -0.000003725 -0.000001158 7 7 0.000007672 -0.000003145 -0.000000400 8 7 -0.000001398 0.000001211 0.000000236 9 7 -0.000003577 -0.000007457 -0.000003274 10 6 0.000006182 -0.000004373 -0.000000841 11 6 0.000006359 -0.000001099 0.000000465 12 6 0.000003199 0.000000780 0.000000630 13 6 0.000000087 0.000000693 0.000000381 14 6 -0.000001118 0.000003160 0.000000987 15 6 -0.000004022 0.000003364 0.000000756 16 6 -0.000000844 0.000003287 0.000001128 17 6 -0.000000325 0.000004002 0.000001499 18 6 -0.000001074 0.000001770 0.000000562 19 6 -0.000003306 -0.000005807 -0.000002725 20 6 -0.000001595 -0.000000286 -0.000000316 21 6 -0.000000904 -0.000000032 -0.000000110 22 6 -0.000001382 -0.000001936 -0.000000861 23 6 -0.000002577 -0.000004026 -0.000001838 24 6 -0.000003365 -0.000004197 -0.000001960 25 6 -0.000002984 -0.000002304 -0.000001285 26 6 0.000000129 0.000000818 0.000000400 27 6 -0.000001291 -0.000000830 -0.000000468 28 6 -0.000001278 -0.000000713 -0.000000522 29 6 -0.000000078 0.000000999 0.000000434 30 6 0.000001338 0.000002749 0.000001243 31 6 0.000001425 0.000002665 0.000001210 32 1 0.000006526 -0.000006693 -0.000001759 33 1 0.000006770 0.000000942 0.000001157 34 1 -0.000001344 -0.000001211 -0.000000554 35 1 -0.000000085 0.000004746 0.000001798 36 1 0.000000102 0.000004810 0.000001826 37 1 0.000000156 0.000001499 0.000000597 38 1 -0.000000801 -0.000001723 -0.000000772 39 1 -0.000004426 -0.000005799 -0.000002778 40 1 -0.000003497 -0.000002491 -0.000001418 41 1 -0.000002252 -0.000002283 -0.000001126 42 1 -0.000000168 0.000001064 0.000000379 43 1 0.000002433 0.000004142 0.000001892 44 1 0.000004076 0.000002378 0.000001413 45 1 0.000003077 0.000000049 0.000000409 46 1 -0.000005000 0.000001756 0.000000063 47 1 -0.000004970 0.000005030 0.000001333 48 1 -0.000004220 0.000003504 0.000000834 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007672 RMS 0.000002782 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 0.000000058 Search for a local minimum. Step number 199 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 199 DE= -2.27D-11 DEPred=-2.20D-11 R= 1.03D+00 Trust test= 1.03D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-6.37830543D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18302833D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004024 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 0.00000 0.00000 0.00000 0.00000 3.27146 R2 3.23498 -0.00000 0.00000 -0.00000 -0.00000 3.23498 R3 2.56207 -0.00000 0.00000 -0.00000 -0.00000 2.56207 R4 2.53989 -0.00000 0.00000 -0.00000 -0.00000 2.53989 R5 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R6 1.83791 0.00000 0.00000 0.00000 0.00000 1.83792 R7 2.54863 -0.00000 0.00000 -0.00000 -0.00000 2.54863 R8 2.53712 0.00000 0.00000 -0.00000 -0.00000 2.53712 R9 2.72579 -0.00000 0.00000 -0.00000 -0.00000 2.72579 R10 2.49241 0.00000 0.00000 0.00000 0.00000 2.49241 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49187 0.00000 0.00000 0.00000 0.00000 2.49187 R13 2.45953 0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19096 0.00000 0.00000 0.00000 0.00000 2.19096 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05480 0.00000 0.00000 -0.00000 -0.00000 2.05480 R21 2.94839 -0.00000 0.00000 -0.00000 -0.00000 2.94839 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 -0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05907 -0.00000 0.00000 0.00000 0.00000 2.05907 R26 2.05670 0.00000 0.00000 0.00000 0.00000 2.05670 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58397 0.00000 0.00000 0.00000 0.00000 2.58397 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69667 -0.00000 0.00000 -0.00000 -0.00000 2.69667 R33 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R34 2.64236 -0.00000 0.00000 -0.00000 -0.00000 2.64236 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64087 -0.00000 0.00000 -0.00000 -0.00000 2.64087 R40 2.61221 0.00000 0.00000 0.00000 0.00000 2.61221 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62874 -0.00000 0.00000 -0.00000 -0.00000 2.62874 R44 2.62672 -0.00000 0.00000 -0.00000 -0.00000 2.62672 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85433 -0.00000 0.00000 -0.00000 -0.00000 1.85433 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12737 -0.00000 0.00000 -0.00000 -0.00000 2.12737 A5 2.23743 0.00000 0.00000 0.00000 0.00000 2.23743 A6 1.78478 0.00000 0.00000 0.00000 0.00000 1.78478 A7 1.78531 -0.00000 0.00000 -0.00000 -0.00000 1.78531 A8 1.95806 -0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01154 -0.00000 0.00000 -0.00000 -0.00000 2.01154 A10 2.12122 -0.00000 0.00000 -0.00000 -0.00000 2.12122 A11 2.15039 0.00000 0.00000 0.00000 0.00000 2.15040 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13894 0.00000 0.00000 0.00000 0.00000 2.13894 A14 2.21680 -0.00000 0.00000 -0.00000 -0.00000 2.21680 A15 1.97138 -0.00000 0.00000 -0.00000 -0.00000 1.97138 A16 1.87805 0.00000 0.00000 0.00000 0.00000 1.87805 A17 1.88557 0.00000 0.00000 -0.00000 -0.00000 1.88557 A18 1.93271 0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.89600 0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89846 -0.00000 0.00000 -0.00000 -0.00000 1.89845 A21 1.91363 0.00000 0.00000 0.00000 0.00000 1.91363 A22 1.92781 -0.00000 0.00000 0.00000 0.00000 1.92782 A23 1.86737 0.00000 0.00000 -0.00000 -0.00000 1.86737 A24 1.90082 0.00000 0.00000 0.00000 0.00000 1.90082 A25 1.93953 -0.00000 0.00000 -0.00000 -0.00000 1.93953 A26 1.91474 -0.00000 0.00000 -0.00000 -0.00000 1.91474 A27 1.94185 -0.00000 0.00000 0.00000 0.00000 1.94185 A28 1.91654 0.00000 0.00000 0.00000 0.00000 1.91654 A29 1.87956 0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.91611 -0.00000 0.00000 -0.00000 -0.00000 1.91611 A31 1.91165 0.00000 0.00000 -0.00000 -0.00000 1.91165 A32 1.89729 0.00000 0.00000 -0.00000 -0.00000 1.89729 A33 1.91840 0.00000 0.00000 -0.00000 -0.00000 1.91840 A34 1.92619 -0.00000 0.00000 -0.00000 -0.00000 1.92619 A35 1.92875 -0.00000 0.00000 -0.00000 -0.00000 1.92875 A36 1.89860 0.00000 0.00000 0.00000 0.00000 1.89860 A37 1.89715 0.00000 0.00000 0.00000 0.00000 1.89715 A38 1.89412 0.00000 0.00000 0.00000 0.00000 1.89412 A39 1.98586 0.00000 0.00000 -0.00000 -0.00000 1.98586 A40 2.15092 0.00000 0.00000 -0.00000 -0.00000 2.15092 A41 2.14637 -0.00000 0.00000 0.00000 0.00000 2.14637 A42 1.92942 0.00000 0.00000 0.00000 0.00000 1.92942 A43 2.10526 -0.00000 0.00000 -0.00000 -0.00000 2.10526 A44 2.24838 0.00000 0.00000 0.00000 0.00000 2.24839 A45 1.98931 -0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08563 -0.00000 0.00000 0.00000 0.00000 2.08563 A47 2.20822 0.00000 0.00000 0.00000 0.00000 2.20822 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.09200 -0.00000 0.00000 0.00000 0.00000 2.09200 A50 2.07558 -0.00000 0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09869 -0.00000 0.00000 0.00000 0.00000 2.09869 A53 2.07607 -0.00000 0.00000 -0.00000 -0.00000 2.07607 A54 2.08995 0.00000 0.00000 0.00000 0.00000 2.08995 A55 2.09985 -0.00000 0.00000 -0.00000 -0.00000 2.09985 A56 2.09336 0.00000 0.00000 -0.00000 -0.00000 2.09336 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09498 0.00000 0.00000 0.00000 0.00000 2.09498 A59 2.09444 -0.00000 0.00000 -0.00000 -0.00000 2.09444 A60 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A61 2.09333 -0.00000 0.00000 0.00000 0.00000 2.09333 A62 2.10009 -0.00000 0.00000 -0.00000 -0.00000 2.10009 A63 2.10828 0.00000 0.00000 0.00000 0.00000 2.10828 A64 2.08217 -0.00000 0.00000 0.00000 0.00000 2.08217 A65 2.09272 0.00000 0.00000 -0.00000 -0.00000 2.09272 A66 2.10367 0.00000 0.00000 -0.00000 -0.00000 2.10367 A67 2.13468 -0.00000 0.00000 0.00000 0.00000 2.13468 A68 2.04482 0.00000 0.00000 0.00000 0.00000 2.04482 A69 2.08939 -0.00000 0.00000 0.00000 0.00000 2.08939 A70 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A71 2.10338 0.00000 0.00000 -0.00000 -0.00000 2.10338 A72 2.06839 -0.00000 0.00000 -0.00000 -0.00000 2.06839 A73 2.07459 0.00000 0.00000 0.00000 0.00000 2.07459 A74 2.14020 -0.00000 0.00000 -0.00000 -0.00000 2.14020 A75 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 A76 2.09992 -0.00000 0.00000 -0.00000 -0.00000 2.09992 A77 2.12063 -0.00000 0.00000 -0.00000 -0.00000 2.12063 A78 2.07782 -0.00000 0.00000 -0.00000 -0.00000 2.07782 A79 2.12174 0.00000 0.00000 -0.00000 -0.00000 2.12174 A80 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A81 2.07383 -0.00000 0.00000 -0.00000 -0.00000 2.07383 A82 2.05767 0.00000 0.00000 0.00000 0.00000 2.05767 A83 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 A85 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D1 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D2 3.13293 -0.00000 0.00000 -0.00001 -0.00001 3.13291 D3 0.00533 0.00000 0.00000 0.00000 0.00000 0.00533 D4 -3.12095 0.00000 0.00000 -0.00000 -0.00000 -3.12095 D5 1.24345 0.00000 0.00000 -0.00000 -0.00000 1.24345 D6 -0.85139 -0.00000 0.00000 -0.00001 -0.00001 -0.85139 D7 -2.93463 0.00000 0.00000 -0.00000 -0.00000 -2.93463 D8 0.00644 0.00000 0.00000 0.00000 0.00000 0.00645 D9 3.07608 0.00000 0.00000 0.00000 0.00000 3.07608 D10 -0.00818 -0.00000 0.00000 -0.00000 -0.00000 -0.00818 D11 -3.13728 -0.00000 0.00000 -0.00000 -0.00000 -3.13728 D12 -3.07202 0.00000 0.00000 0.00000 0.00000 -3.07202 D13 0.08207 0.00000 0.00000 0.00000 0.00000 0.08207 D14 -1.34769 0.00000 0.00000 -0.00001 -0.00001 -1.34770 D15 2.79690 0.00000 0.00000 -0.00001 -0.00001 2.79690 D16 0.74991 -0.00000 0.00000 -0.00001 -0.00001 0.74991 D17 1.70770 -0.00000 0.00000 -0.00001 -0.00001 1.70768 D18 -0.43089 -0.00000 0.00000 -0.00001 -0.00001 -0.43090 D19 -2.47788 -0.00000 0.00000 -0.00001 -0.00001 -2.47789 D20 -0.00287 -0.00000 0.00000 -0.00000 -0.00000 -0.00287 D21 3.13049 0.00000 0.00000 0.00000 0.00000 3.13049 D22 -0.00180 0.00000 0.00000 0.00000 0.00000 -0.00180 D23 -3.13501 -0.00000 0.00000 -0.00000 -0.00000 -3.13501 D24 0.00589 -0.00000 0.00000 -0.00000 -0.00000 0.00589 D25 3.13429 -0.00000 0.00000 -0.00000 -0.00000 3.13429 D26 -0.00628 0.00000 0.00000 -0.00000 -0.00000 -0.00628 D27 -3.13869 0.00000 0.00000 0.00001 0.00001 -3.13868 D28 0.01062 0.00000 0.00000 0.00000 0.00000 0.01062 D29 -3.13840 -0.00000 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3.14144 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12265 0.00000 0.00000 0.00000 0.00000 3.12265 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 0.00000 0.00000 0.00000 0.00000 -0.01617 D124 -3.13695 -0.00000 0.00000 0.00000 0.00000 -3.13695 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000243 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.376781D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902573 8.103138 6.706891 2 9 0 -1.698135 11.030779 3.033320 3 9 0 2.321039 9.169907 -0.074340 4 8 0 1.177340 8.315341 4.492185 5 7 0 1.079682 11.286614 4.980818 6 7 0 2.365401 11.070302 5.325877 7 7 0 2.158787 13.024904 4.211944 8 7 0 -0.480472 7.326297 6.511773 9 7 0 3.576964 4.014977 12.028675 10 6 0 2.968362 12.140007 4.844481 11 6 0 0.977453 12.448231 4.315439 12 6 0 0.046916 10.313785 5.240813 13 6 0 0.063488 9.133610 4.239443 14 6 0 -1.258095 8.319210 4.395842 15 6 0 -1.262416 7.089527 3.487064 16 6 0 -1.427850 7.895339 5.824286 17 6 0 -2.170522 7.374848 8.072258 18 6 0 -0.877188 7.027852 7.795471 19 6 0 2.820685 4.525143 11.313134 20 6 0 0.069111 6.385341 8.712505 21 6 0 -0.209310 6.270883 10.078624 22 6 0 0.686409 5.659969 10.934114 23 6 0 1.889790 5.153216 10.432601 24 6 0 2.181304 5.264753 9.070413 25 6 0 1.275661 5.875408 8.223229 26 6 0 0.192685 9.629689 2.811837 27 6 0 1.221286 9.171727 1.994934 28 6 0 1.317601 9.628079 0.693554 29 6 0 0.423878 10.533467 0.153337 30 6 0 -0.604503 11.000358 0.960160 31 6 0 -0.698086 10.542389 2.259015 32 1 0 4.029029 12.289371 4.960866 33 1 0 0.037772 12.824083 3.946401 34 1 0 0.992098 7.854246 5.328244 35 1 0 -2.085128 8.975001 4.125271 36 1 0 -2.727360 7.232195 8.981976 37 1 0 -1.127466 6.672782 10.482547 38 1 0 0.464579 5.578156 11.988070 39 1 0 3.110573 4.872130 8.684014 40 1 0 1.494821 5.956537 7.169173 41 1 0 1.937701 8.464920 2.381624 42 1 0 0.534340 10.864926 -0.868193 43 1 0 -1.329100 11.713538 0.596345 44 1 0 -0.907551 10.831513 5.209359 45 1 0 0.199094 9.920995 6.243255 46 1 0 -0.411945 6.452182 3.721629 47 1 0 -2.177906 6.517996 3.627588 48 1 0 -1.197601 7.387354 2.442091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849421 0.000000 3 F 8.626078 5.410560 0.000000 4 O 4.647111 4.215477 4.784505 0.000000 5 N 5.382584 3.402127 5.619256 3.012766 0.000000 6 N 6.201840 4.665801 5.725017 3.113895 1.348676 7 N 7.487718 4.499059 5.767111 4.818896 2.185701 8 N 2.551103 5.225469 7.390822 2.793794 4.523496 9 N 9.328389 12.568396 13.214902 9.002778 10.430025 10 C 7.364290 5.127073 5.782329 4.237917 2.077012 11 C 6.297101 3.288126 5.641170 4.141494 1.342585 12 C 3.966842 2.903844 5.893297 2.414970 1.442428 13 C 3.993457 2.856098 4.868940 1.405029 2.493534 14 C 2.844635 3.066383 5.789337 2.437343 3.822680 15 C 3.752974 3.991141 5.463766 2.909518 5.033116 16 C 1.731180 4.206368 7.104399 2.955995 4.301151 17 C 1.711879 6.243386 9.474356 4.990954 5.951700 18 C 2.538391 6.274987 8.760764 4.097610 5.467052 19 C 8.171610 11.458549 12.308454 7.974430 9.425858 20 C 3.975452 7.546946 9.488605 4.771181 6.242533 21 C 4.688220 8.631890 10.857702 6.108266 7.266821 22 C 6.059644 9.846533 11.669523 6.985017 8.200947 23 C 6.749052 10.107835 11.256803 6.767213 8.246017 24 C 6.283985 9.205628 9.944660 5.592334 7.362144 25 C 4.971890 7.896611 8.988670 4.459106 6.311322 26 C 5.204078 2.363748 3.615427 2.349601 2.869955 27 C 6.352215 3.613493 2.343365 2.640377 3.661734 28 C 7.503036 4.066538 1.344051 4.021511 4.603040 29 C 7.740856 3.611725 2.347415 4.930861 4.929693 30 C 6.833735 2.344130 3.602713 4.781158 4.368536 31 C 5.531123 1.355791 4.055043 3.669334 3.335048 32 H 8.283735 6.172511 6.164543 4.913726 3.115215 33 H 6.209128 2.657636 5.893443 4.682440 2.125890 34 H 4.138971 4.753355 5.717077 0.972583 3.451017 35 H 2.844842 2.359734 6.090077 3.348653 4.011426 36 H 2.442387 7.132675 10.547888 6.047984 6.851361 37 H 4.410499 8.649207 11.383132 6.625297 7.511855 38 H 6.753080 10.704951 12.721983 8.011772 9.059052 39 H 7.106782 9.642768 9.787901 5.758864 7.680090 40 H 4.915147 7.283418 7.967238 3.582041 5.776760 41 H 6.501314 4.497515 2.583741 2.248331 3.931152 42 H 8.764802 4.498138 2.587584 5.970552 5.889494 43 H 7.269772 2.557575 4.499266 5.745220 5.020767 44 H 3.696857 2.323763 6.411101 3.345479 2.051449 45 H 3.624900 3.890345 6.706624 2.569306 2.057693 46 H 4.223823 4.805372 5.409678 2.567284 5.213659 47 H 3.538351 4.576957 6.401360 3.903287 5.931511 48 H 4.648419 3.724866 4.678755 3.271757 5.180288 6 7 8 9 10 6 N 0.000000 7 N 2.259204 0.000000 8 N 4.850043 6.687976 0.000000 9 N 9.806784 12.012132 7.606829 0.000000 10 C 1.318929 1.355934 6.151921 10.862743 0.000000 11 C 2.201379 1.318640 5.760524 11.720548 2.082932 12 C 2.440272 3.587302 3.289158 9.910162 3.467998 13 C 3.198424 4.419638 2.953940 9.960776 4.224072 14 C 4.643619 5.818286 2.463278 10.008215 5.715130 15 C 5.691121 6.889034 3.133107 10.287447 6.726768 16 C 4.971675 6.463440 1.301527 8.865654 6.189015 17 C 6.463249 8.097411 2.300812 7.744390 7.715790 18 C 5.740617 7.617312 1.376348 6.843749 7.044908 19 C 8.882209 11.095537 6.465073 1.159408 9.992569 20 C 6.220214 8.288884 2.455740 5.377792 7.515547 21 C 7.228567 9.254330 3.729592 4.819511 8.481774 22 C 7.971390 10.079571 4.867788 3.501338 9.180514 23 C 7.830502 10.036554 5.070830 2.586425 9.011419 24 C 6.910850 9.155609 4.228670 3.501589 8.108457 25 C 6.047240 8.245339 2.849239 4.820646 7.316173 26 C 3.621665 4.165734 4.410021 11.310546 4.258840 27 C 4.001096 4.543239 5.167536 11.524637 4.470221 28 C 4.963498 4.962367 6.510218 12.848993 5.124938 29 C 5.550934 5.068477 7.178684 13.908858 5.573347 30 C 5.280596 4.723204 6.658417 13.740169 5.399269 31 C 4.366839 4.258936 5.336343 12.503177 4.762338 32 H 2.094521 2.144691 6.882806 10.891460 1.077437 33 H 3.224369 2.146985 6.088954 12.467935 3.140519 34 H 3.496996 5.416917 1.961615 8.143544 4.744196 35 H 5.063492 5.866860 3.314896 10.914437 6.006021 36 H 7.350806 8.954503 3.340548 7.705671 8.581768 37 H 7.624274 9.511539 4.075871 5.620152 8.857435 38 H 8.840906 10.899199 5.825714 3.483120 10.017868 39 H 7.088703 9.347354 4.861807 3.484106 8.220966 40 H 5.505112 7.690766 2.492027 5.632028 6.768370 41 H 3.954689 4.918578 4.919569 10.749641 4.542487 42 H 6.462311 5.754313 8.247159 14.916722 6.339159 43 H 6.035856 5.192070 7.413524 14.629952 6.057781 44 H 3.283719 3.899773 3.763671 10.633867 4.107066 45 H 2.618278 4.195340 2.695620 8.930965 3.814372 46 H 5.622659 7.074585 2.924668 9.531967 6.711083 47 H 6.652015 7.841443 3.442841 10.486272 7.718284 48 H 5.880078 6.795564 4.132834 11.228179 6.761245 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439159 1.547847 0.000000 14 C 4.696057 2.528905 1.560222 0.000000 15 C 5.866765 3.896900 2.549975 1.529058 0.000000 16 C 5.365718 2.892103 2.503824 1.499645 2.477762 17 C 7.054264 4.644509 4.772265 3.903892 4.682954 18 C 6.703046 4.263520 4.238446 3.656525 4.326035 19 C 10.730357 8.836020 8.881284 8.881460 9.192124 20 C 7.544396 5.242691 5.249886 4.912729 5.438205 21 C 8.531257 6.309923 6.508892 6.131037 6.725167 22 C 9.485361 7.381100 7.567882 7.321316 7.829439 23 C 9.563957 7.548664 7.585126 7.508340 7.869319 24 C 8.698355 6.686865 6.541519 6.558261 6.809022 25 C 7.652565 5.486694 5.287324 5.200094 5.508826 26 C 3.289507 2.527678 1.516853 2.516185 3.004276 27 C 4.022397 3.635818 2.525820 3.555063 3.568022 28 C 4.602935 4.770995 3.793498 4.696199 4.572137 29 C 4.614744 5.106150 4.334252 5.072555 5.081146 30 C 3.982062 4.384029 3.832056 4.406772 4.702413 31 C 3.266274 3.081949 2.546910 3.134033 3.707942 32 H 3.123128 4.454047 5.119061 6.635895 7.563720 33 H 1.077244 2.824390 3.702178 4.709049 5.898018 34 H 4.704326 2.636350 1.919525 2.479705 3.009580 35 H 4.634533 2.753614 2.157486 1.089612 2.153875 36 H 7.918916 5.584721 5.822013 4.936899 5.688627 37 H 8.707452 6.489365 6.815453 6.306803 7.009184 38 H 10.311655 8.253854 8.534831 8.253660 8.805330 39 H 9.001775 7.131145 6.870164 7.025386 7.144800 40 H 7.110103 4.980022 4.552563 4.566414 4.737504 41 H 4.530837 3.894654 2.722372 3.780399 3.654375 42 H 5.438129 6.153153 5.413603 6.115845 6.037403 43 H 4.437524 5.042203 4.676269 5.095358 5.453639 44 H 2.639339 1.086296 2.183238 2.663899 4.134573 45 H 3.272498 1.087351 2.157227 2.846410 4.213052 46 H 6.183498 4.174980 2.772044 2.157853 1.088361 47 H 6.752563 4.686186 3.498521 2.163478 1.088354 48 H 5.818313 4.236233 2.805393 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715940 6.598200 5.684344 0.000000 20 C 3.586474 2.530810 1.466033 4.218384 0.000000 21 C 4.714138 3.015062 2.496367 3.708435 1.398893 22 C 5.964673 4.392390 3.763910 2.446757 2.417182 23 C 6.305755 5.195479 4.257333 1.427017 2.791368 24 C 5.521169 4.938339 3.753447 2.446555 2.417679 25 C 4.140533 3.761287 2.479084 3.709155 1.398278 26 C 3.835225 6.192017 5.722831 10.258403 6.734905 27 C 4.828149 7.187976 6.530392 10.534594 7.363234 28 C 6.071597 8.466954 7.874992 11.877487 8.739431 29 C 6.522904 8.911626 8.507898 12.899059 9.517992 30 C 5.829130 8.135027 7.910539 12.682444 9.047153 31 C 4.500065 6.781974 6.560213 11.426551 7.714738 32 H 7.059075 8.501042 7.732368 10.104189 8.038241 33 H 5.474214 7.182856 7.017748 11.440532 8.010876 34 H 2.470606 4.214451 3.203805 7.088411 3.803000 35 H 2.117625 4.259869 4.326763 9.774130 5.691204 36 H 3.478433 1.076107 2.207416 6.598729 2.934285 37 H 4.825378 2.718521 2.721964 4.570572 2.155799 38 H 6.851486 5.050291 4.634635 2.667511 3.396655 39 H 6.157525 5.876036 4.619403 2.667716 3.397221 40 H 3.756285 4.032605 2.677011 4.580307 2.144386 41 H 4.848018 7.102750 6.268852 9.801703 6.920717 42 H 7.580099 9.971388 9.579907 13.921385 10.586448 43 H 6.474547 8.684554 8.601586 13.555195 9.809012 44 H 3.044662 4.662598 4.599645 9.535519 5.744071 45 H 2.631684 3.929782 3.455145 7.854402 4.314503 46 H 2.745165 4.782455 4.140536 8.473154 5.014452 47 H 2.699099 4.526515 4.395802 9.382164 5.560851 48 H 3.427872 5.713625 5.374997 10.150580 6.475081 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421629 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015571 9.053940 8.999724 7.885242 6.674625 27 C 8.706753 9.619121 9.369608 8.139317 7.047009 28 C 10.083738 11.000608 10.733166 9.484533 8.413103 29 C 10.820438 11.834064 11.694412 10.505338 9.356613 30 C 10.279615 11.387096 11.407791 10.316689 9.085829 31 C 8.923618 10.050483 10.126589 9.085123 7.826125 32 H 8.965331 9.528996 9.243427 8.345521 7.704737 33 H 8.978288 10.028629 10.214841 9.380495 8.252739 34 H 5.149421 6.027776 5.844303 4.703564 3.518117 35 H 6.802453 8.064193 8.377854 7.511511 6.139677 36 H 2.909868 4.235157 5.267309 5.289010 4.294268 37 H 1.080595 2.125993 3.378670 3.863240 3.393426 38 H 2.140088 1.080150 2.152042 3.399719 3.862673 39 H 3.863039 3.400031 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286572 9.087275 8.705626 7.418915 6.424034 42 H 11.895001 12.899968 12.734553 11.526071 10.397057 43 H 10.990452 12.148146 12.253612 11.212474 9.951778 44 H 6.707953 7.877716 8.206731 7.445641 6.197806 45 H 5.310383 6.355940 6.568165 5.796771 4.630989 46 H 6.362808 7.338524 7.212659 6.061717 4.842012 47 H 6.749244 7.894672 8.044687 7.085031 5.784458 48 H 7.780737 8.868360 8.852775 7.736736 6.467191 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425216 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390002 2.373276 2.711019 2.385951 1.380404 32 H 5.139044 5.138081 5.713516 6.260403 6.255942 33 H 3.393432 4.306812 4.736392 4.447845 3.557544 34 H 3.181755 3.591551 4.973207 5.854977 5.614918 35 H 2.709641 3.938199 4.876654 4.949766 4.038842 36 H 7.235002 8.256655 9.528899 9.938489 9.113457 37 H 8.326217 9.154285 10.513635 11.135714 10.472691 38 H 10.034545 10.646554 12.028949 12.830341 12.335234 39 H 8.101290 8.173110 9.470018 10.584966 10.536360 40 H 5.845852 6.097953 7.446159 8.444950 8.270377 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898795 4.197542 5.176104 5.236878 4.263336 45 H 3.443767 4.433341 5.668866 6.124766 5.451778 46 H 3.360037 3.611765 4.716661 5.485271 5.324349 47 H 3.995970 4.611111 5.522656 5.913011 5.448149 48 H 2.664146 3.038906 3.795322 4.214928 3.949896 31 32 33 34 35 31 C 0.000000 32 H 5.718178 0.000000 33 H 2.931703 4.152732 0.000000 34 H 4.416220 5.387787 5.245903 0.000000 35 H 2.804194 7.004726 4.399333 3.488919 0.000000 36 H 7.763604 9.348430 8.016994 5.250816 5.199752 37 H 9.098610 9.414057 9.050828 5.696951 6.828784 38 H 10.984075 10.350232 10.833008 7.057772 8.936619 39 H 9.377544 8.349901 9.752981 4.964085 8.038097 40 H 7.067428 7.169632 7.724794 2.691292 5.585025 41 H 3.358316 5.064836 5.006052 3.154308 4.414028 42 H 3.376734 6.944049 5.221607 6.904315 5.947109 43 H 2.129375 6.934708 3.784775 6.532454 4.530395 44 H 2.971868 5.153340 2.541463 3.533683 2.451239 45 H 4.131009 4.682108 3.705332 2.395318 3.255523 46 H 4.353264 7.438463 6.391705 2.553103 3.054028 47 H 4.500955 8.579768 6.691606 3.837541 2.508618 48 H 3.199575 7.595503 5.774696 3.652759 2.478189 36 37 38 39 40 36 H 0.000000 37 H 2.263695 0.000000 38 H 4.686247 2.449369 0.000000 39 H 6.303979 4.943485 4.291451 0.000000 40 H 4.768686 4.285772 4.942300 2.466036 0.000000 41 H 8.176005 8.844883 10.138407 7.348734 5.422985 42 H 10.993691 12.213720 13.901018 11.566989 9.466471 43 H 9.610222 11.098958 13.062602 11.485902 9.182574 44 H 5.522629 6.719369 8.685126 7.983282 5.777340 45 H 4.826424 5.502930 7.206499 6.318627 4.272372 46 H 5.800071 6.802253 8.358604 6.287286 3.970766 47 H 5.429683 6.936703 8.818372 7.499622 5.132931 48 H 6.718209 8.072451 9.857066 7.990514 5.625094 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657500 6.246343 4.715461 0.000000 45 H 4.478293 7.181650 6.118511 1.767101 0.000000 46 H 3.371582 6.436943 6.187927 4.651614 4.331816 47 H 4.720292 6.816459 6.074747 4.766784 4.906347 48 H 3.315860 5.104029 4.705309 4.427656 4.776918 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389118 0.0704132 0.0657428 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6402831391 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6004313047 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= -0.000023 -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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1665. Iteration 1 A*A^-1 deviation from orthogonality is 3.10D-15 for 1270 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1665. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3134 1776. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000119 0.000005678 0.000002149 2 9 0.000002849 0.000004361 0.000001976 3 9 -0.000002704 -0.000002384 -0.000001289 4 8 -0.000001180 -0.000001292 -0.000000481 5 7 0.000004889 -0.000001084 -0.000000155 6 7 0.000004756 -0.000003662 -0.000000453 7 7 0.000006957 -0.000002959 -0.000000058 8 7 -0.000001497 0.000001297 0.000000402 9 7 -0.000003666 -0.000007412 -0.000003317 10 6 0.000006227 -0.000005101 -0.000001331 11 6 0.000006389 -0.000000705 0.000000325 12 6 0.000003043 0.000000348 0.000000589 13 6 0.000000451 0.000000853 0.000000271 14 6 -0.000001143 0.000003140 0.000001171 15 6 -0.000004023 0.000003387 0.000000849 16 6 -0.000000978 0.000003027 0.000001061 17 6 -0.000000182 0.000004015 0.000001515 18 6 -0.000001112 0.000001597 0.000000474 19 6 -0.000003146 -0.000005912 -0.000002639 20 6 -0.000001668 -0.000000201 -0.000000274 21 6 -0.000000838 -0.000000058 -0.000000135 22 6 -0.000001370 -0.000001833 -0.000000942 23 6 -0.000002747 -0.000003934 -0.000001863 24 6 -0.000003500 -0.000004202 -0.000002096 25 6 -0.000002808 -0.000002407 -0.000001232 26 6 0.000000203 0.000000890 0.000000284 27 6 -0.000001220 -0.000000854 -0.000000497 28 6 -0.000001395 -0.000000744 -0.000000349 29 6 -0.000000046 0.000001071 0.000000349 30 6 0.000001390 0.000002732 0.000001193 31 6 0.000001469 0.000002568 0.000001150 32 1 0.000006590 -0.000006624 -0.000001743 33 1 0.000006887 0.000000817 0.000001217 34 1 -0.000001303 -0.000001132 -0.000000682 35 1 -0.000000138 0.000004726 0.000001822 36 1 0.000000134 0.000004819 0.000001915 37 1 0.000000143 0.000001596 0.000000628 38 1 -0.000000791 -0.000001698 -0.000000746 39 1 -0.000004421 -0.000005833 -0.000002789 40 1 -0.000003508 -0.000002537 -0.000001381 41 1 -0.000002313 -0.000002197 -0.000001163 42 1 -0.000000175 0.000001062 0.000000394 43 1 0.000002399 0.000004154 0.000001897 44 1 0.000004036 0.000002290 0.000001385 45 1 0.000003154 0.000000089 0.000000420 46 1 -0.000005044 0.000001764 0.000000055 47 1 -0.000004967 0.000005010 0.000001307 48 1 -0.000004202 0.000003473 0.000000816 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007412 RMS 0.000002783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000308 RMS 0.000000068 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= 1.05D-11 DEPred=-2.38D-11 R=-4.40D-01 Trust test=-4.40D-01 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-8.51362782D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18302822D-03 Quartic linear search produced a step of -0.63301. Iteration 1 RMS(Cart)= 0.00002640 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 -0.00000 -0.00000 -0.00000 -0.00000 3.27146 R2 3.23498 0.00000 0.00000 0.00000 0.00000 3.23498 R3 2.56207 0.00000 0.00000 -0.00000 0.00000 2.56207 R4 2.53989 0.00000 0.00000 0.00000 0.00000 2.53989 R5 2.65512 -0.00000 -0.00000 0.00000 -0.00000 2.65512 R6 1.83792 -0.00000 -0.00000 0.00000 -0.00000 1.83791 R7 2.54863 0.00000 0.00000 -0.00000 0.00000 2.54863 R8 2.53712 -0.00000 0.00000 -0.00000 0.00000 2.53712 R9 2.72579 0.00000 0.00000 0.00000 0.00000 2.72579 R10 2.49241 -0.00000 -0.00000 0.00000 -0.00000 2.49241 R11 2.56234 0.00000 0.00000 -0.00000 0.00000 2.56234 R12 2.49187 -0.00000 -0.00000 0.00000 -0.00000 2.49187 R13 2.45953 0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60092 -0.00000 -0.00000 -0.00000 -0.00000 2.60092 R15 2.19096 -0.00000 -0.00000 0.00000 -0.00000 2.19096 R16 2.03606 0.00000 0.00000 -0.00000 0.00000 2.03606 R17 2.03570 -0.00000 -0.00000 0.00000 -0.00000 2.03570 R18 2.92501 -0.00000 -0.00000 0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05480 0.00000 0.00000 0.00000 0.00000 2.05480 R21 2.94839 0.00000 0.00000 -0.00000 0.00000 2.94839 R22 2.86644 0.00000 0.00000 -0.00000 0.00000 2.86644 R23 2.88950 -0.00000 -0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 0.00000 -0.00000 -0.00000 -0.00000 2.83392 R25 2.05907 0.00000 -0.00000 -0.00000 -0.00000 2.05907 R26 2.05670 -0.00000 -0.00000 0.00000 -0.00000 2.05670 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 -0.00000 0.00000 2.05700 R29 2.58397 -0.00000 -0.00000 0.00000 -0.00000 2.58397 R30 2.03355 0.00000 0.00000 -0.00000 0.00000 2.03355 R31 2.77040 -0.00000 -0.00000 0.00000 -0.00000 2.77040 R32 2.69667 0.00000 0.00000 -0.00000 0.00000 2.69667 R33 2.64352 -0.00000 -0.00000 0.00000 -0.00000 2.64352 R34 2.64236 0.00000 0.00000 -0.00000 0.00000 2.64236 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 -0.00000 0.00000 2.04203 R37 2.64321 -0.00000 -0.00000 -0.00000 -0.00000 2.64321 R38 2.04119 0.00000 0.00000 -0.00000 0.00000 2.04119 R39 2.64087 0.00000 0.00000 -0.00000 0.00000 2.64087 R40 2.61221 -0.00000 -0.00000 0.00000 -0.00000 2.61221 R41 2.04143 0.00000 0.00000 -0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62874 0.00000 0.00000 -0.00000 0.00000 2.62874 R44 2.62672 0.00000 0.00000 -0.00000 0.00000 2.62672 R45 2.61242 -0.00000 -0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 -0.00000 0.00000 -0.00000 2.03736 R47 2.61186 -0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 -0.00000 -0.00000 0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 -0.00000 0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 -0.00000 0.00000 2.60859 R51 2.04058 0.00000 0.00000 -0.00000 0.00000 2.04058 A1 1.56208 -0.00000 0.00000 -0.00000 0.00000 1.56208 A2 1.85433 -0.00000 0.00000 -0.00000 0.00000 1.85433 A3 1.91575 0.00000 0.00000 -0.00000 0.00000 1.91575 A4 2.12737 0.00000 0.00000 -0.00000 0.00000 2.12737 A5 2.23743 -0.00000 -0.00000 0.00000 -0.00000 2.23743 A6 1.78478 -0.00000 -0.00000 0.00000 -0.00000 1.78478 A7 1.78531 0.00000 0.00000 0.00000 0.00000 1.78531 A8 1.95806 0.00000 -0.00000 0.00000 -0.00000 1.95806 A9 2.01154 0.00000 0.00000 -0.00000 0.00000 2.01154 A10 2.12122 -0.00000 0.00000 0.00000 0.00000 2.12122 A11 2.15040 -0.00000 -0.00000 0.00000 -0.00000 2.15040 A12 1.92736 -0.00000 -0.00000 -0.00000 -0.00000 1.92736 A13 2.13894 -0.00000 -0.00000 0.00000 -0.00000 2.13894 A14 2.21680 0.00000 0.00000 -0.00000 0.00000 2.21680 A15 1.97138 0.00000 0.00000 -0.00000 0.00000 1.97138 A16 1.87805 -0.00000 -0.00000 -0.00000 -0.00000 1.87805 A17 1.88557 -0.00000 0.00000 0.00000 0.00000 1.88557 A18 1.93271 -0.00000 -0.00000 0.00000 -0.00000 1.93271 A19 1.89600 -0.00000 -0.00000 0.00000 -0.00000 1.89600 A20 1.89845 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 0.000160 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.408098D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902563 8.103155 6.706894 2 9 0 -1.698136 11.030771 3.033318 3 9 0 2.321054 9.169920 -0.074335 4 8 0 1.177345 8.315342 4.492187 5 7 0 1.079669 11.286619 4.980818 6 7 0 2.365392 11.070315 5.325866 7 7 0 2.158754 13.024924 4.211949 8 7 0 -0.480471 7.326288 6.511770 9 7 0 3.576953 4.014954 12.028671 10 6 0 2.968341 12.140028 4.844472 11 6 0 0.977426 12.448241 4.315449 12 6 0 0.046913 10.313781 5.240814 13 6 0 0.063492 9.133607 4.239442 14 6 0 -1.258090 8.319202 4.395838 15 6 0 -1.262401 7.089516 3.487064 16 6 0 -1.427847 7.895335 5.824283 17 6 0 -2.170513 7.374866 8.072262 18 6 0 -0.877184 7.027856 7.795471 19 6 0 2.820677 4.525125 11.313131 20 6 0 0.069112 6.385339 8.712504 21 6 0 -0.209291 6.270920 10.078630 22 6 0 0.686426 5.660001 10.934120 23 6 0 1.889785 5.153204 10.432599 24 6 0 2.181280 5.264703 9.070403 25 6 0 1.275640 5.875364 8.223220 26 6 0 0.192690 9.629689 2.811838 27 6 0 1.221295 9.171732 1.994936 28 6 0 1.317611 9.628087 0.693557 29 6 0 0.423886 10.533473 0.153340 30 6 0 -0.604498 11.000358 0.960161 31 6 0 -0.698083 10.542386 2.259015 32 1 0 4.029008 12.289399 4.960850 33 1 0 0.037740 12.824087 3.946419 34 1 0 0.992102 7.854243 5.328244 35 1 0 -2.085124 8.974989 4.125262 36 1 0 -2.727348 7.232223 8.981984 37 1 0 -1.127428 6.672856 10.482558 38 1 0 0.464610 5.578219 11.988081 39 1 0 3.110532 4.872046 8.683998 40 1 0 1.494785 5.956463 7.169159 41 1 0 1.937712 8.464928 2.381627 42 1 0 0.534350 10.864934 -0.868189 43 1 0 -1.329097 11.713535 0.596346 44 1 0 -0.907559 10.831501 5.209363 45 1 0 0.199096 9.920990 6.243255 46 1 0 -0.411933 6.452172 3.721638 47 1 0 -2.177892 6.517986 3.627581 48 1 0 -1.197576 7.387340 2.442091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849407 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647107 4.215477 4.784506 0.000000 5 N 5.382561 3.402119 5.619254 3.012771 0.000000 6 N 6.201825 4.665791 5.725002 3.113897 1.348677 7 N 7.487690 4.499046 5.767116 4.818906 2.185701 8 N 2.551103 5.225469 7.390825 2.793796 4.523503 9 N 9.328388 12.568398 13.214905 9.002780 10.430042 10 C 7.364271 5.127059 5.782316 4.237923 2.077012 11 C 6.297071 3.288117 5.641181 4.141504 1.342585 12 C 3.966821 2.903844 5.893297 2.414969 1.442428 13 C 3.993449 2.856098 4.868940 1.405029 2.493534 14 C 2.844635 3.066384 5.789338 2.437343 3.822680 15 C 3.752986 3.991145 5.463771 2.909516 5.033117 16 C 1.731180 4.206365 7.104401 2.955995 4.301149 17 C 1.711879 6.243375 9.474356 4.990950 5.951682 18 C 2.538391 6.274982 8.760766 4.097609 5.467048 19 C 8.171609 11.458551 12.308457 7.974431 9.425873 20 C 3.975452 7.546944 9.488607 4.771180 6.242536 21 C 4.688220 8.631875 10.857695 6.108254 7.266798 22 C 6.059644 9.846521 11.669517 6.985008 8.200931 23 C 6.749051 10.107835 11.256805 6.767213 8.246028 24 C 6.283983 9.205640 9.944671 5.592347 7.362182 25 C 4.971889 7.896623 8.988682 4.459121 6.311360 26 C 5.204072 2.363748 3.615427 2.349602 2.869952 27 C 6.352213 3.613493 2.343365 2.640378 3.661733 28 C 7.503033 4.066538 1.344051 4.021513 4.603036 29 C 7.740852 3.611725 2.347415 4.930862 4.929688 30 C 6.833727 2.344130 3.602713 4.781159 4.368529 31 C 5.531113 1.355791 4.055043 3.669335 3.335041 32 H 8.283719 6.172496 6.164524 4.913731 3.115215 33 H 6.209091 2.657631 5.893465 4.682451 2.125889 34 H 4.138968 4.753356 5.717077 0.972583 3.451025 35 H 2.844842 2.359734 6.090076 3.348653 4.011425 36 H 2.442387 7.132663 10.547888 6.047979 6.851338 37 H 4.410499 8.649180 11.383117 6.625276 7.511807 38 H 6.753080 10.704932 12.721972 8.011757 9.059021 39 H 7.106781 9.642789 9.787921 5.758887 7.680150 40 H 4.915145 7.283442 7.967260 3.582074 5.776826 41 H 6.501314 4.497515 2.583741 2.248332 3.931154 42 H 8.764798 4.498138 2.587584 5.970553 5.889488 43 H 7.269763 2.557575 4.499266 5.745220 5.020758 44 H 3.696825 2.323767 6.411104 3.345478 2.051449 45 H 3.624883 3.890347 6.706621 2.569303 2.057693 46 H 4.223830 4.805379 5.409693 2.567285 5.213663 47 H 3.538373 4.576958 6.401363 3.903287 5.931510 48 H 4.648432 3.724875 4.678755 3.271748 5.180285 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850057 6.687985 0.000000 9 N 9.806814 12.012160 7.606828 0.000000 10 C 1.318929 1.355934 6.151934 10.862779 0.000000 11 C 2.201379 1.318640 5.760529 11.720566 2.082932 12 C 2.440272 3.587302 3.289161 9.910167 3.467998 13 C 3.198421 4.419641 2.953942 9.960779 4.224071 14 C 4.643619 5.818286 2.463277 10.008213 5.715129 15 C 5.691119 6.889037 3.133100 10.287435 6.726768 16 C 4.971678 6.463437 1.301527 8.865653 6.189016 17 C 6.463240 8.097390 2.300812 7.744388 7.715777 18 C 5.740621 7.617308 1.376348 6.843749 7.044911 19 C 8.882237 11.095562 6.465072 1.159408 9.992602 20 C 6.220226 8.288889 2.455740 5.377791 7.515560 21 C 7.228551 9.254305 3.729589 4.819511 8.481756 22 C 7.971382 10.079555 4.867786 3.501338 9.180506 23 C 7.830525 10.036573 5.070829 2.586425 9.011446 24 C 6.910904 9.155660 4.228671 3.501589 8.108517 25 C 6.047292 8.245386 2.849240 4.820646 7.316228 26 C 3.621654 4.165734 4.410022 11.310548 4.258832 27 C 4.001084 4.543243 5.167539 11.524640 4.470213 28 C 4.963482 4.962369 6.510221 12.848996 5.124924 29 C 5.550916 5.068471 7.178686 13.908861 5.573328 30 C 5.280580 4.723193 6.658418 13.740172 5.399250 31 C 4.366826 4.258928 5.336344 12.503180 4.762323 32 H 2.094521 2.144691 6.882821 10.891505 1.077437 33 H 3.224369 2.146985 6.088954 12.467945 3.140519 34 H 3.497006 5.416930 1.961617 8.143545 4.744208 35 H 5.063491 5.866856 3.314897 10.914437 6.006018 36 H 7.350792 8.954474 3.340548 7.705669 8.581750 37 H 7.624233 9.511483 4.075867 5.620152 8.857388 38 H 8.840882 10.899164 5.825711 3.483120 10.017842 39 H 7.088782 9.347434 4.861809 3.484106 8.221055 40 H 5.505195 7.690844 2.492031 5.632028 6.768457 41 H 3.954681 4.918587 4.919572 10.749644 4.542484 42 H 6.462292 5.754307 8.247161 14.916725 6.339138 43 H 6.035839 5.192055 7.413525 14.629954 6.057760 44 H 3.283720 3.899772 3.763666 10.633867 4.107066 45 H 2.618280 4.195339 2.695625 8.930970 3.814373 46 H 5.622662 7.074595 2.924655 9.531948 6.711088 47 H 6.652015 7.841443 3.442838 10.486264 7.718283 48 H 5.880069 6.795565 4.132826 11.228163 6.761238 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439163 1.547847 0.000000 14 C 4.696057 2.528905 1.560222 0.000000 15 C 5.866768 3.896899 2.549975 1.529057 0.000000 16 C 5.365712 2.892098 2.503823 1.499645 2.477762 17 C 7.054239 4.644490 4.772259 3.903892 4.682962 18 C 6.703037 4.263512 4.238444 3.656524 4.326033 19 C 10.730372 8.836025 8.881286 8.881458 9.192113 20 C 7.544395 5.242688 5.249885 4.912728 5.438199 21 C 8.531228 6.309899 6.508879 6.131033 6.725168 22 C 9.485340 7.381082 7.567873 7.321313 7.829437 23 C 9.563968 7.548666 7.585127 7.508338 7.869309 24 C 8.698394 6.686887 6.541531 6.558261 6.809005 25 C 7.652602 5.486717 5.287338 5.200094 5.508810 26 C 3.289512 2.527678 1.516853 2.516186 3.004279 27 C 4.022407 3.635817 2.525820 3.555064 3.568026 28 C 4.602943 4.770995 3.793498 4.696200 4.572142 29 C 4.614747 5.106150 4.334252 5.072556 5.081153 30 C 3.982060 4.384029 3.832056 4.406774 4.702420 31 C 3.266272 3.081948 2.546910 3.134034 3.707947 32 H 3.123128 4.454047 5.119059 6.635895 7.563718 33 H 1.077244 2.824390 3.702184 4.709049 5.898023 34 H 4.704336 2.636352 1.919525 2.479703 3.009573 35 H 4.634530 2.753616 2.157487 1.089612 2.153875 36 H 7.918885 5.584700 5.822006 4.936900 5.688636 37 H 8.707395 6.489322 6.815430 6.306797 7.009191 38 H 10.311618 8.253825 8.534816 8.253656 8.805332 39 H 9.001839 7.131183 6.870185 7.025387 7.144777 40 H 7.110169 4.980067 4.552591 4.566417 4.737479 41 H 4.530849 3.894654 2.722372 3.780401 3.654377 42 H 5.438132 6.153152 5.413603 6.115846 6.037410 43 H 4.437518 5.042202 4.676269 5.095359 5.453646 44 H 2.639337 1.086296 2.183238 2.663895 4.134571 45 H 3.272496 1.087351 2.157227 2.846413 4.213052 46 H 6.183507 4.174980 2.772047 2.157853 1.088361 47 H 6.752563 4.686185 3.498521 2.163478 1.088354 48 H 5.818317 4.236232 2.805390 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715939 6.598199 5.684343 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714136 3.015063 2.496367 3.708435 1.398893 22 C 5.964671 4.392390 3.763910 2.446757 2.417182 23 C 6.305754 5.195478 4.257332 1.427017 2.791367 24 C 5.521169 4.938337 3.753446 2.446555 2.417678 25 C 4.140534 3.761285 2.479084 3.709155 1.398279 26 C 3.835224 6.192012 5.722829 10.258404 6.734904 27 C 4.828150 7.187974 6.530392 10.534596 7.363235 28 C 6.071599 8.466953 7.874993 11.877490 8.739432 29 C 6.522904 8.911623 8.507897 12.899061 9.517992 30 C 5.829129 8.135021 7.910537 12.682446 9.047152 31 C 4.500064 6.781967 6.560210 11.426553 7.714736 32 H 7.059078 8.501034 7.732376 10.104231 8.038258 33 H 5.474205 7.182824 7.017734 11.440539 8.010869 34 H 2.470606 4.214448 3.203804 7.088412 3.803000 35 H 2.117625 4.259869 4.326763 9.774130 5.691204 36 H 3.478433 1.076107 2.207416 6.598727 2.934284 37 H 4.825374 2.718524 2.721963 4.570572 2.155799 38 H 6.851483 5.050293 4.634634 2.667511 3.396655 39 H 6.157526 5.876034 4.619403 2.667716 3.397220 40 H 3.756287 4.032601 2.677010 4.580308 2.144386 41 H 4.848020 7.102751 6.268853 9.801705 6.920719 42 H 7.580100 9.971385 9.579907 13.921387 10.586449 43 H 6.474545 8.684547 8.601583 13.555196 9.809011 44 H 3.044651 4.662570 4.599630 9.535517 5.744061 45 H 2.631684 3.929766 3.455138 7.854405 4.314500 46 H 2.745162 4.782457 4.140529 8.473136 5.014440 47 H 2.699103 4.526532 4.395807 9.382156 5.560851 48 H 3.427872 5.713632 5.374994 10.150566 6.475075 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015559 9.053931 8.999725 7.885254 6.674638 27 C 8.706744 9.619113 9.369610 8.139329 7.047021 28 C 10.083729 11.000601 10.733168 9.484544 8.413115 29 C 10.820428 11.834056 11.694414 10.505350 9.356625 30 C 10.279603 11.387087 11.407792 10.316701 9.085841 31 C 8.923605 10.050473 10.126590 9.085135 7.826137 32 H 8.965318 9.528994 9.243462 8.345590 7.704800 33 H 8.978253 10.028603 10.214844 9.380526 8.252768 34 H 5.149411 6.027768 5.844304 4.703575 3.518131 35 H 6.802450 8.064191 8.377854 7.511514 6.139680 36 H 2.909871 4.235158 5.267307 5.289005 4.294264 37 H 1.080595 2.125994 3.378670 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399719 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286564 9.087269 8.705628 7.418927 6.424047 42 H 11.894991 12.899959 12.734554 11.526083 10.397069 43 H 10.990439 12.148135 12.253613 11.212486 9.951790 44 H 6.707924 7.877692 8.206728 7.445656 6.197821 45 H 5.310357 6.355921 6.568167 5.796795 4.631015 46 H 6.362803 7.338516 7.212642 6.061692 4.841987 47 H 6.749257 7.894680 8.044681 7.085013 5.784440 48 H 7.780735 8.868355 8.852761 7.736716 6.467173 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390002 2.373276 2.711019 2.385951 1.380404 32 H 5.139032 5.138068 5.713497 6.260378 6.255919 33 H 3.393445 4.306830 4.736412 4.447862 3.557555 34 H 3.181755 3.591552 4.973208 5.854978 5.614919 35 H 2.709641 3.938198 4.876653 4.949765 4.038842 36 H 7.234996 8.256652 9.528897 9.938485 9.113450 37 H 8.326195 9.154267 10.513617 11.135695 10.472668 38 H 10.034530 10.646542 12.028936 12.830327 12.335218 39 H 8.101311 8.173131 9.470039 10.584987 10.536381 40 H 5.845878 6.097978 7.446182 8.444972 8.270400 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140641 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898798 4.197545 5.176107 5.236882 4.263341 45 H 3.443766 4.433339 5.668864 6.124764 5.451778 46 H 3.360047 3.611778 4.716676 5.485286 5.324362 47 H 3.995971 4.611113 5.522659 5.913014 5.448151 48 H 2.664147 3.038904 3.795323 4.214934 3.949905 31 32 33 34 35 31 C 0.000000 32 H 5.718161 0.000000 33 H 2.931711 4.152732 0.000000 34 H 4.416221 5.387799 5.245912 0.000000 35 H 2.804193 7.004723 4.399329 3.488919 0.000000 36 H 7.763595 9.348416 8.016955 5.250813 5.199753 37 H 9.098586 9.414014 9.050767 5.696933 6.828778 38 H 10.984059 10.350210 10.832966 7.057759 8.936616 39 H 9.377565 8.350003 9.753034 4.964105 8.038101 40 H 7.067452 7.169727 7.724849 2.691325 5.585029 41 H 3.358316 5.064829 5.006071 3.154309 4.414028 42 H 3.376734 6.944022 5.221624 6.904316 5.947108 43 H 2.129375 6.934682 3.784781 6.532454 4.530394 44 H 2.971872 5.153341 2.541460 3.533682 2.451239 45 H 4.131009 4.682110 3.705329 2.395318 3.255530 46 H 4.353275 7.438469 6.391716 2.553096 3.054028 47 H 4.500956 8.579768 6.691606 3.837538 2.508616 48 H 3.199582 7.595493 5.774706 3.652748 2.478192 36 37 38 39 40 36 H 0.000000 37 H 2.263704 0.000000 38 H 4.686251 2.449370 0.000000 39 H 6.303973 4.943485 4.291451 0.000000 40 H 4.768679 4.285771 4.942301 2.466037 0.000000 41 H 8.176005 8.844868 10.138396 7.348754 5.423010 42 H 10.993688 12.213701 13.901004 11.567010 9.466493 43 H 9.610213 11.098934 13.062585 11.485923 9.182596 44 H 5.522599 6.719320 8.685093 7.983311 5.777374 45 H 4.826404 5.502884 7.206468 6.318665 4.272421 46 H 5.800075 6.802255 8.358600 6.287255 3.970730 47 H 5.429703 6.936727 8.818387 7.499594 5.132898 48 H 6.718219 8.072455 9.857064 7.990489 5.625068 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517424 0.000000 44 H 4.657502 6.246348 4.715465 0.000000 45 H 4.478290 7.181648 6.118512 1.767101 0.000000 46 H 3.371594 6.436959 6.187939 4.651611 4.331813 47 H 4.720294 6.816462 6.074749 4.766780 4.906349 48 H 3.315853 5.104035 4.705320 4.427657 4.776916 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389122 0.0704131 0.0657429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6405595424 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6007077003 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= 0.000001 0.000001 -0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000012 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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1636. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3188 385. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1665. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3090 1658. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000075 0.000005628 0.000002175 2 9 0.000002875 0.000004282 0.000002007 3 9 -0.000002736 -0.000002386 -0.000001242 4 8 -0.000001067 -0.000001316 -0.000000628 5 7 0.000004747 -0.000001216 0.000000110 6 7 0.000004592 -0.000003704 -0.000000819 7 7 0.000007295 -0.000003037 -0.000000280 8 7 -0.000001452 0.000001254 0.000000359 9 7 -0.000003660 -0.000007403 -0.000003332 10 6 0.000006181 -0.000004740 -0.000001036 11 6 0.000006410 -0.000000915 0.000000385 12 6 0.000003145 0.000000577 0.000000618 13 6 0.000000257 0.000000752 0.000000327 14 6 -0.000001099 0.000003168 0.000001072 15 6 -0.000004029 0.000003342 0.000000788 16 6 -0.000000910 0.000003152 0.000001116 17 6 -0.000000200 0.000003997 0.000001517 18 6 -0.000001081 0.000001677 0.000000495 19 6 -0.000003025 -0.000005999 -0.000002492 20 6 -0.000001639 -0.000000233 -0.000000302 21 6 -0.000000882 -0.000000061 -0.000000188 22 6 -0.000001516 -0.000001832 -0.000000855 23 6 -0.000002727 -0.000003933 -0.000001915 24 6 -0.000003406 -0.000004175 -0.000002173 25 6 -0.000002947 -0.000002296 -0.000001249 26 6 0.000000169 0.000000858 0.000000342 27 6 -0.000001262 -0.000000839 -0.000000485 28 6 -0.000001323 -0.000000729 -0.000000472 29 6 -0.000000066 0.000001032 0.000000410 30 6 0.000001363 0.000002742 0.000001216 31 6 0.000001449 0.000002612 0.000001159 32 1 0.000006559 -0.000006661 -0.000001750 33 1 0.000006832 0.000000881 0.000001184 34 1 -0.000001315 -0.000001176 -0.000000609 35 1 -0.000000104 0.000004754 0.000001814 36 1 0.000000113 0.000004822 0.000001867 37 1 0.000000150 0.000001523 0.000000613 38 1 -0.000000790 -0.000001735 -0.000000741 39 1 -0.000004393 -0.000005813 -0.000002770 40 1 -0.000003491 -0.000002507 -0.000001384 41 1 -0.000002282 -0.000002245 -0.000001143 42 1 -0.000000172 0.000001063 0.000000388 43 1 0.000002421 0.000004148 0.000001892 44 1 0.000004058 0.000002337 0.000001401 45 1 0.000003102 0.000000065 0.000000404 46 1 -0.000005027 0.000001772 0.000000052 47 1 -0.000004971 0.000005019 0.000001331 48 1 -0.000004221 0.000003496 0.000000826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007403 RMS 0.000002780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000224 RMS 0.000000030 Search for a local minimum. Step number 201 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 201 DE= -1.36D-11 DEPred=-2.41D-11 R= 5.67D-01 Trust test= 5.67D-01 RLast= 7.70D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-2.01269840D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18302828D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003066 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 0.00000 0.00000 0.00000 0.00000 3.27146 R2 3.23498 0.00000 0.00000 -0.00000 -0.00000 3.23498 R3 2.56207 0.00000 0.00000 -0.00000 -0.00000 2.56207 R4 2.53989 -0.00000 0.00000 -0.00000 -0.00000 2.53989 R5 2.65512 -0.00000 0.00000 0.00000 0.00000 2.65512 R6 1.83791 0.00000 0.00000 -0.00000 -0.00000 1.83791 R7 2.54863 0.00000 0.00000 -0.00000 -0.00000 2.54863 R8 2.53712 0.00000 0.00000 -0.00000 -0.00000 2.53712 R9 2.72579 0.00000 0.00000 -0.00000 -0.00000 2.72579 R10 2.49241 -0.00000 0.00000 -0.00000 -0.00000 2.49241 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49187 -0.00000 0.00000 -0.00000 -0.00000 2.49187 R13 2.45953 0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60092 -0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19096 -0.00000 0.00000 0.00000 0.00000 2.19096 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92501 -0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05480 -0.00000 0.00000 -0.00000 -0.00000 2.05480 R21 2.94839 0.00000 0.00000 -0.00000 -0.00000 2.94839 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05907 0.00000 0.00000 0.00000 0.00000 2.05907 R26 2.05670 -0.00000 0.00000 -0.00000 -0.00000 2.05670 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58397 -0.00000 0.00000 -0.00000 -0.00000 2.58397 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69667 0.00000 0.00000 0.00000 0.00000 2.69667 R33 2.64352 -0.00000 0.00000 0.00000 0.00000 2.64352 R34 2.64236 -0.00000 0.00000 -0.00000 -0.00000 2.64236 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R38 2.04119 0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64087 0.00000 0.00000 0.00000 0.00000 2.64087 R40 2.61221 0.00000 0.00000 0.00000 0.00000 2.61221 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62874 -0.00000 0.00000 -0.00000 -0.00000 2.62874 R44 2.62672 0.00000 0.00000 0.00000 0.00000 2.62672 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 -0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 -0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85433 0.00000 0.00000 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3.13376 D102 -0.00917 -0.00000 0.00000 -0.00000 -0.00000 -0.00917 D103 -0.00150 -0.00000 0.00000 0.00000 0.00000 -0.00150 D104 3.13875 0.00000 0.00000 0.00000 0.00000 3.13876 D105 0.02865 0.00000 0.00000 0.00000 0.00000 0.02865 D106 -3.13394 0.00000 0.00000 0.00000 0.00000 -3.13394 D107 -3.11940 0.00000 0.00000 -0.00000 -0.00000 -3.11940 D108 0.00120 -0.00000 0.00000 -0.00000 -0.00000 0.00120 D109 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D110 -0.00129 0.00000 0.00000 -0.00000 -0.00000 -0.00129 D111 0.00109 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D112 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D113 -3.13827 -0.00000 0.00000 -0.00000 -0.00000 -3.13827 D114 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D115 0.00435 -0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14157 -0.00000 0.00000 0.00000 0.00000 -3.14157 D117 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D118 3.13423 -0.00000 0.00000 -0.00000 -0.00000 3.13423 D119 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12265 0.00000 0.00000 0.00000 0.00000 3.12265 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 0.00000 0.00000 0.00000 0.00000 -0.01617 D124 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.169815D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902575 8.103131 6.706889 2 9 0 -1.698132 11.030782 3.033324 3 9 0 2.321034 9.169906 -0.074344 4 8 0 1.177340 8.315337 4.492182 5 7 0 1.079686 11.286610 4.980817 6 7 0 2.365406 11.070297 5.325870 7 7 0 2.158788 13.024903 4.211945 8 7 0 -0.480472 7.326298 6.511773 9 7 0 3.576964 4.014985 12.028681 10 6 0 2.968365 12.140003 4.844474 11 6 0 0.977454 12.448230 4.315443 12 6 0 0.046920 10.313782 5.240814 13 6 0 0.063489 9.133608 4.239442 14 6 0 -1.258095 8.319210 4.395842 15 6 0 -1.262419 7.089527 3.487063 16 6 0 -1.427850 7.895337 5.824285 17 6 0 -2.170524 7.374842 8.072255 18 6 0 -0.877188 7.027850 7.795470 19 6 0 2.820685 4.525149 11.313139 20 6 0 0.069111 6.385341 8.712505 21 6 0 -0.209315 6.270878 10.078623 22 6 0 0.686405 5.659966 10.934115 23 6 0 1.889790 5.153220 10.432604 24 6 0 2.181307 5.264763 9.070417 25 6 0 1.275664 5.875415 8.223232 26 6 0 0.192685 9.629689 2.811837 27 6 0 1.221284 9.171726 1.994931 28 6 0 1.317598 9.628080 0.693552 29 6 0 0.423876 10.533471 0.153338 30 6 0 -0.604502 11.000362 0.960163 31 6 0 -0.698085 10.542392 2.259017 32 1 0 4.029033 12.289365 4.960855 33 1 0 0.037773 12.824083 3.946410 34 1 0 0.992099 7.854243 5.328242 35 1 0 -2.085128 8.975002 4.125272 36 1 0 -2.727362 7.232187 8.981973 37 1 0 -1.127474 6.672771 10.482544 38 1 0 0.464571 5.578149 11.988069 39 1 0 3.110580 4.872145 8.684020 40 1 0 1.494827 5.956548 7.169177 41 1 0 1.937699 8.464917 2.381619 42 1 0 0.534337 10.864931 -0.868192 43 1 0 -1.329099 11.713544 0.596350 44 1 0 -0.907547 10.831510 5.209363 45 1 0 0.199100 9.920990 6.243255 46 1 0 -0.411950 6.452180 3.721626 47 1 0 -2.177910 6.517999 3.627586 48 1 0 -1.197604 7.387356 2.442090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849423 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647113 4.215477 4.784506 0.000000 5 N 5.382589 3.402124 5.619256 3.012767 0.000000 6 N 6.201847 4.665798 5.725013 3.113895 1.348677 7 N 7.487722 4.499055 5.767114 4.818899 2.185701 8 N 2.551103 5.225468 7.390824 2.793794 4.523494 9 N 9.328390 12.568393 13.214909 9.002780 10.430020 10 C 7.364297 5.127068 5.782325 4.237918 2.077012 11 C 6.297105 3.288122 5.641174 4.141497 1.342585 12 C 3.966847 2.903844 5.893297 2.414969 1.442428 13 C 3.993459 2.856098 4.868940 1.405029 2.493534 14 C 2.844634 3.066384 5.789337 2.437343 3.822680 15 C 3.752970 3.991142 5.463766 2.909518 5.033117 16 C 1.731180 4.206368 7.104399 2.955996 4.301152 17 C 1.711879 6.243387 9.474357 4.990956 5.951704 18 C 2.538392 6.274986 8.760766 4.097611 5.467053 19 C 8.171610 11.458547 12.308460 7.974431 9.425854 20 C 3.975452 7.546944 9.488608 4.771182 6.242531 21 C 4.688219 8.631889 10.857706 6.108269 7.266823 22 C 6.059643 9.846531 11.669527 6.985020 8.200948 23 C 6.749052 10.107832 11.256807 6.767214 8.246013 24 C 6.283985 9.205624 9.944663 5.592333 7.362136 25 C 4.971891 7.896607 8.988673 4.459104 6.311314 26 C 5.204080 2.363748 3.615427 2.349602 2.869954 27 C 6.352216 3.613493 2.343365 2.640378 3.661734 28 C 7.503036 4.066538 1.344051 4.021512 4.603039 29 C 7.740856 3.611724 2.347415 4.930862 4.929692 30 C 6.833736 2.344130 3.602713 4.781159 4.368534 31 C 5.531124 1.355791 4.055043 3.669335 3.335046 32 H 8.283742 6.172506 6.164537 4.913727 3.115215 33 H 6.209129 2.657634 5.893450 4.682443 2.125889 34 H 4.138973 4.753355 5.717078 0.972583 3.451017 35 H 2.844842 2.359735 6.090076 3.348653 4.011426 36 H 2.442387 7.132676 10.547889 6.047986 6.851366 37 H 4.410497 8.649208 11.383136 6.625301 7.511861 38 H 6.753079 10.704950 12.721989 8.011776 9.059055 39 H 7.106783 9.642763 9.787905 5.758862 7.680078 40 H 4.915148 7.283414 7.967239 3.582037 5.776749 41 H 6.501315 4.497515 2.583740 2.248332 3.931153 42 H 8.764802 4.498138 2.587584 5.970552 5.889493 43 H 7.269773 2.557575 4.499266 5.745220 5.020764 44 H 3.696860 2.323765 6.411102 3.345478 2.051449 45 H 3.624908 3.890346 6.706624 2.569305 2.057693 46 H 4.223819 4.805374 5.409679 2.567285 5.213660 47 H 3.538345 4.576958 6.401359 3.903287 5.931511 48 H 4.648416 3.724868 4.678754 3.271756 5.180287 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850043 6.687975 0.000000 9 N 9.806783 12.012128 7.606829 0.000000 10 C 1.318929 1.355934 6.151920 10.862741 0.000000 11 C 2.201379 1.318640 5.760521 11.720543 2.082932 12 C 2.440272 3.587302 3.289155 9.910156 3.467998 13 C 3.198423 4.419639 2.953939 9.960776 4.224071 14 C 4.643619 5.818286 2.463279 10.008217 5.715129 15 C 5.691120 6.889034 3.133110 10.287453 6.726767 16 C 4.971678 6.463440 1.301527 8.865655 6.189017 17 C 6.463256 8.097415 2.300812 7.744389 7.715796 18 C 5.740620 7.617312 1.376348 6.843750 7.044911 19 C 8.882208 11.095534 6.465074 1.159408 9.992569 20 C 6.220215 8.288883 2.455740 5.377792 7.515549 21 C 7.228573 9.254333 3.729592 4.819511 8.481780 22 C 7.971395 10.079572 4.867789 3.501339 9.180520 23 C 7.830501 10.036551 5.070831 2.586426 9.011418 24 C 6.910843 9.155601 4.228670 3.501590 8.108451 25 C 6.047234 8.245332 2.849239 4.820646 7.316167 26 C 3.621661 4.165734 4.410021 11.310547 4.258837 27 C 4.001092 4.543240 5.167537 11.524641 4.470218 28 C 4.963493 4.962368 6.510219 12.848997 5.124933 29 C 5.550929 5.068476 7.178684 13.908861 5.573341 30 C 5.280592 4.723201 6.658417 13.740169 5.399263 31 C 4.366835 4.258933 5.336343 12.503177 4.762332 32 H 2.094521 2.144691 6.882806 10.891460 1.077437 33 H 3.224369 2.146985 6.088950 12.467927 3.140519 34 H 3.496996 5.416919 1.961616 8.143545 4.744196 35 H 5.063491 5.866858 3.314896 10.914437 6.006020 36 H 7.350814 8.954507 3.340548 7.705671 8.581775 37 H 7.624285 9.511546 4.075871 5.620152 8.857446 38 H 8.840914 10.899203 5.825714 3.483120 10.017877 39 H 7.088691 9.347343 4.861808 3.484106 8.220954 40 H 5.505099 7.690755 2.492028 5.632028 6.768358 41 H 3.954687 4.918581 4.919571 10.749646 4.542486 42 H 6.462306 5.754312 8.247160 14.916725 6.339152 43 H 6.035851 5.192066 7.413524 14.629951 6.057774 44 H 3.283719 3.899772 3.763665 10.633859 4.107066 45 H 2.618278 4.195340 2.695616 8.930958 3.814373 46 H 5.622660 7.074588 2.924670 9.531974 6.711083 47 H 6.652015 7.841442 3.442845 10.486280 7.718283 48 H 5.880075 6.795564 4.132836 11.228184 6.761243 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439160 1.547847 0.000000 14 C 4.696057 2.528905 1.560222 0.000000 15 C 5.866765 3.896900 2.549975 1.529058 0.000000 16 C 5.365718 2.892103 2.503824 1.499645 2.477762 17 C 7.054266 4.644511 4.772267 3.903892 4.682953 18 C 6.703045 4.263519 4.238447 3.656525 4.326036 19 C 10.730352 8.836015 8.881284 8.881461 9.192129 20 C 7.544393 5.242688 5.249886 4.912729 5.438207 21 C 8.531257 6.309923 6.508893 6.131037 6.725168 22 C 9.485360 7.381098 7.567883 7.321317 7.829441 23 C 9.563953 7.548659 7.585125 7.508341 7.869324 24 C 8.698347 6.686857 6.541516 6.558262 6.809028 25 C 7.652557 5.486686 5.287321 5.200095 5.508832 26 C 3.289509 2.527679 1.516853 2.516185 3.004277 27 C 4.022400 3.635818 2.525820 3.555063 3.568023 28 C 4.602938 4.770996 3.793498 4.696199 4.572137 29 C 4.614745 5.106150 4.334252 5.072555 5.081147 30 C 3.982061 4.384030 3.832056 4.406773 4.702415 31 C 3.266273 3.081949 2.546910 3.134034 3.707943 32 H 3.123128 4.454046 5.119060 6.635895 7.563719 33 H 1.077244 2.824390 3.702180 4.709049 5.898019 34 H 4.704327 2.636349 1.919525 2.479705 3.009581 35 H 4.634532 2.753614 2.157486 1.089612 2.153875 36 H 7.918919 5.584724 5.822015 4.936899 5.688625 37 H 8.707456 6.489368 6.815456 6.306803 7.009184 38 H 10.311656 8.253854 8.534833 8.253661 8.805332 39 H 9.001764 7.131135 6.870160 7.025387 7.144807 40 H 7.110092 4.980011 4.552559 4.566415 4.737512 41 H 4.530841 3.894655 2.722372 3.780399 3.654375 42 H 5.438130 6.153153 5.413603 6.115845 6.037404 43 H 4.437522 5.042203 4.676269 5.095359 5.453640 44 H 2.639338 1.086296 2.183238 2.663898 4.134572 45 H 3.272497 1.087351 2.157227 2.846411 4.213053 46 H 6.183500 4.174980 2.772045 2.157853 1.088361 47 H 6.752563 4.686186 3.498521 2.163478 1.088354 48 H 5.818314 4.236233 2.805393 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715940 6.598200 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218385 0.000000 21 C 4.714137 3.015061 2.496367 3.708436 1.398893 22 C 5.964673 4.392389 3.763910 2.446757 2.417182 23 C 6.305755 5.195479 4.257333 1.427018 2.791368 24 C 5.521169 4.938339 3.753447 2.446555 2.417679 25 C 4.140533 3.761288 2.479084 3.709156 1.398278 26 C 3.835225 6.192018 5.722831 10.258404 6.734905 27 C 4.828149 7.187977 6.530394 10.534598 7.363236 28 C 6.071598 8.466955 7.874994 11.877491 8.739433 29 C 6.522904 8.911627 8.507898 12.899061 9.517993 30 C 5.829131 8.135028 7.910539 12.682444 9.047153 31 C 4.500066 6.781975 6.560213 11.426551 7.714737 32 H 7.059077 8.501050 7.732373 10.104190 8.038244 33 H 5.474213 7.182855 7.017745 11.440525 8.010871 34 H 2.470607 4.214453 3.203806 7.088412 3.803001 35 H 2.117625 4.259869 4.326763 9.774130 5.691204 36 H 3.478433 1.076107 2.207416 6.598729 2.934285 37 H 4.825378 2.718520 2.721964 4.570572 2.155799 38 H 6.851486 5.050290 4.634634 2.667511 3.396656 39 H 6.157526 5.876037 4.619403 2.667716 3.397221 40 H 3.756286 4.032605 2.677012 4.580307 2.144386 41 H 4.848019 7.102752 6.268854 9.801708 6.920720 42 H 7.580100 9.971388 9.579908 13.921388 10.586450 43 H 6.474547 8.684555 8.601586 13.555194 9.809012 44 H 3.044660 4.662597 4.599641 9.535511 5.744065 45 H 2.631686 3.929787 3.455145 7.854395 4.314499 46 H 2.745164 4.782453 4.140537 8.473160 5.014455 47 H 2.699099 4.526513 4.395803 9.382171 5.560855 48 H 3.427872 5.713624 5.374997 10.150585 6.475084 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421629 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015572 9.053942 8.999724 7.885241 6.674624 27 C 8.706756 9.619124 9.369611 8.139318 7.047010 28 C 10.083741 11.000612 10.733169 9.484535 8.413104 29 C 10.820440 11.834066 11.694414 10.505339 9.356613 30 C 10.279616 11.387097 11.407792 10.316688 9.085828 31 C 8.923619 10.050483 10.126589 9.085122 7.826123 32 H 8.965341 9.529005 9.243428 8.345515 7.704732 33 H 8.978285 10.028625 10.214834 9.380486 8.252731 34 H 5.149424 6.027778 5.844304 4.703562 3.518115 35 H 6.802452 8.064192 8.377854 7.511511 6.139677 36 H 2.909866 4.235156 5.267308 5.289009 4.294268 37 H 1.080595 2.125993 3.378670 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399719 3.862673 39 H 3.863039 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286576 9.087280 8.705630 7.418918 6.424036 42 H 11.895003 12.899970 12.734555 11.526072 10.397058 43 H 10.990452 12.148146 12.253612 11.212473 9.951777 44 H 6.707949 7.877711 8.206724 7.445631 6.197797 45 H 5.310383 6.355938 6.568159 5.796761 4.630979 46 H 6.362809 7.338527 7.212665 6.061725 4.842019 47 H 6.749246 7.894675 8.044693 7.085040 5.784466 48 H 7.780738 8.868363 8.852779 7.736741 6.467196 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425216 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390002 2.373276 2.711019 2.385951 1.380404 32 H 5.139039 5.138077 5.713510 6.260395 6.255935 33 H 3.393436 4.306818 4.736399 4.447851 3.557548 34 H 3.181755 3.591552 4.973208 5.854978 5.614919 35 H 2.709641 3.938198 4.876654 4.949766 4.038842 36 H 7.235003 8.256656 9.528900 9.938490 9.113458 37 H 8.326219 9.154289 10.513638 11.135717 10.472692 38 H 10.034547 10.646559 12.028953 12.830344 12.335235 39 H 8.101288 8.173111 9.470020 10.584967 10.536358 40 H 5.845850 6.097952 7.446159 8.444949 8.270375 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898796 4.197544 5.176105 5.236880 4.263338 45 H 3.443767 4.433341 5.668866 6.124766 5.451778 46 H 3.360039 3.611766 4.716663 5.485273 5.324351 47 H 3.995970 4.611111 5.522656 5.913011 5.448149 48 H 2.664146 3.038905 3.795322 4.214928 3.949897 31 32 33 34 35 31 C 0.000000 32 H 5.718172 0.000000 33 H 2.931706 4.152732 0.000000 34 H 4.416221 5.387787 5.245904 0.000000 35 H 2.804194 7.004724 4.399332 3.488920 0.000000 36 H 7.763605 9.348439 8.016993 5.250819 5.199752 37 H 9.098612 9.414071 9.050828 5.696955 6.828783 38 H 10.984076 10.350244 10.833005 7.057775 8.936619 39 H 9.377542 8.349890 9.752970 4.964083 8.038097 40 H 7.067426 7.169621 7.724784 2.691287 5.585025 41 H 3.358316 5.064834 5.006058 3.154309 4.414028 42 H 3.376734 6.944041 5.221613 6.904316 5.947109 43 H 2.129375 6.934700 3.784777 6.532455 4.530395 44 H 2.971869 5.153341 2.541462 3.533681 2.451239 45 H 4.131009 4.682108 3.705331 2.395316 3.255525 46 H 4.353266 7.438464 6.391708 2.553105 3.054028 47 H 4.500955 8.579768 6.691606 3.837543 2.508618 48 H 3.199576 7.595499 5.774699 3.652760 2.478190 36 37 38 39 40 36 H 0.000000 37 H 2.263692 0.000000 38 H 4.686245 2.449369 0.000000 39 H 6.303979 4.943485 4.291451 0.000000 40 H 4.768687 4.285772 4.942300 2.466036 0.000000 41 H 8.176007 8.844888 10.138413 7.348736 5.422985 42 H 10.993692 12.213723 13.901021 11.566990 9.466471 43 H 9.610222 11.098958 13.062603 11.485900 9.182572 44 H 5.522630 6.719368 8.685123 7.983271 5.777329 45 H 4.826429 5.502935 7.206499 6.318614 4.272358 46 H 5.800069 6.802253 8.358606 6.287295 3.970776 47 H 5.429680 6.936701 8.818373 7.499633 5.132942 48 H 6.718208 8.072450 9.857068 7.990521 5.625100 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657501 6.246345 4.715462 0.000000 45 H 4.478292 7.181650 6.118512 1.767101 0.000000 46 H 3.371584 6.436945 6.187929 4.651613 4.331817 47 H 4.720292 6.816459 6.074747 4.766782 4.906348 48 H 3.315858 5.104029 4.705311 4.427656 4.776918 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389118 0.0704132 0.0657428 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6402332168 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6003813830 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= -0.000010 -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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1665. Iteration 1 A*A^-1 deviation from orthogonality is 3.08D-15 for 1362 9. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1665. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3188 385. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000164 0.000005656 0.000002185 2 9 0.000002874 0.000004318 0.000001990 3 9 -0.000002704 -0.000002388 -0.000001279 4 8 -0.000001125 -0.000001313 -0.000000595 5 7 0.000004714 -0.000001302 -0.000000014 6 7 0.000004647 -0.000003652 -0.000000781 7 7 0.000007313 -0.000003138 -0.000000299 8 7 -0.000001463 0.000001266 0.000000279 9 7 -0.000003678 -0.000007405 -0.000003338 10 6 0.000006210 -0.000004722 -0.000001047 11 6 0.000006417 -0.000000755 0.000000524 12 6 0.000003054 0.000000466 0.000000564 13 6 0.000000386 0.000000815 0.000000329 14 6 -0.000001164 0.000003114 0.000001130 15 6 -0.000004017 0.000003427 0.000000847 16 6 -0.000000943 0.000003120 0.000001058 17 6 -0.000000318 0.000004035 0.000001529 18 6 -0.000001119 0.000001667 0.000000500 19 6 -0.000003179 -0.000005882 -0.000002655 20 6 -0.000001621 -0.000000249 -0.000000244 21 6 -0.000000861 -0.000000055 -0.000000103 22 6 -0.000001324 -0.000001876 -0.000000935 23 6 -0.000002725 -0.000003949 -0.000001854 24 6 -0.000003472 -0.000004214 -0.000002022 25 6 -0.000002823 -0.000002395 -0.000001258 26 6 0.000000147 0.000000871 0.000000335 27 6 -0.000001232 -0.000000857 -0.000000483 28 6 -0.000001362 -0.000000741 -0.000000386 29 6 -0.000000048 0.000001062 0.000000349 30 6 0.000001380 0.000002730 0.000001215 31 6 0.000001453 0.000002575 0.000001190 32 1 0.000006544 -0.000006641 -0.000001766 33 1 0.000006804 0.000000855 0.000001193 34 1 -0.000001323 -0.000001139 -0.000000669 35 1 -0.000000118 0.000004733 0.000001811 36 1 0.000000135 0.000004809 0.000001886 37 1 0.000000154 0.000001584 0.000000622 38 1 -0.000000788 -0.000001696 -0.000000748 39 1 -0.000004420 -0.000005832 -0.000002786 40 1 -0.000003507 -0.000002529 -0.000001398 41 1 -0.000002288 -0.000002222 -0.000001147 42 1 -0.000000171 0.000001062 0.000000391 43 1 0.000002402 0.000004152 0.000001900 44 1 0.000004041 0.000002325 0.000001392 45 1 0.000003146 0.000000078 0.000000415 46 1 -0.000005025 0.000001753 0.000000055 47 1 -0.000004962 0.000005009 0.000001308 48 1 -0.000004202 0.000003471 0.000000809 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007405 RMS 0.000002782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000156 RMS 0.000000039 Search for a local minimum. Step number 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= 5.23D-11 DEPred=-1.17D-11 R=-4.47D+00 Trust test=-4.47D+00 RLast= 8.51D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-3.59175714D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18302823D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003745 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 -0.00000 0.00000 -0.00000 -0.00000 3.27146 R2 3.23498 -0.00000 0.00000 0.00000 0.00000 3.23498 R3 2.56207 0.00000 0.00000 0.00000 0.00000 2.56207 R4 2.53989 0.00000 0.00000 0.00000 0.00000 2.53989 R5 2.65512 -0.00000 0.00000 -0.00000 -0.00000 2.65512 R6 1.83791 -0.00000 0.00000 -0.00000 -0.00000 1.83791 R7 2.54863 0.00000 0.00000 0.00000 0.00000 2.54863 R8 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R9 2.72579 0.00000 0.00000 0.00000 0.00000 2.72579 R10 2.49241 -0.00000 0.00000 -0.00000 -0.00000 2.49241 R11 2.56234 0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49187 -0.00000 0.00000 -0.00000 -0.00000 2.49187 R13 2.45953 0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60092 0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19096 -0.00000 0.00000 -0.00000 -0.00000 2.19096 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92501 -0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05480 0.00000 0.00000 0.00000 0.00000 2.05480 R21 2.94839 0.00000 0.00000 0.00000 0.00000 2.94839 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 -0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05907 -0.00000 0.00000 -0.00000 -0.00000 2.05907 R26 2.05670 0.00000 0.00000 -0.00000 -0.00000 2.05670 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58397 0.00000 0.00000 0.00000 0.00000 2.58397 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69667 -0.00000 0.00000 0.00000 0.00000 2.69667 R33 2.64352 -0.00000 0.00000 -0.00000 -0.00000 2.64352 R34 2.64236 0.00000 0.00000 0.00000 0.00000 2.64236 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64087 -0.00000 0.00000 0.00000 0.00000 2.64087 R40 2.61221 -0.00000 0.00000 -0.00000 -0.00000 2.61221 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62874 0.00000 0.00000 0.00000 0.00000 2.62874 R44 2.62672 0.00000 0.00000 0.00000 0.00000 2.62672 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85433 -0.00000 0.00000 0.00000 0.00000 1.85433 A3 1.91575 -0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12737 0.00000 0.00000 0.00000 0.00000 2.12737 A5 2.23743 -0.00000 0.00000 -0.00000 -0.00000 2.23743 A6 1.78478 -0.00000 0.00000 -0.00000 -0.00000 1.78478 A7 1.78531 0.00000 0.00000 0.00000 0.00000 1.78531 A8 1.95806 0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01154 0.00000 0.00000 0.00000 0.00000 2.01154 A10 2.12122 0.00000 0.00000 0.00000 0.00000 2.12122 A11 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13894 -0.00000 0.00000 -0.00000 -0.00000 2.13894 A14 2.21680 0.00000 0.00000 0.00000 0.00000 2.21680 A15 1.97138 0.00000 0.00000 0.00000 0.00000 1.97138 A16 1.87805 -0.00000 0.00000 -0.00000 -0.00000 1.87805 A17 1.88557 -0.00000 0.00000 -0.00000 -0.00000 1.88557 A18 1.93271 -0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.89600 -0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89845 0.00000 0.00000 0.00000 0.00000 1.89846 A21 1.91363 0.00000 0.00000 -0.00000 -0.00000 1.91363 A22 1.92781 0.00000 0.00000 -0.00000 -0.00000 1.92781 A23 1.86737 -0.00000 0.00000 0.00000 0.00000 1.86737 A24 1.90082 -0.00000 0.00000 -0.00000 -0.00000 1.90082 A25 1.93953 0.00000 0.00000 0.00000 0.00000 1.93953 A26 1.91474 0.00000 0.00000 0.00000 0.00000 1.91474 A27 1.94185 0.00000 0.00000 -0.00000 -0.00000 1.94185 A28 1.91655 -0.00000 0.00000 -0.00000 -0.00000 1.91654 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.91611 0.00000 0.00000 0.00000 0.00000 1.91611 A31 1.91165 -0.00000 0.00000 0.00000 0.00000 1.91165 A32 1.89729 -0.00000 0.00000 0.00000 0.00000 1.89729 A33 1.91840 0.00000 0.00000 0.00000 0.00000 1.91840 A34 1.92619 0.00000 0.00000 0.00000 0.00000 1.92619 A35 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A36 1.89860 -0.00000 0.00000 -0.00000 -0.00000 1.89860 A37 1.89715 -0.00000 0.00000 -0.00000 -0.00000 1.89715 A38 1.89412 -0.00000 0.00000 0.00000 0.00000 1.89412 A39 1.98586 -0.00000 0.00000 0.00000 0.00000 1.98586 A40 2.15092 -0.00000 0.00000 0.00000 0.00000 2.15092 A41 2.14637 0.00000 0.00000 -0.00000 -0.00000 2.14637 A42 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A43 2.10526 0.00000 0.00000 0.00000 0.00000 2.10526 A44 2.24839 -0.00000 0.00000 -0.00000 -0.00000 2.24838 A45 1.98930 0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08563 0.00000 0.00000 -0.00000 -0.00000 2.08563 A47 2.20822 -0.00000 0.00000 -0.00000 -0.00000 2.20822 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.09200 0.00000 0.00000 -0.00000 -0.00000 2.09200 A50 2.07558 -0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 -0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09869 0.00000 0.00000 -0.00000 -0.00000 2.09869 A53 2.07607 0.00000 0.00000 0.00000 0.00000 2.07607 A54 2.08995 0.00000 0.00000 -0.00000 -0.00000 2.08995 A55 2.09985 -0.00000 0.00000 0.00000 0.00000 2.09985 A56 2.09336 -0.00000 0.00000 0.00000 0.00000 2.09336 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09498 -0.00000 0.00000 -0.00000 -0.00000 2.09498 A59 2.09444 0.00000 0.00000 0.00000 0.00000 2.09444 A60 2.08976 -0.00000 0.00000 -0.00000 -0.00000 2.08976 A61 2.09333 0.00000 0.00000 -0.00000 -0.00000 2.09333 A62 2.10009 0.00000 0.00000 0.00000 0.00000 2.10009 A63 2.10828 -0.00000 0.00000 -0.00000 -0.00000 2.10828 A64 2.08217 0.00000 0.00000 -0.00000 -0.00000 2.08217 A65 2.09272 0.00000 0.00000 0.00000 0.00000 2.09272 A66 2.10367 -0.00000 0.00000 0.00000 0.00000 2.10367 A67 2.13468 0.00000 0.00000 -0.00000 -0.00000 2.13468 A68 2.04482 -0.00000 0.00000 -0.00000 -0.00000 2.04482 A69 2.08939 0.00000 0.00000 -0.00000 -0.00000 2.08939 A70 2.09042 -0.00000 0.00000 -0.00000 -0.00000 2.09042 A71 2.10338 -0.00000 0.00000 0.00000 0.00000 2.10338 A72 2.06839 0.00000 0.00000 0.00000 0.00000 2.06839 A73 2.07459 -0.00000 0.00000 -0.00000 -0.00000 2.07459 A74 2.14020 0.00000 0.00000 0.00000 0.00000 2.14020 A75 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 A76 2.09992 0.00000 0.00000 0.00000 0.00000 2.09992 A77 2.12063 0.00000 0.00000 0.00000 0.00000 2.12063 A78 2.07782 0.00000 0.00000 0.00000 0.00000 2.07782 A79 2.12174 0.00000 0.00000 0.00000 0.00000 2.12174 A80 2.08362 -0.00000 0.00000 -0.00000 -0.00000 2.08362 A81 2.07383 0.00000 0.00000 0.00000 0.00000 2.07383 A82 2.05767 -0.00000 0.00000 -0.00000 -0.00000 2.05767 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 A85 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D1 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D2 3.13291 0.00000 0.00000 0.00001 0.00001 3.13292 D3 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D4 -3.12095 -0.00000 0.00000 0.00000 0.00000 -3.12095 D5 1.24345 -0.00000 0.00000 0.00001 0.00001 1.24345 D6 -0.85140 0.00000 0.00000 0.00001 0.00001 -0.85139 D7 -2.93463 -0.00000 0.00000 0.00001 0.00001 -2.93463 D8 0.00645 -0.00000 0.00000 -0.00000 -0.00000 0.00645 D9 3.07608 -0.00000 0.00000 0.00000 0.00000 3.07608 D10 -0.00818 0.00000 0.00000 0.00000 0.00000 -0.00818 D11 -3.13728 0.00000 0.00000 -0.00000 -0.00000 -3.13728 D12 -3.07202 0.00000 0.00000 -0.00000 -0.00000 -3.07202 D13 0.08207 -0.00000 0.00000 -0.00000 -0.00000 0.08207 D14 -1.34770 0.00000 0.00000 0.00001 0.00001 -1.34770 D15 2.79690 -0.00000 0.00000 0.00001 0.00001 2.79690 D16 0.74991 0.00000 0.00000 0.00001 0.00001 0.74991 D17 1.70769 0.00000 0.00000 0.00001 0.00001 1.70769 D18 -0.43090 0.00000 0.00000 0.00001 0.00001 -0.43089 D19 -2.47789 0.00000 0.00000 0.00001 0.00001 -2.47788 D20 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00287 D21 3.13049 0.00000 0.00000 0.00000 0.00000 3.13049 D22 -0.00180 0.00000 0.00000 0.00000 0.00000 -0.00180 D23 -3.13501 0.00000 0.00000 0.00000 0.00000 -3.13501 D24 0.00589 -0.00000 0.00000 -0.00000 -0.00000 0.00589 D25 3.13429 -0.00000 0.00000 0.00000 0.00000 3.13429 D26 -0.00628 -0.00000 0.00000 -0.00000 -0.00000 -0.00628 D27 -3.13868 -0.00000 0.00000 -0.00001 -0.00001 -3.13869 D28 0.01062 -0.00000 0.00000 -0.00000 -0.00000 0.01062 D29 -3.13840 0.00000 0.00000 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0.00000 3.13688 D85 0.00445 -0.00000 0.00000 0.00000 0.00000 0.00445 D86 3.13881 -0.00000 0.00000 -0.00000 -0.00000 3.13881 D87 -3.12359 0.00000 0.00000 0.00000 0.00000 -3.12359 D88 0.01076 0.00000 0.00000 0.00000 0.00000 0.01076 D89 3.13788 0.00000 0.00000 0.00000 0.00000 3.13788 D90 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D91 0.00350 0.00000 0.00000 0.00000 0.00000 0.00350 D92 -3.13561 0.00000 0.00000 0.00000 0.00000 -3.13561 D93 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D94 0.00355 0.00000 0.00000 0.00000 0.00000 0.00355 D95 -0.00145 0.00000 0.00000 -0.00000 -0.00000 -0.00145 D96 -3.14052 0.00000 0.00000 -0.00000 -0.00000 -3.14052 D97 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D98 -3.13370 0.00000 0.00000 -0.00000 -0.00000 -3.13370 D99 3.14001 -0.00000 0.00000 -0.00000 -0.00000 3.14001 D100 0.00536 0.00000 0.00000 -0.00000 -0.00000 0.00536 D101 3.13376 0.00000 0.00000 0.00000 0.00000 3.13376 D102 -0.00917 0.00000 0.00000 0.00000 0.00000 -0.00917 D103 -0.00150 0.00000 0.00000 -0.00000 -0.00000 -0.00150 D104 3.13876 -0.00000 0.00000 -0.00000 -0.00000 3.13875 D105 0.02865 0.00000 0.00000 -0.00000 -0.00000 0.02865 D106 -3.13394 -0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11940 0.00000 0.00000 0.00000 0.00000 -3.11940 D108 0.00120 0.00000 0.00000 0.00000 0.00000 0.00120 D109 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D110 -0.00129 -0.00000 0.00000 0.00000 0.00000 -0.00129 D111 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D112 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D113 -3.13827 0.00000 0.00000 0.00000 0.00000 -3.13827 D114 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D115 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D116 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D117 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D118 3.13423 -0.00000 0.00000 0.00000 0.00000 3.13423 D119 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12265 -0.00000 0.00000 -0.00000 -0.00000 3.12265 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000229 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.792726D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902561 8.103159 6.706894 2 9 0 -1.698135 11.030770 3.033318 3 9 0 2.321057 9.169924 -0.074335 4 8 0 1.177347 8.315341 4.492187 5 7 0 1.079667 11.286619 4.980819 6 7 0 2.365390 11.070317 5.325865 7 7 0 2.158746 13.024928 4.211952 8 7 0 -0.480471 7.326284 6.511768 9 7 0 3.576950 4.014950 12.028672 10 6 0 2.968336 12.140032 4.844472 11 6 0 0.977419 12.448242 4.315453 12 6 0 0.046912 10.313778 5.240814 13 6 0 0.063493 9.133606 4.239442 14 6 0 -1.258088 8.319199 4.395837 15 6 0 -1.262398 7.089513 3.487063 16 6 0 -1.427846 7.895332 5.824281 17 6 0 -2.170510 7.374871 8.072263 18 6 0 -0.877183 7.027856 7.795470 19 6 0 2.820675 4.525123 11.313131 20 6 0 0.069113 6.385339 8.712504 21 6 0 -0.209285 6.270932 10.078632 22 6 0 0.686431 5.660012 10.934122 23 6 0 1.889784 5.153202 10.432599 24 6 0 2.181274 5.264691 9.070401 25 6 0 1.275635 5.875352 8.223218 26 6 0 0.192691 9.629688 2.811837 27 6 0 1.221296 9.171733 1.994936 28 6 0 1.317613 9.628090 0.693558 29 6 0 0.423888 10.533476 0.153341 30 6 0 -0.604497 11.000359 0.960162 31 6 0 -0.698082 10.542386 2.259015 32 1 0 4.029003 12.289406 4.960849 33 1 0 0.037732 12.824087 3.946426 34 1 0 0.992103 7.854241 5.328242 35 1 0 -2.085123 8.974985 4.125260 36 1 0 -2.727344 7.232231 8.981986 37 1 0 -1.127418 6.672877 10.482561 38 1 0 0.464619 5.578238 11.988084 39 1 0 3.110522 4.872024 8.683995 40 1 0 1.494776 5.956443 7.169155 41 1 0 1.937714 8.464929 2.381626 42 1 0 0.534352 10.864938 -0.868188 43 1 0 -1.329096 11.713537 0.596347 44 1 0 -0.907561 10.831496 5.209365 45 1 0 0.199097 9.920986 6.243255 46 1 0 -0.411930 6.452169 3.721638 47 1 0 -2.177889 6.517983 3.627578 48 1 0 -1.197572 7.387337 2.442089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849403 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647106 4.215477 4.784507 0.000000 5 N 5.382555 3.402117 5.619255 3.012772 0.000000 6 N 6.201821 4.665788 5.725000 3.113898 1.348677 7 N 7.487682 4.499042 5.767119 4.818909 2.185700 8 N 2.551103 5.225470 7.390827 2.793797 4.523504 9 N 9.328388 12.568399 13.214908 9.002781 10.430044 10 C 7.364265 5.127055 5.782316 4.237925 2.077012 11 C 6.297062 3.288113 5.641185 4.141506 1.342585 12 C 3.966815 2.903844 5.893297 2.414969 1.442428 13 C 3.993447 2.856099 4.868940 1.405029 2.493534 14 C 2.844636 3.066384 5.789339 2.437343 3.822680 15 C 3.752989 3.991147 5.463773 2.909516 5.033117 16 C 1.731180 4.206364 7.104402 2.955996 4.301148 17 C 1.711879 6.243372 9.474357 4.990949 5.951676 18 C 2.538391 6.274981 8.760767 4.097608 5.467046 19 C 8.171608 11.458551 12.308460 7.974432 9.425875 20 C 3.975452 7.546942 9.488609 4.771180 6.242534 21 C 4.688220 8.631870 10.857694 6.108251 7.266788 22 C 6.059643 9.846517 11.669516 6.985005 8.200924 23 C 6.749050 10.107835 11.256807 6.767214 8.246029 24 C 6.283983 9.205643 9.944676 5.592350 7.362190 25 C 4.971889 7.896626 8.988687 4.459125 6.311368 26 C 5.204070 2.363748 3.615427 2.349602 2.869952 27 C 6.352213 3.613493 2.343365 2.640379 3.661734 28 C 7.503033 4.066538 1.344051 4.021513 4.603037 29 C 7.740851 3.611724 2.347415 4.930863 4.929687 30 C 6.833726 2.344130 3.602712 4.781159 4.368527 31 C 5.531111 1.355791 4.055043 3.669335 3.335040 32 H 8.283714 6.172491 6.164522 4.913734 3.115215 33 H 6.209080 2.657628 5.893471 4.682453 2.125889 34 H 4.138967 4.753356 5.717078 0.972583 3.451027 35 H 2.844841 2.359735 6.090076 3.348653 4.011424 36 H 2.442388 7.132659 10.547889 6.047978 6.851330 37 H 4.410498 8.649172 11.383114 6.625271 7.511791 38 H 6.753080 10.704926 12.721970 8.011753 9.059010 39 H 7.106780 9.642795 9.787929 5.758894 7.680164 40 H 4.915144 7.283449 7.967268 3.582083 5.776842 41 H 6.501314 4.497515 2.583741 2.248333 3.931155 42 H 8.764797 4.498138 2.587584 5.970553 5.889487 43 H 7.269760 2.557575 4.499266 5.745221 5.020756 44 H 3.696815 2.323769 6.411106 3.345477 2.051449 45 H 3.624878 3.890348 6.706620 2.569301 2.057693 46 H 4.223833 4.805381 5.409696 2.567285 5.213664 47 H 3.538378 4.576959 6.401364 3.903287 5.931510 48 H 4.648435 3.724878 4.678756 3.271748 5.180286 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850060 6.687986 0.000000 9 N 9.806819 12.012165 7.606828 0.000000 10 C 1.318929 1.355934 6.151936 10.862785 0.000000 11 C 2.201380 1.318640 5.760529 11.720568 2.082932 12 C 2.440272 3.587302 3.289160 9.910167 3.467998 13 C 3.198422 4.419641 2.953942 9.960779 4.224071 14 C 4.643619 5.818286 2.463277 10.008213 5.715129 15 C 5.691120 6.889037 3.133099 10.287435 6.726768 16 C 4.971679 6.463436 1.301527 8.865653 6.189016 17 C 6.463236 8.097382 2.300812 7.744388 7.715772 18 C 5.740621 7.617305 1.376347 6.843749 7.044910 19 C 8.882241 11.095566 6.465072 1.159408 9.992607 20 C 6.220227 8.288888 2.455740 5.377791 7.515561 21 C 7.228544 9.254295 3.729589 4.819511 8.481748 22 C 7.971377 10.079547 4.867786 3.501338 9.180501 23 C 7.830529 10.036575 5.070829 2.586426 9.011450 24 C 6.910915 9.155671 4.228671 3.501590 8.108530 25 C 6.047304 8.245397 2.849241 4.820646 7.316241 26 C 3.621653 4.165735 4.410023 11.310550 4.258830 27 C 4.001083 4.543245 5.167540 11.524642 4.470212 28 C 4.963480 4.962370 6.510222 12.848998 5.124922 29 C 5.550913 5.068470 7.178687 13.908863 5.573325 30 C 5.280576 4.723191 6.658418 13.740173 5.399246 31 C 4.366823 4.258925 5.336345 12.503180 4.762319 32 H 2.094521 2.144691 6.882825 10.891515 1.077437 33 H 3.224369 2.146985 6.088953 12.467945 3.140519 34 H 3.497009 5.416933 1.961618 8.143546 4.744211 35 H 5.063491 5.866854 3.314897 10.914437 6.006017 36 H 7.350787 8.954464 3.340548 7.705668 8.581743 37 H 7.624218 9.511465 4.075865 5.620152 8.857372 38 H 8.840873 10.899151 5.825711 3.483119 10.017831 39 H 7.088801 9.347454 4.861810 3.484106 8.221077 40 H 5.505215 7.690863 2.492032 5.632029 6.768479 41 H 3.954681 4.918591 4.919573 10.749646 4.542485 42 H 6.462289 5.754306 8.247162 14.916727 6.339134 43 H 6.035835 5.192051 7.413525 14.629955 6.057754 44 H 3.283720 3.899771 3.763664 10.633864 4.107066 45 H 2.618280 4.195339 2.695625 8.930968 3.814373 46 H 5.622663 7.074598 2.924654 9.531947 6.711091 47 H 6.652016 7.841443 3.442837 10.486263 7.718284 48 H 5.880069 6.795566 4.132825 11.228162 6.761239 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439164 1.547846 0.000000 14 C 4.696057 2.528904 1.560222 0.000000 15 C 5.866769 3.896899 2.549975 1.529057 0.000000 16 C 5.365711 2.892097 2.503823 1.499645 2.477762 17 C 7.054231 4.644484 4.772257 3.903893 4.682964 18 C 6.703033 4.263508 4.238443 3.656524 4.326034 19 C 10.730373 8.836024 8.881286 8.881458 9.192112 20 C 7.544393 5.242685 5.249884 4.912727 5.438200 21 C 8.531217 6.309891 6.508875 6.131032 6.725170 22 C 9.485332 7.381075 7.567869 7.321312 7.829438 23 C 9.563968 7.548665 7.585127 7.508338 7.869309 24 C 8.698402 6.686891 6.541534 6.558261 6.809003 25 C 7.652610 5.486721 5.287341 5.200095 5.508808 26 C 3.289514 2.527679 1.516853 2.516187 3.004281 27 C 4.022410 3.635818 2.525820 3.555065 3.568028 28 C 4.602946 4.770995 3.793498 4.696201 4.572144 29 C 4.614748 5.106150 4.334252 5.072557 5.081156 30 C 3.982060 4.384029 3.832056 4.406774 4.702422 31 C 3.266271 3.081949 2.546910 3.134035 3.707949 32 H 3.123128 4.454047 5.119060 6.635896 7.563719 33 H 1.077243 2.824390 3.702185 4.709048 5.898024 34 H 4.704338 2.636351 1.919525 2.479703 3.009572 35 H 4.634528 2.753616 2.157487 1.089612 2.153875 36 H 7.918874 5.584693 5.822004 4.936900 5.688639 37 H 8.707377 6.489308 6.815423 6.306795 7.009194 38 H 10.311605 8.253815 8.534811 8.253655 8.805334 39 H 9.001854 7.131191 6.870191 7.025388 7.144774 40 H 7.110185 4.980078 4.552599 4.566418 4.737474 41 H 4.530853 3.894654 2.722372 3.780401 3.654378 42 H 5.438133 6.153153 5.413603 6.115847 6.037413 43 H 4.437517 5.042202 4.676269 5.095360 5.453648 44 H 2.639337 1.086296 2.183238 2.663894 4.134570 45 H 3.272496 1.087351 2.157227 2.846413 4.213052 46 H 6.183510 4.174979 2.772048 2.157853 1.088361 47 H 6.752563 4.686185 3.498522 2.163478 1.088354 48 H 5.818319 4.236232 2.805390 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715939 6.598198 5.684343 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714135 3.015063 2.496367 3.708436 1.398893 22 C 5.964670 4.392390 3.763910 2.446757 2.417182 23 C 6.305754 5.195478 4.257332 1.427018 2.791367 24 C 5.521170 4.938337 3.753446 2.446555 2.417678 25 C 4.140534 3.761285 2.479084 3.709155 1.398279 26 C 3.835225 6.192011 5.722828 10.258405 6.734904 27 C 4.828151 7.187974 6.530393 10.534598 7.363235 28 C 6.071599 8.466953 7.874993 11.877492 8.739432 29 C 6.522905 8.911622 8.507897 12.899063 9.517992 30 C 5.829130 8.135019 7.910536 12.682447 9.047152 31 C 4.500064 6.781965 6.560209 11.426554 7.714735 32 H 7.059079 8.501030 7.732376 10.104238 8.038261 33 H 5.474202 7.182814 7.017728 11.440539 8.010865 34 H 2.470606 4.214447 3.203804 7.088413 3.803000 35 H 2.117625 4.259869 4.326763 9.774130 5.691204 36 H 3.478434 1.076107 2.207416 6.598726 2.934283 37 H 4.825373 2.718524 2.721963 4.570572 2.155799 38 H 6.851483 5.050293 4.634634 2.667511 3.396655 39 H 6.157527 5.876033 4.619403 2.667716 3.397220 40 H 3.756287 4.032600 2.677010 4.580308 2.144386 41 H 4.848021 7.102751 6.268854 9.801707 6.920720 42 H 7.580101 9.971384 9.579907 13.921389 10.586449 43 H 6.474545 8.684545 8.601582 13.555197 9.809010 44 H 3.044647 4.662561 4.599624 9.535514 5.744056 45 H 2.631683 3.929760 3.455135 7.854403 4.314497 46 H 2.745162 4.782460 4.140530 8.473135 5.014440 47 H 2.699103 4.526536 4.395808 9.382156 5.560852 48 H 3.427872 5.713634 5.374995 10.150565 6.475075 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782773 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015556 9.053928 8.999725 7.885257 6.674642 27 C 8.706742 9.619112 9.369611 8.139333 7.047026 28 C 10.083727 11.000599 10.733169 9.484549 8.413119 29 C 10.820425 11.834053 11.694415 10.505354 9.356629 30 C 10.279600 11.387084 11.407793 10.316704 9.085844 31 C 8.923601 10.050469 10.126590 9.085139 7.826141 32 H 8.965312 9.528989 9.243468 8.345606 7.704815 33 H 8.978241 10.028593 10.214842 9.380531 8.252773 34 H 5.149408 6.027766 5.844305 4.703579 3.518135 35 H 6.802449 8.064190 8.377854 7.511514 6.139680 36 H 2.909871 4.235158 5.267306 5.289004 4.294263 37 H 1.080596 2.125994 3.378671 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399720 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286563 9.087268 8.705630 7.418932 6.424052 42 H 11.894989 12.899957 12.734555 11.526087 10.397073 43 H 10.990435 12.148132 12.253613 11.212489 9.951793 44 H 6.707913 7.877683 8.206724 7.445657 6.197823 45 H 5.310347 6.355913 6.568164 5.796798 4.631019 46 H 6.362805 7.338517 7.212641 6.061689 4.841984 47 H 6.749261 7.894683 8.044681 7.085010 5.784436 48 H 7.780736 8.868356 8.852761 7.736714 6.467171 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390003 2.373276 2.711019 2.385951 1.380404 32 H 5.139031 5.138067 5.713494 6.260374 6.255914 33 H 3.393448 4.306835 4.736417 4.447866 3.557557 34 H 3.181755 3.591552 4.973208 5.854978 5.614919 35 H 2.709641 3.938198 4.876653 4.949765 4.038842 36 H 7.234994 8.256652 9.528896 9.938484 9.113448 37 H 8.326189 9.154262 10.513612 11.135689 10.472661 38 H 10.034525 10.646538 12.028933 12.830323 12.335213 39 H 8.101317 8.173138 9.470046 10.584994 10.536387 40 H 5.845885 6.097986 7.446190 8.444980 8.270407 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140641 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898799 4.197547 5.176109 5.236884 4.263343 45 H 3.443766 4.433338 5.668863 6.124764 5.451778 46 H 3.360049 3.611780 4.716679 5.485289 5.324365 47 H 3.995972 4.611114 5.522660 5.913016 5.448153 48 H 2.664148 3.038905 3.795325 4.214937 3.949908 31 32 33 34 35 31 C 0.000000 32 H 5.718157 0.000000 33 H 2.931712 4.152732 0.000000 34 H 4.416221 5.387803 5.245913 0.000000 35 H 2.804193 7.004722 4.399327 3.488919 0.000000 36 H 7.763593 9.348411 8.016942 5.250812 5.199753 37 H 9.098579 9.413999 9.050747 5.696928 6.828775 38 H 10.984053 10.350200 10.832951 7.057756 8.936614 39 H 9.377571 8.350029 9.753046 4.964111 8.038102 40 H 7.067459 7.169751 7.724862 2.691334 5.585031 41 H 3.358316 5.064830 5.006075 3.154309 4.414027 42 H 3.376734 6.944016 5.221628 6.904316 5.947108 43 H 2.129375 6.934676 3.784781 6.532455 4.530394 44 H 2.971874 5.153341 2.541459 3.533680 2.451238 45 H 4.131010 4.682110 3.705328 2.395317 3.255531 46 H 4.353277 7.438471 6.391718 2.553095 3.054028 47 H 4.500957 8.579769 6.691606 3.837538 2.508616 48 H 3.199584 7.595493 5.774708 3.652747 2.478193 36 37 38 39 40 36 H 0.000000 37 H 2.263706 0.000000 38 H 4.686251 2.449371 0.000000 39 H 6.303972 4.943486 4.291451 0.000000 40 H 4.768678 4.285771 4.942301 2.466037 0.000000 41 H 8.176005 8.844865 10.138394 7.348762 5.423018 42 H 10.993687 12.213696 13.901000 11.567017 9.466500 43 H 9.610210 11.098926 13.062580 11.485929 9.182603 44 H 5.522589 6.719304 8.685080 7.983317 5.777381 45 H 4.826397 5.502869 7.206457 6.318673 4.272432 46 H 5.800078 6.802258 8.358602 6.287250 3.970724 47 H 5.429709 6.936733 8.818392 7.499588 5.132890 48 H 6.718223 8.072457 9.857066 7.990486 5.625065 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517424 0.000000 44 H 4.657503 6.246350 4.715467 0.000000 45 H 4.478289 7.181648 6.118512 1.767102 0.000000 46 H 3.371596 6.436962 6.187942 4.651610 4.331812 47 H 4.720295 6.816465 6.074751 4.766778 4.906349 48 H 3.315853 5.104038 4.705323 4.427657 4.776916 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389123 0.0704131 0.0657429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6406045965 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6007527538 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= 0.000015 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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1117. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2785 1510. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1117. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2354 571. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 -0.000000110 0.000005678 0.000002204 2 9 0.000002918 0.000004206 0.000002005 3 9 -0.000002732 -0.000002401 -0.000001233 4 8 -0.000001002 -0.000001341 -0.000000733 5 7 0.000004878 -0.000001361 0.000000317 6 7 0.000004144 -0.000003598 -0.000001103 7 7 0.000007665 -0.000002809 -0.000000304 8 7 -0.000001526 0.000001240 0.000000456 9 7 -0.000003536 -0.000007472 -0.000003233 10 6 0.000006254 -0.000004718 -0.000000957 11 6 0.000006218 -0.000001385 0.000000467 12 6 0.000003299 0.000000861 0.000000645 13 6 0.000000131 0.000000759 0.000000366 14 6 -0.000001114 0.000003193 0.000000930 15 6 -0.000004020 0.000003338 0.000000756 16 6 -0.000000612 0.000003102 0.000001291 17 6 -0.000000225 0.000003949 0.000001535 18 6 -0.000000935 0.000001795 0.000000220 19 6 -0.000003451 -0.000005725 -0.000002860 20 6 -0.000001631 -0.000000264 -0.000000340 21 6 -0.000000898 -0.000000046 -0.000000137 22 6 -0.000001325 -0.000001972 -0.000000868 23 6 -0.000002513 -0.000004057 -0.000001798 24 6 -0.000003394 -0.000004178 -0.000001917 25 6 -0.000002985 -0.000002293 -0.000001266 26 6 0.000000134 0.000000823 0.000000388 27 6 -0.000001288 -0.000000836 -0.000000460 28 6 -0.000001290 -0.000000715 -0.000000515 29 6 -0.000000089 0.000001015 0.000000428 30 6 0.000001351 0.000002744 0.000001238 31 6 0.000001417 0.000002669 0.000001205 32 1 0.000006574 -0.000006652 -0.000001762 33 1 0.000006766 0.000000971 0.000001131 34 1 -0.000001330 -0.000001221 -0.000000551 35 1 -0.000000119 0.000004760 0.000001794 36 1 0.000000075 0.000004816 0.000001848 37 1 0.000000131 0.000001486 0.000000604 38 1 -0.000000819 -0.000001738 -0.000000783 39 1 -0.000004429 -0.000005768 -0.000002775 40 1 -0.000003492 -0.000002476 -0.000001377 41 1 -0.000002261 -0.000002277 -0.000001138 42 1 -0.000000170 0.000001062 0.000000381 43 1 0.000002435 0.000004142 0.000001891 44 1 0.000004066 0.000002341 0.000001405 45 1 0.000003058 0.000000057 0.000000370 46 1 -0.000005012 0.000001767 0.000000067 47 1 -0.000004984 0.000005019 0.000001333 48 1 -0.000004224 0.000003510 0.000000832 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007665 RMS 0.000002782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000365 RMS 0.000000085 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= -8.19D-11 DEPred=-1.79D-11 R= 4.57D+00 Trust test= 4.57D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-1.49444668D-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: 0.33062 0.66938 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002554 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 0.00000 0.00000 0.00000 0.00000 3.27146 R2 3.23498 0.00000 -0.00000 0.00000 -0.00000 3.23498 R3 2.56207 -0.00000 -0.00000 -0.00000 -0.00000 2.56207 R4 2.53989 -0.00000 -0.00000 0.00000 -0.00000 2.53989 R5 2.65512 0.00000 0.00000 -0.00000 0.00000 2.65512 R6 1.83791 0.00000 0.00000 -0.00000 0.00000 1.83791 R7 2.54863 -0.00000 -0.00000 -0.00000 -0.00000 2.54863 R8 2.53712 -0.00000 -0.00000 -0.00000 -0.00000 2.53712 R9 2.72579 -0.00000 -0.00000 -0.00000 -0.00000 2.72579 R10 2.49241 -0.00000 0.00000 -0.00000 0.00000 2.49241 R11 2.56234 -0.00000 0.00000 -0.00000 0.00000 2.56234 R12 2.49187 0.00000 0.00000 0.00000 0.00000 2.49187 R13 2.45953 -0.00000 -0.00000 -0.00000 -0.00000 2.45953 R14 2.60092 -0.00000 0.00000 -0.00000 0.00000 2.60092 R15 2.19096 0.00000 0.00000 -0.00000 0.00000 2.19096 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92501 0.00000 0.00000 -0.00000 0.00000 2.92501 R19 2.05280 -0.00000 -0.00000 0.00000 -0.00000 2.05280 R20 2.05480 -0.00000 -0.00000 -0.00000 -0.00000 2.05480 R21 2.94839 -0.00000 -0.00000 0.00000 -0.00000 2.94839 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05907 0.00000 0.00000 0.00000 0.00000 2.05907 R26 2.05670 0.00000 0.00000 0.00000 0.00000 2.05670 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 -0.00000 -0.00000 0.00000 -0.00000 2.05700 R29 2.58397 0.00000 -0.00000 0.00000 0.00000 2.58397 R30 2.03355 0.00000 -0.00000 0.00000 -0.00000 2.03355 R31 2.77040 -0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69667 -0.00000 -0.00000 -0.00000 -0.00000 2.69667 R33 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R34 2.64236 -0.00000 -0.00000 0.00000 -0.00000 2.64236 R35 2.60987 0.00000 -0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 -0.00000 -0.00000 0.00000 -0.00000 2.04203 R37 2.64321 -0.00000 0.00000 -0.00000 0.00000 2.64321 R38 2.04119 -0.00000 -0.00000 -0.00000 -0.00000 2.04119 R39 2.64087 -0.00000 -0.00000 -0.00000 -0.00000 2.64087 R40 2.61221 0.00000 0.00000 -0.00000 0.00000 2.61221 R41 2.04143 -0.00000 -0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 -0.00000 -0.00000 -0.00000 2.04024 R43 2.62874 -0.00000 -0.00000 0.00000 -0.00000 2.62874 R44 2.62672 -0.00000 -0.00000 -0.00000 -0.00000 2.62672 R45 2.61242 0.00000 0.00000 -0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 -0.00000 0.00000 2.03736 R47 2.61186 0.00000 -0.00000 0.00000 -0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 -0.00000 0.00000 2.04020 R50 2.60859 -0.00000 -0.00000 0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 -0.00000 0.00000 -0.00000 2.04058 A1 1.56208 -0.00000 -0.00000 -0.00000 -0.00000 1.56208 A2 1.85433 0.00000 -0.00000 -0.00000 -0.00000 1.85433 A3 1.91575 -0.00000 -0.00000 -0.00000 -0.00000 1.91575 A4 2.12737 -0.00000 -0.00000 0.00000 -0.00000 2.12737 A5 2.23743 0.00000 0.00000 -0.00000 0.00000 2.23743 A6 1.78478 0.00000 0.00000 0.00000 0.00000 1.78478 A7 1.78531 -0.00000 -0.00000 -0.00000 -0.00000 1.78531 A8 1.95806 -0.00000 0.00000 -0.00000 0.00000 1.95806 A9 2.01154 -0.00000 -0.00000 -0.00000 -0.00000 2.01154 A10 2.12122 0.00000 -0.00000 0.00000 -0.00000 2.12122 A11 2.15040 0.00000 0.00000 -0.00000 0.00000 2.15040 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13894 0.00000 0.00000 0.00000 0.00000 2.13894 A14 2.21680 -0.00000 -0.00000 -0.00000 -0.00000 2.21680 A15 1.97138 -0.00000 -0.00000 0.00000 -0.00000 1.97138 A16 1.87805 0.00000 0.00000 -0.00000 0.00000 1.87805 A17 1.88557 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-4.028351D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902571 8.103139 6.706890 2 9 0 -1.698132 11.030779 3.033323 3 9 0 2.321041 9.169913 -0.074342 4 8 0 1.177342 8.315336 4.492183 5 7 0 1.079680 11.286612 4.980817 6 7 0 2.365402 11.070302 5.325864 7 7 0 2.158773 13.024912 4.211948 8 7 0 -0.480472 7.326293 6.511771 9 7 0 3.576959 4.014976 12.028680 10 6 0 2.968356 12.140011 4.844469 11 6 0 0.977442 12.448234 4.315449 12 6 0 0.046919 10.313779 5.240814 13 6 0 0.063491 9.133606 4.239441 14 6 0 -1.258093 8.319206 4.395840 15 6 0 -1.262412 7.089523 3.487062 16 6 0 -1.427849 7.895335 5.824283 17 6 0 -2.170520 7.374850 8.072257 18 6 0 -0.877187 7.027851 7.795470 19 6 0 2.820681 4.525143 11.313138 20 6 0 0.069111 6.385340 8.712504 21 6 0 -0.209306 6.270896 10.078626 22 6 0 0.686413 5.659982 10.934118 23 6 0 1.889788 5.153216 10.432604 24 6 0 2.181297 5.264740 9.070413 25 6 0 1.275655 5.875395 8.223228 26 6 0 0.192687 9.629689 2.811837 27 6 0 1.221288 9.171728 1.994932 28 6 0 1.317602 9.628084 0.693553 29 6 0 0.423880 10.533474 0.153339 30 6 0 -0.604500 11.000363 0.960164 31 6 0 -0.698083 10.542391 2.259017 32 1 0 4.029024 12.289377 4.960847 33 1 0 0.037757 12.824086 3.946422 34 1 0 0.992100 7.854241 5.328241 35 1 0 -2.085126 8.974997 4.125268 36 1 0 -2.727357 7.232200 8.981977 37 1 0 -1.127457 6.672806 10.482549 38 1 0 0.464586 5.578180 11.988075 39 1 0 3.110562 4.872107 8.684013 40 1 0 1.494811 5.956514 7.169171 41 1 0 1.937703 8.464920 2.381620 42 1 0 0.534342 10.864936 -0.868190 43 1 0 -1.329097 11.713544 0.596351 44 1 0 -0.907550 10.831503 5.209366 45 1 0 0.199102 9.920986 6.243255 46 1 0 -0.411944 6.452176 3.721629 47 1 0 -2.177904 6.517994 3.627582 48 1 0 -1.197593 7.387350 2.442089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849417 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647112 4.215477 4.784506 0.000000 5 N 5.382579 3.402120 5.619256 3.012770 0.000000 6 N 6.201841 4.665792 5.725004 3.113896 1.348677 7 N 7.487709 4.499048 5.767117 4.818904 2.185701 8 N 2.551103 5.225468 7.390825 2.793795 4.523497 9 N 9.328389 12.568393 13.214911 9.002781 10.430027 10 C 7.364288 5.127061 5.782319 4.237921 2.077012 11 C 6.297090 3.288118 5.641181 4.141502 1.342585 12 C 3.966837 2.903843 5.893297 2.414969 1.442428 13 C 3.993456 2.856098 4.868940 1.405029 2.493534 14 C 2.844635 3.066384 5.789337 2.437343 3.822680 15 C 3.752976 3.991144 5.463768 2.909517 5.033117 16 C 1.731180 4.206367 7.104400 2.955996 4.301151 17 C 1.711879 6.243382 9.474357 4.990954 5.951695 18 C 2.538391 6.274984 8.760767 4.097611 5.467050 19 C 8.171609 11.458547 12.308462 7.974432 9.425860 20 C 3.975452 7.546943 9.488609 4.771182 6.242532 21 C 4.688219 8.631882 10.857703 6.108263 7.266811 22 C 6.059643 9.846525 11.669525 6.985016 8.200939 23 C 6.749051 10.107832 11.256809 6.767214 8.246017 24 C 6.283984 9.205630 9.944670 5.592339 7.362152 25 C 4.971890 7.896613 8.988679 4.459112 6.311331 26 C 5.204077 2.363748 3.615427 2.349602 2.869953 27 C 6.352215 3.613493 2.343365 2.640378 3.661734 28 C 7.503035 4.066538 1.344051 4.021512 4.603038 29 C 7.740855 3.611725 2.347415 4.930862 4.929689 30 C 6.833732 2.344130 3.602713 4.781159 4.368530 31 C 5.531120 1.355791 4.055043 3.669335 3.335042 32 H 8.283735 6.172498 6.164527 4.913729 3.115215 33 H 6.209111 2.657632 5.893463 4.682450 2.125889 34 H 4.138972 4.753355 5.717078 0.972583 3.451021 35 H 2.844842 2.359735 6.090076 3.348653 4.011425 36 H 2.442387 7.132670 10.547889 6.047984 6.851355 37 H 4.410497 8.649194 11.383129 6.625292 7.511838 38 H 6.753079 10.704941 12.721984 8.011769 9.059039 39 H 7.106782 9.642773 9.787915 5.758873 7.680105 40 H 4.915147 7.283425 7.967250 3.582052 5.776779 41 H 6.501315 4.497515 2.583741 2.248332 3.931154 42 H 8.764800 4.498138 2.587584 5.970553 5.889490 43 H 7.269768 2.557575 4.499266 5.745220 5.020760 44 H 3.696845 2.323766 6.411104 3.345478 2.051449 45 H 3.624900 3.890347 6.706622 2.569304 2.057693 46 H 4.223823 4.805377 5.409686 2.567284 5.213662 47 H 3.538355 4.576959 6.401361 3.903287 5.931510 48 H 4.648422 3.724872 4.678755 3.271752 5.180286 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850049 6.687979 0.000000 9 N 9.806795 12.012139 7.606829 0.000000 10 C 1.318929 1.355934 6.151926 10.862756 0.000000 11 C 2.201379 1.318640 5.760523 11.720549 2.082932 12 C 2.440272 3.587302 3.289156 9.910157 3.467998 13 C 3.198421 4.419640 2.953940 9.960777 4.224070 14 C 4.643618 5.818286 2.463278 10.008216 5.715129 15 C 5.691119 6.889036 3.133107 10.287449 6.726767 16 C 4.971679 6.463439 1.301527 8.865654 6.189017 17 C 6.463252 8.097404 2.300812 7.744388 7.715790 18 C 5.740622 7.617310 1.376348 6.843749 7.044912 19 C 8.882220 11.095544 6.465073 1.159408 9.992582 20 C 6.220221 8.288884 2.455740 5.377792 7.515554 21 C 7.228566 9.254320 3.729591 4.819511 8.481772 22 C 7.971391 10.079563 4.867788 3.501338 9.180515 23 C 7.830511 10.036559 5.070830 2.586425 9.011430 24 C 6.910867 9.155624 4.228671 3.501590 8.108478 25 C 6.047257 8.245353 2.849240 4.820646 7.316192 26 C 3.621656 4.165735 4.410021 11.310548 4.258832 27 C 4.001086 4.543243 5.167538 11.524642 4.470214 28 C 4.963485 4.962369 6.510220 12.848999 5.124927 29 C 5.550919 5.068473 7.178685 13.908862 5.573332 30 C 5.280582 4.723196 6.658417 13.740170 5.399253 31 C 4.366828 4.258929 5.336343 12.503177 4.762325 32 H 2.094521 2.144691 6.882814 10.891480 1.077437 33 H 3.224369 2.146985 6.088950 12.467930 3.140519 34 H 3.497000 5.416925 1.961617 8.143546 4.744202 35 H 5.063491 5.866856 3.314896 10.914437 6.006018 36 H 7.350808 8.954493 3.340548 7.705669 8.581767 37 H 7.624266 9.511519 4.075869 5.620152 8.857424 38 H 8.840902 10.899185 5.825713 3.483120 10.017864 39 H 7.088727 9.347379 4.861809 3.484106 8.220995 40 H 5.505137 7.690791 2.492030 5.632028 6.768398 41 H 3.954682 4.918587 4.919572 10.749648 4.542485 42 H 6.462295 5.754309 8.247161 14.916726 6.339142 43 H 6.035842 5.192058 7.413524 14.629952 6.057763 44 H 3.283720 3.899772 3.763663 10.633857 4.107066 45 H 2.618280 4.195339 2.695618 8.930958 3.814373 46 H 5.622660 7.074592 2.924665 9.531967 6.711086 47 H 6.652015 7.841443 3.442843 10.486277 7.718283 48 H 5.880071 6.795565 4.132833 11.228179 6.761240 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439163 1.547847 0.000000 14 C 4.696057 2.528905 1.560222 0.000000 15 C 5.866768 3.896899 2.549975 1.529058 0.000000 16 C 5.365715 2.892101 2.503824 1.499645 2.477762 17 C 7.054254 4.644502 4.772264 3.903892 4.682957 18 C 6.703040 4.263515 4.238445 3.656525 4.326035 19 C 10.730357 8.836016 8.881285 8.881460 9.192125 20 C 7.544392 5.242686 5.249885 4.912729 5.438205 21 C 8.531242 6.309911 6.508887 6.131035 6.725169 22 C 9.485349 7.381089 7.567879 7.321315 7.829441 23 C 9.563956 7.548659 7.585125 7.508340 7.869320 24 C 8.698364 6.686866 6.541522 6.558262 6.809021 25 C 7.652573 5.486696 5.287328 5.200095 5.508825 26 C 3.289512 2.527679 1.516853 2.516186 3.004278 27 C 4.022406 3.635818 2.525820 3.555064 3.568024 28 C 4.602943 4.770995 3.793498 4.696199 4.572139 29 C 4.614748 5.106150 4.334252 5.072556 5.081151 30 C 3.982061 4.384029 3.832056 4.406773 4.702418 31 C 3.266273 3.081949 2.546910 3.134034 3.707945 32 H 3.123128 4.454047 5.119059 6.635895 7.563718 33 H 1.077244 2.824390 3.702184 4.709050 5.898023 34 H 4.704332 2.636349 1.919525 2.479704 3.009578 35 H 4.634530 2.753615 2.157486 1.089612 2.153875 36 H 7.918903 5.584714 5.822012 4.936899 5.688629 37 H 8.707428 6.489347 6.815445 6.306800 7.009187 38 H 10.311637 8.253839 8.534826 8.253659 8.805333 39 H 9.001792 7.131151 6.870170 7.025388 7.144798 40 H 7.110122 4.980031 4.552572 4.566417 4.737501 41 H 4.530848 3.894654 2.722372 3.780400 3.654375 42 H 5.438132 6.153153 5.413603 6.115846 6.037407 43 H 4.437520 5.042202 4.676269 5.095359 5.453644 44 H 2.639337 1.086296 2.183238 2.663896 4.134571 45 H 3.272496 1.087351 2.157227 2.846412 4.213053 46 H 6.183505 4.174980 2.772046 2.157853 1.088361 47 H 6.752564 4.686186 3.498521 2.163478 1.088354 48 H 5.818317 4.236232 2.805392 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715940 6.598199 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714136 3.015061 2.496367 3.708435 1.398893 22 C 5.964672 4.392389 3.763910 2.446757 2.417182 23 C 6.305755 5.195478 4.257333 1.427017 2.791368 24 C 5.521170 4.938338 3.753447 2.446555 2.417678 25 C 4.140534 3.761287 2.479084 3.709155 1.398279 26 C 3.835225 6.192016 5.722830 10.258404 6.734905 27 C 4.828150 7.187976 6.530394 10.534599 7.363236 28 C 6.071599 8.466955 7.874994 11.877492 8.739433 29 C 6.522905 8.911626 8.507898 12.899062 9.517993 30 C 5.829130 8.135025 7.910538 12.682445 9.047153 31 C 4.500065 6.781971 6.560211 11.426551 7.714736 32 H 7.059079 8.501047 7.732377 10.104208 8.038252 33 H 5.474208 7.182839 7.017737 11.440526 8.010866 34 H 2.470607 4.214452 3.203806 7.088413 3.803001 35 H 2.117625 4.259869 4.326763 9.774130 5.691204 36 H 3.478433 1.076107 2.207416 6.598727 2.934284 37 H 4.825376 2.718521 2.721964 4.570572 2.155799 38 H 6.851485 5.050291 4.634634 2.667511 3.396655 39 H 6.157527 5.876035 4.619403 2.667716 3.397220 40 H 3.756287 4.032604 2.677011 4.580307 2.144386 41 H 4.848020 7.102752 6.268855 9.801709 6.920721 42 H 7.580100 9.971387 9.579908 13.921389 10.586450 43 H 6.474546 8.684551 8.601584 13.555194 9.809011 44 H 3.044655 4.662584 4.599633 9.535509 5.744059 45 H 2.631686 3.929779 3.455141 7.854395 4.314497 46 H 2.745163 4.782455 4.140535 8.473153 5.014451 47 H 2.699101 4.526520 4.395806 9.382168 5.560855 48 H 3.427872 5.713627 5.374997 10.150580 6.475081 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421629 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015567 9.053937 8.999725 7.885247 6.674630 27 C 8.706752 9.619121 9.369612 8.139324 7.047016 28 C 10.083737 11.000608 10.733170 9.484541 8.413110 29 C 10.820435 11.834062 11.694415 10.505345 9.356619 30 C 10.279610 11.387092 11.407792 10.316694 9.085833 31 C 8.923612 10.050478 10.126589 9.085127 7.826129 32 H 8.965335 9.529003 9.243444 8.345547 7.704761 33 H 8.978267 10.028611 10.214834 9.380499 8.252743 34 H 5.149419 6.027775 5.844305 4.703568 3.518122 35 H 6.802451 8.064191 8.377854 7.511513 6.139678 36 H 2.909867 4.235156 5.267307 5.289007 4.294266 37 H 1.080595 2.125993 3.378670 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399719 3.862673 39 H 3.863039 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286573 9.087278 8.705631 7.418924 6.424043 42 H 11.894999 12.899966 12.734556 11.526078 10.397064 43 H 10.990446 12.148140 12.253612 11.212478 9.951782 44 H 6.707935 7.877699 8.206721 7.445637 6.197803 45 H 5.310370 6.355928 6.568158 5.796770 4.630990 46 H 6.362808 7.338525 7.212659 6.061715 4.842009 47 H 6.749252 7.894679 8.044691 7.085032 5.784458 48 H 7.780738 8.868361 8.852774 7.736734 6.467189 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390002 2.373276 2.711019 2.385951 1.380404 32 H 5.139034 5.138070 5.713500 6.260382 6.255922 33 H 3.393444 4.306829 4.736411 4.447861 3.557555 34 H 3.181755 3.591552 4.973208 5.854978 5.614919 35 H 2.709641 3.938198 4.876653 4.949766 4.038842 36 H 7.235000 8.256655 9.528899 9.938488 9.113454 37 H 8.326209 9.154280 10.513630 11.135707 10.472681 38 H 10.034540 10.646553 12.028947 12.830338 12.335227 39 H 8.101298 8.173121 9.470030 10.584977 10.536368 40 H 5.845862 6.097964 7.446170 8.444960 8.270386 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140641 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898797 4.197545 5.176107 5.236882 4.263340 45 H 3.443766 4.433340 5.668865 6.124765 5.451778 46 H 3.360043 3.611772 4.716669 5.485279 5.324356 47 H 3.995971 4.611112 5.522658 5.913013 5.448151 48 H 2.664147 3.038905 3.795323 4.214932 3.949902 31 32 33 34 35 31 C 0.000000 32 H 5.718163 0.000000 33 H 2.931711 4.152732 0.000000 34 H 4.416221 5.387793 5.245909 0.000000 35 H 2.804194 7.004723 4.399331 3.488919 0.000000 36 H 7.763601 9.348434 8.016973 5.250817 5.199752 37 H 9.098600 9.414051 9.050798 5.696947 6.828780 38 H 10.984068 10.350233 10.832983 7.057770 8.936617 39 H 9.377552 8.349937 9.752993 4.964092 8.038099 40 H 7.067437 7.169665 7.724809 2.691303 5.585028 41 H 3.358316 5.064830 5.006069 3.154309 4.414027 42 H 3.376734 6.944026 5.221623 6.904316 5.947109 43 H 2.129375 6.934686 3.784781 6.532454 4.530395 44 H 2.971871 5.153341 2.541460 3.533680 2.451238 45 H 4.131009 4.682110 3.705329 2.395315 3.255528 46 H 4.353271 7.438466 6.391714 2.553101 3.054028 47 H 4.500956 8.579767 6.691607 3.837541 2.508617 48 H 3.199580 7.595495 5.774705 3.652755 2.478191 36 37 38 39 40 36 H 0.000000 37 H 2.263696 0.000000 38 H 4.686247 2.449370 0.000000 39 H 6.303976 4.943485 4.291451 0.000000 40 H 4.768684 4.285771 4.942301 2.466037 0.000000 41 H 8.176007 8.844881 10.138408 7.348746 5.422997 42 H 10.993690 12.213714 13.901014 11.567000 9.466482 43 H 9.610218 11.098947 13.062594 11.485910 9.182582 44 H 5.522615 6.719344 8.685106 7.983283 5.777344 45 H 4.826420 5.502913 7.206483 6.318630 4.272380 46 H 5.800071 6.802255 8.358606 6.287283 3.970761 47 H 5.429689 6.936712 8.818381 7.499621 5.132928 48 H 6.718213 8.072453 9.857068 7.990511 5.625090 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657502 6.246347 4.715464 0.000000 45 H 4.478291 7.181649 6.118512 1.767101 0.000000 46 H 3.371588 6.436952 6.187934 4.651612 4.331815 47 H 4.720293 6.816461 6.074749 4.766781 4.906349 48 H 3.315856 5.104033 4.705316 4.427656 4.776917 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389120 0.0704132 0.0657428 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6403924098 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6005405727 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= -0.000008 -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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1886. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 3554 3306. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3314. Iteration 1 A^-1*A deviation from orthogonality is 2.99D-15 for 1211 313. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000196 0.000005639 0.000002176 2 9 0.000002867 0.000004277 0.000002003 3 9 -0.000002716 -0.000002389 -0.000001258 4 8 -0.000001065 -0.000001322 -0.000000631 5 7 0.000004674 -0.000001164 0.000000041 6 7 0.000004732 -0.000003745 -0.000000796 7 7 0.000007233 -0.000003123 -0.000000247 8 7 -0.000001417 0.000001239 0.000000254 9 7 -0.000003596 -0.000007456 -0.000003270 10 6 0.000006195 -0.000004695 -0.000001046 11 6 0.000006419 -0.000000791 0.000000366 12 6 0.000003061 0.000000504 0.000000610 13 6 0.000000268 0.000000763 0.000000308 14 6 -0.000001136 0.000003143 0.000001111 15 6 -0.000004028 0.000003377 0.000000800 16 6 -0.000001009 0.000003216 0.000001012 17 6 -0.000000266 0.000004023 0.000001500 18 6 -0.000001139 0.000001664 0.000000654 19 6 -0.000003298 -0.000005806 -0.000002752 20 6 -0.000001636 -0.000000239 -0.000000301 21 6 -0.000000858 -0.000000042 -0.000000099 22 6 -0.000001339 -0.000001888 -0.000000911 23 6 -0.000002649 -0.000003994 -0.000001823 24 6 -0.000003432 -0.000004225 -0.000001990 25 6 -0.000002882 -0.000002374 -0.000001254 26 6 0.000000171 0.000000861 0.000000333 27 6 -0.000001268 -0.000000833 -0.000000481 28 6 -0.000001343 -0.000000731 -0.000000419 29 6 -0.000000055 0.000001033 0.000000389 30 6 0.000001358 0.000002741 0.000001220 31 6 0.000001471 0.000002597 0.000001185 32 1 0.000006545 -0.000006666 -0.000001751 33 1 0.000006857 0.000000858 0.000001203 34 1 -0.000001311 -0.000001176 -0.000000618 35 1 -0.000000102 0.000004727 0.000001816 36 1 0.000000126 0.000004817 0.000001868 37 1 0.000000156 0.000001567 0.000000613 38 1 -0.000000791 -0.000001690 -0.000000771 39 1 -0.000004441 -0.000005828 -0.000002791 40 1 -0.000003507 -0.000002524 -0.000001425 41 1 -0.000002282 -0.000002237 -0.000001145 42 1 -0.000000171 0.000001064 0.000000386 43 1 0.000002412 0.000004149 0.000001892 44 1 0.000004063 0.000002341 0.000001401 45 1 0.000003123 0.000000071 0.000000432 46 1 -0.000005020 0.000001757 0.000000057 47 1 -0.000004961 0.000005022 0.000001318 48 1 -0.000004210 0.000003485 0.000000830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007456 RMS 0.000002782 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 0.000000034 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= 5.28D-11 DEPred=-4.03D-11 R=-1.31D+00 Trust test=-1.31D+00 RLast= 6.87D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-2.56814463D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18302826D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003321 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 -0.00000 0.00000 -0.00000 -0.00000 3.27146 R2 3.23498 0.00000 0.00000 0.00000 0.00000 3.23498 R3 2.56207 0.00000 0.00000 0.00000 0.00000 2.56207 R4 2.53989 0.00000 0.00000 0.00000 0.00000 2.53989 R5 2.65512 0.00000 0.00000 -0.00000 -0.00000 2.65512 R6 1.83791 -0.00000 0.00000 0.00000 0.00000 1.83791 R7 2.54863 0.00000 0.00000 0.00000 0.00000 2.54863 R8 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R9 2.72579 0.00000 0.00000 0.00000 0.00000 2.72579 R10 2.49241 -0.00000 0.00000 -0.00000 -0.00000 2.49241 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49187 -0.00000 0.00000 -0.00000 -0.00000 2.49187 R13 2.45953 0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60092 0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19096 0.00000 0.00000 -0.00000 -0.00000 2.19096 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92501 0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05480 0.00000 0.00000 0.00000 0.00000 2.05480 R21 2.94839 0.00000 0.00000 0.00000 0.00000 2.94839 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 -0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05907 -0.00000 0.00000 -0.00000 -0.00000 2.05907 R26 2.05670 0.00000 0.00000 -0.00000 -0.00000 2.05670 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58397 -0.00000 0.00000 -0.00000 -0.00000 2.58397 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69667 -0.00000 0.00000 -0.00000 -0.00000 2.69667 R33 2.64352 -0.00000 0.00000 -0.00000 -0.00000 2.64352 R34 2.64236 0.00000 0.00000 0.00000 0.00000 2.64236 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64087 -0.00000 0.00000 0.00000 0.00000 2.64087 R40 2.61221 -0.00000 0.00000 -0.00000 -0.00000 2.61221 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62874 -0.00000 0.00000 0.00000 0.00000 2.62874 R44 2.62672 -0.00000 0.00000 0.00000 0.00000 2.62672 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85433 0.00000 0.00000 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-0.00150 0.00000 0.00000 -0.00000 -0.00000 -0.00150 D104 3.13876 -0.00000 0.00000 -0.00000 -0.00000 3.13875 D105 0.02865 -0.00000 0.00000 -0.00000 -0.00000 0.02865 D106 -3.13394 -0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11940 -0.00000 0.00000 0.00000 0.00000 -3.11940 D108 0.00120 -0.00000 0.00000 0.00000 0.00000 0.00120 D109 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D110 -0.00129 -0.00000 0.00000 0.00000 0.00000 -0.00129 D111 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D112 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D113 -3.13827 0.00000 0.00000 0.00000 0.00000 -3.13827 D114 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D115 0.00435 0.00000 0.00000 -0.00000 -0.00000 0.00435 D116 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D117 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D118 3.13423 0.00000 0.00000 0.00000 0.00000 3.13423 D119 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12265 -0.00000 0.00000 -0.00000 -0.00000 3.12265 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13695 -0.00000 0.00000 0.00000 0.00000 -3.13695 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000203 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.291262D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902558 8.103166 6.706897 2 9 0 -1.698138 11.030766 3.033314 3 9 0 2.321062 9.169926 -0.074331 4 8 0 1.177348 8.315345 4.492190 5 7 0 1.079662 11.286622 4.980819 6 7 0 2.365385 11.070324 5.325871 7 7 0 2.158740 13.024932 4.211952 8 7 0 -0.480471 7.326283 6.511767 9 7 0 3.576948 4.014940 12.028667 10 6 0 2.968330 12.140039 4.844477 11 6 0 0.977414 12.448244 4.315450 12 6 0 0.046908 10.313780 5.240814 13 6 0 0.063493 9.133607 4.239442 14 6 0 -1.258087 8.319198 4.395836 15 6 0 -1.262394 7.089511 3.487064 16 6 0 -1.427845 7.895333 5.824281 17 6 0 -2.170507 7.374879 8.072265 18 6 0 -0.877182 7.027858 7.795471 19 6 0 2.820673 4.525115 11.313127 20 6 0 0.069114 6.385339 8.712503 21 6 0 -0.209279 6.270941 10.078634 22 6 0 0.686436 5.660019 10.934122 23 6 0 1.889783 5.153197 10.432596 24 6 0 2.181267 5.264676 9.070396 25 6 0 1.275629 5.875340 8.223214 26 6 0 0.192692 9.629688 2.811838 27 6 0 1.221299 9.171735 1.994938 28 6 0 1.317617 9.628090 0.693559 29 6 0 0.423891 10.533473 0.153340 30 6 0 -0.604496 11.000355 0.960160 31 6 0 -0.698083 10.542384 2.259013 32 1 0 4.028996 12.289415 4.960857 33 1 0 0.037727 12.824086 3.946419 34 1 0 0.992103 7.854244 5.328244 35 1 0 -2.085123 8.974982 4.125258 36 1 0 -2.727340 7.232242 8.981990 37 1 0 -1.127407 6.672896 10.482565 38 1 0 0.464629 5.578253 11.988086 39 1 0 3.110511 4.871999 8.683988 40 1 0 1.494765 5.956424 7.169150 41 1 0 1.937718 8.464932 2.381630 42 1 0 0.534355 10.864935 -0.868189 43 1 0 -1.329097 11.713531 0.596343 44 1 0 -0.907565 10.831496 5.209362 45 1 0 0.199092 9.920990 6.243255 46 1 0 -0.411924 6.452169 3.721641 47 1 0 -2.177884 6.517979 3.627579 48 1 0 -1.197567 7.387334 2.442090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849400 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647104 4.215477 4.784507 0.000000 5 N 5.382547 3.402119 5.619255 3.012771 0.000000 6 N 6.201813 4.665790 5.725003 3.113899 1.348677 7 N 7.487674 4.499044 5.767118 4.818908 2.185700 8 N 2.551103 5.225471 7.390826 2.793797 4.523506 9 N 9.328388 12.568401 13.214904 9.002780 10.430051 10 C 7.364257 5.127058 5.782318 4.237925 2.077012 11 C 6.297055 3.288115 5.641183 4.141505 1.342585 12 C 3.966808 2.903844 5.893297 2.414969 1.442428 13 C 3.993444 2.856099 4.868940 1.405029 2.493535 14 C 2.844636 3.066384 5.789339 2.437343 3.822680 15 C 3.752993 3.991147 5.463773 2.909516 5.033117 16 C 1.731179 4.206364 7.104402 2.955995 4.301147 17 C 1.711879 6.243370 9.474356 4.990947 5.951670 18 C 2.538391 6.274981 8.760765 4.097607 5.467044 19 C 8.171608 11.458554 12.308456 7.974431 9.425881 20 C 3.975452 7.546944 9.488607 4.771179 6.242536 21 C 4.688220 8.631869 10.857690 6.108246 7.266783 22 C 6.059644 9.846517 11.669511 6.985001 8.200921 23 C 6.749050 10.107837 11.256804 6.767213 8.246034 24 C 6.283982 9.205647 9.944675 5.592353 7.362202 25 C 4.971888 7.896630 8.988686 4.459128 6.311379 26 C 5.204068 2.363748 3.615427 2.349602 2.869953 27 C 6.352212 3.613493 2.343365 2.640379 3.661734 28 C 7.503032 4.066538 1.344051 4.021513 4.603037 29 C 7.740850 3.611724 2.347415 4.930863 4.929688 30 C 6.833724 2.344130 3.602712 4.781159 4.368528 31 C 5.531109 1.355791 4.055043 3.669335 3.335041 32 H 8.283705 6.172494 6.164526 4.913734 3.115215 33 H 6.209074 2.657628 5.893466 4.682451 2.125889 34 H 4.138965 4.753356 5.717077 0.972583 3.451028 35 H 2.844841 2.359734 6.090076 3.348653 4.011424 36 H 2.442388 7.132656 10.547888 6.047975 6.851323 37 H 4.410499 8.649168 11.383108 6.625264 7.511779 38 H 6.753081 10.704925 12.721964 8.011748 9.059003 39 H 7.106780 9.642801 9.787929 5.758899 7.680182 40 H 4.915143 7.283455 7.967270 3.582091 5.776861 41 H 6.501313 4.497515 2.583741 2.248333 3.931155 42 H 8.764797 4.498138 2.587584 5.970553 5.889488 43 H 7.269758 2.557575 4.499266 5.745221 5.020757 44 H 3.696808 2.323768 6.411105 3.345477 2.051449 45 H 3.624869 3.890348 6.706620 2.569302 2.057693 46 H 4.223837 4.805381 5.409697 2.567285 5.213664 47 H 3.538385 4.576959 6.401365 3.903287 5.931511 48 H 4.648439 3.724878 4.678757 3.271748 5.180286 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850062 6.687988 0.000000 9 N 9.806825 12.012173 7.606827 0.000000 10 C 1.318929 1.355934 6.151938 10.862792 0.000000 11 C 2.201380 1.318640 5.760532 11.720576 2.082932 12 C 2.440272 3.587302 3.289163 9.910172 3.467998 13 C 3.198423 4.419641 2.953943 9.960780 4.224072 14 C 4.643620 5.818286 2.463277 10.008212 5.715130 15 C 5.691121 6.889038 3.133096 10.287428 6.726769 16 C 4.971677 6.463434 1.301527 8.865653 6.189015 17 C 6.463228 8.097376 2.300812 7.744388 7.715764 18 C 5.740618 7.617304 1.376347 6.843748 7.044908 19 C 8.882246 11.095572 6.465072 1.159408 9.992613 20 C 6.220227 8.288889 2.455740 5.377791 7.515561 21 C 7.228536 9.254288 3.729588 4.819511 8.481740 22 C 7.971371 10.079543 4.867785 3.501338 9.180495 23 C 7.830532 10.036581 5.070829 2.586425 9.011454 24 C 6.910928 9.155685 4.228671 3.501589 8.108544 25 C 6.047316 8.245409 2.849241 4.820646 7.316253 26 C 3.621656 4.165735 4.410023 11.310549 4.258832 27 C 4.001085 4.543245 5.167539 11.524640 4.470215 28 C 4.963483 4.962370 6.510221 12.848995 5.124925 29 C 5.550917 5.068471 7.178686 13.908861 5.573328 30 C 5.280580 4.723192 6.658419 13.740173 5.399249 31 C 4.366826 4.258927 5.336345 12.503181 4.762322 32 H 2.094521 2.144691 6.882827 10.891521 1.077437 33 H 3.224369 2.146985 6.088956 12.467953 3.140519 34 H 3.497010 5.416933 1.961618 8.143546 4.744212 35 H 5.063492 5.866855 3.314897 10.914437 6.006018 36 H 7.350777 8.954457 3.340548 7.705668 8.581733 37 H 7.624202 9.511451 4.075865 5.620152 8.857356 38 H 8.840862 10.899142 5.825710 3.483119 10.017820 39 H 7.088822 9.347474 4.861810 3.484106 8.221099 40 H 5.505237 7.690883 2.492032 5.632028 6.768500 41 H 3.954683 4.918590 4.919573 10.749643 4.542487 42 H 6.462292 5.754307 8.247162 14.916725 6.339138 43 H 6.035838 5.192053 7.413526 14.629956 6.057758 44 H 3.283720 3.899771 3.763667 10.633871 4.107066 45 H 2.618280 4.195339 2.695628 8.930975 3.814373 46 H 5.622664 7.074598 2.924650 9.531939 6.711091 47 H 6.652017 7.841443 3.442833 10.486256 7.718284 48 H 5.880071 6.795566 4.132823 11.228156 6.761240 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439164 1.547846 0.000000 14 C 4.696056 2.528904 1.560223 0.000000 15 C 5.866769 3.896899 2.549975 1.529057 0.000000 16 C 5.365710 2.892096 2.503822 1.499645 2.477763 17 C 7.054226 4.644479 4.772255 3.903893 4.682966 18 C 6.703033 4.263508 4.238442 3.656524 4.326033 19 C 10.730380 8.836029 8.881287 8.881456 9.192106 20 C 7.544395 5.242687 5.249884 4.912727 5.438197 21 C 8.531213 6.309887 6.508872 6.131031 6.725169 22 C 9.485330 7.381074 7.567867 7.321311 7.829435 23 C 9.563974 7.548669 7.585127 7.508336 7.869304 24 C 8.698415 6.686901 6.541538 6.558260 6.808995 25 C 7.652621 5.486731 5.287345 5.200094 5.508801 26 C 3.289513 2.527679 1.516853 2.516187 3.004281 27 C 4.022408 3.635818 2.525820 3.555065 3.568028 28 C 4.602945 4.770995 3.793498 4.696201 4.572144 29 C 4.614747 5.106150 4.334252 5.072557 5.081156 30 C 3.982060 4.384029 3.832056 4.406774 4.702422 31 C 3.266271 3.081949 2.546910 3.134035 3.707949 32 H 3.123128 4.454047 5.119061 6.635896 7.563721 33 H 1.077243 2.824390 3.702183 4.709047 5.898023 34 H 4.704339 2.636353 1.919525 2.479703 3.009571 35 H 4.634528 2.753616 2.157487 1.089612 2.153875 36 H 7.918868 5.584687 5.822001 4.936900 5.688642 37 H 8.707366 6.489299 6.815418 6.306794 7.009195 38 H 10.311599 8.253811 8.534808 8.253653 8.805333 39 H 9.001872 7.131205 6.870197 7.025387 7.144765 40 H 7.110203 4.980093 4.552606 4.566418 4.737464 41 H 4.530851 3.894654 2.722372 3.780402 3.654378 42 H 5.438132 6.153153 5.413603 6.115847 6.037413 43 H 4.437517 5.042202 4.676269 5.095360 5.453648 44 H 2.639337 1.086296 2.183238 2.663894 4.134570 45 H 3.272496 1.087352 2.157227 2.846413 4.213051 46 H 6.183509 4.174979 2.772048 2.157853 1.088361 47 H 6.752563 4.686185 3.498522 2.163477 1.088354 48 H 5.818319 4.236232 2.805391 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715938 6.598198 5.684343 0.000000 20 C 3.586474 2.530809 1.466033 4.218383 0.000000 21 C 4.714135 3.015064 2.496367 3.708435 1.398893 22 C 5.964670 4.392391 3.763910 2.446757 2.417182 23 C 6.305754 5.195478 4.257332 1.427017 2.791367 24 C 5.521169 4.938336 3.753446 2.446555 2.417678 25 C 4.140534 3.761284 2.479084 3.709155 1.398279 26 C 3.835224 6.192009 5.722827 10.258405 6.734904 27 C 4.828150 7.187972 6.530392 10.534596 7.363234 28 C 6.071599 8.466952 7.874992 11.877489 8.739431 29 C 6.522905 8.911621 8.507896 12.899061 9.517991 30 C 5.829129 8.135018 7.910536 12.682447 9.047152 31 C 4.500063 6.781963 6.560209 11.426554 7.714736 32 H 7.059078 8.501022 7.732373 10.104243 8.038260 33 H 5.474201 7.182810 7.017729 11.440546 8.010868 34 H 2.470606 4.214445 3.203802 7.088412 3.802999 35 H 2.117625 4.259869 4.326763 9.774130 5.691204 36 H 3.478434 1.076107 2.207416 6.598726 2.934283 37 H 4.825373 2.718526 2.721963 4.570572 2.155798 38 H 6.851482 5.050293 4.634634 2.667511 3.396655 39 H 6.157527 5.876033 4.619402 2.667716 3.397220 40 H 3.756287 4.032599 2.677010 4.580308 2.144386 41 H 4.848021 7.102750 6.268853 9.801704 6.920718 42 H 7.580100 9.971384 9.579906 13.921387 10.586448 43 H 6.474545 8.684543 8.601582 13.555198 9.809010 44 H 3.044647 4.662557 4.599625 9.535521 5.744059 45 H 2.631682 3.929753 3.455134 7.854410 4.314499 46 H 2.745162 4.782461 4.140528 8.473127 5.014436 47 H 2.699104 4.526540 4.395808 9.382149 5.560849 48 H 3.427872 5.713636 5.374994 10.150559 6.475072 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782773 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015553 9.053925 8.999725 7.885260 6.674644 27 C 8.706738 9.619108 9.369610 8.139334 7.047027 28 C 10.083723 11.000596 10.733167 9.484549 8.413120 29 C 10.820422 11.834050 11.694414 10.505355 9.356630 30 C 10.279597 11.387082 11.407793 10.316707 9.085847 31 C 8.923599 10.050468 10.126591 9.085142 7.826144 32 H 8.965302 9.528982 9.243472 8.345620 7.704827 33 H 8.978239 10.028593 10.214849 9.380543 8.252784 34 H 5.149404 6.027763 5.844304 4.703581 3.518138 35 H 6.802449 8.064190 8.377853 7.511515 6.139681 36 H 2.909872 4.235159 5.267306 5.289003 4.294262 37 H 1.080596 2.125994 3.378671 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399719 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136478 1.079651 41 H 8.286559 9.087264 8.705627 7.418932 6.424052 42 H 11.894986 12.899954 12.734554 11.526087 10.397074 43 H 10.990433 12.148130 12.253614 11.212492 9.951796 44 H 6.707911 7.877684 8.206730 7.445667 6.197832 45 H 5.310344 6.355911 6.568170 5.796810 4.631031 46 H 6.362803 7.338514 7.212635 6.061680 4.841975 47 H 6.749262 7.894681 8.044675 7.085000 5.784427 48 H 7.780735 8.868354 8.852755 7.736707 6.467164 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390002 2.373276 2.711019 2.385951 1.380404 32 H 5.139033 5.138071 5.713498 6.260378 6.255918 33 H 3.393445 4.306831 4.736413 4.447862 3.557554 34 H 3.181755 3.591552 4.973208 5.854978 5.614919 35 H 2.709641 3.938198 4.876653 4.949765 4.038841 36 H 7.234992 8.256650 9.528895 9.938483 9.113446 37 H 8.326184 9.154257 10.513607 11.135684 10.472657 38 H 10.034521 10.646533 12.028928 12.830319 12.335209 39 H 8.101322 8.173141 9.470048 10.584997 10.536391 40 H 5.845891 6.097990 7.446193 8.444983 8.270411 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140641 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898798 4.197546 5.176109 5.236884 4.263342 45 H 3.443766 4.433338 5.668863 6.124764 5.451778 46 H 3.360049 3.611781 4.716679 5.485290 5.324365 47 H 3.995972 4.611115 5.522661 5.913016 5.448153 48 H 2.664148 3.038905 3.795326 4.214937 3.949908 31 32 33 34 35 31 C 0.000000 32 H 5.718160 0.000000 33 H 2.931710 4.152732 0.000000 34 H 4.416221 5.387804 5.245913 0.000000 35 H 2.804193 7.004723 4.399327 3.488919 0.000000 36 H 7.763591 9.348400 8.016938 5.250810 5.199753 37 H 9.098575 9.413981 9.050739 5.696922 6.828775 38 H 10.984050 10.350186 10.832948 7.057752 8.936614 39 H 9.377576 8.350052 9.753063 4.964116 8.038102 40 H 7.067465 7.169774 7.724878 2.691342 5.585031 41 H 3.358316 5.064832 5.006071 3.154308 4.414028 42 H 3.376734 6.944021 5.221624 6.904316 5.947108 43 H 2.129375 6.934680 3.784779 6.532455 4.530394 44 H 2.971873 5.153341 2.541460 3.533682 2.451238 45 H 4.131010 4.682109 3.705329 2.395319 3.255531 46 H 4.353277 7.438472 6.391716 2.553092 3.054028 47 H 4.500957 8.579770 6.691605 3.837536 2.508616 48 H 3.199584 7.595496 5.774706 3.652745 2.478193 36 37 38 39 40 36 H 0.000000 37 H 2.263709 0.000000 38 H 4.686252 2.449371 0.000000 39 H 6.303971 4.943486 4.291451 0.000000 40 H 4.768676 4.285771 4.942301 2.466038 0.000000 41 H 8.176004 8.844859 10.138388 7.348763 5.423022 42 H 10.993686 12.213691 13.900995 11.567019 9.466503 43 H 9.610209 11.098922 13.062577 11.485934 9.182607 44 H 5.522584 6.719297 8.685078 7.983330 5.777395 45 H 4.826390 5.502859 7.206452 6.318689 4.272450 46 H 5.800081 6.802259 8.358600 6.287238 3.970711 47 H 5.429713 6.936737 8.818392 7.499575 5.132876 48 H 6.718225 8.072458 9.857064 7.990477 5.625056 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517424 0.000000 44 H 4.657503 6.246349 4.715466 0.000000 45 H 4.478289 7.181648 6.118512 1.767102 0.000000 46 H 3.371597 6.436962 6.187942 4.651611 4.331812 47 H 4.720296 6.816465 6.074751 4.766778 4.906348 48 H 3.315854 5.104039 4.705323 4.427658 4.776916 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389123 0.0704130 0.0657429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6406551975 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6008033535 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= 0.000008 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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2784. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 3126 2661. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 202. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2403 1645. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000036 0.000005649 0.000002218 2 9 0.000002911 0.000004216 0.000002006 3 9 -0.000002728 -0.000002398 -0.000001236 4 8 -0.000000994 -0.000001344 -0.000000718 5 7 0.000004715 -0.000001379 0.000000303 6 7 0.000004358 -0.000003678 -0.000001049 7 7 0.000007647 -0.000002968 -0.000000229 8 7 -0.000001446 0.000001263 0.000000276 9 7 -0.000003618 -0.000007418 -0.000003306 10 6 0.000006160 -0.000004548 -0.000001054 11 6 0.000006390 -0.000001183 0.000000419 12 6 0.000003236 0.000000745 0.000000634 13 6 0.000000116 0.000000725 0.000000355 14 6 -0.000001102 0.000003189 0.000001014 15 6 -0.000004027 0.000003351 0.000000774 16 6 -0.000000772 0.000003137 0.000001210 17 6 -0.000000299 0.000003988 0.000001480 18 6 -0.000001070 0.000001760 0.000000453 19 6 -0.000003212 -0.000005889 -0.000002641 20 6 -0.000001591 -0.000000273 -0.000000318 21 6 -0.000000902 -0.000000038 -0.000000110 22 6 -0.000001409 -0.000001904 -0.000000867 23 6 -0.000002610 -0.000003999 -0.000001867 24 6 -0.000003389 -0.000004188 -0.000002010 25 6 -0.000002950 -0.000002312 -0.000001294 26 6 0.000000147 0.000000843 0.000000399 27 6 -0.000001252 -0.000000848 -0.000000483 28 6 -0.000001309 -0.000000706 -0.000000507 29 6 -0.000000074 0.000001014 0.000000422 30 6 0.000001361 0.000002740 0.000001228 31 6 0.000001389 0.000002689 0.000001193 32 1 0.000006538 -0.000006674 -0.000001757 33 1 0.000006749 0.000000951 0.000001145 34 1 -0.000001330 -0.000001209 -0.000000557 35 1 -0.000000113 0.000004753 0.000001796 36 1 0.000000102 0.000004826 0.000001848 37 1 0.000000146 0.000001508 0.000000604 38 1 -0.000000802 -0.000001726 -0.000000757 39 1 -0.000004419 -0.000005800 -0.000002781 40 1 -0.000003499 -0.000002496 -0.000001387 41 1 -0.000002264 -0.000002271 -0.000001139 42 1 -0.000000173 0.000001063 0.000000386 43 1 0.000002433 0.000004140 0.000001893 44 1 0.000004048 0.000002344 0.000001394 45 1 0.000003078 0.000000065 0.000000397 46 1 -0.000005012 0.000001764 0.000000065 47 1 -0.000004974 0.000005021 0.000001327 48 1 -0.000004222 0.000003508 0.000000829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007647 RMS 0.000002781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000233 RMS 0.000000047 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= -1.68D-11 DEPred=-1.29D-11 R= 1.30D+00 Trust test= 1.30D+00 RLast= 8.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-4.16649123D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18302832D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004007 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 0.00000 0.00000 0.00000 0.00000 3.27146 R2 3.23498 -0.00000 0.00000 -0.00000 -0.00000 3.23498 R3 2.56207 -0.00000 0.00000 -0.00000 -0.00000 2.56207 R4 2.53989 -0.00000 0.00000 -0.00000 -0.00000 2.53989 R5 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R6 1.83791 0.00000 0.00000 0.00000 0.00000 1.83791 R7 2.54863 -0.00000 0.00000 -0.00000 -0.00000 2.54863 R8 2.53712 0.00000 0.00000 -0.00000 -0.00000 2.53712 R9 2.72579 -0.00000 0.00000 -0.00000 -0.00000 2.72579 R10 2.49241 0.00000 0.00000 0.00000 0.00000 2.49241 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49187 0.00000 0.00000 0.00000 0.00000 2.49187 R13 2.45953 -0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60092 -0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19096 0.00000 0.00000 0.00000 0.00000 2.19096 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05480 -0.00000 0.00000 -0.00000 -0.00000 2.05480 R21 2.94839 -0.00000 0.00000 -0.00000 -0.00000 2.94839 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05907 0.00000 0.00000 0.00000 0.00000 2.05907 R26 2.05670 0.00000 0.00000 0.00000 0.00000 2.05670 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58397 0.00000 0.00000 0.00000 0.00000 2.58397 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69667 0.00000 0.00000 -0.00000 -0.00000 2.69667 R33 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R34 2.64236 -0.00000 0.00000 -0.00000 -0.00000 2.64236 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R38 2.04119 0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64087 0.00000 0.00000 -0.00000 -0.00000 2.64087 R40 2.61221 0.00000 0.00000 0.00000 0.00000 2.61221 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62874 0.00000 0.00000 -0.00000 -0.00000 2.62874 R44 2.62672 -0.00000 0.00000 -0.00000 -0.00000 2.62672 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 -0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85433 0.00000 0.00000 -0.00000 -0.00000 1.85433 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12737 -0.00000 0.00000 -0.00000 -0.00000 2.12737 A5 2.23743 0.00000 0.00000 0.00000 0.00000 2.23743 A6 1.78478 0.00000 0.00000 0.00000 0.00000 1.78478 A7 1.78531 -0.00000 0.00000 -0.00000 -0.00000 1.78531 A8 1.95806 -0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01154 -0.00000 0.00000 -0.00000 -0.00000 2.01154 A10 2.12122 -0.00000 0.00000 -0.00000 -0.00000 2.12122 A11 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13894 0.00000 0.00000 0.00000 0.00000 2.13894 A14 2.21680 -0.00000 0.00000 -0.00000 -0.00000 2.21680 A15 1.97138 -0.00000 0.00000 -0.00000 -0.00000 1.97138 A16 1.87805 0.00000 0.00000 0.00000 0.00000 1.87805 A17 1.88557 0.00000 0.00000 0.00000 0.00000 1.88557 A18 1.93271 0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.89600 0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89846 -0.00000 0.00000 -0.00000 -0.00000 1.89845 A21 1.91363 -0.00000 0.00000 0.00000 0.00000 1.91363 A22 1.92781 -0.00000 0.00000 0.00000 0.00000 1.92781 A23 1.86737 0.00000 0.00000 -0.00000 -0.00000 1.86737 A24 1.90082 0.00000 0.00000 0.00000 0.00000 1.90082 A25 1.93953 -0.00000 0.00000 -0.00000 -0.00000 1.93953 A26 1.91474 -0.00000 0.00000 -0.00000 -0.00000 1.91474 A27 1.94185 -0.00000 0.00000 0.00000 0.00000 1.94185 A28 1.91654 0.00000 0.00000 0.00000 0.00000 1.91654 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91611 -0.00000 0.00000 -0.00000 -0.00000 1.91611 A31 1.91165 -0.00000 0.00000 -0.00000 -0.00000 1.91165 A32 1.89729 0.00000 0.00000 -0.00000 -0.00000 1.89729 A33 1.91840 -0.00000 0.00000 -0.00000 -0.00000 1.91840 A34 1.92619 -0.00000 0.00000 0.00000 0.00000 1.92619 A35 1.92875 -0.00000 0.00000 -0.00000 -0.00000 1.92875 A36 1.89860 0.00000 0.00000 0.00000 0.00000 1.89860 A37 1.89715 0.00000 0.00000 0.00000 0.00000 1.89715 A38 1.89412 0.00000 0.00000 -0.00000 -0.00000 1.89412 A39 1.98586 0.00000 0.00000 -0.00000 -0.00000 1.98586 A40 2.15092 -0.00000 0.00000 -0.00000 -0.00000 2.15092 A41 2.14637 -0.00000 0.00000 0.00000 0.00000 2.14637 A42 1.92942 0.00000 0.00000 0.00000 0.00000 1.92942 A43 2.10526 -0.00000 0.00000 -0.00000 -0.00000 2.10526 A44 2.24838 0.00000 0.00000 0.00000 0.00000 2.24839 A45 1.98931 0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08563 -0.00000 0.00000 0.00000 0.00000 2.08563 A47 2.20822 0.00000 0.00000 0.00000 0.00000 2.20822 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.09200 -0.00000 0.00000 0.00000 0.00000 2.09200 A50 2.07558 -0.00000 0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09869 0.00000 0.00000 0.00000 0.00000 2.09869 A53 2.07607 -0.00000 0.00000 -0.00000 -0.00000 2.07607 A54 2.08995 0.00000 0.00000 0.00000 0.00000 2.08995 A55 2.09985 -0.00000 0.00000 -0.00000 -0.00000 2.09985 A56 2.09336 -0.00000 0.00000 -0.00000 -0.00000 2.09336 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09498 0.00000 0.00000 0.00000 0.00000 2.09498 A59 2.09444 -0.00000 0.00000 -0.00000 -0.00000 2.09444 A60 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A61 2.09333 -0.00000 0.00000 0.00000 0.00000 2.09333 A62 2.10009 -0.00000 0.00000 -0.00000 -0.00000 2.10009 A63 2.10828 0.00000 0.00000 0.00000 0.00000 2.10828 A64 2.08217 -0.00000 0.00000 0.00000 0.00000 2.08217 A65 2.09272 -0.00000 0.00000 -0.00000 -0.00000 2.09272 A66 2.10367 0.00000 0.00000 -0.00000 -0.00000 2.10367 A67 2.13468 -0.00000 0.00000 -0.00000 -0.00000 2.13468 A68 2.04482 0.00000 0.00000 0.00000 0.00000 2.04482 A69 2.08939 -0.00000 0.00000 0.00000 0.00000 2.08939 A70 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A71 2.10338 0.00000 0.00000 -0.00000 -0.00000 2.10338 A72 2.06839 -0.00000 0.00000 -0.00000 -0.00000 2.06839 A73 2.07459 0.00000 0.00000 0.00000 0.00000 2.07459 A74 2.14020 -0.00000 0.00000 -0.00000 -0.00000 2.14020 A75 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 A76 2.09992 -0.00000 0.00000 -0.00000 -0.00000 2.09992 A77 2.12063 -0.00000 0.00000 -0.00000 -0.00000 2.12063 A78 2.07782 -0.00000 0.00000 -0.00000 -0.00000 2.07782 A79 2.12174 -0.00000 0.00000 -0.00000 -0.00000 2.12174 A80 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A81 2.07383 -0.00000 0.00000 -0.00000 -0.00000 2.07383 A82 2.05767 0.00000 0.00000 0.00000 0.00000 2.05767 A83 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 A85 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D1 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D2 3.13293 -0.00000 0.00000 -0.00001 -0.00001 3.13291 D3 0.00533 0.00000 0.00000 0.00000 0.00000 0.00533 D4 -3.12095 0.00000 0.00000 -0.00000 -0.00000 -3.12095 D5 1.24345 0.00000 0.00000 -0.00001 -0.00001 1.24345 D6 -0.85139 -0.00000 0.00000 -0.00001 -0.00001 -0.85140 D7 -2.93463 0.00000 0.00000 -0.00001 -0.00001 -2.93463 D8 0.00645 0.00000 0.00000 0.00000 0.00000 0.00645 D9 3.07608 0.00000 0.00000 0.00000 0.00000 3.07608 D10 -0.00818 -0.00000 0.00000 -0.00000 -0.00000 -0.00818 D11 -3.13728 -0.00000 0.00000 0.00000 0.00000 -3.13728 D12 -3.07202 -0.00000 0.00000 0.00000 0.00000 -3.07202 D13 0.08207 0.00000 0.00000 0.00000 0.00000 0.08207 D14 -1.34770 0.00000 0.00000 0.00000 0.00000 -1.34770 D15 2.79690 0.00000 0.00000 0.00000 0.00000 2.79690 D16 0.74991 0.00000 0.00000 0.00000 0.00000 0.74991 D17 1.70769 -0.00000 0.00000 -0.00000 -0.00000 1.70769 D18 -0.43089 -0.00000 0.00000 -0.00000 -0.00000 -0.43090 D19 -2.47788 -0.00000 0.00000 -0.00000 -0.00000 -2.47789 D20 -0.00287 -0.00000 0.00000 -0.00000 -0.00000 -0.00287 D21 3.13049 -0.00000 0.00000 -0.00000 -0.00000 3.13049 D22 -0.00180 0.00000 0.00000 0.00000 0.00000 -0.00180 D23 -3.13501 -0.00000 0.00000 -0.00000 -0.00000 -3.13501 D24 0.00589 0.00000 0.00000 0.00000 0.00000 0.00589 D25 3.13429 -0.00000 0.00000 -0.00000 -0.00000 3.13429 D26 -0.00628 0.00000 0.00000 -0.00000 -0.00000 -0.00628 D27 -3.13869 0.00000 0.00000 0.00001 0.00001 -3.13868 D28 0.01062 0.00000 0.00000 0.00000 0.00000 0.01062 D29 -3.13840 -0.00000 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D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12265 0.00000 0.00000 0.00000 0.00000 3.12265 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 0.00000 0.00000 0.00000 0.00000 -0.01617 D124 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 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 0.000040 0.000004 NO Predicted change in Energy=-1.941987D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902575 8.103133 6.706889 2 9 0 -1.698132 11.030780 3.033324 3 9 0 2.321039 9.169910 -0.074342 4 8 0 1.177340 8.315336 4.492182 5 7 0 1.079684 11.286610 4.980818 6 7 0 2.365405 11.070297 5.325866 7 7 0 2.158782 13.024906 4.211948 8 7 0 -0.480472 7.326295 6.511772 9 7 0 3.576964 4.014985 12.028680 10 6 0 2.968362 12.140004 4.844471 11 6 0 0.977450 12.448232 4.315447 12 6 0 0.046919 10.313780 5.240814 13 6 0 0.063490 9.133607 4.239442 14 6 0 -1.258095 8.319208 4.395840 15 6 0 -1.262417 7.089526 3.487062 16 6 0 -1.427850 7.895336 5.824284 17 6 0 -2.170523 7.374844 8.072255 18 6 0 -0.877188 7.027850 7.795470 19 6 0 2.820685 4.525149 11.313138 20 6 0 0.069111 6.385340 8.712504 21 6 0 -0.209311 6.270886 10.078624 22 6 0 0.686409 5.659974 10.934116 23 6 0 1.889790 5.153220 10.432604 24 6 0 2.181303 5.264754 9.070415 25 6 0 1.275660 5.875407 8.223229 26 6 0 0.192686 9.629688 2.811837 27 6 0 1.221286 9.171727 1.994932 28 6 0 1.317601 9.628082 0.693553 29 6 0 0.423879 10.533473 0.153339 30 6 0 -0.604501 11.000363 0.960164 31 6 0 -0.698084 10.542391 2.259017 32 1 0 4.029030 12.289367 4.960850 33 1 0 0.037766 12.824086 3.946418 34 1 0 0.992098 7.854241 5.328241 35 1 0 -2.085128 8.975000 4.125270 36 1 0 -2.727361 7.232191 8.981974 37 1 0 -1.127466 6.672786 10.482546 38 1 0 0.464579 5.578164 11.988072 39 1 0 3.110572 4.872130 8.684016 40 1 0 1.494820 5.956533 7.169174 41 1 0 1.937701 8.464918 2.381621 42 1 0 0.534341 10.864934 -0.868190 43 1 0 -1.329097 11.713544 0.596351 44 1 0 -0.907548 10.831507 5.209364 45 1 0 0.199100 9.920988 6.243255 46 1 0 -0.411948 6.452179 3.721626 47 1 0 -2.177908 6.517997 3.627584 48 1 0 -1.197601 7.387354 2.442089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849420 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647112 4.215477 4.784505 0.000000 5 N 5.382586 3.402123 5.619255 3.012768 0.000000 6 N 6.201846 4.665795 5.725005 3.113894 1.348676 7 N 7.487718 4.499053 5.767114 4.818902 2.185701 8 N 2.551103 5.225467 7.390824 2.793794 4.523495 9 N 9.328389 12.568392 13.214907 9.002778 10.430020 10 C 7.364294 5.127066 5.782319 4.237919 2.077012 11 C 6.297099 3.288122 5.641177 4.141500 1.342585 12 C 3.966844 2.903843 5.893297 2.414970 1.442428 13 C 3.993458 2.856098 4.868940 1.405029 2.493534 14 C 2.844634 3.066383 5.789337 2.437343 3.822680 15 C 3.752972 3.991142 5.463767 2.909517 5.033117 16 C 1.731180 4.206367 7.104400 2.955995 4.301151 17 C 1.711879 6.243385 9.474357 4.990955 5.951701 18 C 2.538391 6.274985 8.760766 4.097611 5.467051 19 C 8.171609 11.458545 12.308459 7.974430 9.425854 20 C 3.975452 7.546943 9.488608 4.771181 6.242531 21 C 4.688219 8.631885 10.857704 6.108265 7.266817 22 C 6.059643 9.846528 11.669525 6.985017 8.200942 23 C 6.749052 10.107831 11.256806 6.767213 8.246013 24 C 6.283985 9.205626 9.944665 5.592334 7.362141 25 C 4.971891 7.896609 8.988674 4.459107 6.311320 26 C 5.204078 2.363748 3.615427 2.349601 2.869953 27 C 6.352216 3.613493 2.343365 2.640378 3.661733 28 C 7.503036 4.066538 1.344051 4.021512 4.603037 29 C 7.740856 3.611725 2.347415 4.930862 4.929690 30 C 6.833735 2.344130 3.602713 4.781159 4.368532 31 C 5.531122 1.355791 4.055043 3.669335 3.335044 32 H 8.283740 6.172502 6.164529 4.913727 3.115215 33 H 6.209122 2.657636 5.893458 4.682448 2.125890 34 H 4.138972 4.753355 5.717078 0.972583 3.451019 35 H 2.844842 2.359734 6.090077 3.348653 4.011425 36 H 2.442387 7.132673 10.547889 6.047985 6.851362 37 H 4.410498 8.649201 11.383132 6.625297 7.511851 38 H 6.753079 10.704945 12.721985 8.011772 9.059046 39 H 7.106782 9.642766 9.787907 5.758865 7.680088 40 H 4.915148 7.283419 7.967243 3.582043 5.776761 41 H 6.501315 4.497515 2.583741 2.248332 3.931153 42 H 8.764802 4.498138 2.587584 5.970552 5.889491 43 H 7.269771 2.557575 4.499266 5.745220 5.020762 44 H 3.696855 2.323765 6.411102 3.345478 2.051449 45 H 3.624905 3.890346 6.706622 2.569305 2.057693 46 H 4.223821 4.805374 5.409681 2.567284 5.213660 47 H 3.538349 4.576958 6.401361 3.903287 5.931511 48 H 4.648418 3.724869 4.678756 3.271755 5.180287 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850045 6.687976 0.000000 9 N 9.806785 12.012129 7.606829 0.000000 10 C 1.318929 1.355934 6.151922 10.862744 0.000000 11 C 2.201379 1.318640 5.760522 11.720542 2.082931 12 C 2.440272 3.587302 3.289155 9.910155 3.467998 13 C 3.198421 4.419640 2.953939 9.960775 4.224071 14 C 4.643618 5.818287 2.463278 10.008216 5.715129 15 C 5.691119 6.889036 3.133109 10.287452 6.726767 16 C 4.971678 6.463440 1.301527 8.865654 6.189017 17 C 6.463255 8.097411 2.300812 7.744389 7.715794 18 C 5.740621 7.617311 1.376348 6.843749 7.044911 19 C 8.882210 11.095534 6.465073 1.159408 9.992571 20 C 6.220217 8.288883 2.455740 5.377792 7.515550 21 C 7.228569 9.254326 3.729591 4.819511 8.481775 22 C 7.971392 10.079566 4.867788 3.501338 9.180516 23 C 7.830503 10.036552 5.070830 2.586425 9.011421 24 C 6.910852 9.155609 4.228670 3.501590 8.108460 25 C 6.047243 8.245340 2.849239 4.820646 7.316176 26 C 3.621657 4.165735 4.410020 11.310545 4.258834 27 C 4.001086 4.543242 5.167537 11.524639 4.470215 28 C 4.963486 4.962369 6.510219 12.848996 5.124928 29 C 5.550922 5.068475 7.178684 13.908859 5.573335 30 C 5.280585 4.723199 6.658416 13.740168 5.399257 31 C 4.366830 4.258932 5.336342 12.503175 4.762328 32 H 2.094521 2.144691 6.882809 10.891464 1.077437 33 H 3.224369 2.146985 6.088950 12.467925 3.140519 34 H 3.496997 5.416922 1.961616 8.143544 4.744198 35 H 5.063490 5.866858 3.314896 10.914437 6.006019 36 H 7.350813 8.954501 3.340548 7.705670 8.581773 37 H 7.624277 9.511533 4.075871 5.620152 8.857436 38 H 8.840907 10.899192 5.825714 3.483120 10.017869 39 H 7.088704 9.347356 4.861808 3.484106 8.220969 40 H 5.505115 7.690770 2.492028 5.632028 6.768375 41 H 3.954682 4.918584 4.919571 10.749645 4.542484 42 H 6.462298 5.754311 8.247160 14.916723 6.339145 43 H 6.035845 5.192063 7.413523 14.629950 6.057768 44 H 3.283719 3.899772 3.763665 10.633857 4.107066 45 H 2.618280 4.195340 2.695617 8.930957 3.814374 46 H 5.622658 7.074589 2.924669 9.531972 6.711083 47 H 6.652014 7.841443 3.442844 10.486279 7.718282 48 H 5.880072 6.795566 4.132835 11.228183 6.761241 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439162 1.547847 0.000000 14 C 4.696058 2.528905 1.560222 0.000000 15 C 5.866767 3.896900 2.549975 1.529058 0.000000 16 C 5.365717 2.892102 2.503824 1.499645 2.477762 17 C 7.054261 4.644508 4.772265 3.903892 4.682955 18 C 6.703042 4.263517 4.238446 3.656525 4.326036 19 C 10.730351 8.836014 8.881283 8.881460 9.192128 20 C 7.544392 5.242687 5.249885 4.912729 5.438207 21 C 8.531249 6.309917 6.508890 6.131036 6.725169 22 C 9.485353 7.381093 7.567880 7.321316 7.829442 23 C 9.563952 7.548658 7.585124 7.508340 7.869323 24 C 8.698352 6.686860 6.541518 6.558262 6.809026 25 C 7.652563 5.486690 5.287323 5.200095 5.508830 26 C 3.289511 2.527678 1.516853 2.516185 3.004277 27 C 4.022403 3.635817 2.525820 3.555063 3.568024 28 C 4.602941 4.770995 3.793498 4.696199 4.572138 29 C 4.614747 5.106150 4.334252 5.072556 5.081149 30 C 3.982062 4.384029 3.832056 4.406773 4.702416 31 C 3.266274 3.081948 2.546910 3.134034 3.707943 32 H 3.123128 4.454047 5.119059 6.635894 7.563717 33 H 1.077244 2.824391 3.702183 4.709051 5.898023 34 H 4.704330 2.636349 1.919525 2.479705 3.009580 35 H 4.634532 2.753615 2.157486 1.089612 2.153875 36 H 7.918912 5.584720 5.822013 4.936899 5.688627 37 H 8.707442 6.489358 6.815450 6.306802 7.009186 38 H 10.311645 8.253846 8.534829 8.253660 8.805333 39 H 9.001774 7.131141 6.870164 7.025387 7.144804 40 H 7.110105 4.980019 4.552564 4.566416 4.737508 41 H 4.530845 3.894654 2.722372 3.780400 3.654375 42 H 5.438131 6.153152 5.413603 6.115845 6.037406 43 H 4.437522 5.042202 4.676269 5.095359 5.453642 44 H 2.639337 1.086296 2.183238 2.663897 4.134572 45 H 3.272497 1.087351 2.157227 2.846411 4.213053 46 H 6.183502 4.174980 2.772044 2.157853 1.088361 47 H 6.752564 4.686186 3.498521 2.163478 1.088354 48 H 5.818316 4.236233 2.805393 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715940 6.598200 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714137 3.015061 2.496367 3.708435 1.398893 22 C 5.964672 4.392390 3.763910 2.446757 2.417182 23 C 6.305755 5.195479 4.257333 1.427017 2.791368 24 C 5.521170 4.938339 3.753447 2.446555 2.417678 25 C 4.140534 3.761287 2.479084 3.709155 1.398279 26 C 3.835225 6.192017 5.722830 10.258402 6.734905 27 C 4.828149 7.187976 6.530393 10.534596 7.363235 28 C 6.071598 8.466955 7.874993 11.877490 8.739432 29 C 6.522904 8.911626 8.507898 12.899060 9.517992 30 C 5.829130 8.135026 7.910539 12.682443 9.047152 31 C 4.500065 6.781973 6.560212 11.426550 7.714736 32 H 7.059077 8.501049 7.732374 10.104194 8.038246 33 H 5.474212 7.182848 7.017741 11.440522 8.010868 34 H 2.470607 4.214452 3.203806 7.088411 3.803000 35 H 2.117625 4.259869 4.326763 9.774130 5.691204 36 H 3.478433 1.076107 2.207416 6.598729 2.934285 37 H 4.825377 2.718521 2.721964 4.570572 2.155799 38 H 6.851485 5.050291 4.634634 2.667511 3.396655 39 H 6.157526 5.876036 4.619403 2.667716 3.397221 40 H 3.756286 4.032605 2.677011 4.580307 2.144386 41 H 4.848019 7.102752 6.268854 9.801706 6.920720 42 H 7.580100 9.971388 9.579908 13.921386 10.586449 43 H 6.474547 8.684553 8.601585 13.555193 9.809011 44 H 3.044658 4.662593 4.599638 9.535509 5.744063 45 H 2.631686 3.929784 3.455143 7.854393 4.314498 46 H 2.745165 4.782455 4.140537 8.473158 5.014454 47 H 2.699100 4.526516 4.395804 9.382170 5.560855 48 H 3.427872 5.713625 5.374998 10.150584 6.475083 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421629 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015569 9.053939 8.999723 7.885242 6.674626 27 C 8.706754 9.619122 9.369610 8.139320 7.047011 28 C 10.083738 11.000609 10.733168 9.484536 8.413106 29 C 10.820437 11.834063 11.694413 10.505340 9.356615 30 C 10.279613 11.387094 11.407790 10.316689 9.085829 31 C 8.923615 10.050480 10.126588 9.085123 7.826125 32 H 8.965337 9.529002 9.243432 8.345526 7.704743 33 H 8.978276 10.028617 10.214832 9.380490 8.252735 34 H 5.149421 6.027776 5.844303 4.703564 3.518117 35 H 6.802452 8.064192 8.377854 7.511512 6.139678 36 H 2.909868 4.235157 5.267308 5.289009 4.294268 37 H 1.080595 2.125993 3.378670 3.863240 3.393426 38 H 2.140088 1.080150 2.152042 3.399719 3.862673 39 H 3.863039 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286574 9.087278 8.705629 7.418919 6.424038 42 H 11.895001 12.899967 12.734554 11.526073 10.397059 43 H 10.990449 12.148142 12.253610 11.212474 9.951778 44 H 6.707943 7.877705 8.206722 7.445634 6.197799 45 H 5.310377 6.355933 6.568157 5.796764 4.630983 46 H 6.362810 7.338528 7.212663 6.061722 4.842016 47 H 6.749249 7.894677 8.044693 7.085037 5.784463 48 H 7.780739 8.868363 8.852778 7.736739 6.467194 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425216 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390002 2.373276 2.711019 2.385951 1.380404 32 H 5.139036 5.138071 5.713502 6.260387 6.255928 33 H 3.393442 4.306825 4.736407 4.447858 3.557554 34 H 3.181755 3.591552 4.973208 5.854978 5.614918 35 H 2.709641 3.938199 4.876654 4.949766 4.038842 36 H 7.235002 8.256655 9.528899 9.938489 9.113457 37 H 8.326214 9.154285 10.513634 11.135712 10.472687 38 H 10.034543 10.646555 12.028949 12.830340 12.335231 39 H 8.101291 8.173114 9.470023 10.584970 10.536361 40 H 5.845854 6.097956 7.446163 8.444953 8.270379 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898796 4.197544 5.176105 5.236879 4.263338 45 H 3.443767 4.433340 5.668865 6.124765 5.451778 46 H 3.360039 3.611767 4.716664 5.485274 5.324352 47 H 3.995971 4.611112 5.522658 5.913013 5.448150 48 H 2.664147 3.038906 3.795323 4.214930 3.949899 31 32 33 34 35 31 C 0.000000 32 H 5.718167 0.000000 33 H 2.931711 4.152732 0.000000 34 H 4.416220 5.387789 5.245907 0.000000 35 H 2.804194 7.004723 4.399333 3.488920 0.000000 36 H 7.763603 9.348438 8.016985 5.250818 5.199752 37 H 9.098606 9.414062 9.050814 5.696951 6.828782 38 H 10.984072 10.350237 10.832993 7.057772 8.936618 39 H 9.377545 8.349907 9.752979 4.964086 8.038098 40 H 7.067430 7.169638 7.724795 2.691293 5.585026 41 H 3.358316 5.064829 5.006065 3.154309 4.414028 42 H 3.376734 6.944031 5.221620 6.904316 5.947109 43 H 2.129375 6.934692 3.784781 6.532454 4.530395 44 H 2.971869 5.153341 2.541461 3.533681 2.451239 45 H 4.131009 4.682110 3.705330 2.395316 3.255526 46 H 4.353267 7.438463 6.391711 2.553104 3.054028 47 H 4.500956 8.579767 6.691609 3.837542 2.508618 48 H 3.199577 7.595497 5.774703 3.652759 2.478190 36 37 38 39 40 36 H 0.000000 37 H 2.263695 0.000000 38 H 4.686247 2.449369 0.000000 39 H 6.303978 4.943485 4.291451 0.000000 40 H 4.768685 4.285772 4.942300 2.466036 0.000000 41 H 8.176006 8.844884 10.138409 7.348738 5.422989 42 H 10.993691 12.213718 13.901017 11.566993 9.466475 43 H 9.610221 11.098953 13.062598 11.485903 9.182576 44 H 5.522625 6.719358 8.685115 7.983276 5.777336 45 H 4.826425 5.502924 7.206491 6.318620 4.272367 46 H 5.800071 6.802255 8.358608 6.287291 3.970770 47 H 5.429683 6.936706 8.818377 7.499628 5.132936 48 H 6.718210 8.072452 9.857069 7.990518 5.625097 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657501 6.246345 4.715462 0.000000 45 H 4.478292 7.181649 6.118511 1.767101 0.000000 46 H 3.371585 6.436947 6.187930 4.651613 4.331816 47 H 4.720293 6.816461 6.074748 4.766782 4.906348 48 H 3.315859 5.104031 4.705312 4.427656 4.776918 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389119 0.0704132 0.0657428 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6403951285 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6005432926 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= -0.000009 -0.000015 0.000018 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1665. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2212 198. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1665. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 2756 2670. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000138 0.000005675 0.000002158 2 9 0.000002865 0.000004341 0.000001983 3 9 -0.000002703 -0.000002388 -0.000001283 4 8 -0.000001138 -0.000001316 -0.000000530 5 7 0.000004810 -0.000001099 -0.000000136 6 7 0.000004777 -0.000003721 -0.000000617 7 7 0.000007071 -0.000003142 -0.000000314 8 7 -0.000001496 0.000001265 0.000000372 9 7 -0.000003649 -0.000007436 -0.000003304 10 6 0.000006218 -0.000004877 -0.000001050 11 6 0.000006324 -0.000000673 0.000000454 12 6 0.000003037 0.000000400 0.000000575 13 6 0.000000393 0.000000853 0.000000291 14 6 -0.000001138 0.000003131 0.000001137 15 6 -0.000004013 0.000003391 0.000000838 16 6 -0.000000970 0.000003104 0.000001026 17 6 -0.000000186 0.000004009 0.000001529 18 6 -0.000001110 0.000001618 0.000000541 19 6 -0.000003190 -0.000005865 -0.000002680 20 6 -0.000001665 -0.000000209 -0.000000286 21 6 -0.000000832 -0.000000057 -0.000000140 22 6 -0.000001356 -0.000001853 -0.000000938 23 6 -0.000002733 -0.000003949 -0.000001841 24 6 -0.000003487 -0.000004205 -0.000002066 25 6 -0.000002850 -0.000002391 -0.000001228 26 6 0.000000184 0.000000880 0.000000292 27 6 -0.000001250 -0.000000841 -0.000000473 28 6 -0.000001396 -0.000000729 -0.000000378 29 6 -0.000000036 0.000001054 0.000000357 30 6 0.000001380 0.000002728 0.000001217 31 6 0.000001482 0.000002547 0.000001167 32 1 0.000006578 -0.000006640 -0.000001749 33 1 0.000006891 0.000000825 0.000001217 34 1 -0.000001311 -0.000001132 -0.000000682 35 1 -0.000000128 0.000004724 0.000001824 36 1 0.000000131 0.000004811 0.000001900 37 1 0.000000145 0.000001587 0.000000625 38 1 -0.000000791 -0.000001698 -0.000000756 39 1 -0.000004418 -0.000005834 -0.000002791 40 1 -0.000003502 -0.000002533 -0.000001396 41 1 -0.000002299 -0.000002210 -0.000001153 42 1 -0.000000174 0.000001062 0.000000393 43 1 0.000002397 0.000004157 0.000001893 44 1 0.000004058 0.000002307 0.000001398 45 1 0.000003155 0.000000083 0.000000417 46 1 -0.000005042 0.000001763 0.000000052 47 1 -0.000004967 0.000005015 0.000001312 48 1 -0.000004202 0.000003472 0.000000820 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007436 RMS 0.000002782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000244 RMS 0.000000052 Search for a local minimum. Step number 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= -6.82D-12 DEPred=-1.94D-11 R= 3.51D-01 Trust test= 3.51D-01 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 -1 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-4.92159696D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18302824D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004190 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 -0.00000 0.00000 -0.00000 -0.00000 3.27146 R2 3.23498 0.00000 0.00000 0.00000 0.00000 3.23498 R3 2.56207 0.00000 0.00000 0.00000 0.00000 2.56207 R4 2.53989 0.00000 0.00000 0.00000 0.00000 2.53989 R5 2.65512 -0.00000 0.00000 -0.00000 -0.00000 2.65512 R6 1.83791 -0.00000 0.00000 -0.00000 -0.00000 1.83791 R7 2.54863 0.00000 0.00000 0.00000 0.00000 2.54863 R8 2.53712 -0.00000 0.00000 0.00000 0.00000 2.53712 R9 2.72579 0.00000 0.00000 0.00000 0.00000 2.72579 R10 2.49241 -0.00000 0.00000 -0.00000 -0.00000 2.49241 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49187 -0.00000 0.00000 -0.00000 -0.00000 2.49187 R13 2.45953 0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19096 -0.00000 0.00000 -0.00000 -0.00000 2.19096 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92501 -0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05480 0.00000 0.00000 0.00000 0.00000 2.05480 R21 2.94839 0.00000 0.00000 0.00000 0.00000 2.94839 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05907 -0.00000 0.00000 -0.00000 -0.00000 2.05907 R26 2.05670 -0.00000 0.00000 -0.00000 -0.00000 2.05670 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58397 -0.00000 0.00000 -0.00000 -0.00000 2.58397 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69667 -0.00000 0.00000 0.00000 0.00000 2.69667 R33 2.64352 -0.00000 0.00000 -0.00000 -0.00000 2.64352 R34 2.64236 0.00000 0.00000 0.00000 0.00000 2.64236 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R38 2.04119 -0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64087 -0.00000 0.00000 0.00000 0.00000 2.64087 R40 2.61221 -0.00000 0.00000 -0.00000 -0.00000 2.61221 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62874 -0.00000 0.00000 0.00000 0.00000 2.62874 R44 2.62672 0.00000 0.00000 0.00000 0.00000 2.62672 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 -0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85433 -0.00000 0.00000 0.00000 0.00000 1.85433 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12737 0.00000 0.00000 0.00000 0.00000 2.12737 A5 2.23743 -0.00000 0.00000 -0.00000 -0.00000 2.23743 A6 1.78478 -0.00000 0.00000 -0.00000 -0.00000 1.78478 A7 1.78531 0.00000 0.00000 0.00000 0.00000 1.78531 A8 1.95806 0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01154 0.00000 0.00000 0.00000 0.00000 2.01154 A10 2.12122 0.00000 0.00000 0.00000 0.00000 2.12122 A11 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13894 0.00000 0.00000 -0.00000 -0.00000 2.13894 A14 2.21680 0.00000 0.00000 0.00000 0.00000 2.21680 A15 1.97138 0.00000 0.00000 0.00000 0.00000 1.97138 A16 1.87805 -0.00000 0.00000 0.00000 0.00000 1.87805 A17 1.88557 -0.00000 0.00000 -0.00000 -0.00000 1.88557 A18 1.93271 -0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.89600 -0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89845 0.00000 0.00000 0.00000 0.00000 1.89846 A21 1.91363 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000258 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-2.158125D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902557 8.103167 6.706897 2 9 0 -1.698138 11.030766 3.033314 3 9 0 2.321063 9.169927 -0.074331 4 8 0 1.177348 8.315345 4.492190 5 7 0 1.079661 11.286623 4.980819 6 7 0 2.365384 11.070325 5.325871 7 7 0 2.158738 13.024933 4.211953 8 7 0 -0.480471 7.326282 6.511767 9 7 0 3.576946 4.014938 12.028667 10 6 0 2.968329 12.140040 4.844477 11 6 0 0.977413 12.448244 4.315450 12 6 0 0.046908 10.313780 5.240814 13 6 0 0.063493 9.133607 4.239442 14 6 0 -1.258087 8.319198 4.395836 15 6 0 -1.262393 7.089510 3.487064 16 6 0 -1.427845 7.895332 5.824281 17 6 0 -2.170506 7.374880 8.072266 18 6 0 -0.877181 7.027858 7.795471 19 6 0 2.820672 4.525113 11.313127 20 6 0 0.069114 6.385339 8.712503 21 6 0 -0.209277 6.270944 10.078634 22 6 0 0.686438 5.660021 10.934123 23 6 0 1.889783 5.153196 10.432596 24 6 0 2.181266 5.264672 9.070396 25 6 0 1.275628 5.875337 8.223213 26 6 0 0.192692 9.629689 2.811837 27 6 0 1.221300 9.171735 1.994938 28 6 0 1.317617 9.628091 0.693559 29 6 0 0.423891 10.533474 0.153340 30 6 0 -0.604496 11.000355 0.960159 31 6 0 -0.698083 10.542384 2.259013 32 1 0 4.028995 12.289417 4.960857 33 1 0 0.037725 12.824086 3.946420 34 1 0 0.992104 7.854244 5.328244 35 1 0 -2.085123 8.974982 4.125258 36 1 0 -2.727338 7.232244 8.981991 37 1 0 -1.127404 6.672901 10.482565 38 1 0 0.464631 5.578257 11.988087 39 1 0 3.110508 4.871993 8.683987 40 1 0 1.494763 5.956418 7.169149 41 1 0 1.937719 8.464933 2.381630 42 1 0 0.534355 10.864936 -0.868189 43 1 0 -1.329097 11.713531 0.596343 44 1 0 -0.907566 10.831495 5.209363 45 1 0 0.199092 9.920989 6.243255 46 1 0 -0.411923 6.452169 3.721641 47 1 0 -2.177883 6.517978 3.627579 48 1 0 -1.197566 7.387333 2.442090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849399 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647104 4.215477 4.784507 0.000000 5 N 5.382545 3.402118 5.619255 3.012771 0.000000 6 N 6.201811 4.665790 5.725003 3.113899 1.348677 7 N 7.487672 4.499043 5.767118 4.818908 2.185700 8 N 2.551103 5.225471 7.390826 2.793797 4.523507 9 N 9.328388 12.568402 13.214905 9.002781 10.430052 10 C 7.364255 5.127057 5.782318 4.237925 2.077012 11 C 6.297053 3.288114 5.641183 4.141505 1.342585 12 C 3.966806 2.903844 5.893297 2.414969 1.442428 13 C 3.993444 2.856099 4.868940 1.405029 2.493534 14 C 2.844636 3.066384 5.789339 2.437343 3.822680 15 C 3.752994 3.991147 5.463774 2.909516 5.033117 16 C 1.731180 4.206364 7.104402 2.955995 4.301147 17 C 1.711879 6.243370 9.474356 4.990947 5.951668 18 C 2.538391 6.274980 8.760766 4.097607 5.467044 19 C 8.171608 11.458554 12.308457 7.974431 9.425882 20 C 3.975452 7.546944 9.488607 4.771179 6.242535 21 C 4.688220 8.631868 10.857690 6.108246 7.266781 22 C 6.059643 9.846516 11.669512 6.985001 8.200920 23 C 6.749050 10.107837 11.256805 6.767213 8.246035 24 C 6.283982 9.205649 9.944677 5.592354 7.362205 25 C 4.971888 7.896632 8.988688 4.459130 6.311382 26 C 5.204068 2.363748 3.615427 2.349602 2.869952 27 C 6.352212 3.613493 2.343365 2.640379 3.661734 28 C 7.503032 4.066538 1.344051 4.021513 4.603037 29 C 7.740850 3.611724 2.347415 4.930863 4.929688 30 C 6.833723 2.344130 3.602712 4.781160 4.368528 31 C 5.531108 1.355791 4.055043 3.669335 3.335041 32 H 8.283704 6.172494 6.164526 4.913734 3.115215 33 H 6.209071 2.657627 5.893466 4.682451 2.125889 34 H 4.138965 4.753356 5.717078 0.972583 3.451028 35 H 2.844841 2.359734 6.090076 3.348653 4.011424 36 H 2.442388 7.132656 10.547888 6.047975 6.851321 37 H 4.410499 8.649166 11.383107 6.625263 7.511775 38 H 6.753080 10.704923 12.721964 8.011747 9.059001 39 H 7.106780 9.642804 9.787931 5.758901 7.680186 40 H 4.915143 7.283458 7.967272 3.582094 5.776866 41 H 6.501314 4.497515 2.583741 2.248333 3.931155 42 H 8.764796 4.498138 2.587583 5.970553 5.889488 43 H 7.269758 2.557575 4.499266 5.745221 5.020757 44 H 3.696806 2.323769 6.411106 3.345477 2.051449 45 H 3.624868 3.890349 6.706620 2.569301 2.057693 46 H 4.223838 4.805382 5.409698 2.567286 5.213665 47 H 3.538386 4.576959 6.401366 3.903287 5.931511 48 H 4.648440 3.724878 4.678757 3.271747 5.180286 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850062 6.687989 0.000000 9 N 9.806827 12.012175 7.606827 0.000000 10 C 1.318929 1.355934 6.151938 10.862794 0.000000 11 C 2.201380 1.318640 5.760532 11.720577 2.082932 12 C 2.440272 3.587302 3.289163 9.910173 3.467998 13 C 3.198423 4.419641 2.953943 9.960781 4.224071 14 C 4.643620 5.818286 2.463277 10.008212 5.715129 15 C 5.691121 6.889037 3.133096 10.287428 6.726769 16 C 4.971677 6.463434 1.301527 8.865653 6.189015 17 C 6.463227 8.097374 2.300812 7.744387 7.715763 18 C 5.740618 7.617304 1.376347 6.843748 7.044907 19 C 8.882248 11.095574 6.465072 1.159408 9.992615 20 C 6.220227 8.288889 2.455740 5.377791 7.515561 21 C 7.228534 9.254286 3.729588 4.819511 8.481738 22 C 7.971370 10.079542 4.867785 3.501338 9.180494 23 C 7.830534 10.036582 5.070829 2.586425 9.011455 24 C 6.910932 9.155688 4.228671 3.501589 8.108548 25 C 6.047319 8.245412 2.849241 4.820646 7.316256 26 C 3.621656 4.165735 4.410024 11.310550 4.258832 27 C 4.001086 4.543245 5.167540 11.524641 4.470214 28 C 4.963483 4.962370 6.510222 12.848997 5.124925 29 C 5.550917 5.068471 7.178687 13.908863 5.573328 30 C 5.280580 4.723192 6.658419 13.740174 5.399248 31 C 4.366826 4.258926 5.336346 12.503182 4.762321 32 H 2.094521 2.144691 6.882827 10.891524 1.077437 33 H 3.224369 2.146985 6.088956 12.467955 3.140519 34 H 3.497011 5.416933 1.961618 8.143546 4.744212 35 H 5.063492 5.866854 3.314897 10.914437 6.006017 36 H 7.350776 8.954454 3.340548 7.705667 8.581731 37 H 7.624198 9.511447 4.075864 5.620152 8.857352 38 H 8.840860 10.899139 5.825709 3.483119 10.017817 39 H 7.088828 9.347480 4.861811 3.484106 8.221105 40 H 5.505243 7.690889 2.492033 5.632029 6.768506 41 H 3.954683 4.918590 4.919573 10.749644 4.542486 42 H 6.462292 5.754306 8.247162 14.916726 6.339138 43 H 6.035838 5.192052 7.413526 14.629957 6.057757 44 H 3.283720 3.899771 3.763667 10.633871 4.107066 45 H 2.618279 4.195339 2.695628 8.930976 3.814373 46 H 5.622665 7.074598 2.924649 9.531938 6.711091 47 H 6.652017 7.841443 3.442833 10.486255 7.718284 48 H 5.880071 6.795566 4.132823 11.228155 6.761240 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439163 1.547846 0.000000 14 C 4.696056 2.528904 1.560223 0.000000 15 C 5.866769 3.896899 2.549976 1.529057 0.000000 16 C 5.365709 2.892096 2.503823 1.499645 2.477763 17 C 7.054224 4.644478 4.772254 3.903893 4.682967 18 C 6.703032 4.263507 4.238442 3.656524 4.326033 19 C 10.730381 8.836029 8.881288 8.881456 9.192106 20 C 7.544395 5.242687 5.249884 4.912727 5.438196 21 C 8.531211 6.309886 6.508871 6.131031 6.725169 22 C 9.485328 7.381073 7.567867 7.321310 7.829435 23 C 9.563975 7.548670 7.585128 7.508336 7.869303 24 C 8.698418 6.686903 6.541539 6.558260 6.808995 25 C 7.652624 5.486733 5.287346 5.200095 5.508800 26 C 3.289513 2.527679 1.516853 2.516187 3.004281 27 C 4.022408 3.635818 2.525820 3.555065 3.568029 28 C 4.602945 4.770995 3.793498 4.696201 4.572145 29 C 4.614747 5.106150 4.334252 5.072558 5.081156 30 C 3.982059 4.384030 3.832056 4.406774 4.702423 31 C 3.266271 3.081949 2.546910 3.134035 3.707949 32 H 3.123128 4.454047 5.119060 6.635896 7.563721 33 H 1.077243 2.824390 3.702183 4.709047 5.898022 34 H 4.704339 2.636353 1.919526 2.479703 3.009571 35 H 4.634528 2.753616 2.157487 1.089612 2.153875 36 H 7.918866 5.584685 5.822001 4.936900 5.688643 37 H 8.707361 6.489296 6.815416 6.306793 7.009196 38 H 10.311596 8.253809 8.534807 8.253653 8.805333 39 H 9.001877 7.131208 6.870199 7.025388 7.144764 40 H 7.110207 4.980096 4.552609 4.566418 4.737463 41 H 4.530851 3.894654 2.722372 3.780402 3.654379 42 H 5.438132 6.153153 5.413603 6.115847 6.037414 43 H 4.437517 5.042203 4.676269 5.095360 5.453649 44 H 2.639337 1.086296 2.183238 2.663894 4.134570 45 H 3.272496 1.087351 2.157226 2.846413 4.213051 46 H 6.183509 4.174979 2.772048 2.157853 1.088361 47 H 6.752563 4.686185 3.498522 2.163477 1.088354 48 H 5.818318 4.236232 2.805390 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715938 6.598198 5.684343 0.000000 20 C 3.586473 2.530809 1.466033 4.218383 0.000000 21 C 4.714134 3.015064 2.496367 3.708435 1.398893 22 C 5.964670 4.392391 3.763909 2.446757 2.417182 23 C 6.305754 5.195477 4.257332 1.427017 2.791367 24 C 5.521169 4.938336 3.753446 2.446555 2.417678 25 C 4.140534 3.761284 2.479084 3.709155 1.398279 26 C 3.835224 6.192009 5.722827 10.258406 6.734904 27 C 4.828151 7.187972 6.530392 10.534597 7.363234 28 C 6.071599 8.466952 7.874992 11.877490 8.739431 29 C 6.522905 8.911621 8.507896 12.899062 9.517991 30 C 5.829129 8.135018 7.910536 12.682448 9.047152 31 C 4.500063 6.781963 6.560209 11.426555 7.714736 32 H 7.059077 8.501020 7.732373 10.104246 8.038261 33 H 5.474200 7.182808 7.017728 11.440547 8.010867 34 H 2.470606 4.214445 3.203802 7.088413 3.802999 35 H 2.117625 4.259869 4.326763 9.774130 5.691204 36 H 3.478434 1.076107 2.207416 6.598725 2.934283 37 H 4.825372 2.718526 2.721963 4.570572 2.155798 38 H 6.851482 5.050293 4.634634 2.667511 3.396655 39 H 6.157527 5.876032 4.619402 2.667716 3.397220 40 H 3.756287 4.032599 2.677010 4.580308 2.144386 41 H 4.848021 7.102750 6.268853 9.801705 6.920719 42 H 7.580101 9.971383 9.579906 13.921388 10.586448 43 H 6.474545 8.684543 8.601582 13.555198 9.809010 44 H 3.044646 4.662555 4.599623 9.535521 5.744058 45 H 2.631682 3.929752 3.455133 7.854410 4.314499 46 H 2.745162 4.782462 4.140528 8.473126 5.014436 47 H 2.699104 4.526541 4.395808 9.382148 5.560849 48 H 3.427872 5.713637 5.374994 10.150558 6.475071 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782773 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015552 9.053925 8.999726 7.885261 6.674646 27 C 8.706738 9.619108 9.369610 8.139335 7.047029 28 C 10.083723 11.000595 10.733168 9.484551 8.413122 29 C 10.820422 11.834050 11.694414 10.505357 9.356632 30 C 10.279597 11.387081 11.407793 10.316708 9.085848 31 C 8.923598 10.050467 10.126591 9.085143 7.826145 32 H 8.965300 9.528981 9.243473 8.345625 7.704831 33 H 8.978237 10.028591 10.214849 9.380546 8.252786 34 H 5.149404 6.027762 5.844304 4.703582 3.518140 35 H 6.802448 8.064189 8.377854 7.511515 6.139681 36 H 2.909872 4.235159 5.267305 5.289003 4.294261 37 H 1.080596 2.125994 3.378671 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399719 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136478 1.079651 41 H 8.286558 9.087264 8.705628 7.418933 6.424054 42 H 11.894985 12.899954 12.734555 11.526089 10.397075 43 H 10.990432 12.148130 12.253614 11.212493 9.951797 44 H 6.707909 7.877682 8.206729 7.445669 6.197834 45 H 5.310341 6.355910 6.568170 5.796812 4.631033 46 H 6.362803 7.338514 7.212634 6.061679 4.841974 47 H 6.749262 7.894682 8.044674 7.084999 5.784426 48 H 7.780735 8.868353 8.852755 7.736707 6.467164 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390003 2.373276 2.711019 2.385951 1.380404 32 H 5.139033 5.138070 5.713498 6.260378 6.255917 33 H 3.393444 4.306831 4.736413 4.447862 3.557554 34 H 3.181755 3.591552 4.973208 5.854978 5.614919 35 H 2.709641 3.938198 4.876653 4.949765 4.038842 36 H 7.234992 8.256650 9.528895 9.938483 9.113446 37 H 8.326182 9.154256 10.513606 11.135683 10.472655 38 H 10.034521 10.646533 12.028927 12.830318 12.335209 39 H 8.101324 8.173143 9.470050 10.584999 10.536394 40 H 5.845893 6.097992 7.446195 8.444986 8.270414 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140641 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898799 4.197547 5.176109 5.236884 4.263343 45 H 3.443766 4.433338 5.668863 6.124764 5.451778 46 H 3.360050 3.611782 4.716680 5.485291 5.324366 47 H 3.995973 4.611115 5.522661 5.913017 5.448153 48 H 2.664149 3.038906 3.795326 4.214938 3.949909 31 32 33 34 35 31 C 0.000000 32 H 5.718160 0.000000 33 H 2.931710 4.152732 0.000000 34 H 4.416221 5.387805 5.245913 0.000000 35 H 2.804193 7.004723 4.399326 3.488919 0.000000 36 H 7.763590 9.348398 8.016935 5.250809 5.199753 37 H 9.098573 9.413976 9.050735 5.696921 6.828774 38 H 10.984049 10.350184 10.832945 7.057751 8.936614 39 H 9.377579 8.350059 9.753067 4.964118 8.038103 40 H 7.067467 7.169781 7.724882 2.691345 5.585032 41 H 3.358316 5.064832 5.006072 3.154309 4.414028 42 H 3.376734 6.944021 5.221624 6.904316 5.947109 43 H 2.129375 6.934680 3.784779 6.532455 4.530394 44 H 2.971874 5.153341 2.541460 3.533681 2.451238 45 H 4.131010 4.682109 3.705329 2.395318 3.255531 46 H 4.353278 7.438473 6.391716 2.553092 3.054028 47 H 4.500957 8.579770 6.691604 3.837536 2.508616 48 H 3.199585 7.595495 5.774706 3.652745 2.478193 36 37 38 39 40 36 H 0.000000 37 H 2.263709 0.000000 38 H 4.686252 2.449371 0.000000 39 H 6.303970 4.943486 4.291451 0.000000 40 H 4.768676 4.285771 4.942301 2.466038 0.000000 41 H 8.176004 8.844858 10.138387 7.348765 5.423025 42 H 10.993686 12.213690 13.900995 11.567021 9.466506 43 H 9.610208 11.098920 13.062576 11.485936 9.182610 44 H 5.522581 6.719293 8.685076 7.983333 5.777398 45 H 4.826388 5.502855 7.206450 6.318692 4.272454 46 H 5.800081 6.802259 8.358600 6.287237 3.970709 47 H 5.429715 6.936739 8.818393 7.499573 5.132874 48 H 6.718226 8.072458 9.857064 7.990476 5.625055 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517424 0.000000 44 H 4.657503 6.246350 4.715467 0.000000 45 H 4.478289 7.181648 6.118512 1.767102 0.000000 46 H 3.371598 6.436963 6.187943 4.651610 4.331812 47 H 4.720296 6.816465 6.074751 4.766778 4.906348 48 H 3.315854 5.104039 4.705324 4.427658 4.776916 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389124 0.0704130 0.0657429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6406526455 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6008008012 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3156. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 2958 2931. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1665. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 1363 31. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000096 0.000005622 0.000002226 2 9 0.000002909 0.000004201 0.000002019 3 9 -0.000002737 -0.000002395 -0.000001224 4 8 -0.000000979 -0.000001343 -0.000000771 5 7 0.000004623 -0.000001451 0.000000363 6 7 0.000004344 -0.000003655 -0.000001139 7 7 0.000007739 -0.000002998 -0.000000243 8 7 -0.000001409 0.000001255 0.000000204 9 7 -0.000003609 -0.000007419 -0.000003305 10 6 0.000006170 -0.000004439 -0.000001018 11 6 0.000006448 -0.000001189 0.000000432 12 6 0.000003223 0.000000776 0.000000637 13 6 0.000000096 0.000000676 0.000000368 14 6 -0.000001117 0.000003194 0.000001014 15 6 -0.000004027 0.000003361 0.000000768 16 6 -0.000000810 0.000003209 0.000001159 17 6 -0.000000367 0.000003997 0.000001493 18 6 -0.000001084 0.000001777 0.000000518 19 6 -0.000003233 -0.000005879 -0.000002649 20 6 -0.000001580 -0.000000296 -0.000000303 21 6 -0.000000917 -0.000000035 -0.000000098 22 6 -0.000001412 -0.000001918 -0.000000853 23 6 -0.000002590 -0.000004009 -0.000001865 24 6 -0.000003361 -0.000004199 -0.000001990 25 6 -0.000002964 -0.000002301 -0.000001302 26 6 0.000000135 0.000000831 0.000000413 27 6 -0.000001270 -0.000000844 -0.000000479 28 6 -0.000001272 -0.000000726 -0.000000517 29 6 -0.000000081 0.000001014 0.000000424 30 6 0.000001345 0.000002749 0.000001233 31 6 0.000001395 0.000002687 0.000001210 32 1 0.000006512 -0.000006683 -0.000001767 33 1 0.000006731 0.000000953 0.000001141 34 1 -0.000001329 -0.000001223 -0.000000545 35 1 -0.000000095 0.000004748 0.000001794 36 1 0.000000105 0.000004824 0.000001831 37 1 0.000000158 0.000001501 0.000000599 38 1 -0.000000800 -0.000001726 -0.000000760 39 1 -0.000004421 -0.000005796 -0.000002777 40 1 -0.000003496 -0.000002487 -0.000001408 41 1 -0.000002256 -0.000002281 -0.000001133 42 1 -0.000000170 0.000001064 0.000000380 43 1 0.000002437 0.000004138 0.000001895 44 1 0.000004048 0.000002366 0.000001397 45 1 0.000003068 0.000000058 0.000000408 46 1 -0.000005002 0.000001757 0.000000066 47 1 -0.000004971 0.000005025 0.000001328 48 1 -0.000004223 0.000003509 0.000000828 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007739 RMS 0.000002782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000291 RMS 0.000000060 Search for a local minimum. Step number 207 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 207 DE= -2.73D-12 DEPred=-2.16D-11 R= 1.26D-01 Trust test= 1.26D-01 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-6.37193314D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18302833D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004714 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 0.00000 0.00000 0.00000 0.00000 3.27146 R2 3.23498 -0.00000 0.00000 -0.00000 -0.00000 3.23498 R3 2.56207 -0.00000 0.00000 -0.00000 -0.00000 2.56207 R4 2.53989 -0.00000 0.00000 -0.00000 -0.00000 2.53989 R5 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R6 1.83791 0.00000 0.00000 0.00000 0.00000 1.83792 R7 2.54863 -0.00000 0.00000 -0.00000 -0.00000 2.54863 R8 2.53712 0.00000 0.00000 -0.00000 -0.00000 2.53712 R9 2.72579 -0.00000 0.00000 -0.00000 -0.00000 2.72579 R10 2.49241 0.00000 0.00000 0.00000 0.00000 2.49241 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49187 0.00000 0.00000 0.00000 0.00000 2.49187 R13 2.45953 -0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19096 0.00000 0.00000 0.00000 0.00000 2.19096 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05480 -0.00000 0.00000 -0.00000 -0.00000 2.05480 R21 2.94839 -0.00000 0.00000 -0.00000 -0.00000 2.94839 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 -0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05907 -0.00000 0.00000 0.00000 0.00000 2.05907 R26 2.05670 0.00000 0.00000 0.00000 0.00000 2.05670 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58397 0.00000 0.00000 0.00000 0.00000 2.58397 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69667 -0.00000 0.00000 -0.00000 -0.00000 2.69667 R33 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R34 2.64236 -0.00000 0.00000 -0.00000 -0.00000 2.64236 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R38 2.04119 0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64087 0.00000 0.00000 -0.00000 -0.00000 2.64087 R40 2.61221 0.00000 0.00000 0.00000 0.00000 2.61221 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62874 0.00000 0.00000 -0.00000 -0.00000 2.62874 R44 2.62672 -0.00000 0.00000 -0.00000 -0.00000 2.62672 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85433 0.00000 0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 -0.00917 D103 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D104 3.13875 0.00000 0.00000 0.00000 0.00000 3.13876 D105 0.02865 -0.00000 0.00000 -0.00000 -0.00000 0.02865 D106 -3.13394 0.00000 0.00000 0.00000 0.00000 -3.13394 D107 -3.11940 -0.00000 0.00000 -0.00000 -0.00000 -3.11940 D108 0.00120 -0.00000 0.00000 -0.00000 -0.00000 0.00120 D109 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D110 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D111 0.00109 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D112 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D113 -3.13827 -0.00000 0.00000 -0.00000 -0.00000 -3.13827 D114 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D115 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D117 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D118 3.13423 0.00000 0.00000 -0.00000 -0.00000 3.13423 D119 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12265 0.00000 0.00000 0.00000 0.00000 3.12265 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 0.00000 0.00000 0.00000 0.00000 -0.01617 D124 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 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 0.000047 0.000004 NO Predicted change in Energy=-2.746269D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902577 8.103129 6.706888 2 9 0 -1.698131 11.030782 3.033325 3 9 0 2.321036 9.169907 -0.074344 4 8 0 1.177339 8.315335 4.492182 5 7 0 1.079686 11.286609 4.980817 6 7 0 2.365407 11.070294 5.325865 7 7 0 2.158788 13.024903 4.211947 8 7 0 -0.480473 7.326297 6.511773 9 7 0 3.576967 4.014990 12.028682 10 6 0 2.968366 12.140000 4.844471 11 6 0 0.977454 12.448230 4.315447 12 6 0 0.046921 10.313780 5.240814 13 6 0 0.063489 9.133607 4.239442 14 6 0 -1.258096 8.319210 4.395841 15 6 0 -1.262420 7.089527 3.487061 16 6 0 -1.427851 7.895336 5.824284 17 6 0 -2.170525 7.374840 8.072254 18 6 0 -0.877189 7.027849 7.795470 19 6 0 2.820687 4.525154 11.313139 20 6 0 0.069110 6.385340 8.712505 21 6 0 -0.209315 6.270878 10.078623 22 6 0 0.686406 5.659968 10.934115 23 6 0 1.889791 5.153222 10.432604 24 6 0 2.181308 5.264764 9.070417 25 6 0 1.275664 5.875415 8.223231 26 6 0 0.192685 9.629688 2.811837 27 6 0 1.221284 9.171726 1.994932 28 6 0 1.317599 9.628081 0.693553 29 6 0 0.423877 10.533472 0.153339 30 6 0 -0.604501 11.000363 0.960164 31 6 0 -0.698084 10.542392 2.259018 32 1 0 4.029034 12.289362 4.960850 33 1 0 0.037771 12.824086 3.946417 34 1 0 0.992098 7.854241 5.328241 35 1 0 -2.085128 8.975002 4.125272 36 1 0 -2.727364 7.232185 8.981972 37 1 0 -1.127474 6.672771 10.482544 38 1 0 0.464572 5.578152 11.988070 39 1 0 3.110581 4.872147 8.684020 40 1 0 1.494827 5.956547 7.169177 41 1 0 1.937698 8.464916 2.381620 42 1 0 0.534339 10.864933 -0.868190 43 1 0 -1.329097 11.713546 0.596351 44 1 0 -0.907546 10.831509 5.209364 45 1 0 0.199101 9.920988 6.243256 46 1 0 -0.411951 6.452180 3.721624 47 1 0 -2.177911 6.517999 3.627585 48 1 0 -1.197606 7.387356 2.442088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849423 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647113 4.215477 4.784505 0.000000 5 N 5.382590 3.402123 5.619255 3.012768 0.000000 6 N 6.201850 4.665795 5.725006 3.113894 1.348676 7 N 7.487723 4.499054 5.767114 4.818901 2.185701 8 N 2.551103 5.225467 7.390824 2.793794 4.523493 9 N 9.328390 12.568390 13.214906 9.002778 10.430016 10 C 7.364299 5.127067 5.782320 4.237919 2.077012 11 C 6.297105 3.288123 5.641176 4.141499 1.342585 12 C 3.966848 2.903843 5.893297 2.414970 1.442428 13 C 3.993460 2.856098 4.868940 1.405029 2.493534 14 C 2.844634 3.066383 5.789337 2.437343 3.822680 15 C 3.752970 3.991141 5.463766 2.909518 5.033116 16 C 1.731180 4.206367 7.104399 2.955995 4.301152 17 C 1.711879 6.243386 9.474357 4.990956 5.951705 18 C 2.538392 6.274985 8.760766 4.097611 5.467053 19 C 8.171610 11.458544 12.308458 7.974429 9.425850 20 C 3.975452 7.546943 9.488608 4.771182 6.242530 21 C 4.688220 8.631888 10.857706 6.108268 7.266822 22 C 6.059643 9.846529 11.669526 6.985019 8.200946 23 C 6.749052 10.107830 11.256806 6.767213 8.246010 24 C 6.283985 9.205623 9.944663 5.592332 7.362133 25 C 4.971891 7.896606 8.988672 4.459104 6.311313 26 C 5.204080 2.363748 3.615427 2.349601 2.869953 27 C 6.352216 3.613493 2.343365 2.640377 3.661733 28 C 7.503036 4.066538 1.344051 4.021512 4.603038 29 C 7.740857 3.611725 2.347415 4.930861 4.929690 30 C 6.833736 2.344130 3.602713 4.781159 4.368532 31 C 5.531124 1.355791 4.055043 3.669334 3.335044 32 H 8.283744 6.172503 6.164530 4.913727 3.115215 33 H 6.209128 2.657637 5.893457 4.682447 2.125890 34 H 4.138973 4.753355 5.717078 0.972583 3.451018 35 H 2.844842 2.359734 6.090077 3.348652 4.011425 36 H 2.442386 7.132676 10.547889 6.047986 6.851367 37 H 4.410498 8.649206 11.383136 6.625301 7.511860 38 H 6.753079 10.704948 12.721988 8.011775 9.059052 39 H 7.106783 9.642761 9.787904 5.758861 7.680076 40 H 4.915148 7.283413 7.967239 3.582036 5.776748 41 H 6.501315 4.497515 2.583741 2.248331 3.931153 42 H 8.764802 4.498138 2.587584 5.970552 5.889491 43 H 7.269773 2.557575 4.499266 5.745220 5.020762 44 H 3.696861 2.323764 6.411102 3.345479 2.051449 45 H 3.624909 3.890345 6.706623 2.569306 2.057693 46 H 4.223819 4.805373 5.409679 2.567283 5.213660 47 H 3.538345 4.576958 6.401360 3.903286 5.931511 48 H 4.648416 3.724867 4.678756 3.271756 5.180287 6 7 8 9 10 6 N 0.000000 7 N 2.259204 0.000000 8 N 4.850043 6.687975 0.000000 9 N 9.806780 12.012123 7.606829 0.000000 10 C 1.318929 1.355934 6.151921 10.862737 0.000000 11 C 2.201379 1.318640 5.760521 11.720537 2.082931 12 C 2.440272 3.587302 3.289154 9.910153 3.467998 13 C 3.198421 4.419640 2.953938 9.960774 4.224071 14 C 4.643617 5.818287 2.463279 10.008216 5.715129 15 C 5.691118 6.889035 3.133110 10.287454 6.726767 16 C 4.971678 6.463441 1.301527 8.865655 6.189017 17 C 6.463258 8.097415 2.300812 7.744390 7.715798 18 C 5.740621 7.617312 1.376348 6.843750 7.044912 19 C 8.882206 11.095530 6.465073 1.159408 9.992565 20 C 6.220216 8.288882 2.455740 5.377792 7.515549 21 C 7.228574 9.254331 3.729592 4.819511 8.481780 22 C 7.971394 10.079570 4.867789 3.501338 9.180519 23 C 7.830500 10.036548 5.070831 2.586425 9.011416 24 C 6.910842 9.155599 4.228670 3.501589 8.108450 25 C 6.047233 8.245331 2.849239 4.820646 7.316166 26 C 3.621657 4.165735 4.410020 11.310545 4.258835 27 C 4.001087 4.543242 5.167537 11.524639 4.470215 28 C 4.963487 4.962368 6.510219 12.848995 5.124929 29 C 5.550923 5.068475 7.178684 13.908858 5.573336 30 C 5.280586 4.723200 6.658416 13.740167 5.399258 31 C 4.366831 4.258933 5.336342 12.503174 4.762329 32 H 2.094521 2.144691 6.882807 10.891457 1.077437 33 H 3.224369 2.146985 6.088950 12.467922 3.140519 34 H 3.496996 5.416920 1.961616 8.143543 4.744197 35 H 5.063490 5.866859 3.314896 10.914437 6.006019 36 H 7.350817 8.954507 3.340548 7.705671 8.581778 37 H 7.624287 9.511544 4.075872 5.620152 8.857447 38 H 8.840914 10.899199 5.825714 3.483120 10.017876 39 H 7.088689 9.347341 4.861808 3.484106 8.220952 40 H 5.505099 7.690755 2.492028 5.632028 6.768358 41 H 3.954682 4.918583 4.919570 10.749644 4.542484 42 H 6.462299 5.754311 8.247160 14.916722 6.339147 43 H 6.035846 5.192064 7.413523 14.629948 6.057770 44 H 3.283719 3.899772 3.763665 10.633855 4.107066 45 H 2.618280 4.195340 2.695616 8.930954 3.814374 46 H 5.622657 7.074588 2.924672 9.531976 6.711082 47 H 6.652013 7.841443 3.442845 10.486282 7.718282 48 H 5.880073 6.795565 4.132837 11.228186 6.761242 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439162 1.547847 0.000000 14 C 4.696058 2.528905 1.560221 0.000000 15 C 5.866767 3.896900 2.549975 1.529058 0.000000 16 C 5.365718 2.892103 2.503824 1.499645 2.477762 17 C 7.054266 4.644511 4.772267 3.903892 4.682953 18 C 6.703044 4.263518 4.238446 3.656525 4.326036 19 C 10.730347 8.836012 8.881282 8.881461 9.192131 20 C 7.544391 5.242687 5.249885 4.912730 5.438208 21 C 8.531254 6.309921 6.508892 6.131037 6.725169 22 C 9.485356 7.381096 7.567882 7.321317 7.829442 23 C 9.563949 7.548656 7.585124 7.508341 7.869325 24 C 8.698344 6.686855 6.541515 6.558262 6.809029 25 C 7.652556 5.486684 5.287320 5.200095 5.508833 26 C 3.289511 2.527678 1.516853 2.516185 3.004276 27 C 4.022403 3.635817 2.525820 3.555063 3.568023 28 C 4.602940 4.770995 3.793498 4.696199 4.572137 29 C 4.614746 5.106150 4.334252 5.072555 5.081148 30 C 3.982062 4.384029 3.832056 4.406773 4.702415 31 C 3.266274 3.081948 2.546910 3.134033 3.707943 32 H 3.123128 4.454047 5.119059 6.635894 7.563717 33 H 1.077244 2.824391 3.702183 4.709051 5.898022 34 H 4.704328 2.636349 1.919525 2.479705 3.009581 35 H 4.634532 2.753615 2.157486 1.089612 2.153875 36 H 7.918918 5.584724 5.822015 4.936899 5.688625 37 H 8.707453 6.489366 6.815455 6.306804 7.009185 38 H 10.311652 8.253851 8.534832 8.253661 8.805333 39 H 9.001761 7.131133 6.870159 7.025387 7.144809 40 H 7.110092 4.980010 4.552558 4.566416 4.737513 41 H 4.530844 3.894654 2.722372 3.780400 3.654375 42 H 5.438131 6.153152 5.413603 6.115845 6.037404 43 H 4.437523 5.042202 4.676269 5.095359 5.453641 44 H 2.639337 1.086296 2.183238 2.663898 4.134572 45 H 3.272497 1.087351 2.157227 2.846411 4.213053 46 H 6.183501 4.174980 2.772044 2.157853 1.088361 47 H 6.752564 4.686186 3.498521 2.163478 1.088354 48 H 5.818316 4.236233 2.805393 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715940 6.598200 5.684344 0.000000 20 C 3.586474 2.530810 1.466033 4.218384 0.000000 21 C 4.714138 3.015061 2.496367 3.708435 1.398893 22 C 5.964673 4.392389 3.763910 2.446757 2.417182 23 C 6.305755 5.195479 4.257333 1.427017 2.791368 24 C 5.521170 4.938340 3.753447 2.446555 2.417679 25 C 4.140534 3.761288 2.479085 3.709155 1.398279 26 C 3.835225 6.192018 5.722831 10.258401 6.734905 27 C 4.828149 7.187977 6.530393 10.534596 7.363235 28 C 6.071598 8.466955 7.874993 11.877489 8.739432 29 C 6.522904 8.911627 8.507898 12.899059 9.517992 30 C 5.829130 8.135027 7.910539 12.682442 9.047152 31 C 4.500065 6.781975 6.560212 11.426549 7.714736 32 H 7.059077 8.501053 7.732374 10.104188 8.038245 33 H 5.474213 7.182853 7.017743 11.440519 8.010869 34 H 2.470607 4.214453 3.203806 7.088410 3.803001 35 H 2.117625 4.259869 4.326763 9.774130 5.691204 36 H 3.478433 1.076107 2.207416 6.598729 2.934285 37 H 4.825378 2.718520 2.721964 4.570572 2.155799 38 H 6.851486 5.050290 4.634635 2.667511 3.396655 39 H 6.157526 5.876037 4.619403 2.667716 3.397221 40 H 3.756286 4.032606 2.677012 4.580307 2.144386 41 H 4.848018 7.102752 6.268854 9.801706 6.920720 42 H 7.580100 9.971388 9.579908 13.921386 10.586449 43 H 6.474547 8.684555 8.601586 13.555192 9.809011 44 H 3.044660 4.662597 4.599640 9.535508 5.744064 45 H 2.631686 3.929788 3.455144 7.854391 4.314498 46 H 2.745165 4.782454 4.140539 8.473162 5.014457 47 H 2.699099 4.526513 4.395804 9.382172 5.560855 48 H 3.427872 5.713624 5.374998 10.150587 6.475085 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421629 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015571 9.053940 8.999723 7.885240 6.674623 27 C 8.706756 9.619123 9.369610 8.139317 7.047009 28 C 10.083740 11.000611 10.733168 9.484534 8.413104 29 C 10.820439 11.834065 11.694413 10.505338 9.356612 30 C 10.279615 11.387096 11.407790 10.316687 9.085827 31 C 8.923618 10.050482 10.126587 9.085120 7.826122 32 H 8.965342 9.529004 9.243427 8.345514 7.704732 33 H 8.978281 10.028621 10.214830 9.380483 8.252729 34 H 5.149423 6.027778 5.844303 4.703561 3.518114 35 H 6.802452 8.064192 8.377854 7.511511 6.139677 36 H 2.909867 4.235157 5.267309 5.289010 4.294269 37 H 1.080595 2.125993 3.378670 3.863240 3.393426 38 H 2.140088 1.080150 2.152042 3.399719 3.862673 39 H 3.863039 3.400031 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286575 9.087279 8.705629 7.418917 6.424035 42 H 11.895003 12.899969 12.734553 11.526071 10.397057 43 H 10.990451 12.148144 12.253610 11.212471 9.951776 44 H 6.707948 7.877708 8.206721 7.445629 6.197795 45 H 5.310381 6.355936 6.568156 5.796758 4.630977 46 H 6.362811 7.338529 7.212667 6.061727 4.842021 47 H 6.749247 7.894676 8.044695 7.085041 5.784467 48 H 7.780739 8.868364 8.852780 7.736743 6.467197 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425216 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390002 2.373276 2.711019 2.385951 1.380404 32 H 5.139036 5.138072 5.713503 6.260388 6.255929 33 H 3.393442 4.306824 4.736405 4.447857 3.557553 34 H 3.181755 3.591552 4.973208 5.854978 5.614918 35 H 2.709641 3.938199 4.876654 4.949766 4.038842 36 H 7.235003 8.256656 9.528900 9.938490 9.113458 37 H 8.326219 9.154288 10.513638 11.135716 10.472691 38 H 10.034546 10.646557 12.028952 12.830343 12.335233 39 H 8.101287 8.173110 9.470019 10.584966 10.536357 40 H 5.845849 6.097951 7.446158 8.444949 8.270375 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898795 4.197543 5.176105 5.236879 4.263337 45 H 3.443767 4.433340 5.668865 6.124765 5.451778 46 H 3.360038 3.611766 4.716662 5.485272 5.324350 47 H 3.995970 4.611111 5.522657 5.913012 5.448150 48 H 2.664146 3.038906 3.795323 4.214929 3.949898 31 32 33 34 35 31 C 0.000000 32 H 5.718168 0.000000 33 H 2.931711 4.152732 0.000000 34 H 4.416220 5.387788 5.245907 0.000000 35 H 2.804194 7.004723 4.399334 3.488920 0.000000 36 H 7.763605 9.348443 8.016991 5.250819 5.199752 37 H 9.098611 9.414073 9.050824 5.696954 6.828783 38 H 10.984074 10.350244 10.833000 7.057774 8.936619 39 H 9.377540 8.349888 9.752967 4.964082 8.038097 40 H 7.067425 7.169620 7.724784 2.691286 5.585025 41 H 3.358316 5.064829 5.006064 3.154309 4.414028 42 H 3.376734 6.944033 5.221619 6.904316 5.947109 43 H 2.129375 6.934694 3.784781 6.532454 4.530395 44 H 2.971869 5.153341 2.541461 3.533681 2.451239 45 H 4.131009 4.682110 3.705330 2.395316 3.255525 46 H 4.353265 7.438462 6.391711 2.553105 3.054028 47 H 4.500955 8.579766 6.691609 3.837542 2.508618 48 H 3.199576 7.595497 5.774703 3.652760 2.478189 36 37 38 39 40 36 H 0.000000 37 H 2.263693 0.000000 38 H 4.686246 2.449369 0.000000 39 H 6.303979 4.943485 4.291451 0.000000 40 H 4.768687 4.285772 4.942300 2.466036 0.000000 41 H 8.176007 8.844888 10.138411 7.348734 5.422984 42 H 10.993692 12.213722 13.901019 11.566989 9.466470 43 H 9.610222 11.098957 13.062601 11.485898 9.182571 44 H 5.522630 6.719367 8.685120 7.983268 5.777328 45 H 4.826430 5.502933 7.206496 6.318611 4.272356 46 H 5.800069 6.802255 8.358608 6.287297 3.970777 47 H 5.429680 6.936702 8.818375 7.499634 5.132943 48 H 6.718208 8.072451 9.857069 7.990523 5.625102 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657501 6.246344 4.715462 0.000000 45 H 4.478292 7.181649 6.118511 1.767101 0.000000 46 H 3.371583 6.436944 6.187928 4.651613 4.331817 47 H 4.720292 6.816460 6.074748 4.766783 4.906348 48 H 3.315859 5.104030 4.705311 4.427656 4.776918 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389118 0.0704133 0.0657428 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6403673129 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6005154779 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= -0.000012 -0.000017 0.000021 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1665. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1363 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1665. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3531 1025. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000121 0.000005686 0.000002149 2 9 0.000002855 0.000004357 0.000001977 3 9 -0.000002701 -0.000002388 -0.000001291 4 8 -0.000001163 -0.000001305 -0.000000491 5 7 0.000004853 -0.000001044 -0.000000200 6 7 0.000004825 -0.000003732 -0.000000512 7 7 0.000006953 -0.000003123 -0.000000265 8 7 -0.000001495 0.000001263 0.000000410 9 7 -0.000003652 -0.000007437 -0.000003302 10 6 0.000006222 -0.000004981 -0.000001113 11 6 0.000006318 -0.000000621 0.000000413 12 6 0.000003023 0.000000351 0.000000575 13 6 0.000000441 0.000000883 0.000000286 14 6 -0.000001136 0.000003119 0.000001155 15 6 -0.000004016 0.000003385 0.000000842 16 6 -0.000000992 0.000003076 0.000001047 17 6 -0.000000151 0.000004014 0.000001516 18 6 -0.000001114 0.000001600 0.000000514 19 6 -0.000003184 -0.000005867 -0.000002683 20 6 -0.000001672 -0.000000192 -0.000000289 21 6 -0.000000822 -0.000000060 -0.000000142 22 6 -0.000001347 -0.000001845 -0.000000948 23 6 -0.000002753 -0.000003938 -0.000001846 24 6 -0.000003504 -0.000004202 -0.000002077 25 6 -0.000002825 -0.000002409 -0.000001220 26 6 0.000000189 0.000000890 0.000000278 27 6 -0.000001237 -0.000000843 -0.000000483 28 6 -0.000001415 -0.000000723 -0.000000363 29 6 -0.000000037 0.000001057 0.000000355 30 6 0.000001392 0.000002723 0.000001208 31 6 0.000001492 0.000002543 0.000001152 32 1 0.000006596 -0.000006634 -0.000001741 33 1 0.000006907 0.000000811 0.000001224 34 1 -0.000001311 -0.000001121 -0.000000693 35 1 -0.000000135 0.000004723 0.000001826 36 1 0.000000132 0.000004810 0.000001911 37 1 0.000000139 0.000001598 0.000000628 38 1 -0.000000790 -0.000001696 -0.000000756 39 1 -0.000004421 -0.000005837 -0.000002791 40 1 -0.000003506 -0.000002540 -0.000001388 41 1 -0.000002306 -0.000002201 -0.000001157 42 1 -0.000000175 0.000001061 0.000000398 43 1 0.000002394 0.000004158 0.000001893 44 1 0.000004061 0.000002297 0.000001397 45 1 0.000003165 0.000000087 0.000000414 46 1 -0.000005048 0.000001766 0.000000052 47 1 -0.000004967 0.000005013 0.000001309 48 1 -0.000004200 0.000003469 0.000000820 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007437 RMS 0.000002783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000329 RMS 0.000000068 Search for a local minimum. Step number 208 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 208 DE= 1.05D-11 DEPred=-2.75D-11 R=-3.81D-01 Trust test=-3.81D-01 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-7.94229613D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18302823D-03 Quartic linear search produced a step of -0.61834. Iteration 1 RMS(Cart)= 0.00002967 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 -0.00000 -0.00000 -0.00000 -0.00000 3.27146 R2 3.23498 0.00000 0.00000 -0.00000 0.00000 3.23498 R3 2.56207 0.00000 0.00000 -0.00000 0.00000 2.56207 R4 2.53989 0.00000 0.00000 0.00000 0.00000 2.53989 R5 2.65512 -0.00000 -0.00000 0.00000 -0.00000 2.65512 R6 1.83792 -0.00000 -0.00000 0.00000 -0.00000 1.83791 R7 2.54863 0.00000 0.00000 -0.00000 0.00000 2.54863 R8 2.53712 -0.00000 0.00000 0.00000 0.00000 2.53712 R9 2.72579 0.00000 0.00000 -0.00000 0.00000 2.72579 R10 2.49241 -0.00000 -0.00000 0.00000 -0.00000 2.49241 R11 2.56234 0.00000 0.00000 -0.00000 0.00000 2.56234 R12 2.49187 -0.00000 -0.00000 0.00000 -0.00000 2.49187 R13 2.45953 0.00000 0.00000 -0.00000 0.00000 2.45953 R14 2.60092 -0.00000 -0.00000 0.00000 -0.00000 2.60092 R15 2.19096 -0.00000 -0.00000 -0.00000 -0.00000 2.19096 R16 2.03606 0.00000 0.00000 -0.00000 0.00000 2.03606 R17 2.03570 -0.00000 -0.00000 0.00000 -0.00000 2.03570 R18 2.92501 -0.00000 -0.00000 0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05480 0.00000 0.00000 0.00000 0.00000 2.05480 R21 2.94839 0.00000 0.00000 -0.00000 0.00000 2.94839 R22 2.86644 0.00000 0.00000 -0.00000 0.00000 2.86644 R23 2.88950 0.00000 -0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 0.00000 -0.00000 -0.00000 -0.00000 2.83392 R25 2.05907 0.00000 -0.00000 0.00000 -0.00000 2.05907 R26 2.05670 -0.00000 -0.00000 0.00000 -0.00000 2.05670 R27 2.05669 -0.00000 -0.00000 0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58397 -0.00000 -0.00000 0.00000 -0.00000 2.58397 R30 2.03355 0.00000 0.00000 -0.00000 0.00000 2.03355 R31 2.77040 -0.00000 -0.00000 0.00000 -0.00000 2.77040 R32 2.69667 -0.00000 0.00000 -0.00000 0.00000 2.69667 R33 2.64352 -0.00000 -0.00000 0.00000 -0.00000 2.64352 R34 2.64236 0.00000 0.00000 0.00000 0.00000 2.64236 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 -0.00000 0.00000 2.04203 R37 2.64321 -0.00000 -0.00000 0.00000 -0.00000 2.64321 R38 2.04119 -0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64087 -0.00000 0.00000 -0.00000 0.00000 2.64087 R40 2.61221 -0.00000 -0.00000 0.00000 -0.00000 2.61221 R41 2.04143 0.00000 0.00000 -0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62874 -0.00000 0.00000 0.00000 0.00000 2.62874 R44 2.62672 0.00000 0.00000 -0.00000 0.00000 2.62672 R45 2.61242 -0.00000 -0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 -0.00000 0.00000 -0.00000 2.03736 R47 2.61186 -0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 -0.00000 -0.00000 0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 -0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 -0.00000 0.00000 2.60859 R51 2.04058 0.00000 0.00000 -0.00000 0.00000 2.04058 A1 1.56208 -0.00000 0.00000 -0.00000 0.00000 1.56208 A2 1.85433 -0.00000 0.00000 0.00000 0.00000 1.85433 A3 1.91575 0.00000 0.00000 -0.00000 0.00000 1.91575 A4 2.12737 0.00000 -0.00000 -0.00000 -0.00000 2.12737 A5 2.23743 -0.00000 -0.00000 0.00000 -0.00000 2.23743 A6 1.78478 -0.00000 -0.00000 0.00000 -0.00000 1.78478 A7 1.78531 0.00000 0.00000 -0.00000 0.00000 1.78531 A8 1.95806 0.00000 -0.00000 -0.00000 -0.00000 1.95806 A9 2.01154 0.00000 0.00000 -0.00000 0.00000 2.01154 A10 2.12122 -0.00000 0.00000 0.00000 0.00000 2.12122 A11 2.15040 -0.00000 -0.00000 0.00000 -0.00000 2.15040 A12 1.92736 -0.00000 -0.00000 0.00000 -0.00000 1.92736 A13 2.13894 0.00000 -0.00000 -0.00000 -0.00000 2.13894 A14 2.21680 0.00000 0.00000 -0.00000 0.00000 2.21680 A15 1.97138 0.00000 0.00000 -0.00000 0.00000 1.97138 A16 1.87805 -0.00000 0.00000 0.00000 0.00000 1.87805 A17 1.88557 -0.00000 -0.00000 -0.00000 -0.00000 1.88557 A18 1.93271 -0.00000 -0.00000 0.00000 -0.00000 1.93271 A19 1.89600 -0.00000 -0.00000 -0.00000 -0.00000 1.89600 A20 1.89845 0.00000 0.00000 0.00000 0.00000 1.89846 A21 1.91363 0.00000 -0.00000 -0.00000 -0.00000 1.91363 A22 1.92781 0.00000 -0.00000 -0.00000 -0.00000 1.92781 A23 1.86737 -0.00000 0.00000 -0.00000 0.00000 1.86737 A24 1.90082 -0.00000 -0.00000 0.00000 -0.00000 1.90082 A25 1.93953 0.00000 0.00000 0.00000 0.00000 1.93953 A26 1.91474 0.00000 0.00000 -0.00000 0.00000 1.91474 A27 1.94185 0.00000 0.00000 -0.00000 -0.00000 1.94185 A28 1.91655 -0.00000 -0.00000 -0.00000 -0.00000 1.91654 A29 1.87956 -0.00000 -0.00000 0.00000 0.00000 1.87956 A30 1.91611 0.00000 0.00000 -0.00000 0.00000 1.91611 A31 1.91165 0.00000 0.00000 0.00000 0.00000 1.91165 A32 1.89729 -0.00000 0.00000 0.00000 0.00000 1.89729 A33 1.91840 0.00000 0.00000 0.00000 0.00000 1.91840 A34 1.92619 0.00000 -0.00000 -0.00000 -0.00000 1.92619 A35 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A36 1.89860 -0.00000 -0.00000 -0.00000 -0.00000 1.89860 A37 1.89715 -0.00000 -0.00000 -0.00000 -0.00000 1.89715 A38 1.89412 -0.00000 0.00000 0.00000 0.00000 1.89412 A39 1.98586 -0.00000 0.00000 0.00000 0.00000 1.98586 A40 2.15091 -0.00000 0.00000 0.00000 0.00000 2.15092 A41 2.14637 0.00000 -0.00000 -0.00000 -0.00000 2.14637 A42 1.92942 0.00000 -0.00000 0.00000 -0.00000 1.92942 A43 2.10526 0.00000 0.00000 -0.00000 0.00000 2.10526 A44 2.24839 -0.00000 -0.00000 0.00000 -0.00000 2.24838 A45 1.98930 0.00000 0.00000 -0.00000 0.00000 1.98930 A46 2.08563 0.00000 -0.00000 -0.00000 -0.00000 2.08563 A47 2.20822 -0.00000 -0.00000 0.00000 -0.00000 2.20822 A48 2.11560 -0.00000 -0.00000 0.00000 -0.00000 2.11560 A49 2.09200 0.00000 -0.00000 -0.00000 -0.00000 2.09200 A50 2.07558 0.00000 0.00000 -0.00000 0.00000 2.07558 A51 2.10834 -0.00000 -0.00000 -0.00000 -0.00000 2.10834 A52 2.09869 -0.00000 -0.00000 0.00000 -0.00000 2.09869 A53 2.07607 0.00000 0.00000 -0.00000 0.00000 2.07607 A54 2.08995 -0.00000 -0.00000 0.00000 -0.00000 2.08995 A55 2.09985 -0.00000 0.00000 -0.00000 0.00000 2.09985 A56 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A57 2.09376 -0.00000 -0.00000 0.00000 -0.00000 2.09376 A58 2.09498 -0.00000 -0.00000 0.00000 -0.00000 2.09498 A59 2.09444 0.00000 0.00000 -0.00000 0.00000 2.09444 A60 2.08976 -0.00000 -0.00000 0.00000 -0.00000 2.08976 A61 2.09333 0.00000 -0.00000 0.00000 -0.00000 2.09333 A62 2.10009 0.00000 0.00000 -0.00000 0.00000 2.10009 A63 2.10828 -0.00000 -0.00000 0.00000 -0.00000 2.10828 A64 2.08217 0.00000 -0.00000 -0.00000 -0.00000 2.08217 A65 2.09272 0.00000 0.00000 0.00000 0.00000 2.09272 A66 2.10367 -0.00000 0.00000 0.00000 0.00000 2.10367 A67 2.13468 0.00000 0.00000 -0.00000 0.00000 2.13468 A68 2.04482 -0.00000 -0.00000 0.00000 -0.00000 2.04482 A69 2.08939 0.00000 -0.00000 -0.00000 -0.00000 2.08939 A70 2.09042 -0.00000 -0.00000 0.00000 -0.00000 2.09042 A71 2.10338 -0.00000 0.00000 0.00000 0.00000 2.10338 A72 2.06839 0.00000 0.00000 -0.00000 0.00000 2.06839 A73 2.07459 -0.00000 -0.00000 0.00000 -0.00000 2.07459 A74 2.14020 0.00000 0.00000 0.00000 0.00000 2.14020 A75 2.06263 -0.00000 -0.00000 0.00000 -0.00000 2.06263 A76 2.09992 0.00000 0.00000 -0.00000 0.00000 2.09992 A77 2.12063 0.00000 0.00000 -0.00000 0.00000 2.12063 A78 2.07782 0.00000 0.00000 0.00000 0.00000 2.07782 A79 2.12174 0.00000 0.00000 -0.00000 0.00000 2.12174 A80 2.08362 -0.00000 -0.00000 -0.00000 -0.00000 2.08362 A81 2.07383 0.00000 0.00000 -0.00000 0.00000 2.07383 A82 2.05767 -0.00000 -0.00000 0.00000 -0.00000 2.05767 A83 2.15150 0.00000 0.00000 -0.00000 0.00000 2.15150 A84 3.14146 -0.00000 -0.00000 0.00000 -0.00000 3.14146 A85 3.14147 0.00000 0.00000 -0.00000 0.00000 3.14147 D1 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D2 3.13291 0.00000 0.00001 -0.00000 0.00001 3.13292 D3 0.00533 -0.00000 -0.00000 0.00000 -0.00000 0.00533 D4 -3.12095 -0.00000 0.00000 0.00000 0.00000 -3.12095 D5 1.24344 -0.00000 0.00000 0.00000 0.00001 1.24345 D6 -0.85140 0.00000 0.00001 0.00000 0.00001 -0.85139 D7 -2.93464 -0.00000 0.00001 0.00000 0.00001 -2.93463 D8 0.00645 -0.00000 -0.00000 0.00000 -0.00000 0.00645 D9 3.07608 -0.00000 -0.00000 -0.00000 -0.00000 3.07608 D10 -0.00818 0.00000 0.00000 -0.00000 0.00000 -0.00818 D11 -3.13728 0.00000 0.00000 -0.00000 0.00000 -3.13728 D12 -3.07202 0.00000 -0.00000 0.00000 -0.00000 -3.07202 D13 0.08207 -0.00000 -0.00000 0.00000 -0.00000 0.08207 D14 -1.34770 -0.00000 -0.00000 -0.00000 -0.00000 -1.34770 D15 2.79690 -0.00000 -0.00000 -0.00000 -0.00000 2.79690 D16 0.74991 -0.00000 -0.00000 -0.00000 -0.00000 0.74991 D17 1.70769 0.00000 0.00000 -0.00000 0.00000 1.70769 D18 -0.43090 0.00000 0.00000 -0.00000 0.00000 -0.43090 D19 -2.47789 0.00000 0.00000 -0.00000 0.00000 -2.47789 D20 -0.00287 0.00000 0.00000 -0.00000 0.00000 -0.00287 D21 3.13049 0.00000 0.00000 0.00000 0.00000 3.13049 D22 -0.00180 -0.00000 -0.00000 -0.00000 -0.00000 -0.00180 D23 -3.13501 0.00000 0.00000 -0.00000 0.00000 -3.13501 D24 0.00589 -0.00000 -0.00000 0.00000 -0.00000 0.00589 D25 3.13429 0.00000 0.00000 -0.00000 0.00000 3.13429 D26 -0.00628 -0.00000 0.00000 0.00000 0.00000 -0.00628 D27 -3.13868 -0.00000 -0.00001 0.00000 -0.00001 -3.13869 D28 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3.13376 0.00000 0.00000 -0.00000 0.00000 3.13376 D102 -0.00917 0.00000 0.00000 -0.00000 0.00000 -0.00917 D103 -0.00150 -0.00000 -0.00000 -0.00000 -0.00000 -0.00150 D104 3.13876 -0.00000 -0.00000 0.00000 -0.00000 3.13876 D105 0.02865 0.00000 0.00000 -0.00000 -0.00000 0.02865 D106 -3.13394 -0.00000 -0.00000 0.00000 -0.00000 -3.13394 D107 -3.11940 0.00000 0.00000 -0.00000 0.00000 -3.11940 D108 0.00120 0.00000 0.00000 0.00000 0.00000 0.00120 D109 3.14133 -0.00000 -0.00000 0.00000 0.00000 3.14133 D110 -0.00129 0.00000 0.00000 -0.00000 0.00000 -0.00129 D111 0.00109 0.00000 0.00000 -0.00000 0.00000 0.00109 D112 -3.14153 0.00000 0.00000 -0.00000 0.00000 -3.14153 D113 -3.13827 0.00000 0.00000 -0.00000 -0.00000 -3.13827 D114 -0.00100 0.00000 0.00000 -0.00000 0.00000 -0.00100 D115 0.00435 -0.00000 -0.00000 0.00000 -0.00000 0.00435 D116 -3.14157 -0.00000 -0.00000 0.00000 -0.00000 -3.14157 D117 -0.00453 0.00000 0.00000 -0.00000 0.00000 -0.00453 D118 3.13423 -0.00000 0.00000 0.00000 0.00000 3.13423 D119 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 D120 -0.00298 -0.00000 -0.00000 0.00000 -0.00000 -0.00298 D121 3.12265 -0.00000 -0.00000 0.00000 -0.00000 3.12265 D122 0.00187 -0.00000 -0.00000 0.00000 0.00000 0.00187 D123 -0.01617 -0.00000 -0.00000 0.00000 -0.00000 -0.01617 D124 -3.13695 0.00000 0.00000 -0.00000 -0.00000 -3.13695 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000183 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.673065D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902564 8.103155 6.706894 2 9 0 -1.698136 11.030771 3.033318 3 9 0 2.321052 9.169919 -0.074336 4 8 0 1.177345 8.315342 4.492187 5 7 0 1.079670 11.286618 4.980818 6 7 0 2.365392 11.070314 5.325869 7 7 0 2.158757 13.024922 4.211950 8 7 0 -0.480472 7.326288 6.511769 9 7 0 3.576954 4.014956 12.028672 10 6 0 2.968343 12.140026 4.844475 11 6 0 0.977429 12.448239 4.315448 12 6 0 0.046912 10.313781 5.240814 13 6 0 0.063491 9.133608 4.239442 14 6 0 -1.258090 8.319202 4.395838 15 6 0 -1.262401 7.089517 3.487064 16 6 0 -1.427847 7.895335 5.824283 17 6 0 -2.170513 7.374866 8.072262 18 6 0 -0.877184 7.027855 7.795471 19 6 0 2.820678 4.525127 11.313131 20 6 0 0.069112 6.385339 8.712504 21 6 0 -0.209291 6.270919 10.078630 22 6 0 0.686425 5.660000 10.934120 23 6 0 1.889786 5.153205 10.432599 24 6 0 2.181281 5.264706 9.070403 25 6 0 1.275641 5.875366 8.223220 26 6 0 0.192689 9.629689 2.811838 27 6 0 1.221294 9.171732 1.994936 28 6 0 1.317610 9.628087 0.693557 29 6 0 0.423885 10.533473 0.153340 30 6 0 -0.604499 11.000358 0.960161 31 6 0 -0.698084 10.542387 2.259014 32 1 0 4.029009 12.289397 4.960855 33 1 0 0.037743 12.824086 3.946417 34 1 0 0.992101 7.854243 5.328243 35 1 0 -2.085125 8.974989 4.125263 36 1 0 -2.727348 7.232223 8.981984 37 1 0 -1.127430 6.672852 10.482558 38 1 0 0.464609 5.578217 11.988080 39 1 0 3.110535 4.872050 8.683999 40 1 0 1.494787 5.956467 7.169160 41 1 0 1.937711 8.464927 2.381627 42 1 0 0.534349 10.864934 -0.868190 43 1 0 -1.329098 11.713536 0.596345 44 1 0 -0.907559 10.831502 5.209363 45 1 0 0.199095 9.920990 6.243255 46 1 0 -0.411933 6.452173 3.721638 47 1 0 -2.177892 6.517986 3.627581 48 1 0 -1.197577 7.387341 2.442090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849407 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647107 4.215477 4.784506 0.000000 5 N 5.382561 3.402121 5.619255 3.012770 0.000000 6 N 6.201824 4.665792 5.725005 3.113897 1.348677 7 N 7.487691 4.499048 5.767116 4.818905 2.185701 8 N 2.551103 5.225470 7.390825 2.793796 4.523502 9 N 9.328388 12.568398 13.214905 9.002780 10.430040 10 C 7.364270 5.127062 5.782319 4.237922 2.077012 11 C 6.297072 3.288118 5.641180 4.141502 1.342585 12 C 3.966821 2.903844 5.893297 2.414969 1.442428 13 C 3.993449 2.856098 4.868940 1.405029 2.493534 14 C 2.844635 3.066384 5.789338 2.437343 3.822680 15 C 3.752986 3.991145 5.463770 2.909516 5.033117 16 C 1.731180 4.206365 7.104401 2.955995 4.301149 17 C 1.711879 6.243376 9.474356 4.990950 5.951682 18 C 2.538391 6.274982 8.760765 4.097609 5.467048 19 C 8.171609 11.458551 12.308457 7.974431 9.425871 20 C 3.975452 7.546944 9.488607 4.771180 6.242534 21 C 4.688220 8.631876 10.857696 6.108254 7.266798 22 C 6.059644 9.846522 11.669517 6.985008 8.200931 23 C 6.749051 10.107835 11.256805 6.767213 8.246027 24 C 6.283983 9.205639 9.944671 5.592346 7.362179 25 C 4.971889 7.896622 8.988682 4.459120 6.311357 26 C 5.204072 2.363748 3.615427 2.349602 2.869953 27 C 6.352213 3.613493 2.343365 2.640378 3.661734 28 C 7.503033 4.066538 1.344051 4.021513 4.603037 29 C 7.740852 3.611725 2.347415 4.930862 4.929689 30 C 6.833728 2.344130 3.602713 4.781159 4.368530 31 C 5.531114 1.355791 4.055043 3.669335 3.335042 32 H 8.283718 6.172498 6.164528 4.913731 3.115215 33 H 6.209093 2.657631 5.893462 4.682449 2.125889 34 H 4.138968 4.753356 5.717077 0.972583 3.451024 35 H 2.844842 2.359734 6.090076 3.348653 4.011426 36 H 2.442387 7.132663 10.547888 6.047979 6.851338 37 H 4.410499 8.649182 11.383118 6.625277 7.511808 38 H 6.753080 10.704933 12.721973 8.011758 9.059021 39 H 7.106781 9.642788 9.787920 5.758886 7.680146 40 H 4.915145 7.283441 7.967259 3.582073 5.776822 41 H 6.501314 4.497515 2.583741 2.248332 3.931154 42 H 8.764798 4.498138 2.587584 5.970553 5.889490 43 H 7.269763 2.557575 4.499266 5.745220 5.020760 44 H 3.696826 2.323767 6.411104 3.345478 2.051449 45 H 3.624882 3.890347 6.706621 2.569303 2.057693 46 H 4.223830 4.805379 5.409692 2.567285 5.213663 47 H 3.538372 4.576958 6.401362 3.903287 5.931510 48 H 4.648432 3.724875 4.678754 3.271749 5.180286 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850055 6.687984 0.000000 9 N 9.806810 12.012156 7.606828 0.000000 10 C 1.318929 1.355934 6.151932 10.862773 0.000000 11 C 2.201379 1.318640 5.760528 11.720564 2.082932 12 C 2.440272 3.587302 3.289161 9.910167 3.467998 13 C 3.198422 4.419640 2.953942 9.960778 4.224071 14 C 4.643619 5.818286 2.463277 10.008213 5.715129 15 C 5.691120 6.889036 3.133100 10.287436 6.726768 16 C 4.971677 6.463437 1.301527 8.865653 6.189015 17 C 6.463238 8.097390 2.300812 7.744388 7.715776 18 C 5.740619 7.617307 1.376348 6.843749 7.044909 19 C 8.882233 11.095559 6.465072 1.159408 9.992597 20 C 6.220224 8.288888 2.455740 5.377791 7.515557 21 C 7.228549 9.254304 3.729589 4.819511 8.481754 22 C 7.971380 10.079553 4.867786 3.501338 9.180504 23 C 7.830522 10.036570 5.070829 2.586425 9.011442 24 C 6.910899 9.155656 4.228671 3.501589 8.108512 25 C 6.047288 8.245383 2.849240 4.820646 7.316223 26 C 3.621657 4.165735 4.410022 11.310548 4.258833 27 C 4.001086 4.543243 5.167538 11.524640 4.470215 28 C 4.963485 4.962369 6.510220 12.848996 5.124927 29 C 5.550920 5.068473 7.178686 13.908861 5.573332 30 C 5.280583 4.723195 6.658418 13.740171 5.399253 31 C 4.366828 4.258929 5.336344 12.503179 4.762325 32 H 2.094521 2.144691 6.882819 10.891499 1.077437 33 H 3.224369 2.146985 6.088955 12.467944 3.140519 34 H 3.497005 5.416928 1.961617 8.143545 4.744206 35 H 5.063492 5.866857 3.314897 10.914437 6.006019 36 H 7.350791 8.954475 3.340548 7.705669 8.581748 37 H 7.624232 9.511485 4.075867 5.620152 8.857388 38 H 8.840881 10.899163 5.825711 3.483120 10.017840 39 H 7.088776 9.347428 4.861809 3.484106 8.221048 40 H 5.505189 7.690839 2.492031 5.632028 6.768451 41 H 3.954683 4.918587 4.919572 10.749643 4.542485 42 H 6.462296 5.754309 8.247161 14.916724 6.339142 43 H 6.035842 5.192058 7.413525 14.629954 6.057763 44 H 3.283720 3.899772 3.763667 10.633867 4.107066 45 H 2.618280 4.195339 2.695624 8.930969 3.814373 46 H 5.622662 7.074594 2.924655 9.531949 6.711088 47 H 6.652015 7.841443 3.442838 10.486264 7.718283 48 H 5.880070 6.795565 4.132827 11.228164 6.761239 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439163 1.547847 0.000000 14 C 4.696057 2.528905 1.560222 0.000000 15 C 5.866768 3.896899 2.549975 1.529057 0.000000 16 C 5.365713 2.892098 2.503823 1.499645 2.477762 17 C 7.054240 4.644491 4.772259 3.903892 4.682962 18 C 6.703037 4.263512 4.238444 3.656524 4.326033 19 C 10.730370 8.836024 8.881286 8.881458 9.192113 20 C 7.544395 5.242688 5.249885 4.912728 5.438200 21 C 8.531228 6.309900 6.508880 6.131033 6.725168 22 C 9.485341 7.381083 7.567873 7.321313 7.829437 23 C 9.563966 7.548666 7.585127 7.508338 7.869310 24 C 8.698391 6.686886 6.541530 6.558261 6.809006 25 C 7.652599 5.486716 5.287337 5.200094 5.508811 26 C 3.289512 2.527679 1.516853 2.516186 3.004279 27 C 4.022405 3.635818 2.525820 3.555064 3.568026 28 C 4.602942 4.770995 3.793498 4.696200 4.572142 29 C 4.614747 5.106150 4.334252 5.072556 5.081153 30 C 3.982060 4.384029 3.832056 4.406774 4.702420 31 C 3.266272 3.081949 2.546910 3.134034 3.707947 32 H 3.123128 4.454047 5.119060 6.635895 7.563719 33 H 1.077244 2.824390 3.702183 4.709049 5.898023 34 H 4.704335 2.636352 1.919525 2.479703 3.009573 35 H 4.634531 2.753616 2.157487 1.089612 2.153875 36 H 7.918886 5.584700 5.822006 4.936900 5.688636 37 H 8.707397 6.489324 6.815431 6.306797 7.009191 38 H 10.311619 8.253826 8.534817 8.253656 8.805332 39 H 9.001834 7.131181 6.870184 7.025387 7.144778 40 H 7.110164 4.980065 4.552590 4.566417 4.737480 41 H 4.530848 3.894654 2.722372 3.780401 3.654376 42 H 5.438131 6.153153 5.413603 6.115846 6.037410 43 H 4.437519 5.042202 4.676269 5.095359 5.453646 44 H 2.639337 1.086296 2.183238 2.663896 4.134571 45 H 3.272496 1.087351 2.157227 2.846412 4.213052 46 H 6.183506 4.174979 2.772047 2.157853 1.088361 47 H 6.752563 4.686185 3.498521 2.163478 1.088354 48 H 5.818317 4.236232 2.805391 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715939 6.598199 5.684343 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714136 3.015063 2.496367 3.708435 1.398893 22 C 5.964671 4.392390 3.763910 2.446757 2.417182 23 C 6.305754 5.195478 4.257332 1.427017 2.791368 24 C 5.521169 4.938337 3.753446 2.446555 2.417678 25 C 4.140534 3.761285 2.479084 3.709155 1.398279 26 C 3.835225 6.192012 5.722829 10.258404 6.734904 27 C 4.828150 7.187974 6.530392 10.534596 7.363234 28 C 6.071599 8.466953 7.874992 11.877489 8.739431 29 C 6.522904 8.911623 8.507897 12.899061 9.517992 30 C 5.829130 8.135021 7.910537 12.682446 9.047152 31 C 4.500064 6.781967 6.560210 11.426553 7.714736 32 H 7.059077 8.501032 7.732373 10.104224 8.038255 33 H 5.474206 7.182826 7.017735 11.440538 8.010869 34 H 2.470606 4.214448 3.203804 7.088412 3.803000 35 H 2.117625 4.259869 4.326763 9.774130 5.691204 36 H 3.478433 1.076107 2.207416 6.598727 2.934284 37 H 4.825374 2.718524 2.721963 4.570572 2.155799 38 H 6.851484 5.050292 4.634634 2.667511 3.396655 39 H 6.157526 5.876034 4.619403 2.667716 3.397220 40 H 3.756287 4.032601 2.677011 4.580308 2.144386 41 H 4.848020 7.102751 6.268853 9.801705 6.920719 42 H 7.580100 9.971385 9.579907 13.921387 10.586449 43 H 6.474546 8.684547 8.601583 13.555196 9.809011 44 H 3.044652 4.662572 4.599631 9.535517 5.744062 45 H 2.631683 3.929765 3.455138 7.854405 4.314500 46 H 2.745162 4.782457 4.140530 8.473137 5.014441 47 H 2.699103 4.526531 4.395807 9.382157 5.560851 48 H 3.427872 5.713632 5.374994 10.150566 6.475075 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421629 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015560 9.053931 8.999725 7.885253 6.674637 27 C 8.706744 9.619114 9.369610 8.139328 7.047021 28 C 10.083729 11.000601 10.733167 9.484544 8.413115 29 C 10.820428 11.834056 11.694414 10.505350 9.356624 30 C 10.279604 11.387087 11.407792 10.316700 9.085840 31 C 8.923606 10.050473 10.126590 9.085135 7.826137 32 H 8.965316 9.528990 9.243456 8.345584 7.704794 33 H 8.978255 10.028604 10.214844 9.380524 8.252766 34 H 5.149411 6.027768 5.844304 4.703575 3.518130 35 H 6.802450 8.064191 8.377854 7.511514 6.139680 36 H 2.909871 4.235158 5.267307 5.289006 4.294264 37 H 1.080595 2.125994 3.378670 3.863240 3.393426 38 H 2.140088 1.080150 2.152042 3.399719 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286565 9.087269 8.705628 7.418927 6.424047 42 H 11.894992 12.899960 12.734554 11.526082 10.397068 43 H 10.990440 12.148136 12.253613 11.212485 9.951789 44 H 6.707925 7.877694 8.206728 7.445655 6.197821 45 H 5.310358 6.355921 6.568166 5.796793 4.631014 46 H 6.362803 7.338516 7.212643 6.061694 4.841989 47 H 6.749257 7.894679 8.044681 7.085014 5.784440 48 H 7.780736 8.868356 8.852762 7.736717 6.467174 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390002 2.373276 2.711019 2.385951 1.380404 32 H 5.139034 5.138071 5.713501 6.260383 6.255923 33 H 3.393443 4.306827 4.736409 4.447859 3.557553 34 H 3.181755 3.591552 4.973207 5.854978 5.614919 35 H 2.709641 3.938198 4.876653 4.949765 4.038842 36 H 7.234996 8.256652 9.528897 9.938485 9.113450 37 H 8.326196 9.154268 10.513618 11.135696 10.472669 38 H 10.034530 10.646542 12.028937 12.830328 12.335218 39 H 8.101310 8.173130 9.470038 10.584986 10.536380 40 H 5.845877 6.097977 7.446181 8.444971 8.270399 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898797 4.197545 5.176107 5.236882 4.263341 45 H 3.443766 4.433339 5.668864 6.124765 5.451778 46 H 3.360046 3.611777 4.716675 5.485285 5.324361 47 H 3.995971 4.611113 5.522658 5.913014 5.448151 48 H 2.664147 3.038904 3.795323 4.214934 3.949905 31 32 33 34 35 31 C 0.000000 32 H 5.718164 0.000000 33 H 2.931710 4.152732 0.000000 34 H 4.416221 5.387798 5.245911 0.000000 35 H 2.804193 7.004724 4.399330 3.488919 0.000000 36 H 7.763596 9.348414 8.016957 5.250813 5.199753 37 H 9.098588 9.414013 9.050770 5.696934 6.828778 38 H 10.984059 10.350207 10.832968 7.057760 8.936616 39 H 9.377564 8.349995 9.753031 4.964104 8.038101 40 H 7.067451 7.169721 7.724846 2.691323 5.585029 41 H 3.358316 5.064831 5.006068 3.154308 4.414027 42 H 3.376734 6.944027 5.221621 6.904316 5.947108 43 H 2.129375 6.934686 3.784780 6.532454 4.530394 44 H 2.971872 5.153341 2.541460 3.533682 2.451239 45 H 4.131009 4.682109 3.705330 2.395318 3.255529 46 H 4.353274 7.438468 6.391715 2.553095 3.054028 47 H 4.500956 8.579768 6.691606 3.837538 2.508616 48 H 3.199582 7.595494 5.774705 3.652748 2.478192 36 37 38 39 40 36 H 0.000000 37 H 2.263704 0.000000 38 H 4.686250 2.449370 0.000000 39 H 6.303974 4.943485 4.291451 0.000000 40 H 4.768680 4.285771 4.942301 2.466037 0.000000 41 H 8.176005 8.844869 10.138396 7.348753 5.423009 42 H 10.993688 12.213702 13.901004 11.567009 9.466492 43 H 9.610214 11.098935 13.062586 11.485922 9.182595 44 H 5.522600 6.719323 8.685094 7.983310 5.777373 45 H 4.826404 5.502886 7.206469 6.318663 4.272419 46 H 5.800075 6.802255 8.358600 6.287256 3.970732 47 H 5.429703 6.936725 8.818386 7.499595 5.132899 48 H 6.718219 8.072455 9.857064 7.990490 5.625070 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517424 0.000000 44 H 4.657502 6.246347 4.715465 0.000000 45 H 4.478290 7.181648 6.118512 1.767101 0.000000 46 H 3.371593 6.436958 6.187939 4.651612 4.331813 47 H 4.720294 6.816462 6.074749 4.766780 4.906349 48 H 3.315853 5.104035 4.705320 4.427657 4.776916 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389122 0.0704131 0.0657429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6405458969 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6006940559 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= -0.000000 0.000001 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. 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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2911. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2384 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2911. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 2990 2887. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000084 0.000005622 0.000002167 2 9 0.000002878 0.000004280 0.000002006 3 9 -0.000002729 -0.000002389 -0.000001249 4 8 -0.000001072 -0.000001330 -0.000000636 5 7 0.000004734 -0.000001196 0.000000085 6 7 0.000004633 -0.000003729 -0.000000836 7 7 0.000007280 -0.000003075 -0.000000286 8 7 -0.000001449 0.000001261 0.000000357 9 7 -0.000003660 -0.000007404 -0.000003332 10 6 0.000006190 -0.000004719 -0.000001020 11 6 0.000006388 -0.000000875 0.000000403 12 6 0.000003117 0.000000559 0.000000614 13 6 0.000000272 0.000000761 0.000000332 14 6 -0.000001106 0.000003164 0.000001075 15 6 -0.000004029 0.000003344 0.000000789 16 6 -0.000000917 0.000003167 0.000001096 17 6 -0.000000194 0.000003992 0.000001511 18 6 -0.000001090 0.000001671 0.000000533 19 6 -0.000003017 -0.000006004 -0.000002485 20 6 -0.000001639 -0.000000232 -0.000000307 21 6 -0.000000877 -0.000000062 -0.000000191 22 6 -0.000001518 -0.000001830 -0.000000856 23 6 -0.000002739 -0.000003926 -0.000001920 24 6 -0.000003404 -0.000004174 -0.000002177 25 6 -0.000002953 -0.000002297 -0.000001244 26 6 0.000000164 0.000000865 0.000000340 27 6 -0.000001266 -0.000000836 -0.000000480 28 6 -0.000001336 -0.000000723 -0.000000459 29 6 -0.000000062 0.000001030 0.000000404 30 6 0.000001368 0.000002738 0.000001219 31 6 0.000001459 0.000002605 0.000001171 32 1 0.000006559 -0.000006663 -0.000001751 33 1 0.000006839 0.000000875 0.000001191 34 1 -0.000001311 -0.000001167 -0.000000610 35 1 -0.000000105 0.000004756 0.000001816 36 1 0.000000114 0.000004820 0.000001865 37 1 0.000000150 0.000001522 0.000000613 38 1 -0.000000788 -0.000001736 -0.000000742 39 1 -0.000004390 -0.000005814 -0.000002771 40 1 -0.000003488 -0.000002508 -0.000001387 41 1 -0.000002281 -0.000002245 -0.000001144 42 1 -0.000000173 0.000001063 0.000000390 43 1 0.000002418 0.000004151 0.000001892 44 1 0.000004062 0.000002333 0.000001396 45 1 0.000003107 0.000000074 0.000000410 46 1 -0.000005030 0.000001772 0.000000052 47 1 -0.000004971 0.000005018 0.000001328 48 1 -0.000004220 0.000003494 0.000000828 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007404 RMS 0.000002781 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 0.000000031 Search for a local minimum. Step number 209 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 209 DE= 3.50D-11 DEPred=-2.67D-11 R=-1.31D+00 Trust test=-1.31D+00 RLast= 8.20D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-2.12570750D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18302828D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003258 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 -0.00000 0.00000 0.00000 0.00000 3.27146 R2 3.23498 0.00000 0.00000 -0.00000 -0.00000 3.23498 R3 2.56207 0.00000 0.00000 -0.00000 -0.00000 2.56207 R4 2.53989 -0.00000 0.00000 -0.00000 -0.00000 2.53989 R5 2.65512 -0.00000 0.00000 0.00000 0.00000 2.65512 R6 1.83791 -0.00000 0.00000 -0.00000 -0.00000 1.83791 R7 2.54863 0.00000 0.00000 0.00000 0.00000 2.54863 R8 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R9 2.72579 0.00000 0.00000 0.00000 0.00000 2.72579 R10 2.49241 -0.00000 0.00000 0.00000 0.00000 2.49241 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49187 -0.00000 0.00000 0.00000 0.00000 2.49187 R13 2.45953 0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60092 -0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19096 -0.00000 0.00000 0.00000 0.00000 2.19096 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92501 -0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05480 -0.00000 0.00000 -0.00000 -0.00000 2.05480 R21 2.94839 0.00000 0.00000 -0.00000 -0.00000 2.94839 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05907 0.00000 0.00000 0.00000 0.00000 2.05907 R26 2.05670 -0.00000 0.00000 -0.00000 -0.00000 2.05670 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58397 -0.00000 0.00000 -0.00000 -0.00000 2.58397 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69667 0.00000 0.00000 0.00000 0.00000 2.69667 R33 2.64352 -0.00000 0.00000 0.00000 0.00000 2.64352 R34 2.64236 -0.00000 0.00000 -0.00000 -0.00000 2.64236 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64087 0.00000 0.00000 0.00000 0.00000 2.64087 R40 2.61221 0.00000 0.00000 0.00000 0.00000 2.61221 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62874 -0.00000 0.00000 -0.00000 -0.00000 2.62874 R44 2.62672 -0.00000 0.00000 -0.00000 -0.00000 2.62672 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 -0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 -0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 -0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85433 0.00000 0.00000 -0.00000 -0.00000 1.85433 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12737 -0.00000 0.00000 -0.00000 -0.00000 2.12737 A5 2.23743 -0.00000 0.00000 0.00000 0.00000 2.23743 A6 1.78478 -0.00000 0.00000 -0.00000 -0.00000 1.78478 A7 1.78531 0.00000 0.00000 0.00000 0.00000 1.78531 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01154 0.00000 0.00000 -0.00000 -0.00000 2.01154 A10 2.12122 -0.00000 0.00000 -0.00000 -0.00000 2.12122 A11 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13894 0.00000 0.00000 0.00000 0.00000 2.13895 A14 2.21680 0.00000 0.00000 -0.00000 -0.00000 2.21680 A15 1.97138 -0.00000 0.00000 -0.00000 -0.00000 1.97138 A16 1.87805 0.00000 0.00000 -0.00000 -0.00000 1.87805 A17 1.88557 0.00000 0.00000 0.00000 0.00000 1.88557 A18 1.93271 0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.89600 0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89846 -0.00000 0.00000 -0.00000 -0.00000 1.89845 A21 1.91363 -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=-1.240100D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902577 8.103126 6.706886 2 9 0 -1.698128 11.030784 3.033328 3 9 0 2.321032 9.169907 -0.074347 4 8 0 1.177339 8.315332 4.492180 5 7 0 1.079689 11.286607 4.980816 6 7 0 2.365411 11.070291 5.325858 7 7 0 2.158786 13.024904 4.211945 8 7 0 -0.480472 7.326297 6.511773 9 7 0 3.576964 4.014993 12.028686 10 6 0 2.968368 12.139999 4.844463 11 6 0 0.977453 12.448231 4.315449 12 6 0 0.046924 10.313778 5.240815 13 6 0 0.063491 9.133606 4.239441 14 6 0 -1.258095 8.319210 4.395841 15 6 0 -1.262421 7.089528 3.487061 16 6 0 -1.427850 7.895335 5.824284 17 6 0 -2.170526 7.374837 8.072253 18 6 0 -0.877189 7.027848 7.795470 19 6 0 2.820685 4.525156 11.313143 20 6 0 0.069110 6.385340 8.712505 21 6 0 -0.209318 6.270875 10.078623 22 6 0 0.686402 5.659965 10.934116 23 6 0 1.889790 5.153224 10.432607 24 6 0 2.181310 5.264769 9.070420 25 6 0 1.275666 5.875420 8.223234 26 6 0 0.192686 9.629689 2.811837 27 6 0 1.221283 9.171725 1.994930 28 6 0 1.317597 9.628081 0.693551 29 6 0 0.423876 10.533475 0.153339 30 6 0 -0.604501 11.000366 0.960166 31 6 0 -0.698083 10.542394 2.259020 32 1 0 4.029036 12.289361 4.960838 33 1 0 0.037769 12.824087 3.946425 34 1 0 0.992099 7.854239 5.328240 35 1 0 -2.085127 8.975003 4.125272 36 1 0 -2.727365 7.232181 8.981970 37 1 0 -1.127479 6.672765 10.482542 38 1 0 0.464566 5.578147 11.988069 39 1 0 3.110585 4.872155 8.684025 40 1 0 1.494831 5.956554 7.169180 41 1 0 1.937697 8.464915 2.381616 42 1 0 0.534337 10.864937 -0.868190 43 1 0 -1.329097 11.713550 0.596355 44 1 0 -0.907543 10.831506 5.209368 45 1 0 0.199107 9.920985 6.243255 46 1 0 -0.411953 6.452179 3.721624 47 1 0 -2.177914 6.518001 3.627584 48 1 0 -1.197606 7.387357 2.442088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849424 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647115 4.215477 4.784506 0.000000 5 N 5.382594 3.402120 5.619255 3.012769 0.000000 6 N 6.201855 4.665791 5.725002 3.113894 1.348677 7 N 7.487725 4.499049 5.767116 4.818904 2.185701 8 N 2.551103 5.225466 7.390825 2.793794 4.523493 9 N 9.328390 12.568389 13.214913 9.002780 10.430016 10 C 7.364303 5.127061 5.782317 4.237920 2.077012 11 C 6.297106 3.288119 5.641180 4.141502 1.342585 12 C 3.966851 2.903843 5.893297 2.414970 1.442428 13 C 3.993461 2.856098 4.868940 1.405029 2.493534 14 C 2.844634 3.066383 5.789337 2.437343 3.822680 15 C 3.752968 3.991142 5.463766 2.909517 5.033117 16 C 1.731180 4.206367 7.104400 2.955996 4.301153 17 C 1.711879 6.243386 9.474358 4.990958 5.951708 18 C 2.538392 6.274984 8.760768 4.097613 5.467054 19 C 8.171610 11.458543 12.308464 7.974432 9.425851 20 C 3.975452 7.546942 9.488611 4.771183 6.242531 21 C 4.688219 8.631887 10.857709 6.108271 7.266825 22 C 6.059643 9.846528 11.669531 6.985022 8.200948 23 C 6.749052 10.107829 11.256811 6.767215 8.246010 24 C 6.283985 9.205621 9.944667 5.592332 7.362131 25 C 4.971891 7.896604 8.988675 4.459104 6.311310 26 C 5.204080 2.363748 3.615427 2.349602 2.869952 27 C 6.352217 3.613493 2.343365 2.640378 3.661733 28 C 7.503036 4.066538 1.344051 4.021512 4.603037 29 C 7.740857 3.611725 2.347415 4.930862 4.929689 30 C 6.833736 2.344130 3.602713 4.781159 4.368530 31 C 5.531125 1.355791 4.055043 3.669335 3.335042 32 H 8.283750 6.172497 6.164524 4.913728 3.115215 33 H 6.209127 2.657634 5.893464 4.682450 2.125890 34 H 4.138975 4.753355 5.717078 0.972583 3.451018 35 H 2.844842 2.359734 6.090076 3.348653 4.011425 36 H 2.442386 7.132675 10.547890 6.047988 6.851370 37 H 4.410497 8.649206 11.383139 6.625305 7.511866 38 H 6.753079 10.704947 12.721993 8.011779 9.059056 39 H 7.106783 9.642759 9.787908 5.758860 7.680071 40 H 4.915149 7.283411 7.967241 3.582034 5.776742 41 H 6.501316 4.497515 2.583741 2.248332 3.931154 42 H 8.764802 4.498138 2.587584 5.970552 5.889489 43 H 7.269773 2.557575 4.499266 5.745220 5.020759 44 H 3.696861 2.323765 6.411103 3.345478 2.051449 45 H 3.624915 3.890346 6.706622 2.569305 2.057693 46 H 4.223816 4.805375 5.409681 2.567284 5.213661 47 H 3.538341 4.576958 6.401360 3.903287 5.931510 48 H 4.648414 3.724869 4.678755 3.271755 5.180286 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850045 6.687975 0.000000 9 N 9.806784 12.012126 7.606830 0.000000 10 C 1.318929 1.355934 6.151922 10.862743 0.000000 11 C 2.201379 1.318640 5.760520 11.720537 2.082932 12 C 2.440272 3.587302 3.289152 9.910150 3.467998 13 C 3.198420 4.419640 2.953938 9.960775 4.224070 14 C 4.643617 5.818286 2.463279 10.008217 5.715128 15 C 5.691118 6.889035 3.133112 10.287458 6.726766 16 C 4.971680 6.463441 1.301527 8.865655 6.189019 17 C 6.463265 8.097417 2.300812 7.744389 7.715804 18 C 5.740626 7.617314 1.376348 6.843750 7.044916 19 C 8.882210 11.095532 6.465074 1.159408 9.992571 20 C 6.220220 8.288883 2.455740 5.377792 7.515553 21 C 7.228582 9.254336 3.729592 4.819511 8.481788 22 C 7.971402 10.079574 4.867789 3.501339 9.180527 23 C 7.830504 10.036550 5.070831 2.586426 9.011421 24 C 6.910841 9.155598 4.228670 3.501590 8.108450 25 C 6.047232 8.245329 2.849239 4.820647 7.316166 26 C 3.621654 4.165734 4.410020 11.310547 4.258831 27 C 4.001083 4.543242 5.167538 11.524643 4.470212 28 C 4.963482 4.962368 6.510220 12.849000 5.124924 29 C 5.550917 5.068473 7.178685 13.908862 5.573330 30 C 5.280581 4.723195 6.658416 13.740169 5.399252 31 C 4.366826 4.258929 5.336342 12.503175 4.762324 32 H 2.094521 2.144691 6.882809 10.891466 1.077437 33 H 3.224369 2.146985 6.088947 12.467919 3.140519 34 H 3.496996 5.416922 1.961617 8.143545 4.744198 35 H 5.063490 5.866856 3.314896 10.914437 6.006017 36 H 7.350824 8.954510 3.340548 7.705670 8.581784 37 H 7.624297 9.511551 4.075871 5.620152 8.857457 38 H 8.840923 10.899205 5.825714 3.483120 10.017886 39 H 7.088685 9.347338 4.861808 3.484107 8.220950 40 H 5.505093 7.690750 2.492028 5.632028 6.768354 41 H 3.954680 4.918586 4.919572 10.749650 4.542482 42 H 6.462293 5.754308 8.247161 14.916727 6.339140 43 H 6.035840 5.192058 7.413523 14.629949 6.057762 44 H 3.283720 3.899772 3.763660 10.633850 4.107066 45 H 2.618281 4.195340 2.695614 8.930950 3.814374 46 H 5.622658 7.074590 2.924673 9.531979 6.711083 47 H 6.652013 7.841443 3.442848 10.486286 7.718282 48 H 5.880070 6.795565 4.132838 11.228189 6.761239 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439163 1.547847 0.000000 14 C 4.696057 2.528905 1.560222 0.000000 15 C 5.866767 3.896900 2.549975 1.529058 0.000000 16 C 5.365717 2.892103 2.503825 1.499645 2.477762 17 C 7.054266 4.644513 4.772268 3.903892 4.682952 18 C 6.703043 4.263517 4.238447 3.656525 4.326037 19 C 10.730347 8.836009 8.881283 8.881462 9.192134 20 C 7.544391 5.242685 5.249885 4.912730 5.438209 21 C 8.531256 6.309922 6.508893 6.131037 6.725170 22 C 9.485357 7.381096 7.567883 7.321317 7.829443 23 C 9.563948 7.548654 7.585124 7.508341 7.869328 24 C 8.698341 6.686850 6.541514 6.558262 6.809033 25 C 7.652552 5.486679 5.287320 5.200095 5.508836 26 C 3.289512 2.527678 1.516853 2.516185 3.004277 27 C 4.022406 3.635818 2.525820 3.555063 3.568023 28 C 4.602943 4.770995 3.793498 4.696199 4.572138 29 C 4.614747 5.106150 4.334252 5.072555 5.081148 30 C 3.982061 4.384029 3.832056 4.406773 4.702416 31 C 3.266273 3.081948 2.546910 3.134034 3.707944 32 H 3.123128 4.454047 5.119058 6.635893 7.563716 33 H 1.077243 2.824391 3.702185 4.709051 5.898023 34 H 4.704330 2.636348 1.919525 2.479706 3.009582 35 H 4.634530 2.753615 2.157486 1.089612 2.153875 36 H 7.918919 5.584726 5.822016 4.936899 5.688624 37 H 8.707456 6.489369 6.815457 6.306804 7.009184 38 H 10.311654 8.253852 8.534834 8.253661 8.805334 39 H 9.001757 7.131126 6.870158 7.025388 7.144813 40 H 7.110086 4.980003 4.552556 4.566416 4.737518 41 H 4.530848 3.894654 2.722372 3.780399 3.654375 42 H 5.438132 6.153152 5.413603 6.115845 6.037405 43 H 4.437520 5.042202 4.676269 5.095359 5.453642 44 H 2.639337 1.086296 2.183238 2.663897 4.134571 45 H 3.272496 1.087351 2.157227 2.846412 4.213054 46 H 6.183503 4.174980 2.772045 2.157853 1.088361 47 H 6.752564 4.686186 3.498521 2.163478 1.088354 48 H 5.818316 4.236233 2.805393 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715940 6.598200 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218385 0.000000 21 C 4.714137 3.015060 2.496367 3.708436 1.398893 22 C 5.964673 4.392389 3.763910 2.446757 2.417182 23 C 6.305756 5.195479 4.257333 1.427018 2.791368 24 C 5.521170 4.938339 3.753447 2.446555 2.417679 25 C 4.140534 3.761288 2.479085 3.709156 1.398278 26 C 3.835225 6.192019 5.722831 10.258403 6.734905 27 C 4.828150 7.187978 6.530395 10.534600 7.363237 28 C 6.071598 8.466956 7.874995 11.877494 8.739434 29 C 6.522904 8.911627 8.507899 12.899062 9.517993 30 C 5.829130 8.135027 7.910539 12.682444 9.047153 31 C 4.500065 6.781975 6.560213 11.426550 7.714736 32 H 7.059080 8.501060 7.732380 10.104196 8.038251 33 H 5.474211 7.182851 7.017740 11.440517 8.010865 34 H 2.470608 4.214455 3.203808 7.088412 3.803002 35 H 2.117625 4.259868 4.326762 9.774130 5.691203 36 H 3.478433 1.076107 2.207416 6.598728 2.934285 37 H 4.825378 2.718519 2.721964 4.570572 2.155799 38 H 6.851486 5.050289 4.634634 2.667511 3.396656 39 H 6.157526 5.876037 4.619403 2.667716 3.397221 40 H 3.756286 4.032606 2.677012 4.580307 2.144386 41 H 4.848019 7.102754 6.268856 9.801711 6.920723 42 H 7.580100 9.971389 9.579909 13.921389 10.586450 43 H 6.474547 8.684554 8.601585 13.555192 9.809011 44 H 3.044657 4.662596 4.599637 9.535503 5.744059 45 H 2.631688 3.929791 3.455144 7.854387 4.314496 46 H 2.745164 4.782452 4.140539 8.473165 5.014458 47 H 2.699099 4.526511 4.395805 9.382177 5.560858 48 H 3.427872 5.713623 5.374998 10.150590 6.475086 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421629 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015573 9.053942 8.999724 7.885240 6.674623 27 C 8.706758 9.619127 9.369613 8.139320 7.047011 28 C 10.083743 11.000614 10.733171 9.484536 8.413106 29 C 10.820441 11.834067 11.694415 10.505340 9.356614 30 C 10.279616 11.387097 11.407791 10.316687 9.085827 31 C 8.923618 10.050482 10.126587 9.085120 7.826122 32 H 8.965352 9.529015 9.243435 8.345517 7.704733 33 H 8.978279 10.028619 10.214827 9.380479 8.252725 34 H 5.149426 6.027780 5.844305 4.703562 3.518114 35 H 6.802452 8.064192 8.377854 7.511511 6.139677 36 H 2.909866 4.235155 5.267308 5.289010 4.294269 37 H 1.080595 2.125993 3.378670 3.863240 3.393426 38 H 2.140088 1.080150 2.152042 3.399719 3.862673 39 H 3.863039 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286579 9.087284 8.705633 7.418920 6.424038 42 H 11.895004 12.899971 12.734556 11.526073 10.397059 43 H 10.990451 12.148144 12.253610 11.212471 9.951775 44 H 6.707944 7.877705 8.206716 7.445622 6.197788 45 H 5.310382 6.355935 6.568152 5.796752 4.630971 46 H 6.362811 7.338530 7.212670 6.061731 4.842025 47 H 6.749248 7.894678 8.044698 7.085047 5.784472 48 H 7.780739 8.868365 8.852782 7.736746 6.467200 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390002 2.373276 2.711019 2.385951 1.380404 32 H 5.139032 5.138068 5.713497 6.260380 6.255921 33 H 3.393445 4.306830 4.736412 4.447862 3.557556 34 H 3.181755 3.591552 4.973208 5.854979 5.614919 35 H 2.709641 3.938198 4.876653 4.949766 4.038842 36 H 7.235004 8.256657 9.528901 9.938490 9.113458 37 H 8.326221 9.154291 10.513640 11.135718 10.472692 38 H 10.034548 10.646561 12.028956 12.830346 12.335235 39 H 8.101287 8.173112 9.470022 10.584968 10.536357 40 H 5.845848 6.097952 7.446160 8.444949 8.270374 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898797 4.197545 5.176106 5.236881 4.263339 45 H 3.443766 4.433340 5.668865 6.124765 5.451778 46 H 3.360040 3.611768 4.716664 5.485275 5.324352 47 H 3.995971 4.611111 5.522657 5.913012 5.448150 48 H 2.664147 3.038905 3.795322 4.214930 3.949899 31 32 33 34 35 31 C 0.000000 32 H 5.718162 0.000000 33 H 2.931712 4.152732 0.000000 34 H 4.416221 5.387789 5.245908 0.000000 35 H 2.804194 7.004722 4.399332 3.488920 0.000000 36 H 7.763605 9.348451 8.016988 5.250821 5.199751 37 H 9.098612 9.414087 9.050823 5.696958 6.828782 38 H 10.984075 10.350257 10.832999 7.057777 8.936618 39 H 9.377540 8.349887 9.752962 4.964081 8.038097 40 H 7.067424 7.169617 7.724778 2.691284 5.585026 41 H 3.358316 5.064827 5.006070 3.154310 4.414027 42 H 3.376734 6.944024 5.221624 6.904316 5.947109 43 H 2.129375 6.934685 3.784782 6.532454 4.530395 44 H 2.971870 5.153341 2.541460 3.533679 2.451238 45 H 4.131009 4.682110 3.705329 2.395314 3.255527 46 H 4.353268 7.438463 6.391713 2.553106 3.054028 47 H 4.500956 8.579766 6.691609 3.837544 2.508618 48 H 3.199577 7.595494 5.774705 3.652760 2.478190 36 37 38 39 40 36 H 0.000000 37 H 2.263691 0.000000 38 H 4.686244 2.449369 0.000000 39 H 6.303979 4.943485 4.291451 0.000000 40 H 4.768687 4.285772 4.942300 2.466036 0.000000 41 H 8.176008 8.844892 10.138417 7.348738 5.422986 42 H 10.993692 12.213724 13.901022 11.566991 9.466472 43 H 9.610222 11.098958 13.062601 11.485898 9.182571 44 H 5.522628 6.719365 8.685117 7.983261 5.777320 45 H 4.826434 5.502937 7.206497 6.318602 4.272347 46 H 5.800067 6.802253 8.358609 6.287303 3.970783 47 H 5.429678 6.936701 8.818375 7.499641 5.132951 48 H 6.718207 8.072451 9.857069 7.990527 5.625106 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657502 6.246346 4.715463 0.000000 45 H 4.478291 7.181649 6.118511 1.767101 0.000000 46 H 3.371585 6.436947 6.187930 4.651612 4.331817 47 H 4.720292 6.816460 6.074748 4.766781 4.906349 48 H 3.315858 5.104030 4.705313 4.427656 4.776919 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389119 0.0704132 0.0657428 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6403116048 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6004597691 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= -0.000005 -0.000013 0.000015 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2016. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2384 615. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1340. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1363 31. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000161 0.000005658 0.000002194 2 9 0.000002873 0.000004318 0.000001989 3 9 -0.000002713 -0.000002385 -0.000001270 4 8 -0.000001118 -0.000001316 -0.000000591 5 7 0.000004701 -0.000001324 -0.000000004 6 7 0.000004614 -0.000003625 -0.000000743 7 7 0.000007340 -0.000003117 -0.000000292 8 7 -0.000001448 0.000001264 0.000000267 9 7 -0.000003673 -0.000007413 -0.000003334 10 6 0.000006202 -0.000004722 -0.000001086 11 6 0.000006432 -0.000000791 0.000000515 12 6 0.000003084 0.000000489 0.000000573 13 6 0.000000354 0.000000818 0.000000332 14 6 -0.000001152 0.000003114 0.000001122 15 6 -0.000004018 0.000003421 0.000000839 16 6 -0.000000946 0.000003120 0.000001075 17 6 -0.000000319 0.000004044 0.000001536 18 6 -0.000001124 0.000001666 0.000000486 19 6 -0.000003191 -0.000005868 -0.000002668 20 6 -0.000001619 -0.000000251 -0.000000246 21 6 -0.000000864 -0.000000051 -0.000000100 22 6 -0.000001325 -0.000001880 -0.000000929 23 6 -0.000002714 -0.000003957 -0.000001850 24 6 -0.000003469 -0.000004216 -0.000002020 25 6 -0.000002827 -0.000002395 -0.000001261 26 6 0.000000157 0.000000857 0.000000332 27 6 -0.000001236 -0.000000856 -0.000000481 28 6 -0.000001349 -0.000000744 -0.000000410 29 6 -0.000000051 0.000001060 0.000000360 30 6 0.000001367 0.000002734 0.000001219 31 6 0.000001450 0.000002578 0.000001176 32 1 0.000006542 -0.000006645 -0.000001761 33 1 0.000006799 0.000000862 0.000001184 34 1 -0.000001330 -0.000001142 -0.000000668 35 1 -0.000000110 0.000004729 0.000001810 36 1 0.000000133 0.000004810 0.000001887 37 1 0.000000154 0.000001584 0.000000620 38 1 -0.000000788 -0.000001696 -0.000000750 39 1 -0.000004423 -0.000005832 -0.000002785 40 1 -0.000003510 -0.000002528 -0.000001399 41 1 -0.000002286 -0.000002223 -0.000001144 42 1 -0.000000169 0.000001061 0.000000388 43 1 0.000002405 0.000004150 0.000001898 44 1 0.000004050 0.000002326 0.000001400 45 1 0.000003141 0.000000072 0.000000411 46 1 -0.000005024 0.000001753 0.000000056 47 1 -0.000004963 0.000005014 0.000001312 48 1 -0.000004202 0.000003472 0.000000809 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007413 RMS 0.000002782 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 0.000000038 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= -9.55D-12 DEPred=-1.24D-11 R= 7.70D-01 Trust test= 7.70D-01 RLast= 8.90D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-3.58839543D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18302823D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004011 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 -0.00000 0.00000 -0.00000 -0.00000 3.27146 R2 3.23498 -0.00000 0.00000 0.00000 0.00000 3.23498 R3 2.56207 0.00000 0.00000 0.00000 0.00000 2.56207 R4 2.53989 0.00000 0.00000 0.00000 0.00000 2.53989 R5 2.65512 -0.00000 0.00000 -0.00000 -0.00000 2.65512 R6 1.83791 -0.00000 0.00000 -0.00000 -0.00000 1.83791 R7 2.54863 0.00000 0.00000 0.00000 0.00000 2.54863 R8 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R9 2.72579 0.00000 0.00000 0.00000 0.00000 2.72579 R10 2.49241 0.00000 0.00000 -0.00000 -0.00000 2.49241 R11 2.56234 -0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49187 -0.00000 0.00000 -0.00000 -0.00000 2.49187 R13 2.45953 0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60092 0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19096 -0.00000 0.00000 -0.00000 -0.00000 2.19096 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03570 0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92501 -0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05480 0.00000 0.00000 0.00000 0.00000 2.05480 R21 2.94839 0.00000 0.00000 0.00000 0.00000 2.94839 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 -0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05907 -0.00000 0.00000 -0.00000 -0.00000 2.05907 R26 2.05670 0.00000 0.00000 -0.00000 -0.00000 2.05670 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58397 0.00000 0.00000 0.00000 0.00000 2.58397 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69667 -0.00000 0.00000 -0.00000 -0.00000 2.69667 R33 2.64352 0.00000 0.00000 -0.00000 -0.00000 2.64352 R34 2.64236 0.00000 0.00000 0.00000 0.00000 2.64236 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64087 -0.00000 0.00000 0.00000 0.00000 2.64087 R40 2.61221 -0.00000 0.00000 -0.00000 -0.00000 2.61221 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62874 0.00000 0.00000 0.00000 0.00000 2.62874 R44 2.62672 0.00000 0.00000 0.00000 0.00000 2.62672 R45 2.61242 0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85433 -0.00000 0.00000 0.00000 0.00000 1.85433 A3 1.91575 -0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12737 0.00000 0.00000 0.00000 0.00000 2.12737 A5 2.23743 -0.00000 0.00000 -0.00000 -0.00000 2.23743 A6 1.78478 -0.00000 0.00000 -0.00000 -0.00000 1.78478 A7 1.78531 0.00000 0.00000 0.00000 0.00000 1.78531 A8 1.95806 -0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01154 0.00000 0.00000 0.00000 0.00000 2.01154 A10 2.12122 0.00000 0.00000 0.00000 0.00000 2.12122 A11 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13895 -0.00000 0.00000 -0.00000 -0.00000 2.13894 A14 2.21680 0.00000 0.00000 0.00000 0.00000 2.21680 A15 1.97138 0.00000 0.00000 0.00000 0.00000 1.97138 A16 1.87805 -0.00000 0.00000 0.00000 0.00000 1.87805 A17 1.88557 -0.00000 0.00000 -0.00000 -0.00000 1.88557 A18 1.93271 -0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.89600 -0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89845 0.00000 0.00000 0.00000 0.00000 1.89846 A21 1.91363 0.00000 0.00000 -0.00000 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D103 -0.00150 0.00000 0.00000 -0.00000 -0.00000 -0.00150 D104 3.13876 -0.00000 0.00000 -0.00000 -0.00000 3.13875 D105 0.02865 0.00000 0.00000 0.00000 0.00000 0.02865 D106 -3.13394 -0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11940 0.00000 0.00000 0.00000 0.00000 -3.11940 D108 0.00120 0.00000 0.00000 -0.00000 -0.00000 0.00120 D109 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D110 -0.00129 -0.00000 0.00000 0.00000 0.00000 -0.00129 D111 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D112 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D113 -3.13827 0.00000 0.00000 0.00000 0.00000 -3.13827 D114 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D115 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D116 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D117 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D118 3.13423 -0.00000 0.00000 0.00000 0.00000 3.13423 D119 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12265 -0.00000 0.00000 -0.00000 -0.00000 3.12265 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 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 0.000040 0.000004 NO Predicted change in Energy=-1.899356D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902561 8.103160 6.706895 2 9 0 -1.698136 11.030770 3.033316 3 9 0 2.321056 9.169922 -0.074335 4 8 0 1.177346 8.315343 4.492188 5 7 0 1.079666 11.286620 4.980819 6 7 0 2.365389 11.070319 5.325870 7 7 0 2.158749 13.024927 4.211951 8 7 0 -0.480471 7.326285 6.511768 9 7 0 3.576950 4.014949 12.028670 10 6 0 2.968336 12.140032 4.844476 11 6 0 0.977421 12.448241 4.315450 12 6 0 0.046911 10.313780 5.240814 13 6 0 0.063492 9.133607 4.239442 14 6 0 -1.258089 8.319200 4.395837 15 6 0 -1.262398 7.089514 3.487064 16 6 0 -1.427846 7.895333 5.824282 17 6 0 -2.170510 7.374872 8.072263 18 6 0 -0.877183 7.027856 7.795471 19 6 0 2.820675 4.525121 11.313130 20 6 0 0.069113 6.385339 8.712503 21 6 0 -0.209285 6.270930 10.078632 22 6 0 0.686431 5.660010 10.934121 23 6 0 1.889784 5.153201 10.432598 24 6 0 2.181274 5.264691 9.070400 25 6 0 1.275635 5.875353 8.223217 26 6 0 0.192690 9.629689 2.811837 27 6 0 1.221296 9.171733 1.994936 28 6 0 1.317613 9.628088 0.693558 29 6 0 0.423888 10.533474 0.153340 30 6 0 -0.604497 11.000357 0.960160 31 6 0 -0.698083 10.542386 2.259014 32 1 0 4.029003 12.289406 4.960856 33 1 0 0.037735 12.824086 3.946419 34 1 0 0.992103 7.854243 5.328243 35 1 0 -2.085124 8.974986 4.125260 36 1 0 -2.727344 7.232232 8.981987 37 1 0 -1.127419 6.672874 10.482561 38 1 0 0.464619 5.578235 11.988084 39 1 0 3.110523 4.872025 8.683994 40 1 0 1.494777 5.956446 7.169155 41 1 0 1.937714 8.464929 2.381627 42 1 0 0.534352 10.864935 -0.868189 43 1 0 -1.329097 11.713535 0.596345 44 1 0 -0.907562 10.831498 5.209363 45 1 0 0.199095 9.920989 6.243255 46 1 0 -0.411929 6.452171 3.721639 47 1 0 -2.177888 6.517983 3.627580 48 1 0 -1.197573 7.387338 2.442090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849404 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647106 4.215477 4.784507 0.000000 5 N 5.382554 3.402119 5.619256 3.012771 0.000000 6 N 6.201819 4.665791 5.725005 3.113899 1.348677 7 N 7.487682 4.499045 5.767118 4.818907 2.185701 8 N 2.551103 5.225470 7.390826 2.793797 4.523504 9 N 9.328388 12.568400 13.214907 9.002781 10.430045 10 C 7.364264 5.127059 5.782320 4.237924 2.077012 11 C 6.297063 3.288115 5.641182 4.141504 1.342585 12 C 3.966815 2.903844 5.893297 2.414969 1.442428 13 C 3.993447 2.856099 4.868940 1.405029 2.493534 14 C 2.844636 3.066384 5.789339 2.437343 3.822680 15 C 3.752989 3.991147 5.463772 2.909516 5.033117 16 C 1.731180 4.206365 7.104402 2.955996 4.301148 17 C 1.711879 6.243373 9.474357 4.990949 5.951676 18 C 2.538391 6.274982 8.760766 4.097608 5.467046 19 C 8.171608 11.458552 12.308458 7.974432 9.425876 20 C 3.975452 7.546944 9.488608 4.771180 6.242534 21 C 4.688220 8.631872 10.857694 6.108251 7.266790 22 C 6.059643 9.846519 11.669515 6.985005 8.200925 23 C 6.749051 10.107836 11.256806 6.767213 8.246030 24 C 6.283983 9.205643 9.944674 5.592350 7.362190 25 C 4.971889 7.896626 8.988685 4.459125 6.311367 26 C 5.204070 2.363748 3.615427 2.349602 2.869953 27 C 6.352212 3.613493 2.343365 2.640379 3.661735 28 C 7.503033 4.066538 1.344051 4.021513 4.603038 29 C 7.740851 3.611724 2.347415 4.930863 4.929689 30 C 6.833726 2.344130 3.602712 4.781159 4.368529 31 C 5.531112 1.355791 4.055043 3.669335 3.335041 32 H 8.283712 6.172495 6.164528 4.913733 3.115215 33 H 6.209083 2.657628 5.893465 4.682450 2.125889 34 H 4.138966 4.753356 5.717078 0.972583 3.451026 35 H 2.844841 2.359735 6.090076 3.348653 4.011425 36 H 2.442388 7.132660 10.547888 6.047977 6.851330 37 H 4.410498 8.649174 11.383113 6.625271 7.511793 38 H 6.753080 10.704929 12.721970 8.011753 9.059012 39 H 7.106780 9.642795 9.787926 5.758893 7.680163 40 H 4.915144 7.283448 7.967265 3.582082 5.776841 41 H 6.501314 4.497515 2.583741 2.248333 3.931155 42 H 8.764798 4.498138 2.587583 5.970553 5.889489 43 H 7.269761 2.557575 4.499266 5.745221 5.020758 44 H 3.696817 2.323768 6.411106 3.345477 2.051449 45 H 3.624877 3.890348 6.706621 2.569302 2.057693 46 H 4.223833 4.805381 5.409695 2.567285 5.213664 47 H 3.538378 4.576959 6.401364 3.903287 5.931511 48 H 4.648436 3.724877 4.678755 3.271748 5.180286 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850058 6.687986 0.000000 9 N 9.806817 12.012165 7.606828 0.000000 10 C 1.318929 1.355934 6.151935 10.862783 0.000000 11 C 2.201380 1.318640 5.760530 11.720569 2.082932 12 C 2.440272 3.587302 3.289161 9.910169 3.467998 13 C 3.198423 4.419641 2.953943 9.960780 4.224071 14 C 4.643620 5.818286 2.463277 10.008213 5.715129 15 C 5.691121 6.889037 3.133099 10.287434 6.726769 16 C 4.971678 6.463435 1.301527 8.865653 6.189015 17 C 6.463233 8.097383 2.300812 7.744388 7.715770 18 C 5.740619 7.617306 1.376347 6.843749 7.044909 19 C 8.882239 11.095565 6.465072 1.159408 9.992605 20 C 6.220225 8.288888 2.455740 5.377791 7.515559 21 C 7.228542 9.254296 3.729589 4.819511 8.481747 22 C 7.971375 10.079548 4.867786 3.501338 9.180499 23 C 7.830527 10.036575 5.070829 2.586426 9.011448 24 C 6.910913 9.155670 4.228671 3.501590 8.108528 25 C 6.047301 8.245395 2.849241 4.820646 7.316238 26 C 3.621657 4.165735 4.410023 11.310550 4.258833 27 C 4.001087 4.543244 5.167539 11.524641 4.470215 28 C 4.963485 4.962370 6.510221 12.848997 5.124927 29 C 5.550919 5.068472 7.178686 13.908862 5.573330 30 C 5.280581 4.723193 6.658418 13.740173 5.399250 31 C 4.366827 4.258927 5.336345 12.503181 4.762323 32 H 2.094521 2.144691 6.882823 10.891511 1.077437 33 H 3.224369 2.146985 6.088954 12.467948 3.140519 34 H 3.497008 5.416931 1.961618 8.143546 4.744209 35 H 5.063492 5.866855 3.314897 10.914437 6.006018 36 H 7.350784 8.954465 3.340548 7.705668 8.581741 37 H 7.624217 9.511467 4.075866 5.620152 8.857372 38 H 8.840871 10.899152 5.825711 3.483119 10.017830 39 H 7.088799 9.347451 4.861810 3.484106 8.221073 40 H 5.505213 7.690861 2.492032 5.632029 6.768476 41 H 3.954684 4.918589 4.919573 10.749645 4.542487 42 H 6.462295 5.754307 8.247162 14.916726 6.339140 43 H 6.035840 5.192054 7.413525 14.629956 6.057760 44 H 3.283720 3.899772 3.763666 10.633868 4.107066 45 H 2.618279 4.195339 2.695625 8.930971 3.814373 46 H 5.622664 7.074596 2.924653 9.531946 6.711090 47 H 6.652017 7.841443 3.442836 10.486261 7.718284 48 H 5.880071 6.795566 4.132825 11.228161 6.761240 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439163 1.547846 0.000000 14 C 4.696056 2.528904 1.560222 0.000000 15 C 5.866768 3.896899 2.549975 1.529057 0.000000 16 C 5.365711 2.892097 2.503823 1.499645 2.477762 17 C 7.054232 4.644485 4.772257 3.903893 4.682964 18 C 6.703035 4.263509 4.238443 3.656524 4.326033 19 C 10.730374 8.836026 8.881287 8.881457 9.192111 20 C 7.544394 5.242687 5.249884 4.912727 5.438199 21 C 8.531220 6.309893 6.508876 6.131032 6.725169 22 C 9.485334 7.381077 7.567870 7.321312 7.829437 23 C 9.563969 7.548667 7.585127 7.508337 7.869308 24 C 8.698403 6.686893 6.541534 6.558261 6.809002 25 C 7.652610 5.486722 5.287341 5.200095 5.508807 26 C 3.289512 2.527679 1.516853 2.516187 3.004280 27 C 4.022407 3.635818 2.525820 3.555065 3.568027 28 C 4.602944 4.770995 3.793498 4.696201 4.572143 29 C 4.614747 5.106150 4.334252 5.072557 5.081155 30 C 3.982060 4.384030 3.832056 4.406774 4.702421 31 C 3.266271 3.081949 2.546910 3.134035 3.707948 32 H 3.123128 4.454047 5.119060 6.635896 7.563720 33 H 1.077243 2.824390 3.702183 4.709047 5.898022 34 H 4.704337 2.636352 1.919525 2.479703 3.009572 35 H 4.634529 2.753616 2.157487 1.089612 2.153875 36 H 7.918876 5.584693 5.822004 4.936900 5.688639 37 H 8.707380 6.489310 6.815424 6.306795 7.009193 38 H 10.311608 8.253818 8.534812 8.253655 8.805333 39 H 9.001853 7.131192 6.870191 7.025388 7.144773 40 H 7.110183 4.980078 4.552598 4.566418 4.737473 41 H 4.530850 3.894654 2.722372 3.780401 3.654377 42 H 5.438132 6.153153 5.413603 6.115847 6.037412 43 H 4.437518 5.042203 4.676269 5.095360 5.453648 44 H 2.639337 1.086296 2.183238 2.663895 4.134570 45 H 3.272496 1.087351 2.157226 2.846412 4.213051 46 H 6.183508 4.174979 2.772047 2.157853 1.088361 47 H 6.752563 4.686185 3.498521 2.163478 1.088354 48 H 5.818318 4.236232 2.805391 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715939 6.598199 5.684343 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714135 3.015063 2.496367 3.708436 1.398893 22 C 5.964670 4.392390 3.763910 2.446757 2.417182 23 C 6.305754 5.195478 4.257332 1.427018 2.791367 24 C 5.521170 4.938337 3.753446 2.446555 2.417678 25 C 4.140534 3.761285 2.479084 3.709155 1.398279 26 C 3.835225 6.192011 5.722828 10.258405 6.734904 27 C 4.828150 7.187973 6.530392 10.534597 7.363235 28 C 6.071599 8.466952 7.874992 11.877490 8.739432 29 C 6.522905 8.911622 8.507897 12.899062 9.517992 30 C 5.829130 8.135020 7.910536 12.682447 9.047152 31 C 4.500064 6.781965 6.560209 11.426554 7.714736 32 H 7.059078 8.501027 7.732374 10.104235 8.038258 33 H 5.474203 7.182817 7.017731 11.440541 8.010867 34 H 2.470606 4.214447 3.203803 7.088413 3.802999 35 H 2.117625 4.259869 4.326763 9.774130 5.691204 36 H 3.478434 1.076107 2.207416 6.598726 2.934283 37 H 4.825373 2.718524 2.721963 4.570572 2.155799 38 H 6.851483 5.050293 4.634634 2.667511 3.396655 39 H 6.157527 5.876033 4.619403 2.667716 3.397220 40 H 3.756287 4.032600 2.677010 4.580308 2.144386 41 H 4.848021 7.102751 6.268853 9.801706 6.920719 42 H 7.580100 9.971384 9.579906 13.921388 10.586449 43 H 6.474545 8.684545 8.601583 13.555197 9.809011 44 H 3.044648 4.662563 4.599626 9.535518 5.744059 45 H 2.631683 3.929759 3.455135 7.854406 4.314498 46 H 2.745162 4.782460 4.140529 8.473133 5.014439 47 H 2.699103 4.526536 4.395807 9.382154 5.560851 48 H 3.427872 5.713634 5.374994 10.150564 6.475074 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782773 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015556 9.053928 8.999725 7.885257 6.674641 27 C 8.706742 9.619111 9.369611 8.139332 7.047025 28 C 10.083727 11.000599 10.733168 9.484547 8.413118 29 C 10.820425 11.834054 11.694414 10.505353 9.356628 30 C 10.279601 11.387085 11.407793 10.316704 9.085844 31 C 8.923602 10.050470 10.126591 9.085139 7.826141 32 H 8.965309 9.528986 9.243464 8.345602 7.704811 33 H 8.978246 10.028597 10.214845 9.380532 8.252774 34 H 5.149408 6.027766 5.844304 4.703578 3.518135 35 H 6.802449 8.064190 8.377854 7.511514 6.139680 36 H 2.909871 4.235158 5.267306 5.289004 4.294263 37 H 1.080596 2.125994 3.378671 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399719 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286562 9.087268 8.705628 7.418930 6.424050 42 H 11.894989 12.899957 12.734555 11.526086 10.397072 43 H 10.990436 12.148133 12.253613 11.212489 9.951793 44 H 6.707916 7.877687 8.206727 7.445660 6.197825 45 H 5.310350 6.355915 6.568167 5.796800 4.631021 46 H 6.362804 7.338516 7.212640 6.061688 4.841983 47 H 6.749260 7.894681 8.044679 7.085008 5.784435 48 H 7.780736 8.868355 8.852760 7.736713 6.467170 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390003 2.373276 2.711019 2.385951 1.380404 32 H 5.139034 5.138071 5.713500 6.260381 6.255920 33 H 3.393444 4.306829 4.736412 4.447861 3.557554 34 H 3.181755 3.591552 4.973208 5.854978 5.614919 35 H 2.709641 3.938198 4.876653 4.949765 4.038842 36 H 7.234994 8.256652 9.528896 9.938484 9.113448 37 H 8.326190 9.154263 10.513613 11.135690 10.472663 38 H 10.034526 10.646538 12.028933 12.830324 12.335214 39 H 8.101317 8.173137 9.470044 10.584993 10.536386 40 H 5.845884 6.097984 7.446188 8.444978 8.270406 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140641 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898798 4.197546 5.176109 5.236884 4.263342 45 H 3.443766 4.433339 5.668864 6.124765 5.451778 46 H 3.360048 3.611779 4.716677 5.485288 5.324363 47 H 3.995972 4.611114 5.522660 5.913015 5.448152 48 H 2.664148 3.038904 3.795324 4.214936 3.949907 31 32 33 34 35 31 C 0.000000 32 H 5.718161 0.000000 33 H 2.931709 4.152732 0.000000 34 H 4.416221 5.387802 5.245912 0.000000 35 H 2.804193 7.004723 4.399327 3.488919 0.000000 36 H 7.763593 9.348407 8.016946 5.250811 5.199753 37 H 9.098581 9.413997 9.050753 5.696928 6.828776 38 H 10.984055 10.350197 10.832956 7.057756 8.936615 39 H 9.377571 8.350024 9.753046 4.964111 8.038102 40 H 7.067458 7.169747 7.724861 2.691333 5.585031 41 H 3.358316 5.064833 5.006070 3.154309 4.414027 42 H 3.376734 6.944024 5.221623 6.904316 5.947108 43 H 2.129375 6.934682 3.784779 6.532455 4.530394 44 H 2.971873 5.153341 2.541460 3.533681 2.451238 45 H 4.131010 4.682109 3.705329 2.395317 3.255530 46 H 4.353276 7.438471 6.391715 2.553094 3.054028 47 H 4.500957 8.579770 6.691605 3.837537 2.508616 48 H 3.199583 7.595495 5.774705 3.652747 2.478192 36 37 38 39 40 36 H 0.000000 37 H 2.263706 0.000000 38 H 4.686251 2.449371 0.000000 39 H 6.303972 4.943486 4.291451 0.000000 40 H 4.768678 4.285771 4.942301 2.466037 0.000000 41 H 8.176005 8.844864 10.138393 7.348759 5.423016 42 H 10.993687 12.213696 13.901000 11.567015 9.466498 43 H 9.610211 11.098928 13.062581 11.485928 9.182602 44 H 5.522591 6.719308 8.685084 7.983319 5.777383 45 H 4.826397 5.502872 7.206460 6.318675 4.272433 46 H 5.800078 6.802257 8.358601 6.287249 3.970723 47 H 5.429708 6.936732 8.818390 7.499587 5.132889 48 H 6.718222 8.072456 9.857065 7.990485 5.625064 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517424 0.000000 44 H 4.657503 6.246349 4.715466 0.000000 45 H 4.478289 7.181648 6.118512 1.767102 0.000000 46 H 3.371595 6.436960 6.187941 4.651611 4.331812 47 H 4.720295 6.816464 6.074750 4.766779 4.906348 48 H 3.315853 5.104037 4.705322 4.427658 4.776916 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389122 0.0704131 0.0657429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6405569308 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6007050892 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= 0.000008 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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1665. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2748 2674. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1665. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2271 2076. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 A.U. after 3 cycles NFock= 3 Conv=0.93D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000159 0.000005693 0.000002219 2 9 0.000002900 0.000004213 0.000002021 3 9 -0.000002755 -0.000002391 -0.000001213 4 8 -0.000000992 -0.000001333 -0.000000741 5 7 0.000004926 -0.000001364 0.000000339 6 7 0.000004235 -0.000003635 -0.000001153 7 7 0.000007645 -0.000002856 -0.000000291 8 7 -0.000001522 0.000001202 0.000000551 9 7 -0.000003542 -0.000007462 -0.000003238 10 6 0.000006203 -0.000004723 -0.000000918 11 6 0.000006221 -0.000001269 0.000000432 12 6 0.000003268 0.000000834 0.000000638 13 6 0.000000177 0.000000691 0.000000403 14 6 -0.000001122 0.000003201 0.000000903 15 6 -0.000004023 0.000003342 0.000000767 16 6 -0.000000590 0.000003079 0.000001308 17 6 -0.000000205 0.000003929 0.000001521 18 6 -0.000000909 0.000001819 0.000000161 19 6 -0.000003422 -0.000005755 -0.000002828 20 6 -0.000001638 -0.000000262 -0.000000327 21 6 -0.000000910 -0.000000033 -0.000000181 22 6 -0.000001355 -0.000001952 -0.000000860 23 6 -0.000002503 -0.000004059 -0.000001806 24 6 -0.000003394 -0.000004175 -0.000001952 25 6 -0.000003010 -0.000002280 -0.000001266 26 6 0.000000145 0.000000817 0.000000420 27 6 -0.000001218 -0.000000863 -0.000000528 28 6 -0.000001299 -0.000000707 -0.000000514 29 6 -0.000000080 0.000001004 0.000000444 30 6 0.000001393 0.000002740 0.000001179 31 6 0.000001346 0.000002739 0.000001186 32 1 0.000006569 -0.000006654 -0.000001769 33 1 0.000006747 0.000000967 0.000001136 34 1 -0.000001339 -0.000001219 -0.000000545 35 1 -0.000000141 0.000004782 0.000001787 36 1 0.000000080 0.000004823 0.000001839 37 1 0.000000142 0.000001486 0.000000609 38 1 -0.000000817 -0.000001738 -0.000000765 39 1 -0.000004424 -0.000005775 -0.000002775 40 1 -0.000003491 -0.000002484 -0.000001363 41 1 -0.000002270 -0.000002275 -0.000001132 42 1 -0.000000174 0.000001061 0.000000394 43 1 0.000002436 0.000004138 0.000001902 44 1 0.000004021 0.000002349 0.000001391 45 1 0.000003063 0.000000052 0.000000391 46 1 -0.000005004 0.000001764 0.000000073 47 1 -0.000004986 0.000005019 0.000001333 48 1 -0.000004224 0.000003517 0.000000821 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007645 RMS 0.000002782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000323 RMS 0.000000079 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= -4.50D-11 DEPred=-1.90D-11 R= 2.37D+00 Trust test= 2.37D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-1.30573795D-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: 0.35022 0.64978 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002622 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 0.00000 0.00000 0.00000 0.00000 3.27146 R2 3.23498 -0.00000 -0.00000 -0.00000 -0.00000 3.23498 R3 2.56207 -0.00000 -0.00000 0.00000 -0.00000 2.56207 R4 2.53989 -0.00000 -0.00000 -0.00000 -0.00000 2.53989 R5 2.65512 0.00000 0.00000 -0.00000 0.00000 2.65512 R6 1.83791 0.00000 0.00000 -0.00000 0.00000 1.83791 R7 2.54863 -0.00000 -0.00000 -0.00000 -0.00000 2.54863 R8 2.53712 -0.00000 -0.00000 0.00000 -0.00000 2.53712 R9 2.72579 -0.00000 -0.00000 -0.00000 -0.00000 2.72579 R10 2.49241 -0.00000 0.00000 -0.00000 0.00000 2.49241 R11 2.56234 -0.00000 -0.00000 -0.00000 -0.00000 2.56234 R12 2.49187 0.00000 0.00000 0.00000 0.00000 2.49187 R13 2.45953 -0.00000 -0.00000 -0.00000 -0.00000 2.45953 R14 2.60092 -0.00000 0.00000 -0.00000 0.00000 2.60092 R15 2.19096 0.00000 0.00000 0.00000 0.00000 2.19096 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92501 0.00000 0.00000 -0.00000 0.00000 2.92501 R19 2.05280 0.00000 -0.00000 0.00000 0.00000 2.05280 R20 2.05480 -0.00000 -0.00000 -0.00000 -0.00000 2.05480 R21 2.94839 -0.00000 -0.00000 0.00000 -0.00000 2.94839 R22 2.86644 -0.00000 -0.00000 0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05907 0.00000 0.00000 0.00000 0.00000 2.05907 R26 2.05670 0.00000 0.00000 0.00000 0.00000 2.05670 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 -0.00000 0.00000 -0.00000 2.05700 R29 2.58397 0.00000 -0.00000 0.00000 0.00000 2.58397 R30 2.03355 -0.00000 -0.00000 0.00000 -0.00000 2.03355 R31 2.77040 -0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69667 -0.00000 0.00000 -0.00000 -0.00000 2.69667 R33 2.64352 -0.00000 0.00000 0.00000 0.00000 2.64352 R34 2.64236 -0.00000 -0.00000 -0.00000 -0.00000 2.64236 R35 2.60987 0.00000 -0.00000 0.00000 -0.00000 2.60987 R36 2.04203 -0.00000 -0.00000 0.00000 -0.00000 2.04203 R37 2.64321 -0.00000 0.00000 -0.00000 0.00000 2.64321 R38 2.04119 -0.00000 -0.00000 0.00000 -0.00000 2.04119 R39 2.64087 -0.00000 -0.00000 -0.00000 -0.00000 2.64087 R40 2.61221 0.00000 0.00000 -0.00000 0.00000 2.61221 R41 2.04143 -0.00000 -0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 -0.00000 -0.00000 -0.00000 2.04024 R43 2.62874 0.00000 -0.00000 0.00000 -0.00000 2.62874 R44 2.62672 0.00000 -0.00000 0.00000 0.00000 2.62672 R45 2.61242 -0.00000 0.00000 -0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 -0.00000 0.00000 2.03736 R47 2.61186 -0.00000 -0.00000 0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 0.00000 2.04020 R50 2.60859 0.00000 -0.00000 0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 -0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 -0.00000 -0.00000 -0.00000 -0.00000 1.56208 A2 1.85433 -0.00000 -0.00000 -0.00000 -0.00000 1.85433 A3 1.91575 -0.00000 -0.00000 -0.00000 -0.00000 1.91575 A4 2.12737 -0.00000 -0.00000 0.00000 -0.00000 2.12737 A5 2.23743 0.00000 0.00000 -0.00000 0.00000 2.23743 A6 1.78478 0.00000 0.00000 0.00000 0.00000 1.78478 A7 1.78531 -0.00000 -0.00000 -0.00000 -0.00000 1.78531 A8 1.95806 -0.00000 0.00000 -0.00000 0.00000 1.95806 A9 2.01154 -0.00000 -0.00000 -0.00000 -0.00000 2.01154 A10 2.12122 0.00000 -0.00000 0.00000 -0.00000 2.12122 A11 2.15040 0.00000 0.00000 -0.00000 0.00000 2.15040 A12 1.92736 -0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13894 0.00000 0.00000 -0.00000 0.00000 2.13894 A14 2.21680 -0.00000 -0.00000 -0.00000 -0.00000 2.21680 A15 1.97138 -0.00000 -0.00000 -0.00000 -0.00000 1.97138 A16 1.87805 0.00000 -0.00000 0.00000 -0.00000 1.87805 A17 1.88557 0.00000 0.00000 0.00000 0.00000 1.88557 A18 1.93271 0.00000 -0.00000 -0.00000 -0.00000 1.93271 A19 1.89600 0.00000 0.00000 -0.00000 0.00000 1.89600 A20 1.89846 -0.00000 -0.00000 0.00000 -0.00000 1.89845 A21 1.91363 -0.00000 0.00000 0.00000 0.00000 1.91363 A22 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A23 1.86737 0.00000 -0.00000 0.00000 -0.00000 1.86737 A24 1.90082 0.00000 0.00000 0.00000 0.00000 1.90082 A25 1.93953 -0.00000 -0.00000 0.00000 -0.00000 1.93953 A26 1.91474 -0.00000 -0.00000 -0.00000 -0.00000 1.91474 A27 1.94185 -0.00000 0.00000 -0.00000 0.00000 1.94185 A28 1.91654 0.00000 0.00000 -0.00000 0.00000 1.91654 A29 1.87956 0.00000 0.00000 -0.00000 0.00000 1.87956 A30 1.91611 -0.00000 -0.00000 0.00000 -0.00000 1.91611 A31 1.91165 0.00000 -0.00000 0.00000 -0.00000 1.91165 A32 1.89729 -0.00000 -0.00000 0.00000 -0.00000 1.89729 A33 1.91840 -0.00000 -0.00000 -0.00000 -0.00000 1.91840 A34 1.92619 -0.00000 0.00000 0.00000 0.00000 1.92619 A35 1.92875 -0.00000 -0.00000 0.00000 -0.00000 1.92875 A36 1.89860 0.00000 0.00000 -0.00000 0.00000 1.89860 A37 1.89715 0.00000 0.00000 -0.00000 0.00000 1.89715 A38 1.89412 0.00000 -0.00000 -0.00000 -0.00000 1.89412 A39 1.98586 0.00000 -0.00000 0.00000 -0.00000 1.98586 A40 2.15092 -0.00000 -0.00000 -0.00000 -0.00000 2.15092 A41 2.14637 0.00000 0.00000 0.00000 0.00000 2.14637 A42 1.92942 0.00000 0.00000 0.00000 0.00000 1.92942 A43 2.10526 -0.00000 -0.00000 0.00000 -0.00000 2.10526 A44 2.24838 0.00000 0.00000 -0.00000 0.00000 2.24839 A45 1.98930 0.00000 -0.00000 0.00000 -0.00000 1.98930 A46 2.08563 -0.00000 0.00000 0.00000 0.00000 2.08563 A47 2.20822 -0.00000 0.00000 -0.00000 -0.00000 2.20822 A48 2.11560 0.00000 0.00000 -0.00000 0.00000 2.11560 A49 2.09200 -0.00000 0.00000 0.00000 0.00000 2.09200 A50 2.07558 -0.00000 -0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 0.00000 0.00000 -0.00000 0.00000 2.10834 A52 2.09869 0.00000 0.00000 0.00000 0.00000 2.09869 A53 2.07607 -0.00000 -0.00000 0.00000 -0.00000 2.07607 A54 2.08995 -0.00000 0.00000 -0.00000 0.00000 2.08995 A55 2.09985 -0.00000 -0.00000 -0.00000 -0.00000 2.09985 A56 2.09336 0.00000 -0.00000 0.00000 -0.00000 2.09336 A57 2.09376 0.00000 0.00000 -0.00000 0.00000 2.09376 A58 2.09498 0.00000 0.00000 -0.00000 0.00000 2.09498 A59 2.09444 -0.00000 -0.00000 0.00000 -0.00000 2.09444 A60 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A61 2.09333 -0.00000 0.00000 0.00000 0.00000 2.09333 A62 2.10009 -0.00000 -0.00000 -0.00000 -0.00000 2.10009 A63 2.10828 0.00000 0.00000 -0.00000 0.00000 2.10828 A64 2.08217 -0.00000 0.00000 -0.00000 0.00000 2.08217 A65 2.09272 -0.00000 -0.00000 0.00000 -0.00000 2.09272 A66 2.10367 0.00000 -0.00000 -0.00000 -0.00000 2.10367 A67 2.13468 -0.00000 -0.00000 0.00000 -0.00000 2.13468 A68 2.04482 0.00000 0.00000 0.00000 0.00000 2.04482 A69 2.08939 -0.00000 0.00000 -0.00000 -0.00000 2.08939 A70 2.09042 0.00000 0.00000 -0.00000 0.00000 2.09042 A71 2.10338 0.00000 -0.00000 0.00000 -0.00000 2.10338 A72 2.06839 -0.00000 -0.00000 0.00000 -0.00000 2.06839 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0.00095 0.00000 0.00000 -0.00000 0.00000 0.00095 D98 -3.13370 -0.00000 0.00000 -0.00000 0.00000 -3.13370 D99 3.14001 0.00000 0.00000 0.00000 0.00000 3.14001 D100 0.00536 -0.00000 0.00000 0.00000 0.00000 0.00536 D101 3.13376 -0.00000 -0.00000 0.00000 -0.00000 3.13376 D102 -0.00917 -0.00000 -0.00000 0.00000 -0.00000 -0.00917 D103 -0.00150 -0.00000 0.00000 -0.00000 0.00000 -0.00150 D104 3.13875 0.00000 0.00000 -0.00000 0.00000 3.13876 D105 0.02865 0.00000 -0.00000 -0.00000 -0.00000 0.02865 D106 -3.13394 0.00000 0.00000 -0.00000 0.00000 -3.13394 D107 -3.11940 -0.00000 -0.00000 0.00000 -0.00000 -3.11940 D108 0.00120 -0.00000 0.00000 0.00000 0.00000 0.00120 D109 3.14133 0.00000 0.00000 -0.00000 0.00000 3.14133 D110 -0.00129 0.00000 -0.00000 0.00000 -0.00000 -0.00129 D111 0.00109 -0.00000 -0.00000 0.00000 -0.00000 0.00109 D112 -3.14153 -0.00000 -0.00000 0.00000 -0.00000 -3.14153 D113 -3.13827 -0.00000 -0.00000 0.00000 -0.00000 -3.13827 D114 -0.00100 -0.00000 -0.00000 0.00000 -0.00000 -0.00100 D115 0.00435 0.00000 0.00000 -0.00000 0.00000 0.00435 D116 -3.14157 0.00000 0.00000 -0.00000 0.00000 -3.14157 D117 -0.00453 -0.00000 -0.00000 0.00000 -0.00000 -0.00453 D118 3.13423 0.00000 -0.00000 -0.00000 -0.00000 3.13423 D119 3.14144 -0.00000 -0.00000 0.00000 -0.00000 3.14144 D120 -0.00298 -0.00000 0.00000 -0.00000 0.00000 -0.00298 D121 3.12265 0.00000 0.00000 -0.00000 0.00000 3.12265 D122 0.00187 0.00000 0.00000 -0.00000 0.00000 0.00187 D123 -0.01617 0.00000 0.00000 -0.00000 0.00000 -0.01617 D124 -3.13695 -0.00000 -0.00000 0.00000 -0.00000 -3.13695 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-3.789369D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902572 8.103137 6.706889 2 9 0 -1.698131 11.030780 3.033324 3 9 0 2.321040 9.169913 -0.074343 4 8 0 1.177342 8.315335 4.492182 5 7 0 1.079681 11.286611 4.980817 6 7 0 2.365404 11.070300 5.325861 7 7 0 2.158773 13.024912 4.211948 8 7 0 -0.480472 7.326292 6.511771 9 7 0 3.576959 4.014979 12.028682 10 6 0 2.968357 12.140010 4.844467 11 6 0 0.977442 12.448234 4.315450 12 6 0 0.046920 10.313778 5.240815 13 6 0 0.063491 9.133606 4.239441 14 6 0 -1.258093 8.319206 4.395839 15 6 0 -1.262413 7.089523 3.487062 16 6 0 -1.427849 7.895334 5.824283 17 6 0 -2.170520 7.374849 8.072256 18 6 0 -0.877187 7.027851 7.795470 19 6 0 2.820682 4.525145 11.313139 20 6 0 0.069111 6.385340 8.712504 21 6 0 -0.209307 6.270895 10.078626 22 6 0 0.686412 5.659982 10.934118 23 6 0 1.889788 5.153217 10.432604 24 6 0 2.181297 5.264742 9.070414 25 6 0 1.275655 5.875396 8.223228 26 6 0 0.192687 9.629689 2.811837 27 6 0 1.221287 9.171728 1.994932 28 6 0 1.317602 9.628084 0.693553 29 6 0 0.423880 10.533475 0.153340 30 6 0 -0.604499 11.000364 0.960165 31 6 0 -0.698083 10.542391 2.259018 32 1 0 4.029025 12.289376 4.960843 33 1 0 0.037756 12.824087 3.946425 34 1 0 0.992100 7.854240 5.328240 35 1 0 -2.085126 8.974997 4.125268 36 1 0 -2.727358 7.232198 8.981976 37 1 0 -1.127458 6.672803 10.482548 38 1 0 0.464584 5.578179 11.988075 39 1 0 3.110563 4.872110 8.684015 40 1 0 1.494812 5.956516 7.169172 41 1 0 1.937703 8.464920 2.381620 42 1 0 0.534342 10.864937 -0.868189 43 1 0 -1.329096 11.713546 0.596352 44 1 0 -0.907549 10.831503 5.209367 45 1 0 0.199103 9.920985 6.243255 46 1 0 -0.411945 6.452176 3.721629 47 1 0 -2.177905 6.517995 3.627582 48 1 0 -1.197594 7.387350 2.442088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849417 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647112 4.215477 4.784506 0.000000 5 N 5.382580 3.402120 5.619255 3.012770 0.000000 6 N 6.201843 4.665790 5.725002 3.113895 1.348677 7 N 7.487710 4.499047 5.767117 4.818905 2.185701 8 N 2.551103 5.225467 7.390826 2.793795 4.523497 9 N 9.328389 12.568392 13.214911 9.002781 10.430025 10 C 7.364290 5.127059 5.782317 4.237921 2.077012 11 C 6.297091 3.288117 5.641182 4.141503 1.342585 12 C 3.966838 2.903843 5.893297 2.414969 1.442428 13 C 3.993456 2.856098 4.868940 1.405029 2.493534 14 C 2.844635 3.066384 5.789337 2.437343 3.822680 15 C 3.752975 3.991144 5.463768 2.909517 5.033117 16 C 1.731180 4.206367 7.104401 2.955996 4.301151 17 C 1.711879 6.243382 9.474357 4.990954 5.951696 18 C 2.538391 6.274983 8.760767 4.097611 5.467051 19 C 8.171609 11.458546 12.308463 7.974432 9.425858 20 C 3.975452 7.546942 9.488610 4.771182 6.242532 21 C 4.688219 8.631881 10.857704 6.108264 7.266812 22 C 6.059643 9.846525 11.669526 6.985016 8.200939 23 C 6.749051 10.107831 11.256810 6.767214 8.246016 24 C 6.283984 9.205629 9.944670 5.592339 7.362151 25 C 4.971890 7.896612 8.988679 4.459111 6.311330 26 C 5.204077 2.363748 3.615427 2.349602 2.869952 27 C 6.352215 3.613493 2.343365 2.640378 3.661734 28 C 7.503035 4.066538 1.344051 4.021512 4.603037 29 C 7.740855 3.611725 2.347415 4.930862 4.929689 30 C 6.833732 2.344130 3.602713 4.781159 4.368530 31 C 5.531120 1.355791 4.055043 3.669335 3.335041 32 H 8.283737 6.172496 6.164524 4.913729 3.115215 33 H 6.209111 2.657632 5.893466 4.682451 2.125890 34 H 4.138972 4.753355 5.717078 0.972583 3.451021 35 H 2.844842 2.359735 6.090076 3.348653 4.011425 36 H 2.442387 7.132670 10.547889 6.047984 6.851356 37 H 4.410497 8.649194 11.383130 6.625293 7.511839 38 H 6.753079 10.704940 12.721985 8.011770 9.059040 39 H 7.106782 9.642772 9.787915 5.758872 7.680103 40 H 4.915148 7.283425 7.967250 3.582051 5.776777 41 H 6.501315 4.497515 2.583741 2.248332 3.931154 42 H 8.764800 4.498138 2.587584 5.970553 5.889489 43 H 7.269769 2.557575 4.499266 5.745220 5.020759 44 H 3.696845 2.323766 6.411104 3.345478 2.051449 45 H 3.624902 3.890347 6.706622 2.569303 2.057693 46 H 4.223822 4.805377 5.409686 2.567284 5.213662 47 H 3.538354 4.576959 6.401361 3.903287 5.931510 48 H 4.648422 3.724873 4.678754 3.271752 5.180286 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850050 6.687979 0.000000 9 N 9.806795 12.012138 7.606829 0.000000 10 C 1.318929 1.355934 6.151927 10.862756 0.000000 11 C 2.201379 1.318640 5.760523 11.720547 2.082932 12 C 2.440272 3.587302 3.289155 9.910156 3.467998 13 C 3.198421 4.419640 2.953940 9.960776 4.224070 14 C 4.643618 5.818286 2.463278 10.008216 5.715128 15 C 5.691118 6.889036 3.133107 10.287450 6.726767 16 C 4.971679 6.463439 1.301527 8.865654 6.189018 17 C 6.463254 8.097405 2.300812 7.744388 7.715792 18 C 5.740623 7.617311 1.376348 6.843749 7.044913 19 C 8.882220 11.095543 6.465073 1.159408 9.992582 20 C 6.220222 8.288884 2.455740 5.377792 7.515555 21 C 7.228568 9.254321 3.729591 4.819511 8.481774 22 C 7.971392 10.079564 4.867788 3.501338 9.180517 23 C 7.830511 10.036558 5.070830 2.586425 9.011430 24 C 6.910866 9.155623 4.228671 3.501590 8.108477 25 C 6.047256 8.245352 2.849240 4.820646 7.316191 26 C 3.621654 4.165734 4.410021 11.310548 4.258831 27 C 4.001084 4.543244 5.167538 11.524643 4.470213 28 C 4.963482 4.962369 6.510221 12.848999 5.124924 29 C 5.550917 5.068472 7.178685 13.908862 5.573329 30 C 5.280580 4.723194 6.658417 13.740170 5.399250 31 C 4.366826 4.258928 5.336343 12.503177 4.762323 32 H 2.094521 2.144691 6.882814 10.891481 1.077437 33 H 3.224369 2.146985 6.088950 12.467928 3.140519 34 H 3.497001 5.416925 1.961617 8.143546 4.744202 35 H 5.063490 5.866856 3.314896 10.914437 6.006017 36 H 7.350811 8.954494 3.340548 7.705669 8.581769 37 H 7.624269 9.511520 4.075869 5.620152 8.857427 38 H 8.840905 10.899186 5.825713 3.483120 10.017866 39 H 7.088725 9.347377 4.861809 3.484106 8.220993 40 H 5.505135 7.690789 2.492030 5.632028 6.768396 41 H 3.954680 4.918588 4.919572 10.749648 4.542484 42 H 6.462293 5.754308 8.247161 14.916726 6.339139 43 H 6.035839 5.192056 7.413524 14.629951 6.057760 44 H 3.283720 3.899772 3.763662 10.633855 4.107066 45 H 2.618281 4.195339 2.695617 8.930956 3.814374 46 H 5.622660 7.074593 2.924666 9.531968 6.711086 47 H 6.652014 7.841443 3.442844 10.486278 7.718282 48 H 5.880070 6.795565 4.132833 11.228180 6.761239 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439163 1.547847 0.000000 14 C 4.696057 2.528905 1.560222 0.000000 15 C 5.866768 3.896899 2.549975 1.529058 0.000000 16 C 5.365715 2.892101 2.503824 1.499645 2.477762 17 C 7.054254 4.644503 4.772264 3.903892 4.682956 18 C 6.703040 4.263514 4.238445 3.656525 4.326036 19 C 10.730355 8.836014 8.881284 8.881460 9.192126 20 C 7.544391 5.242685 5.249885 4.912729 5.438206 21 C 8.531242 6.309911 6.508887 6.131035 6.725170 22 C 9.485348 7.381089 7.567879 7.321315 7.829441 23 C 9.563955 7.548658 7.585125 7.508340 7.869321 24 C 8.698362 6.686865 6.541521 6.558262 6.809023 25 C 7.652572 5.486694 5.287327 5.200095 5.508827 26 C 3.289513 2.527679 1.516853 2.516186 3.004278 27 C 4.022407 3.635818 2.525820 3.555064 3.568024 28 C 4.602944 4.770995 3.793498 4.696199 4.572140 29 C 4.614748 5.106150 4.334252 5.072556 5.081151 30 C 3.982061 4.384029 3.832056 4.406773 4.702418 31 C 3.266273 3.081948 2.546910 3.134034 3.707945 32 H 3.123128 4.454047 5.119058 6.635894 7.563717 33 H 1.077244 2.824390 3.702185 4.709050 5.898024 34 H 4.704333 2.636349 1.919525 2.479704 3.009578 35 H 4.634530 2.753615 2.157486 1.089612 2.153875 36 H 7.918904 5.584715 5.822012 4.936899 5.688629 37 H 8.707428 6.489347 6.815445 6.306801 7.009187 38 H 10.311637 8.253839 8.534826 8.253659 8.805334 39 H 9.001790 7.131149 6.870169 7.025388 7.144800 40 H 7.110120 4.980029 4.552571 4.566417 4.737503 41 H 4.530850 3.894654 2.722372 3.780400 3.654375 42 H 5.438133 6.153153 5.413603 6.115846 6.037408 43 H 4.437519 5.042202 4.676269 5.095359 5.453644 44 H 2.639337 1.086296 2.183238 2.663896 4.134571 45 H 3.272496 1.087351 2.157227 2.846412 4.213053 46 H 6.183505 4.174980 2.772046 2.157853 1.088361 47 H 6.752564 4.686186 3.498521 2.163478 1.088354 48 H 5.818317 4.236232 2.805392 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715940 6.598199 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714136 3.015061 2.496367 3.708435 1.398893 22 C 5.964672 4.392389 3.763910 2.446757 2.417182 23 C 6.305755 5.195478 4.257333 1.427017 2.791368 24 C 5.521170 4.938338 3.753447 2.446555 2.417678 25 C 4.140534 3.761287 2.479084 3.709155 1.398279 26 C 3.835225 6.192016 5.722830 10.258404 6.734905 27 C 4.828150 7.187976 6.530394 10.534599 7.363236 28 C 6.071599 8.466955 7.874994 11.877493 8.739433 29 C 6.522905 8.911626 8.507898 12.899062 9.517993 30 C 5.829130 8.135025 7.910538 12.682445 9.047152 31 C 4.500065 6.781972 6.560211 11.426551 7.714736 32 H 7.059079 8.501049 7.732378 10.104209 8.038254 33 H 5.474208 7.182838 7.017736 11.440524 8.010865 34 H 2.470607 4.214452 3.203806 7.088413 3.803001 35 H 2.117625 4.259869 4.326763 9.774130 5.691204 36 H 3.478433 1.076107 2.207416 6.598727 2.934284 37 H 4.825376 2.718521 2.721964 4.570572 2.155799 38 H 6.851484 5.050290 4.634634 2.667511 3.396655 39 H 6.157527 5.876036 4.619403 2.667716 3.397220 40 H 3.756287 4.032604 2.677011 4.580307 2.144386 41 H 4.848020 7.102753 6.268855 9.801710 6.920722 42 H 7.580100 9.971387 9.579908 13.921389 10.586450 43 H 6.474546 8.684551 8.601584 13.555194 9.809011 44 H 3.044654 4.662584 4.599632 9.535507 5.744058 45 H 2.631686 3.929780 3.455141 7.854393 4.314496 46 H 2.745163 4.782455 4.140535 8.473155 5.014451 47 H 2.699101 4.526520 4.395806 9.382170 5.560856 48 H 3.427872 5.713627 5.374997 10.150581 6.475082 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421629 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015567 9.053937 8.999725 7.885246 6.674630 27 C 8.706753 9.619121 9.369613 8.139324 7.047016 28 C 10.083737 11.000609 10.733170 9.484541 8.413110 29 C 10.820435 11.834062 11.694415 10.505345 9.356619 30 C 10.279610 11.387092 11.407792 10.316693 9.085833 31 C 8.923612 10.050478 10.126588 9.085127 7.826129 32 H 8.965337 9.529005 9.243445 8.345546 7.704760 33 H 8.978266 10.028610 10.214832 9.380497 8.252741 34 H 5.149420 6.027775 5.844305 4.703568 3.518122 35 H 6.802451 8.064191 8.377854 7.511513 6.139678 36 H 2.909867 4.235156 5.267307 5.289007 4.294266 37 H 1.080595 2.125993 3.378670 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399719 3.862673 39 H 3.863039 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286573 9.087278 8.705632 7.418924 6.424043 42 H 11.894999 12.899966 12.734556 11.526078 10.397064 43 H 10.990446 12.148140 12.253611 11.212477 9.951782 44 H 6.707934 7.877697 8.206719 7.445635 6.197801 45 H 5.310370 6.355927 6.568156 5.796768 4.630988 46 H 6.362809 7.338526 7.212660 6.061717 4.842011 47 H 6.749252 7.894680 8.044692 7.085034 5.784460 48 H 7.780738 8.868362 8.852775 7.736735 6.467190 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390003 2.373276 2.711019 2.385951 1.380404 32 H 5.139032 5.138068 5.713497 6.260379 6.255919 33 H 3.393446 4.306831 4.736414 4.447864 3.557557 34 H 3.181755 3.591552 4.973208 5.854978 5.614919 35 H 2.709641 3.938198 4.876653 4.949766 4.038842 36 H 7.235001 8.256655 9.528899 9.938488 9.113455 37 H 8.326210 9.154281 10.513631 11.135708 10.472681 38 H 10.034540 10.646553 12.028948 12.830338 12.335227 39 H 8.101298 8.173121 9.470030 10.584977 10.536368 40 H 5.845861 6.097964 7.446170 8.444960 8.270386 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898797 4.197545 5.176107 5.236882 4.263340 45 H 3.443766 4.433339 5.668864 6.124765 5.451778 46 H 3.360043 3.611772 4.716669 5.485280 5.324357 47 H 3.995971 4.611112 5.522658 5.913013 5.448151 48 H 2.664147 3.038905 3.795323 4.214932 3.949902 31 32 33 34 35 31 C 0.000000 32 H 5.718161 0.000000 33 H 2.931713 4.152732 0.000000 34 H 4.416221 5.387794 5.245910 0.000000 35 H 2.804194 7.004722 4.399330 3.488919 0.000000 36 H 7.763601 9.348436 8.016973 5.250818 5.199752 37 H 9.098600 9.414055 9.050797 5.696948 6.828780 38 H 10.984068 10.350236 10.832982 7.057770 8.936617 39 H 9.377551 8.349935 9.752991 4.964092 8.038099 40 H 7.067436 7.169663 7.724807 2.691302 5.585028 41 H 3.358316 5.064828 5.006072 3.154309 4.414027 42 H 3.376734 6.944022 5.221626 6.904316 5.947109 43 H 2.129375 6.934683 3.784782 6.532454 4.530395 44 H 2.971872 5.153341 2.541460 3.533680 2.451238 45 H 4.131009 4.682110 3.705329 2.395315 3.255529 46 H 4.353271 7.438465 6.391715 2.553102 3.054028 47 H 4.500956 8.579767 6.691608 3.837541 2.508617 48 H 3.199580 7.595494 5.774706 3.652755 2.478191 36 37 38 39 40 36 H 0.000000 37 H 2.263696 0.000000 38 H 4.686246 2.449370 0.000000 39 H 6.303976 4.943485 4.291451 0.000000 40 H 4.768684 4.285771 4.942301 2.466036 0.000000 41 H 8.176007 8.844882 10.138409 7.348746 5.422997 42 H 10.993690 12.213714 13.901014 11.567000 9.466482 43 H 9.610218 11.098947 13.062594 11.485909 9.182582 44 H 5.522615 6.719344 8.685105 7.983280 5.777341 45 H 4.826421 5.502913 7.206483 6.318627 4.272377 46 H 5.800071 6.802255 8.358607 6.287285 3.970763 47 H 5.429689 6.936712 8.818381 7.499623 5.132930 48 H 6.718212 8.072453 9.857068 7.990513 5.625092 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657502 6.246347 4.715465 0.000000 45 H 4.478290 7.181648 6.118512 1.767101 0.000000 46 H 3.371588 6.436952 6.187934 4.651612 4.331815 47 H 4.720293 6.816462 6.074749 4.766781 4.906349 48 H 3.315856 5.104033 4.705316 4.427657 4.776918 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389120 0.0704132 0.0657428 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6404141731 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6005623355 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= -0.000005 -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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1665. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1363 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1665. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2750 394. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000200 0.000005641 0.000002165 2 9 0.000002876 0.000004275 0.000001997 3 9 -0.000002699 -0.000002396 -0.000001272 4 8 -0.000001077 -0.000001320 -0.000000627 5 7 0.000004656 -0.000001143 0.000000029 6 7 0.000004708 -0.000003750 -0.000000795 7 7 0.000007223 -0.000003120 -0.000000267 8 7 -0.000001449 0.000001253 0.000000247 9 7 -0.000003594 -0.000007459 -0.000003268 10 6 0.000006223 -0.000004686 -0.000001032 11 6 0.000006410 -0.000000827 0.000000385 12 6 0.000003068 0.000000501 0.000000608 13 6 0.000000267 0.000000794 0.000000283 14 6 -0.000001135 0.000003148 0.000001115 15 6 -0.000004028 0.000003375 0.000000799 16 6 -0.000000996 0.000003212 0.000000997 17 6 -0.000000255 0.000004016 0.000001510 18 6 -0.000001133 0.000001659 0.000000662 19 6 -0.000003303 -0.000005803 -0.000002758 20 6 -0.000001641 -0.000000235 -0.000000307 21 6 -0.000000846 -0.000000050 -0.000000091 22 6 -0.000001330 -0.000001891 -0.000000914 23 6 -0.000002663 -0.000003987 -0.000001821 24 6 -0.000003434 -0.000004226 -0.000001985 25 6 -0.000002879 -0.000002375 -0.000001249 26 6 0.000000156 0.000000877 0.000000320 27 6 -0.000001300 -0.000000819 -0.000000447 28 6 -0.000001351 -0.000000728 -0.000000410 29 6 -0.000000056 0.000001038 0.000000377 30 6 0.000001348 0.000002738 0.000001246 31 6 0.000001511 0.000002557 0.000001197 32 1 0.000006551 -0.000006662 -0.000001749 33 1 0.000006872 0.000000853 0.000001206 34 1 -0.000001301 -0.000001181 -0.000000616 35 1 -0.000000100 0.000004720 0.000001822 36 1 0.000000123 0.000004817 0.000001873 37 1 0.000000151 0.000001569 0.000000615 38 1 -0.000000790 -0.000001690 -0.000000777 39 1 -0.000004441 -0.000005827 -0.000002791 40 1 -0.000003505 -0.000002524 -0.000001427 41 1 -0.000002279 -0.000002237 -0.000001148 42 1 -0.000000171 0.000001065 0.000000382 43 1 0.000002410 0.000004152 0.000001887 44 1 0.000004074 0.000002336 0.000001401 45 1 0.000003124 0.000000079 0.000000423 46 1 -0.000005024 0.000001759 0.000000055 47 1 -0.000004960 0.000005021 0.000001317 48 1 -0.000004211 0.000003483 0.000000837 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007459 RMS 0.000002782 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 0.000000035 Search for a local minimum. Step number 212 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 212 DE= 2.96D-11 DEPred=-3.79D-11 R=-7.80D-01 Trust test=-7.80D-01 RLast= 7.01D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-2.61843366D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18302825D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003392 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 -0.00000 0.00000 -0.00000 -0.00000 3.27146 R2 3.23498 0.00000 0.00000 0.00000 0.00000 3.23498 R3 2.56207 0.00000 0.00000 0.00000 0.00000 2.56207 R4 2.53989 0.00000 0.00000 0.00000 0.00000 2.53989 R5 2.65512 0.00000 0.00000 -0.00000 -0.00000 2.65512 R6 1.83791 -0.00000 0.00000 0.00000 0.00000 1.83791 R7 2.54863 0.00000 0.00000 0.00000 0.00000 2.54863 R8 2.53712 -0.00000 0.00000 0.00000 0.00000 2.53712 R9 2.72579 0.00000 0.00000 0.00000 0.00000 2.72579 R10 2.49241 0.00000 0.00000 -0.00000 -0.00000 2.49241 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49187 -0.00000 0.00000 -0.00000 -0.00000 2.49187 R13 2.45953 0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60092 0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19096 0.00000 0.00000 -0.00000 -0.00000 2.19096 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92501 0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05480 0.00000 0.00000 0.00000 0.00000 2.05480 R21 2.94839 0.00000 0.00000 0.00000 0.00000 2.94839 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 -0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05907 -0.00000 0.00000 -0.00000 -0.00000 2.05907 R26 2.05670 0.00000 0.00000 -0.00000 -0.00000 2.05670 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58397 -0.00000 0.00000 -0.00000 -0.00000 2.58397 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69667 -0.00000 0.00000 -0.00000 -0.00000 2.69667 R33 2.64352 -0.00000 0.00000 -0.00000 -0.00000 2.64352 R34 2.64236 0.00000 0.00000 0.00000 0.00000 2.64236 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64087 -0.00000 0.00000 0.00000 0.00000 2.64087 R40 2.61221 -0.00000 0.00000 -0.00000 -0.00000 2.61221 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62874 -0.00000 0.00000 -0.00000 -0.00000 2.62874 R44 2.62672 -0.00000 0.00000 -0.00000 -0.00000 2.62672 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85433 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.318662D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902558 8.103167 6.706898 2 9 0 -1.698139 11.030766 3.033313 3 9 0 2.321062 9.169924 -0.074331 4 8 0 1.177348 8.315346 4.492190 5 7 0 1.079662 11.286623 4.980819 6 7 0 2.365384 11.070326 5.325874 7 7 0 2.158742 13.024931 4.211952 8 7 0 -0.480471 7.326283 6.511768 9 7 0 3.576948 4.014939 12.028666 10 6 0 2.968331 12.140039 4.844480 11 6 0 0.977416 12.448243 4.315448 12 6 0 0.046907 10.313781 5.240813 13 6 0 0.063492 9.133608 4.239442 14 6 0 -1.258087 8.319199 4.395837 15 6 0 -1.262393 7.089512 3.487065 16 6 0 -1.427845 7.895334 5.824282 17 6 0 -2.170507 7.374879 8.072266 18 6 0 -0.877181 7.027859 7.795471 19 6 0 2.820673 4.525114 11.313126 20 6 0 0.069114 6.385339 8.712503 21 6 0 -0.209279 6.270940 10.078633 22 6 0 0.686436 5.660017 10.934122 23 6 0 1.889783 5.153196 10.432595 24 6 0 2.181268 5.264676 9.070396 25 6 0 1.275630 5.875341 8.223214 26 6 0 0.192691 9.629689 2.811838 27 6 0 1.221299 9.171735 1.994938 28 6 0 1.317616 9.628089 0.693559 29 6 0 0.423890 10.533472 0.153340 30 6 0 -0.604497 11.000354 0.960159 31 6 0 -0.698083 10.542383 2.259012 32 1 0 4.028996 12.289415 4.960863 33 1 0 0.037730 12.824085 3.946414 34 1 0 0.992103 7.854245 5.328245 35 1 0 -2.085123 8.974983 4.125259 36 1 0 -2.727339 7.232242 8.981990 37 1 0 -1.127407 6.672894 10.482565 38 1 0 0.464629 5.578250 11.988086 39 1 0 3.110511 4.872001 8.683987 40 1 0 1.494766 5.956426 7.169150 41 1 0 1.937718 8.464933 2.381631 42 1 0 0.534354 10.864933 -0.868189 43 1 0 -1.329098 11.713530 0.596341 44 1 0 -0.907566 10.831498 5.209361 45 1 0 0.199090 9.920991 6.243255 46 1 0 -0.411924 6.452170 3.721641 47 1 0 -2.177883 6.517979 3.627580 48 1 0 -1.197567 7.387334 2.442091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849400 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647104 4.215477 4.784507 0.000000 5 N 5.382547 3.402120 5.619256 3.012771 0.000000 6 N 6.201811 4.665792 5.725007 3.113899 1.348677 7 N 7.487675 4.499046 5.767117 4.818906 2.185700 8 N 2.551103 5.225471 7.390825 2.793797 4.523506 9 N 9.328388 12.568402 13.214903 9.002780 10.430051 10 C 7.364256 5.127060 5.782321 4.237924 2.077012 11 C 6.297056 3.288116 5.641181 4.141503 1.342585 12 C 3.966808 2.903844 5.893297 2.414969 1.442428 13 C 3.993444 2.856099 4.868940 1.405029 2.493534 14 C 2.844636 3.066384 5.789339 2.437343 3.822680 15 C 3.752993 3.991146 5.463773 2.909516 5.033117 16 C 1.731179 4.206364 7.104402 2.955995 4.301147 17 C 1.711879 6.243371 9.474356 4.990947 5.951670 18 C 2.538391 6.274981 8.760765 4.097607 5.467045 19 C 8.171608 11.458555 12.308455 7.974431 9.425881 20 C 3.975452 7.546944 9.488606 4.771179 6.242536 21 C 4.688220 8.631870 10.857690 6.108247 7.266784 22 C 6.059644 9.846518 11.669511 6.985002 8.200922 23 C 6.749050 10.107838 11.256803 6.767213 8.246034 24 C 6.283982 9.205648 9.944674 5.592353 7.362202 25 C 4.971888 7.896631 8.988685 4.459128 6.311379 26 C 5.204068 2.363748 3.615427 2.349602 2.869953 27 C 6.352211 3.613493 2.343365 2.640379 3.661735 28 C 7.503032 4.066538 1.344051 4.021513 4.603038 29 C 7.740850 3.611724 2.347415 4.930863 4.929689 30 C 6.833724 2.344130 3.602712 4.781159 4.368530 31 C 5.531109 1.355791 4.055043 3.669335 3.335042 32 H 8.283704 6.172497 6.164531 4.913734 3.115215 33 H 6.209076 2.657628 5.893461 4.682449 2.125889 34 H 4.138965 4.753356 5.717077 0.972583 3.451027 35 H 2.844841 2.359734 6.090076 3.348653 4.011425 36 H 2.442388 7.132657 10.547888 6.047975 6.851323 37 H 4.410499 8.649169 11.383108 6.625264 7.511781 38 H 6.753081 10.704926 12.721964 8.011748 9.059005 39 H 7.106780 9.642802 9.787927 5.758899 7.680181 40 H 4.915143 7.283455 7.967268 3.582091 5.776859 41 H 6.501313 4.497515 2.583741 2.248333 3.931155 42 H 8.764797 4.498138 2.587583 5.970553 5.889490 43 H 7.269759 2.557575 4.499266 5.745220 5.020759 44 H 3.696809 2.323768 6.411105 3.345477 2.051449 45 H 3.624868 3.890348 6.706621 2.569302 2.057693 46 H 4.223837 4.805381 5.409696 2.567286 5.213664 47 H 3.538385 4.576959 6.401365 3.903287 5.931511 48 H 4.648439 3.724877 4.678756 3.271748 5.180287 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850060 6.687988 0.000000 9 N 9.806823 12.012172 7.606827 0.000000 10 C 1.318929 1.355934 6.151937 10.862790 0.000000 11 C 2.201380 1.318640 5.760532 11.720577 2.082932 12 C 2.440272 3.587302 3.289164 9.910174 3.467998 13 C 3.198424 4.419640 2.953943 9.960780 4.224072 14 C 4.643620 5.818286 2.463277 10.008212 5.715130 15 C 5.691122 6.889037 3.133096 10.287428 6.726770 16 C 4.971677 6.463434 1.301527 8.865653 6.189014 17 C 6.463226 8.097377 2.300812 7.744388 7.715763 18 C 5.740617 7.617304 1.376347 6.843748 7.044906 19 C 8.882245 11.095572 6.465071 1.159408 9.992611 20 C 6.220226 8.288889 2.455740 5.377791 7.515559 21 C 7.228534 9.254289 3.729588 4.819511 8.481739 22 C 7.971370 10.079544 4.867785 3.501338 9.180494 23 C 7.830531 10.036580 5.070829 2.586425 9.011452 24 C 6.910926 9.155683 4.228671 3.501589 8.108542 25 C 6.047314 8.245408 2.849241 4.820646 7.316251 26 C 3.621658 4.165735 4.410023 11.310550 4.258834 27 C 4.001089 4.543244 5.167539 11.524639 4.470217 28 C 4.963487 4.962370 6.510221 12.848995 5.124929 29 C 5.550921 5.068472 7.178686 13.908861 5.573332 30 C 5.280584 4.723194 6.658419 13.740173 5.399253 31 C 4.366829 4.258928 5.336345 12.503182 4.762325 32 H 2.094521 2.144691 6.882825 10.891517 1.077437 33 H 3.224369 2.146985 6.088957 12.467955 3.140519 34 H 3.497010 5.416931 1.961618 8.143546 4.744211 35 H 5.063492 5.866855 3.314897 10.914437 6.006018 36 H 7.350776 8.954458 3.340548 7.705668 8.581732 37 H 7.624202 9.511453 4.075865 5.620152 8.857355 38 H 8.840861 10.899144 5.825710 3.483119 10.017819 39 H 7.088820 9.347472 4.861810 3.484106 8.221096 40 H 5.505235 7.690881 2.492032 5.632028 6.768498 41 H 3.954686 4.918588 4.919572 10.749642 4.542488 42 H 6.462297 5.754308 8.247162 14.916725 6.339142 43 H 6.035842 5.192056 7.413526 14.629957 6.057762 44 H 3.283719 3.899772 3.763669 10.633873 4.107066 45 H 2.618279 4.195339 2.695628 8.930977 3.814372 46 H 5.622665 7.074596 2.924650 9.531938 6.711091 47 H 6.652017 7.841443 3.442833 10.486254 7.718285 48 H 5.880073 6.795566 4.132823 11.228155 6.761241 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439163 1.547846 0.000000 14 C 4.696056 2.528904 1.560223 0.000000 15 C 5.866768 3.896899 2.549975 1.529057 0.000000 16 C 5.365710 2.892096 2.503822 1.499645 2.477762 17 C 7.054227 4.644480 4.772255 3.903893 4.682966 18 C 6.703034 4.263509 4.238442 3.656524 4.326033 19 C 10.730381 8.836030 8.881287 8.881456 9.192106 20 C 7.544396 5.242688 5.249884 4.912727 5.438196 21 C 8.531215 6.309889 6.508873 6.131031 6.725168 22 C 9.485332 7.381076 7.567868 7.321311 7.829435 23 C 9.563975 7.548671 7.585127 7.508336 7.869303 24 C 8.698415 6.686902 6.541538 6.558260 6.808995 25 C 7.652621 5.486732 5.287345 5.200094 5.508800 26 C 3.289512 2.527679 1.516853 2.516187 3.004281 27 C 4.022406 3.635818 2.525820 3.555065 3.568028 28 C 4.602943 4.770995 3.793498 4.696201 4.572144 29 C 4.614747 5.106150 4.334252 5.072557 5.081155 30 C 3.982060 4.384030 3.832056 4.406774 4.702422 31 C 3.266272 3.081949 2.546910 3.134034 3.707948 32 H 3.123128 4.454047 5.119061 6.635897 7.563721 33 H 1.077243 2.824390 3.702182 4.709047 5.898021 34 H 4.704337 2.636353 1.919526 2.479703 3.009571 35 H 4.634529 2.753616 2.157487 1.089612 2.153875 36 H 7.918870 5.584688 5.822001 4.936900 5.688642 37 H 8.707369 6.489301 6.815419 6.306794 7.009195 38 H 10.311601 8.253813 8.534808 8.253653 8.805332 39 H 9.001871 7.131205 6.870197 7.025387 7.144764 40 H 7.110201 4.980093 4.552606 4.566417 4.737464 41 H 4.530849 3.894654 2.722372 3.780401 3.654378 42 H 5.438131 6.153153 5.413603 6.115847 6.037412 43 H 4.437518 5.042203 4.676269 5.095360 5.453648 44 H 2.639337 1.086296 2.183238 2.663895 4.134570 45 H 3.272496 1.087351 2.157226 2.846412 4.213051 46 H 6.183507 4.174979 2.772048 2.157853 1.088361 47 H 6.752563 4.686185 3.498522 2.163477 1.088354 48 H 5.818318 4.236232 2.805391 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715938 6.598198 5.684343 0.000000 20 C 3.586473 2.530809 1.466033 4.218383 0.000000 21 C 4.714135 3.015064 2.496367 3.708435 1.398893 22 C 5.964670 4.392391 3.763910 2.446757 2.417182 23 C 6.305754 5.195478 4.257332 1.427017 2.791367 24 C 5.521169 4.938336 3.753446 2.446555 2.417678 25 C 4.140534 3.761284 2.479084 3.709155 1.398279 26 C 3.835224 6.192009 5.722827 10.258405 6.734904 27 C 4.828150 7.187972 6.530391 10.534596 7.363234 28 C 6.071599 8.466951 7.874992 11.877488 8.739431 29 C 6.522904 8.911621 8.507896 12.899061 9.517991 30 C 5.829129 8.135018 7.910536 12.682447 9.047152 31 C 4.500063 6.781964 6.560209 11.426555 7.714736 32 H 7.059077 8.501020 7.732371 10.104240 8.038258 33 H 5.474202 7.182813 7.017731 11.440548 8.010870 34 H 2.470605 4.214445 3.203802 7.088412 3.802999 35 H 2.117625 4.259869 4.326763 9.774130 5.691204 36 H 3.478434 1.076107 2.207416 6.598726 2.934283 37 H 4.825373 2.718526 2.721963 4.570572 2.155798 38 H 6.851483 5.050293 4.634634 2.667511 3.396655 39 H 6.157527 5.876033 4.619402 2.667716 3.397220 40 H 3.756287 4.032599 2.677010 4.580308 2.144386 41 H 4.848020 7.102750 6.268852 9.801703 6.920718 42 H 7.580100 9.971384 9.579906 13.921387 10.586448 43 H 6.474545 8.684544 8.601582 13.555198 9.809011 44 H 3.044648 4.662559 4.599627 9.535523 5.744061 45 H 2.631681 3.929753 3.455134 7.854412 4.314501 46 H 2.745162 4.782461 4.140528 8.473126 5.014436 47 H 2.699103 4.526540 4.395807 9.382148 5.560848 48 H 3.427872 5.713636 5.374994 10.150558 6.475071 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782773 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015553 9.053926 8.999725 7.885260 6.674644 27 C 8.706738 9.619108 9.369609 8.139333 7.047026 28 C 10.083723 11.000595 10.733166 9.484548 8.413119 29 C 10.820422 11.834051 11.694414 10.505355 9.356630 30 C 10.279598 11.387082 11.407793 10.316706 9.085846 31 C 8.923600 10.050469 10.126591 9.085142 7.826144 32 H 8.965300 9.528980 9.243469 8.345617 7.704824 33 H 8.978242 10.028596 10.214851 9.380544 8.252785 34 H 5.149404 6.027763 5.844304 4.703581 3.518138 35 H 6.802449 8.064190 8.377854 7.511514 6.139681 36 H 2.909872 4.235159 5.267306 5.289003 4.294262 37 H 1.080596 2.125994 3.378671 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399719 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136478 1.079651 41 H 8.286558 9.087263 8.705626 7.418931 6.424051 42 H 11.894986 12.899955 12.734554 11.526087 10.397073 43 H 10.990434 12.148131 12.253614 11.212492 9.951796 44 H 6.707914 7.877686 8.206732 7.445669 6.197834 45 H 5.310345 6.355913 6.568172 5.796811 4.631032 46 H 6.362802 7.338513 7.212634 6.061679 4.841975 47 H 6.749260 7.894680 8.044674 7.084999 5.784426 48 H 7.780735 8.868353 8.852755 7.736707 6.467164 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390002 2.373276 2.711019 2.385951 1.380404 32 H 5.139036 5.138074 5.713503 6.260384 6.255923 33 H 3.393442 4.306827 4.736409 4.447858 3.557552 34 H 3.181755 3.591552 4.973207 5.854978 5.614919 35 H 2.709641 3.938198 4.876653 4.949765 4.038841 36 H 7.234992 8.256650 9.528895 9.938483 9.113447 37 H 8.326184 9.154257 10.513608 11.135685 10.472658 38 H 10.034522 10.646533 12.028928 12.830320 12.335210 39 H 8.101321 8.173140 9.470047 10.584996 10.536391 40 H 5.845890 6.097988 7.446192 8.444982 8.270411 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140641 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898798 4.197546 5.176108 5.236883 4.263342 45 H 3.443766 4.433339 5.668864 6.124765 5.451778 46 H 3.360049 3.611780 4.716678 5.485288 5.324364 47 H 3.995972 4.611114 5.522660 5.913016 5.448152 48 H 2.664148 3.038905 3.795325 4.214936 3.949907 31 32 33 34 35 31 C 0.000000 32 H 5.718164 0.000000 33 H 2.931708 4.152732 0.000000 34 H 4.416221 5.387803 5.245912 0.000000 35 H 2.804193 7.004724 4.399327 3.488919 0.000000 36 H 7.763591 9.348398 8.016941 5.250809 5.199753 37 H 9.098576 9.413979 9.050744 5.696923 6.828775 38 H 10.984052 10.350184 10.832952 7.057752 8.936615 39 H 9.377576 8.350048 9.753062 4.964115 8.038102 40 H 7.067464 7.169771 7.724877 2.691342 5.585031 41 H 3.358316 5.064834 5.006067 3.154308 4.414028 42 H 3.376734 6.944028 5.221621 6.904316 5.947108 43 H 2.129375 6.934686 3.784777 6.532455 4.530394 44 H 2.971873 5.153340 2.541460 3.533682 2.451238 45 H 4.131010 4.682109 3.705330 2.395319 3.255530 46 H 4.353276 7.438472 6.391714 2.553093 3.054028 47 H 4.500957 8.579771 6.691604 3.837536 2.508616 48 H 3.199584 7.595497 5.774704 3.652746 2.478193 36 37 38 39 40 36 H 0.000000 37 H 2.263709 0.000000 38 H 4.686252 2.449371 0.000000 39 H 6.303971 4.943486 4.291451 0.000000 40 H 4.768676 4.285771 4.942301 2.466038 0.000000 41 H 8.176003 8.844858 10.138387 7.348762 5.423021 42 H 10.993686 12.213692 13.900996 11.567018 9.466502 43 H 9.610210 11.098923 13.062578 11.485933 9.182607 44 H 5.522586 6.719300 8.685081 7.983331 5.777396 45 H 4.826390 5.502861 7.206455 6.318691 4.272451 46 H 5.800080 6.802258 8.358599 6.287238 3.970711 47 H 5.429713 6.936736 8.818391 7.499574 5.132876 48 H 6.718225 8.072458 9.857064 7.990477 5.625056 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517424 0.000000 44 H 4.657502 6.246349 4.715466 0.000000 45 H 4.478289 7.181648 6.118512 1.767102 0.000000 46 H 3.371596 6.436961 6.187941 4.651611 4.331812 47 H 4.720296 6.816464 6.074750 4.766779 4.906348 48 H 3.315854 5.104038 4.705322 4.427658 4.776916 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389123 0.0704130 0.0657429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6406128764 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6007610334 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 740. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3005 1629. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2194. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2403 1645. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000053 0.000005643 0.000002219 2 9 0.000002903 0.000004221 0.000002010 3 9 -0.000002737 -0.000002393 -0.000001228 4 8 -0.000000995 -0.000001340 -0.000000720 5 7 0.000004747 -0.000001373 0.000000296 6 7 0.000004396 -0.000003678 -0.000001044 7 7 0.000007621 -0.000002964 -0.000000207 8 7 -0.000001430 0.000001259 0.000000259 9 7 -0.000003630 -0.000007407 -0.000003318 10 6 0.000006146 -0.000004584 -0.000001057 11 6 0.000006394 -0.000001142 0.000000398 12 6 0.000003218 0.000000727 0.000000635 13 6 0.000000138 0.000000687 0.000000372 14 6 -0.000001111 0.000003190 0.000001031 15 6 -0.000004028 0.000003355 0.000000780 16 6 -0.000000793 0.000003143 0.000001205 17 6 -0.000000324 0.000003992 0.000001469 18 6 -0.000001078 0.000001762 0.000000473 19 6 -0.000003188 -0.000005909 -0.000002617 20 6 -0.000001583 -0.000000278 -0.000000306 21 6 -0.000000912 -0.000000034 -0.000000109 22 6 -0.000001420 -0.000001896 -0.000000870 23 6 -0.000002609 -0.000003997 -0.000001879 24 6 -0.000003388 -0.000004189 -0.000002017 25 6 -0.000002939 -0.000002315 -0.000001297 26 6 0.000000162 0.000000837 0.000000410 27 6 -0.000001224 -0.000000859 -0.000000509 28 6 -0.000001301 -0.000000716 -0.000000496 29 6 -0.000000072 0.000001015 0.000000418 30 6 0.000001368 0.000002745 0.000001204 31 6 0.000001357 0.000002720 0.000001196 32 1 0.000006536 -0.000006672 -0.000001760 33 1 0.000006742 0.000000948 0.000001143 34 1 -0.000001333 -0.000001201 -0.000000562 35 1 -0.000000116 0.000004757 0.000001792 36 1 0.000000106 0.000004828 0.000001847 37 1 0.000000150 0.000001508 0.000000603 38 1 -0.000000802 -0.000001726 -0.000000749 39 1 -0.000004419 -0.000005800 -0.000002781 40 1 -0.000003499 -0.000002496 -0.000001388 41 1 -0.000002269 -0.000002267 -0.000001140 42 1 -0.000000174 0.000001063 0.000000389 43 1 0.000002434 0.000004137 0.000001897 44 1 0.000004030 0.000002347 0.000001388 45 1 0.000003079 0.000000063 0.000000406 46 1 -0.000005009 0.000001763 0.000000066 47 1 -0.000004973 0.000005021 0.000001325 48 1 -0.000004222 0.000003509 0.000000823 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007621 RMS 0.000002781 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 0.000000044 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= 1.36D-12 DEPred=-1.32D-11 R=-1.03D-01 Trust test=-1.03D-01 RLast= 8.99D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-3.86670387D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18302832D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003977 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 0.00000 0.00000 0.00000 0.00000 3.27146 R2 3.23498 -0.00000 0.00000 -0.00000 -0.00000 3.23498 R3 2.56207 -0.00000 0.00000 -0.00000 -0.00000 2.56207 R4 2.53989 -0.00000 0.00000 -0.00000 -0.00000 2.53989 R5 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R6 1.83791 0.00000 0.00000 0.00000 0.00000 1.83791 R7 2.54863 -0.00000 0.00000 -0.00000 -0.00000 2.54863 R8 2.53712 0.00000 0.00000 -0.00000 -0.00000 2.53712 R9 2.72579 -0.00000 0.00000 -0.00000 -0.00000 2.72579 R10 2.49241 0.00000 0.00000 0.00000 0.00000 2.49241 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49187 0.00000 0.00000 0.00000 0.00000 2.49187 R13 2.45953 -0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60092 -0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19096 -0.00000 0.00000 0.00000 0.00000 2.19096 R16 2.03606 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R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R38 2.04119 0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64087 0.00000 0.00000 -0.00000 -0.00000 2.64087 R40 2.61221 0.00000 0.00000 0.00000 0.00000 2.61221 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62874 0.00000 0.00000 0.00000 0.00000 2.62874 R44 2.62672 0.00000 0.00000 0.00000 0.00000 2.62672 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 -0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 -0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85433 -0.00000 0.00000 -0.00000 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-0.00000 3.13376 D102 -0.00917 -0.00000 0.00000 0.00000 0.00000 -0.00917 D103 -0.00150 -0.00000 0.00000 0.00000 0.00000 -0.00150 D104 3.13875 0.00000 0.00000 0.00000 0.00000 3.13876 D105 0.02865 -0.00000 0.00000 -0.00000 -0.00000 0.02865 D106 -3.13394 0.00000 0.00000 0.00000 0.00000 -3.13394 D107 -3.11940 -0.00000 0.00000 -0.00000 -0.00000 -3.11940 D108 0.00120 -0.00000 0.00000 0.00000 0.00000 0.00120 D109 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D110 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D111 0.00109 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D112 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D113 -3.13827 -0.00000 0.00000 -0.00000 -0.00000 -3.13827 D114 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D115 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D117 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D118 3.13423 0.00000 0.00000 -0.00000 -0.00000 3.13423 D119 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12265 0.00000 0.00000 0.00000 0.00000 3.12265 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 0.00000 0.00000 0.00000 0.00000 -0.01617 D124 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000244 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.867708D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902575 8.103132 6.706888 2 9 0 -1.698131 11.030780 3.033325 3 9 0 2.321038 9.169911 -0.074343 4 8 0 1.177340 8.315334 4.492182 5 7 0 1.079684 11.286609 4.980817 6 7 0 2.365406 11.070296 5.325863 7 7 0 2.158781 13.024907 4.211948 8 7 0 -0.480472 7.326295 6.511772 9 7 0 3.576964 4.014986 12.028682 10 6 0 2.968362 12.140004 4.844469 11 6 0 0.977448 12.448232 4.315449 12 6 0 0.046920 10.313779 5.240814 13 6 0 0.063490 9.133606 4.239442 14 6 0 -1.258095 8.319208 4.395840 15 6 0 -1.262418 7.089525 3.487061 16 6 0 -1.427850 7.895335 5.824284 17 6 0 -2.170523 7.374844 8.072255 18 6 0 -0.877189 7.027850 7.795470 19 6 0 2.820685 4.525151 11.313139 20 6 0 0.069111 6.385340 8.712504 21 6 0 -0.209311 6.270886 10.078624 22 6 0 0.686409 5.659975 10.934116 23 6 0 1.889790 5.153220 10.432604 24 6 0 2.181303 5.264754 9.070415 25 6 0 1.275660 5.875406 8.223230 26 6 0 0.192686 9.629688 2.811837 27 6 0 1.221286 9.171727 1.994932 28 6 0 1.317601 9.628083 0.693553 29 6 0 0.423879 10.533474 0.153340 30 6 0 -0.604500 11.000364 0.960165 31 6 0 -0.698084 10.542391 2.259018 32 1 0 4.029030 12.289367 4.960846 33 1 0 0.037764 12.824087 3.946422 34 1 0 0.992098 7.854240 5.328241 35 1 0 -2.085127 8.975000 4.125270 36 1 0 -2.727362 7.232191 8.981974 37 1 0 -1.127466 6.672787 10.482546 38 1 0 0.464578 5.578165 11.988072 39 1 0 3.110572 4.872130 8.684017 40 1 0 1.494820 5.956532 7.169174 41 1 0 1.937700 8.464918 2.381620 42 1 0 0.534341 10.864936 -0.868189 43 1 0 -1.329096 11.713546 0.596352 44 1 0 -0.907548 10.831506 5.209365 45 1 0 0.199101 9.920987 6.243256 46 1 0 -0.411949 6.452178 3.721626 47 1 0 -2.177909 6.517997 3.627583 48 1 0 -1.197601 7.387354 2.442088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849420 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647113 4.215477 4.784506 0.000000 5 N 5.382586 3.402122 5.619254 3.012769 0.000000 6 N 6.201847 4.665793 5.725002 3.113894 1.348676 7 N 7.487717 4.499052 5.767115 4.818904 2.185701 8 N 2.551103 5.225467 7.390825 2.793794 4.523495 9 N 9.328389 12.568391 13.214908 9.002778 10.430019 10 C 7.364295 5.127063 5.782317 4.237920 2.077012 11 C 6.297099 3.288121 5.641179 4.141501 1.342585 12 C 3.966844 2.903843 5.893297 2.414970 1.442428 13 C 3.993458 2.856098 4.868940 1.405029 2.493534 14 C 2.844634 3.066383 5.789337 2.437343 3.822680 15 C 3.752972 3.991142 5.463768 2.909517 5.033117 16 C 1.731180 4.206367 7.104400 2.955995 4.301152 17 C 1.711879 6.243384 9.474357 4.990955 5.951701 18 C 2.538391 6.274984 8.760766 4.097611 5.467051 19 C 8.171609 11.458545 12.308460 7.974430 9.425853 20 C 3.975452 7.546943 9.488609 4.771181 6.242531 21 C 4.688219 8.631884 10.857705 6.108266 7.266817 22 C 6.059643 9.846527 11.669526 6.985017 8.200942 23 C 6.749052 10.107830 11.256807 6.767213 8.246012 24 C 6.283985 9.205625 9.944665 5.592334 7.362141 25 C 4.971891 7.896609 8.988675 4.459107 6.311320 26 C 5.204079 2.363748 3.615427 2.349601 2.869953 27 C 6.352216 3.613493 2.343365 2.640378 3.661733 28 C 7.503036 4.066538 1.344051 4.021512 4.603037 29 C 7.740856 3.611725 2.347415 4.930862 4.929689 30 C 6.833735 2.344130 3.602713 4.781159 4.368531 31 C 5.531122 1.355791 4.055043 3.669335 3.335043 32 H 8.283741 6.172500 6.164525 4.913727 3.115215 33 H 6.209121 2.657636 5.893462 4.682450 2.125890 34 H 4.138973 4.753355 5.717078 0.972583 3.451019 35 H 2.844842 2.359734 6.090077 3.348653 4.011425 36 H 2.442387 7.132673 10.547889 6.047985 6.851362 37 H 4.410498 8.649200 11.383133 6.625297 7.511850 38 H 6.753079 10.704944 12.721986 8.011772 9.059045 39 H 7.106782 9.642766 9.787908 5.758865 7.680088 40 H 4.915148 7.283418 7.967244 3.582043 5.776761 41 H 6.501315 4.497515 2.583741 2.248332 3.931153 42 H 8.764802 4.498138 2.587584 5.970552 5.889489 43 H 7.269771 2.557575 4.499266 5.745220 5.020760 44 H 3.696854 2.323765 6.411102 3.345478 2.051449 45 H 3.624906 3.890346 6.706622 2.569305 2.057693 46 H 4.223821 4.805374 5.409682 2.567284 5.213661 47 H 3.538349 4.576958 6.401361 3.903286 5.931511 48 H 4.648418 3.724869 4.678756 3.271755 5.180287 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850046 6.687976 0.000000 9 N 9.806786 12.012129 7.606829 0.000000 10 C 1.318929 1.355934 6.151923 10.862745 0.000000 11 C 2.201379 1.318640 5.760522 11.720541 2.082932 12 C 2.440272 3.587302 3.289155 9.910153 3.467998 13 C 3.198420 4.419641 2.953939 9.960774 4.224070 14 C 4.643617 5.818287 2.463278 10.008216 5.715128 15 C 5.691118 6.889036 3.133109 10.287453 6.726766 16 C 4.971678 6.463440 1.301527 8.865654 6.189017 17 C 6.463256 8.097410 2.300812 7.744389 7.715795 18 C 5.740622 7.617311 1.376348 6.843749 7.044912 19 C 8.882211 11.095534 6.465073 1.159408 9.992572 20 C 6.220219 8.288883 2.455740 5.377792 7.515552 21 C 7.228571 9.254326 3.729591 4.819511 8.481777 22 C 7.971393 10.079566 4.867788 3.501338 9.180517 23 C 7.830504 10.036552 5.070830 2.586425 9.011422 24 C 6.910852 9.155609 4.228670 3.501590 8.108461 25 C 6.047243 8.245340 2.849239 4.820646 7.316177 26 C 3.621655 4.165735 4.410020 11.310545 4.258832 27 C 4.001084 4.543243 5.167537 11.524640 4.470213 28 C 4.963483 4.962369 6.510220 12.848996 5.124925 29 C 5.550919 5.068474 7.178684 13.908859 5.573332 30 C 5.280582 4.723197 6.658416 13.740168 5.399254 31 C 4.366828 4.258931 5.336342 12.503175 4.762326 32 H 2.094521 2.144691 6.882810 10.891466 1.077437 33 H 3.224369 2.146985 6.088950 12.467923 3.140519 34 H 3.496997 5.416923 1.961616 8.143544 4.744199 35 H 5.063490 5.866857 3.314896 10.914437 6.006018 36 H 7.350814 8.954501 3.340548 7.705670 8.581774 37 H 7.624278 9.511532 4.075871 5.620152 8.857437 38 H 8.840909 10.899192 5.825714 3.483120 10.017870 39 H 7.088705 9.347357 4.861808 3.484106 8.220970 40 H 5.505115 7.690771 2.492029 5.632028 6.768376 41 H 3.954680 4.918585 4.919571 10.749645 4.542483 42 H 6.462294 5.754310 8.247160 14.916723 6.339142 43 H 6.035842 5.192061 7.413523 14.629949 6.057765 44 H 3.283720 3.899772 3.763663 10.633855 4.107066 45 H 2.618281 4.195340 2.695616 8.930955 3.814374 46 H 5.622658 7.074590 2.924670 9.531973 6.711083 47 H 6.652013 7.841444 3.442845 10.486280 7.718282 48 H 5.880071 6.795566 4.132835 11.228184 6.761240 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439163 1.547847 0.000000 14 C 4.696058 2.528905 1.560222 0.000000 15 C 5.866768 3.896900 2.549975 1.529058 0.000000 16 C 5.365717 2.892102 2.503824 1.499645 2.477762 17 C 7.054260 4.644508 4.772265 3.903892 4.682955 18 C 6.703042 4.263516 4.238446 3.656525 4.326036 19 C 10.730350 8.836012 8.881283 8.881460 9.192129 20 C 7.544391 5.242686 5.249885 4.912729 5.438207 21 C 8.531248 6.309916 6.508889 6.131036 6.725170 22 C 9.485352 7.381092 7.567880 7.321316 7.829442 23 C 9.563951 7.548657 7.585124 7.508341 7.869324 24 C 8.698352 6.686859 6.541518 6.558262 6.809027 25 C 7.652563 5.486689 5.287323 5.200095 5.508830 26 C 3.289512 2.527678 1.516853 2.516186 3.004277 27 C 4.022405 3.635817 2.525820 3.555064 3.568024 28 C 4.602942 4.770995 3.793498 4.696199 4.572139 29 C 4.614747 5.106149 4.334252 5.072556 5.081149 30 C 3.982062 4.384029 3.832056 4.406773 4.702416 31 C 3.266274 3.081948 2.546910 3.134034 3.707944 32 H 3.123128 4.454047 5.119058 6.635894 7.563717 33 H 1.077244 2.824391 3.702185 4.709051 5.898024 34 H 4.704331 2.636349 1.919525 2.479705 3.009580 35 H 4.634531 2.753615 2.157486 1.089612 2.153875 36 H 7.918911 5.584720 5.822013 4.936899 5.688627 37 H 8.707441 6.489357 6.815450 6.306802 7.009186 38 H 10.311644 8.253845 8.534829 8.253660 8.805334 39 H 9.001774 7.131140 6.870163 7.025387 7.144805 40 H 7.110105 4.980018 4.552564 4.566416 4.737508 41 H 4.530847 3.894654 2.722372 3.780400 3.654375 42 H 5.438132 6.153152 5.413603 6.115845 6.037406 43 H 4.437521 5.042202 4.676269 5.095359 5.453642 44 H 2.639337 1.086296 2.183238 2.663897 4.134571 45 H 3.272496 1.087351 2.157227 2.846412 4.213053 46 H 6.183503 4.174980 2.772044 2.157853 1.088361 47 H 6.752564 4.686186 3.498521 2.163478 1.088354 48 H 5.818317 4.236233 2.805393 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715940 6.598200 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714137 3.015061 2.496367 3.708435 1.398893 22 C 5.964672 4.392389 3.763910 2.446757 2.417182 23 C 6.305755 5.195479 4.257333 1.427017 2.791368 24 C 5.521170 4.938339 3.753447 2.446555 2.417678 25 C 4.140534 3.761287 2.479084 3.709155 1.398279 26 C 3.835225 6.192017 5.722830 10.258402 6.734904 27 C 4.828150 7.187977 6.530393 10.534597 7.363235 28 C 6.071598 8.466955 7.874994 11.877490 8.739432 29 C 6.522904 8.911626 8.507898 12.899060 9.517992 30 C 5.829130 8.135026 7.910538 12.682443 9.047152 31 C 4.500065 6.781973 6.560212 11.426549 7.714736 32 H 7.059078 8.501051 7.732376 10.104196 8.038248 33 H 5.474211 7.182846 7.017740 11.440520 8.010867 34 H 2.470607 4.214452 3.203806 7.088411 3.803001 35 H 2.117625 4.259869 4.326763 9.774130 5.691204 36 H 3.478433 1.076107 2.207416 6.598729 2.934285 37 H 4.825377 2.718521 2.721964 4.570572 2.155799 38 H 6.851485 5.050291 4.634635 2.667511 3.396655 39 H 6.157526 5.876036 4.619403 2.667716 3.397221 40 H 3.756286 4.032605 2.677012 4.580307 2.144386 41 H 4.848019 7.102752 6.268854 9.801707 6.920720 42 H 7.580100 9.971388 9.579908 13.921386 10.586449 43 H 6.474547 8.684553 8.601585 13.555192 9.809011 44 H 3.044657 4.662592 4.599637 9.535507 5.744061 45 H 2.631686 3.929784 3.455142 7.854391 4.314497 46 H 2.745165 4.782455 4.140538 8.473159 5.014455 47 H 2.699100 4.526516 4.395805 9.382171 5.560856 48 H 3.427872 5.713625 5.374998 10.150585 6.475084 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421629 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015569 9.053938 8.999723 7.885242 6.674626 27 C 8.706754 9.619122 9.369611 8.139320 7.047012 28 C 10.083739 11.000609 10.733168 9.484536 8.413106 29 C 10.820437 11.834063 11.694413 10.505341 9.356615 30 C 10.279613 11.387094 11.407790 10.316689 9.085830 31 C 8.923615 10.050480 10.126587 9.085123 7.826125 32 H 8.965339 9.529004 9.243434 8.345528 7.704744 33 H 8.978273 10.028614 10.214830 9.380489 8.252735 34 H 5.149421 6.027776 5.844303 4.703564 3.518117 35 H 6.802452 8.064192 8.377854 7.511512 6.139678 36 H 2.909868 4.235157 5.267308 5.289009 4.294268 37 H 1.080595 2.125993 3.378670 3.863240 3.393426 38 H 2.140088 1.080150 2.152042 3.399719 3.862673 39 H 3.863039 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286574 9.087278 8.705629 7.418920 6.424039 42 H 11.895001 12.899967 12.734554 11.526074 10.397060 43 H 10.990448 12.148142 12.253610 11.212474 9.951778 44 H 6.707941 7.877703 8.206720 7.445632 6.197798 45 H 5.310375 6.355931 6.568155 5.796763 4.630982 46 H 6.362811 7.338528 7.212664 6.061723 4.842017 47 H 6.749250 7.894678 8.044694 7.085038 5.784464 48 H 7.780739 8.868363 8.852778 7.736740 6.467194 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425216 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390003 2.373277 2.711019 2.385951 1.380404 32 H 5.139033 5.138069 5.713499 6.260382 6.255924 33 H 3.393445 4.306828 4.736410 4.447861 3.557556 34 H 3.181755 3.591552 4.973208 5.854978 5.614919 35 H 2.709641 3.938199 4.876654 4.949766 4.038842 36 H 7.235002 8.256656 9.528900 9.938489 9.113456 37 H 8.326214 9.154285 10.513634 11.135712 10.472686 38 H 10.034543 10.646555 12.028949 12.830340 12.335230 39 H 8.101291 8.173114 9.470023 10.584970 10.536361 40 H 5.845854 6.097957 7.446164 8.444954 8.270380 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898796 4.197544 5.176105 5.236880 4.263338 45 H 3.443766 4.433340 5.668865 6.124764 5.451778 46 H 3.360040 3.611768 4.716665 5.485275 5.324353 47 H 3.995971 4.611112 5.522658 5.913013 5.448151 48 H 2.664147 3.038906 3.795324 4.214931 3.949900 31 32 33 34 35 31 C 0.000000 32 H 5.718164 0.000000 33 H 2.931713 4.152732 0.000000 34 H 4.416220 5.387790 5.245908 0.000000 35 H 2.804194 7.004722 4.399333 3.488920 0.000000 36 H 7.763603 9.348440 8.016982 5.250818 5.199752 37 H 9.098606 9.414064 9.050811 5.696951 6.828782 38 H 10.984071 10.350239 10.832990 7.057772 8.936618 39 H 9.377545 8.349909 9.752978 4.964086 8.038098 40 H 7.067430 7.169640 7.724795 2.691293 5.585026 41 H 3.358316 5.064827 5.006068 3.154309 4.414028 42 H 3.376734 6.944026 5.221623 6.904316 5.947109 43 H 2.129375 6.934688 3.784783 6.532454 4.530395 44 H 2.971870 5.153341 2.541460 3.533681 2.451238 45 H 4.131009 4.682110 3.705329 2.395316 3.255527 46 H 4.353268 7.438463 6.391713 2.553104 3.054028 47 H 4.500956 8.579766 6.691609 3.837542 2.508618 48 H 3.199578 7.595495 5.774705 3.652759 2.478190 36 37 38 39 40 36 H 0.000000 37 H 2.263695 0.000000 38 H 4.686247 2.449369 0.000000 39 H 6.303978 4.943485 4.291451 0.000000 40 H 4.768685 4.285772 4.942300 2.466036 0.000000 41 H 8.176007 8.844885 10.138410 7.348739 5.422990 42 H 10.993691 12.213718 13.901016 11.566994 9.466475 43 H 9.610221 11.098952 13.062597 11.485903 9.182576 44 H 5.522623 6.719356 8.685113 7.983274 5.777334 45 H 4.826426 5.502924 7.206489 6.318618 4.272366 46 H 5.800070 6.802255 8.358608 6.287292 3.970771 47 H 5.429684 6.936707 8.818378 7.499629 5.132937 48 H 6.718210 8.072452 9.857069 7.990519 5.625098 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657501 6.246345 4.715463 0.000000 45 H 4.478291 7.181648 6.118511 1.767101 0.000000 46 H 3.371585 6.436947 6.187930 4.651612 4.331816 47 H 4.720293 6.816462 6.074749 4.766782 4.906349 48 H 3.315859 5.104032 4.705313 4.427656 4.776918 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389119 0.0704132 0.0657428 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6404228981 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6005710614 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= -0.000006 -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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1665. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1362 9. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1665. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3090 1658. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000132 0.000005676 0.000002160 2 9 0.000002870 0.000004336 0.000001982 3 9 -0.000002697 -0.000002392 -0.000001287 4 8 -0.000001134 -0.000001321 -0.000000538 5 7 0.000004769 -0.000001122 -0.000000125 6 7 0.000004754 -0.000003718 -0.000000631 7 7 0.000007108 -0.000003153 -0.000000335 8 7 -0.000001494 0.000001265 0.000000375 9 7 -0.000003642 -0.000007442 -0.000003298 10 6 0.000006220 -0.000004831 -0.000001042 11 6 0.000006336 -0.000000696 0.000000474 12 6 0.000003045 0.000000414 0.000000576 13 6 0.000000374 0.000000876 0.000000286 14 6 -0.000001129 0.000003127 0.000001127 15 6 -0.000004013 0.000003387 0.000000832 16 6 -0.000000966 0.000003107 0.000001034 17 6 -0.000000172 0.000004008 0.000001528 18 6 -0.000001115 0.000001618 0.000000542 19 6 -0.000003202 -0.000005854 -0.000002692 20 6 -0.000001667 -0.000000207 -0.000000298 21 6 -0.000000826 -0.000000059 -0.000000139 22 6 -0.000001348 -0.000001859 -0.000000936 23 6 -0.000002737 -0.000003948 -0.000001835 24 6 -0.000003486 -0.000004205 -0.000002059 25 6 -0.000002858 -0.000002389 -0.000001228 26 6 0.000000170 0.000000884 0.000000289 27 6 -0.000001265 -0.000000835 -0.000000460 28 6 -0.000001406 -0.000000716 -0.000000388 29 6 -0.000000037 0.000001050 0.000000364 30 6 0.000001381 0.000002721 0.000001230 31 6 0.000001500 0.000002530 0.000001162 32 1 0.000006576 -0.000006643 -0.000001748 33 1 0.000006890 0.000000829 0.000001216 34 1 -0.000001310 -0.000001139 -0.000000675 35 1 -0.000000125 0.000004723 0.000001825 36 1 0.000000130 0.000004810 0.000001899 37 1 0.000000142 0.000001586 0.000000625 38 1 -0.000000790 -0.000001698 -0.000000762 39 1 -0.000004418 -0.000005833 -0.000002791 40 1 -0.000003503 -0.000002533 -0.000001396 41 1 -0.000002294 -0.000002215 -0.000001151 42 1 -0.000000174 0.000001061 0.000000394 43 1 0.000002396 0.000004158 0.000001891 44 1 0.000004072 0.000002308 0.000001402 45 1 0.000003155 0.000000083 0.000000412 46 1 -0.000005043 0.000001764 0.000000052 47 1 -0.000004967 0.000005015 0.000001312 48 1 -0.000004202 0.000003472 0.000000823 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007442 RMS 0.000002782 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 0.000000049 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= -3.77D-11 DEPred=-1.87D-11 R= 2.02D+00 Trust test= 2.02D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-4.43872791D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18302824D-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 3.27146 -0.00000 0.00000 -0.00000 -0.00000 3.27146 R2 3.23498 0.00000 0.00000 0.00000 0.00000 3.23498 R3 2.56207 0.00000 0.00000 0.00000 0.00000 2.56207 R4 2.53989 0.00000 0.00000 0.00000 0.00000 2.53989 R5 2.65512 -0.00000 0.00000 -0.00000 -0.00000 2.65512 R6 1.83791 -0.00000 0.00000 -0.00000 -0.00000 1.83791 R7 2.54863 0.00000 0.00000 0.00000 0.00000 2.54863 R8 2.53712 -0.00000 0.00000 0.00000 0.00000 2.53712 R9 2.72579 0.00000 0.00000 0.00000 0.00000 2.72579 R10 2.49241 -0.00000 0.00000 -0.00000 -0.00000 2.49241 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49187 -0.00000 0.00000 -0.00000 -0.00000 2.49187 R13 2.45953 0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19096 0.00000 0.00000 -0.00000 -0.00000 2.19096 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92501 -0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05480 0.00000 0.00000 0.00000 0.00000 2.05480 R21 2.94839 0.00000 0.00000 0.00000 0.00000 2.94839 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05907 -0.00000 0.00000 -0.00000 -0.00000 2.05907 R26 2.05670 -0.00000 0.00000 -0.00000 -0.00000 2.05670 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58397 -0.00000 0.00000 -0.00000 -0.00000 2.58397 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69667 -0.00000 0.00000 0.00000 0.00000 2.69667 R33 2.64352 -0.00000 0.00000 -0.00000 -0.00000 2.64352 R34 2.64236 0.00000 0.00000 0.00000 0.00000 2.64236 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R38 2.04119 -0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64087 -0.00000 0.00000 0.00000 0.00000 2.64087 R40 2.61221 -0.00000 0.00000 -0.00000 -0.00000 2.61221 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62874 -0.00000 0.00000 0.00000 0.00000 2.62874 R44 2.62672 0.00000 0.00000 0.00000 0.00000 2.62672 R45 2.61242 0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 -0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 -0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85433 -0.00000 0.00000 0.00000 0.00000 1.85433 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12737 0.00000 0.00000 0.00000 0.00000 2.12737 A5 2.23743 -0.00000 0.00000 -0.00000 -0.00000 2.23743 A6 1.78478 -0.00000 0.00000 -0.00000 -0.00000 1.78478 A7 1.78531 0.00000 0.00000 0.00000 0.00000 1.78531 A8 1.95806 0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01154 0.00000 0.00000 0.00000 0.00000 2.01154 A10 2.12122 0.00000 0.00000 0.00000 0.00000 2.12122 A11 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13894 0.00000 0.00000 -0.00000 -0.00000 2.13894 A14 2.21680 0.00000 0.00000 0.00000 0.00000 2.21680 A15 1.97138 0.00000 0.00000 0.00000 0.00000 1.97138 A16 1.87805 -0.00000 0.00000 0.00000 0.00000 1.87805 A17 1.88557 -0.00000 0.00000 -0.00000 -0.00000 1.88557 A18 1.93271 -0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.89600 -0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89845 0.00000 0.00000 0.00000 0.00000 1.89846 A21 1.91363 0.00000 0.00000 -0.00000 -0.00000 1.91363 A22 1.92781 0.00000 0.00000 -0.00000 -0.00000 1.92781 A23 1.86737 -0.00000 0.00000 0.00000 0.00000 1.86737 A24 1.90082 -0.00000 0.00000 -0.00000 -0.00000 1.90082 A25 1.93953 0.00000 0.00000 0.00000 0.00000 1.93953 A26 1.91474 0.00000 0.00000 0.00000 0.00000 1.91474 A27 1.94185 0.00000 0.00000 0.00000 0.00000 1.94185 A28 1.91654 -0.00000 0.00000 -0.00000 -0.00000 1.91654 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.91611 0.00000 0.00000 0.00000 0.00000 1.91611 A31 1.91165 0.00000 0.00000 0.00000 0.00000 1.91165 A32 1.89729 -0.00000 0.00000 0.00000 0.00000 1.89729 A33 1.91840 0.00000 0.00000 0.00000 0.00000 1.91840 A34 1.92619 0.00000 0.00000 -0.00000 -0.00000 1.92619 A35 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A36 1.89860 -0.00000 0.00000 -0.00000 -0.00000 1.89860 A37 1.89715 -0.00000 0.00000 -0.00000 -0.00000 1.89715 A38 1.89412 -0.00000 0.00000 0.00000 0.00000 1.89412 A39 1.98586 -0.00000 0.00000 0.00000 0.00000 1.98586 A40 2.15092 -0.00000 0.00000 0.00000 0.00000 2.15092 A41 2.14637 0.00000 0.00000 -0.00000 -0.00000 2.14637 A42 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A43 2.10526 0.00000 0.00000 0.00000 0.00000 2.10526 A44 2.24839 -0.00000 0.00000 -0.00000 -0.00000 2.24838 A45 1.98930 0.00000 0.00000 0.00000 0.00000 1.98931 A46 2.08563 0.00000 0.00000 -0.00000 -0.00000 2.08563 A47 2.20822 -0.00000 0.00000 -0.00000 -0.00000 2.20822 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.09200 0.00000 0.00000 -0.00000 -0.00000 2.09200 A50 2.07558 0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 -0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09869 -0.00000 0.00000 -0.00000 -0.00000 2.09869 A53 2.07607 0.00000 0.00000 0.00000 0.00000 2.07607 A54 2.08995 -0.00000 0.00000 -0.00000 -0.00000 2.08995 A55 2.09985 -0.00000 0.00000 0.00000 0.00000 2.09985 A56 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09498 -0.00000 0.00000 -0.00000 -0.00000 2.09498 A59 2.09444 0.00000 0.00000 0.00000 0.00000 2.09444 A60 2.08976 -0.00000 0.00000 -0.00000 -0.00000 2.08976 A61 2.09333 0.00000 0.00000 -0.00000 -0.00000 2.09333 A62 2.10009 0.00000 0.00000 0.00000 0.00000 2.10009 A63 2.10828 -0.00000 0.00000 -0.00000 -0.00000 2.10828 A64 2.08217 0.00000 0.00000 -0.00000 -0.00000 2.08217 A65 2.09272 0.00000 0.00000 0.00000 0.00000 2.09272 A66 2.10367 -0.00000 0.00000 0.00000 0.00000 2.10367 A67 2.13468 0.00000 0.00000 0.00000 0.00000 2.13468 A68 2.04482 -0.00000 0.00000 -0.00000 -0.00000 2.04482 A69 2.08939 0.00000 0.00000 -0.00000 -0.00000 2.08939 A70 2.09042 -0.00000 0.00000 -0.00000 -0.00000 2.09042 A71 2.10338 -0.00000 0.00000 0.00000 0.00000 2.10338 A72 2.06839 0.00000 0.00000 0.00000 0.00000 2.06839 A73 2.07459 -0.00000 0.00000 -0.00000 -0.00000 2.07459 A74 2.14020 0.00000 0.00000 0.00000 0.00000 2.14020 A75 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 A76 2.09992 0.00000 0.00000 0.00000 0.00000 2.09992 A77 2.12063 0.00000 0.00000 0.00000 0.00000 2.12063 A78 2.07782 0.00000 0.00000 0.00000 0.00000 2.07782 A79 2.12174 0.00000 0.00000 0.00000 0.00000 2.12174 A80 2.08362 -0.00000 0.00000 -0.00000 -0.00000 2.08362 A81 2.07383 0.00000 0.00000 0.00000 0.00000 2.07383 A82 2.05767 -0.00000 0.00000 -0.00000 -0.00000 2.05767 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 A85 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D1 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D2 3.13291 0.00000 0.00000 0.00001 0.00001 3.13293 D3 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D4 -3.12095 -0.00000 0.00000 0.00000 0.00000 -3.12095 D5 1.24345 -0.00000 0.00000 0.00001 0.00001 1.24345 D6 -0.85140 0.00000 0.00000 0.00001 0.00001 -0.85139 D7 -2.93463 -0.00000 0.00000 0.00001 0.00001 -2.93463 D8 0.00645 -0.00000 0.00000 -0.00000 -0.00000 0.00645 D9 3.07608 -0.00000 0.00000 -0.00000 -0.00000 3.07608 D10 -0.00818 0.00000 0.00000 0.00000 0.00000 -0.00818 D11 -3.13728 0.00000 0.00000 0.00000 0.00000 -3.13728 D12 -3.07202 0.00000 0.00000 0.00000 0.00000 -3.07202 D13 0.08207 -0.00000 0.00000 -0.00000 -0.00000 0.08207 D14 -1.34770 -0.00000 0.00000 -0.00000 -0.00000 -1.34770 D15 2.79690 -0.00000 0.00000 -0.00001 -0.00001 2.79690 D16 0.74991 -0.00000 0.00000 -0.00001 -0.00001 0.74991 D17 1.70769 -0.00000 0.00000 -0.00000 -0.00000 1.70769 D18 -0.43089 0.00000 0.00000 -0.00000 -0.00000 -0.43090 D19 -2.47788 0.00000 0.00000 -0.00000 -0.00000 -2.47789 D20 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00287 D21 3.13049 0.00000 0.00000 0.00000 0.00000 3.13049 D22 -0.00180 0.00000 0.00000 -0.00000 -0.00000 -0.00180 D23 -3.13501 0.00000 0.00000 0.00000 0.00000 -3.13501 D24 0.00589 -0.00000 0.00000 -0.00000 -0.00000 0.00589 D25 3.13429 0.00000 0.00000 0.00000 0.00000 3.13429 D26 -0.00628 -0.00000 0.00000 0.00000 0.00000 -0.00628 D27 -3.13868 -0.00000 0.00000 -0.00001 -0.00001 -3.13869 D28 0.01062 -0.00000 0.00000 -0.00000 -0.00000 0.01062 D29 -3.13840 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-0.00000 -0.00298 D121 3.12265 -0.00000 0.00000 -0.00000 -0.00000 3.12265 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 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=-2.028408D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902557 8.103167 6.706898 2 9 0 -1.698139 11.030766 3.033313 3 9 0 2.321062 9.169926 -0.074331 4 8 0 1.177348 8.315346 4.492190 5 7 0 1.079661 11.286623 4.980819 6 7 0 2.365384 11.070326 5.325874 7 7 0 2.158741 13.024931 4.211952 8 7 0 -0.480471 7.326283 6.511767 9 7 0 3.576947 4.014938 12.028666 10 6 0 2.968330 12.140040 4.844479 11 6 0 0.977415 12.448243 4.315449 12 6 0 0.046907 10.313781 5.240814 13 6 0 0.063493 9.133608 4.239442 14 6 0 -1.258087 8.319198 4.395836 15 6 0 -1.262393 7.089511 3.487064 16 6 0 -1.427845 7.895333 5.824282 17 6 0 -2.170506 7.374880 8.072266 18 6 0 -0.877181 7.027859 7.795471 19 6 0 2.820673 4.525113 11.313126 20 6 0 0.069114 6.385339 8.712503 21 6 0 -0.209278 6.270942 10.078634 22 6 0 0.686437 5.660019 10.934122 23 6 0 1.889783 5.153196 10.432596 24 6 0 2.181267 5.264674 9.070396 25 6 0 1.275629 5.875338 8.223214 26 6 0 0.192691 9.629689 2.811837 27 6 0 1.221299 9.171735 1.994938 28 6 0 1.317617 9.628090 0.693559 29 6 0 0.423890 10.533473 0.153340 30 6 0 -0.604497 11.000354 0.960159 31 6 0 -0.698083 10.542383 2.259012 32 1 0 4.028995 12.289416 4.960861 33 1 0 0.037728 12.824085 3.946416 34 1 0 0.992104 7.854245 5.328245 35 1 0 -2.085123 8.974982 4.125258 36 1 0 -2.727339 7.232243 8.981991 37 1 0 -1.127405 6.672898 10.482565 38 1 0 0.464630 5.578254 11.988086 39 1 0 3.110509 4.871996 8.683987 40 1 0 1.494765 5.956422 7.169150 41 1 0 1.937718 8.464933 2.381631 42 1 0 0.534355 10.864934 -0.868189 43 1 0 -1.329098 11.713530 0.596342 44 1 0 -0.907566 10.831497 5.209362 45 1 0 0.199091 9.920991 6.243255 46 1 0 -0.411923 6.452170 3.721641 47 1 0 -2.177883 6.517979 3.627580 48 1 0 -1.197566 7.387334 2.442090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849400 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647104 4.215477 4.784507 0.000000 5 N 5.382546 3.402119 5.619256 3.012771 0.000000 6 N 6.201811 4.665792 5.725006 3.113899 1.348677 7 N 7.487673 4.499045 5.767117 4.818906 2.185700 8 N 2.551103 5.225472 7.390826 2.793797 4.523506 9 N 9.328388 12.568403 13.214905 9.002781 10.430052 10 C 7.364255 5.127059 5.782320 4.237925 2.077012 11 C 6.297054 3.288115 5.641181 4.141503 1.342585 12 C 3.966807 2.903844 5.893297 2.414969 1.442428 13 C 3.993444 2.856099 4.868940 1.405029 2.493534 14 C 2.844636 3.066384 5.789339 2.437343 3.822680 15 C 3.752994 3.991147 5.463773 2.909516 5.033117 16 C 1.731180 4.206364 7.104402 2.955995 4.301147 17 C 1.711879 6.243371 9.474356 4.990946 5.951669 18 C 2.538391 6.274981 8.760765 4.097607 5.467044 19 C 8.171608 11.458555 12.308456 7.974431 9.425882 20 C 3.975452 7.546944 9.488607 4.771179 6.242536 21 C 4.688220 8.631869 10.857690 6.108246 7.266783 22 C 6.059643 9.846517 11.669511 6.985001 8.200921 23 C 6.749050 10.107838 11.256804 6.767213 8.246035 24 C 6.283982 9.205649 9.944676 5.592354 7.362204 25 C 4.971888 7.896632 8.988687 4.459129 6.311380 26 C 5.204068 2.363748 3.615427 2.349602 2.869953 27 C 6.352212 3.613493 2.343365 2.640379 3.661734 28 C 7.503032 4.066538 1.344051 4.021513 4.603038 29 C 7.740850 3.611724 2.347415 4.930863 4.929689 30 C 6.833724 2.344130 3.602712 4.781160 4.368530 31 C 5.531109 1.355791 4.055043 3.669335 3.335042 32 H 8.283703 6.172496 6.164529 4.913734 3.115215 33 H 6.209074 2.657627 5.893463 4.682449 2.125889 34 H 4.138965 4.753357 5.717078 0.972583 3.451027 35 H 2.844841 2.359735 6.090076 3.348653 4.011425 36 H 2.442388 7.132657 10.547888 6.047975 6.851322 37 H 4.410499 8.649168 11.383108 6.625263 7.511778 38 H 6.753080 10.704925 12.721964 8.011748 9.059003 39 H 7.106780 9.642803 9.787930 5.758900 7.680184 40 H 4.915143 7.283457 7.967270 3.582093 5.776863 41 H 6.501313 4.497515 2.583741 2.248333 3.931155 42 H 8.764797 4.498138 2.587583 5.970553 5.889489 43 H 7.269758 2.557575 4.499266 5.745221 5.020759 44 H 3.696808 2.323769 6.411105 3.345477 2.051449 45 H 3.624868 3.890348 6.706621 2.569301 2.057693 46 H 4.223838 4.805381 5.409697 2.567286 5.213664 47 H 3.538386 4.576959 6.401365 3.903288 5.931511 48 H 4.648440 3.724878 4.678756 3.271748 5.180287 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850061 6.687988 0.000000 9 N 9.806825 12.012174 7.606827 0.000000 10 C 1.318929 1.355934 6.151937 10.862792 0.000000 11 C 2.201380 1.318640 5.760532 11.720578 2.082932 12 C 2.440272 3.587302 3.289164 9.910174 3.467998 13 C 3.198423 4.419640 2.953943 9.960781 4.224072 14 C 4.643620 5.818286 2.463277 10.008212 5.715130 15 C 5.691122 6.889037 3.133096 10.287428 6.726769 16 C 4.971677 6.463434 1.301527 8.865653 6.189014 17 C 6.463226 8.097375 2.300812 7.744387 7.715763 18 C 5.740617 7.617304 1.376347 6.843748 7.044906 19 C 8.882246 11.095573 6.465072 1.159408 9.992613 20 C 6.220226 8.288889 2.455740 5.377791 7.515560 21 C 7.228533 9.254288 3.729588 4.819511 8.481738 22 C 7.971369 10.079543 4.867785 3.501338 9.180493 23 C 7.830532 10.036581 5.070829 2.586425 9.011454 24 C 6.910929 9.155686 4.228671 3.501589 8.108545 25 C 6.047317 8.245410 2.849241 4.820646 7.316254 26 C 3.621658 4.165734 4.410024 11.310550 4.258833 27 C 4.001088 4.543244 5.167539 11.524641 4.470216 28 C 4.963486 4.962369 6.510221 12.848996 5.124927 29 C 5.550920 5.068472 7.178687 13.908862 5.573331 30 C 5.280583 4.723193 6.658419 13.740174 5.399251 31 C 4.366829 4.258927 5.336346 12.503183 4.762324 32 H 2.094521 2.144691 6.882826 10.891520 1.077437 33 H 3.224369 2.146985 6.088956 12.467956 3.140519 34 H 3.497010 5.416932 1.961618 8.143546 4.744211 35 H 5.063492 5.866855 3.314897 10.914437 6.006018 36 H 7.350775 8.954456 3.340548 7.705667 8.581731 37 H 7.624199 9.511449 4.075864 5.620152 8.857353 38 H 8.840859 10.899141 5.825710 3.483119 10.017818 39 H 7.088824 9.347476 4.861810 3.484106 8.221101 40 H 5.505239 7.690885 2.492033 5.632028 6.768502 41 H 3.954685 4.918588 4.919573 10.749643 4.542487 42 H 6.462296 5.754307 8.247162 14.916726 6.339141 43 H 6.035841 5.192055 7.413526 14.629957 6.057761 44 H 3.283719 3.899772 3.763668 10.633873 4.107066 45 H 2.618279 4.195339 2.695628 8.930977 3.814372 46 H 5.622665 7.074597 2.924649 9.531938 6.711091 47 H 6.652017 7.841443 3.442833 10.486255 7.718285 48 H 5.880072 6.795566 4.132823 11.228155 6.761241 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439163 1.547846 0.000000 14 C 4.696056 2.528904 1.560223 0.000000 15 C 5.866768 3.896899 2.549976 1.529057 0.000000 16 C 5.365710 2.892096 2.503823 1.499645 2.477763 17 C 7.054226 4.644479 4.772254 3.903893 4.682967 18 C 6.703033 4.263508 4.238442 3.656524 4.326033 19 C 10.730382 8.836030 8.881288 8.881456 9.192106 20 C 7.544395 5.242688 5.249884 4.912727 5.438196 21 C 8.531213 6.309887 6.508872 6.131031 6.725168 22 C 9.485330 7.381074 7.567867 7.321310 7.829435 23 C 9.563975 7.548670 7.585128 7.508336 7.869303 24 C 8.698417 6.686903 6.541539 6.558260 6.808995 25 C 7.652623 5.486733 5.287346 5.200094 5.508800 26 C 3.289512 2.527679 1.516853 2.516187 3.004281 27 C 4.022406 3.635818 2.525820 3.555065 3.568028 28 C 4.602943 4.770995 3.793498 4.696201 4.572144 29 C 4.614747 5.106150 4.334252 5.072557 5.081156 30 C 3.982059 4.384030 3.832056 4.406774 4.702422 31 C 3.266271 3.081949 2.546910 3.134035 3.707949 32 H 3.123128 4.454047 5.119061 6.635897 7.563721 33 H 1.077243 2.824390 3.702182 4.709047 5.898021 34 H 4.704338 2.636353 1.919526 2.479703 3.009571 35 H 4.634528 2.753616 2.157487 1.089612 2.153875 36 H 7.918868 5.584686 5.822001 4.936900 5.688643 37 H 8.707365 6.489298 6.815417 6.306794 7.009195 38 H 10.311599 8.253811 8.534808 8.253653 8.805333 39 H 9.001874 7.131207 6.870198 7.025388 7.144764 40 H 7.110205 4.980095 4.552608 4.566418 4.737463 41 H 4.530849 3.894654 2.722372 3.780402 3.654379 42 H 5.438131 6.153153 5.413603 6.115847 6.037413 43 H 4.437518 5.042203 4.676269 5.095360 5.453648 44 H 2.639337 1.086296 2.183238 2.663894 4.134570 45 H 3.272496 1.087351 2.157226 2.846412 4.213051 46 H 6.183508 4.174979 2.772048 2.157853 1.088361 47 H 6.752563 4.686185 3.498522 2.163477 1.088354 48 H 5.818318 4.236232 2.805391 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715938 6.598198 5.684343 0.000000 20 C 3.586473 2.530809 1.466033 4.218383 0.000000 21 C 4.714134 3.015063 2.496367 3.708435 1.398893 22 C 5.964670 4.392391 3.763910 2.446757 2.417182 23 C 6.305754 5.195477 4.257332 1.427017 2.791367 24 C 5.521169 4.938336 3.753446 2.446555 2.417678 25 C 4.140534 3.761284 2.479084 3.709155 1.398279 26 C 3.835224 6.192009 5.722827 10.258406 6.734904 27 C 4.828151 7.187972 6.530392 10.534597 7.363234 28 C 6.071599 8.466952 7.874992 11.877489 8.739431 29 C 6.522905 8.911621 8.507896 12.899062 9.517991 30 C 5.829129 8.135018 7.910536 12.682448 9.047152 31 C 4.500064 6.781963 6.560209 11.426555 7.714736 32 H 7.059077 8.501019 7.732372 10.104243 8.038259 33 H 5.474201 7.182811 7.017730 11.440548 8.010869 34 H 2.470605 4.214445 3.203802 7.088413 3.802999 35 H 2.117625 4.259869 4.326763 9.774130 5.691204 36 H 3.478434 1.076107 2.207416 6.598725 2.934283 37 H 4.825372 2.718526 2.721963 4.570572 2.155798 38 H 6.851482 5.050293 4.634634 2.667511 3.396655 39 H 6.157527 5.876032 4.619402 2.667716 3.397220 40 H 3.756287 4.032599 2.677010 4.580308 2.144386 41 H 4.848021 7.102750 6.268853 9.801704 6.920718 42 H 7.580100 9.971383 9.579906 13.921388 10.586448 43 H 6.474545 8.684543 8.601582 13.555199 9.809011 44 H 3.044647 4.662557 4.599625 9.535522 5.744060 45 H 2.631681 3.929752 3.455134 7.854411 4.314500 46 H 2.745162 4.782462 4.140528 8.473126 5.014436 47 H 2.699104 4.526540 4.395807 9.382148 5.560848 48 H 3.427872 5.713636 5.374994 10.150558 6.475071 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782773 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015553 9.053926 8.999726 7.885261 6.674645 27 C 8.706738 9.619108 9.369610 8.139335 7.047028 28 C 10.083723 11.000596 10.733167 9.484550 8.413121 29 C 10.820422 11.834051 11.694414 10.505356 9.356631 30 C 10.279597 11.387082 11.407794 10.316708 9.085848 31 C 8.923599 10.050468 10.126592 9.085143 7.826145 32 H 8.965299 9.528979 9.243471 8.345621 7.704827 33 H 8.978240 10.028594 10.214851 9.380545 8.252786 34 H 5.149404 6.027763 5.844304 4.703582 3.518139 35 H 6.802449 8.064189 8.377854 7.511515 6.139681 36 H 2.909872 4.235159 5.267305 5.289003 4.294261 37 H 1.080596 2.125994 3.378671 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399719 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136478 1.079651 41 H 8.286558 9.087264 8.705627 7.418932 6.424053 42 H 11.894986 12.899954 12.734554 11.526088 10.397075 43 H 10.990433 12.148131 12.253615 11.212493 9.951797 44 H 6.707912 7.877684 8.206731 7.445669 6.197834 45 H 5.310343 6.355912 6.568172 5.796812 4.631033 46 H 6.362803 7.338513 7.212634 6.061679 4.841975 47 H 6.749261 7.894681 8.044674 7.084998 5.784425 48 H 7.780735 8.868353 8.852755 7.736707 6.467164 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390003 2.373276 2.711019 2.385951 1.380404 32 H 5.139035 5.138073 5.713501 6.260382 6.255921 33 H 3.393442 4.306828 4.736409 4.447859 3.557552 34 H 3.181755 3.591552 4.973208 5.854978 5.614919 35 H 2.709641 3.938198 4.876653 4.949766 4.038842 36 H 7.234992 8.256650 9.528895 9.938483 9.113447 37 H 8.326183 9.154256 10.513607 11.135684 10.472656 38 H 10.034521 10.646533 12.028928 12.830319 12.335210 39 H 8.101323 8.173142 9.470049 10.584998 10.536393 40 H 5.845892 6.097991 7.446194 8.444984 8.270413 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898798 4.197546 5.176108 5.236884 4.263342 45 H 3.443766 4.433339 5.668864 6.124765 5.451778 46 H 3.360049 3.611781 4.716679 5.485289 5.324365 47 H 3.995972 4.611115 5.522661 5.913016 5.448153 48 H 2.664148 3.038905 3.795326 4.214937 3.949908 31 32 33 34 35 31 C 0.000000 32 H 5.718163 0.000000 33 H 2.931708 4.152732 0.000000 34 H 4.416221 5.387803 5.245912 0.000000 35 H 2.804193 7.004723 4.399327 3.488918 0.000000 36 H 7.763591 9.348397 8.016939 5.250809 5.199753 37 H 9.098574 9.413976 9.050739 5.696922 6.828775 38 H 10.984051 10.350183 10.832949 7.057751 8.936614 39 H 9.377578 8.350054 9.753065 4.964117 8.038103 40 H 7.067466 7.169776 7.724880 2.691344 5.585032 41 H 3.358316 5.064834 5.006068 3.154309 4.414028 42 H 3.376734 6.944026 5.221621 6.904316 5.947109 43 H 2.129375 6.934684 3.784778 6.532455 4.530394 44 H 2.971873 5.153341 2.541460 3.533682 2.451238 45 H 4.131010 4.682109 3.705330 2.395318 3.255530 46 H 4.353277 7.438473 6.391715 2.553093 3.054028 47 H 4.500957 8.579771 6.691604 3.837536 2.508616 48 H 3.199584 7.595497 5.774705 3.652745 2.478193 36 37 38 39 40 36 H 0.000000 37 H 2.263709 0.000000 38 H 4.686252 2.449371 0.000000 39 H 6.303970 4.943486 4.291451 0.000000 40 H 4.768676 4.285771 4.942301 2.466038 0.000000 41 H 8.176004 8.844858 10.138387 7.348764 5.423023 42 H 10.993686 12.213690 13.900995 11.567020 9.466504 43 H 9.610209 11.098922 13.062577 11.485935 9.182609 44 H 5.522584 6.719297 8.685079 7.983333 5.777397 45 H 4.826388 5.502858 7.206452 6.318692 4.272453 46 H 5.800081 6.802259 8.358600 6.287237 3.970710 47 H 5.429714 6.936738 8.818392 7.499573 5.132875 48 H 6.718226 8.072458 9.857064 7.990476 5.625055 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517424 0.000000 44 H 4.657503 6.246349 4.715467 0.000000 45 H 4.478289 7.181648 6.118512 1.767102 0.000000 46 H 3.371597 6.436962 6.187942 4.651611 4.331812 47 H 4.720296 6.816465 6.074750 4.766779 4.906348 48 H 3.315854 5.104038 4.705323 4.427658 4.776916 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389123 0.0704130 0.0657429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6406174508 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6007656074 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= 0.000007 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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1665. Iteration 1 A*A^-1 deviation from orthogonality is 3.28D-15 for 3554 3306. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1665. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 3133 2645. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000103 0.000005621 0.000002221 2 9 0.000002907 0.000004206 0.000002016 3 9 -0.000002737 -0.000002393 -0.000001225 4 8 -0.000000986 -0.000001337 -0.000000761 5 7 0.000004658 -0.000001416 0.000000340 6 7 0.000004368 -0.000003659 -0.000001114 7 7 0.000007690 -0.000002985 -0.000000214 8 7 -0.000001413 0.000001257 0.000000200 9 7 -0.000003616 -0.000007412 -0.000003311 10 6 0.000006174 -0.000004491 -0.000001036 11 6 0.000006436 -0.000001170 0.000000412 12 6 0.000003215 0.000000758 0.000000636 13 6 0.000000114 0.000000661 0.000000365 14 6 -0.000001124 0.000003198 0.000001026 15 6 -0.000004027 0.000003365 0.000000773 16 6 -0.000000816 0.000003204 0.000001152 17 6 -0.000000376 0.000003998 0.000001492 18 6 -0.000001081 0.000001774 0.000000523 19 6 -0.000003217 -0.000005892 -0.000002634 20 6 -0.000001579 -0.000000297 -0.000000293 21 6 -0.000000921 -0.000000033 -0.000000101 22 6 -0.000001421 -0.000001911 -0.000000855 23 6 -0.000002591 -0.000004007 -0.000001872 24 6 -0.000003363 -0.000004199 -0.000002000 25 6 -0.000002957 -0.000002303 -0.000001301 26 6 0.000000146 0.000000831 0.000000411 27 6 -0.000001262 -0.000000847 -0.000000483 28 6 -0.000001264 -0.000000739 -0.000000501 29 6 -0.000000081 0.000001020 0.000000413 30 6 0.000001341 0.000002755 0.000001226 31 6 0.000001385 0.000002694 0.000001218 32 1 0.000006517 -0.000006680 -0.000001766 33 1 0.000006737 0.000000947 0.000001144 34 1 -0.000001328 -0.000001217 -0.000000551 35 1 -0.000000098 0.000004748 0.000001794 36 1 0.000000106 0.000004825 0.000001835 37 1 0.000000161 0.000001502 0.000000600 38 1 -0.000000800 -0.000001726 -0.000000754 39 1 -0.000004420 -0.000005797 -0.000002777 40 1 -0.000003496 -0.000002489 -0.000001406 41 1 -0.000002261 -0.000002275 -0.000001137 42 1 -0.000000170 0.000001066 0.000000377 43 1 0.000002436 0.000004138 0.000001896 44 1 0.000004038 0.000002363 0.000001393 45 1 0.000003070 0.000000059 0.000000413 46 1 -0.000005002 0.000001756 0.000000065 47 1 -0.000004971 0.000005024 0.000001327 48 1 -0.000004223 0.000003508 0.000000826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007690 RMS 0.000002781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000258 RMS 0.000000055 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= -2.59D-11 DEPred=-2.03D-11 R= 1.28D+00 Trust test= 1.28D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-5.51631244D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18302832D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004528 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 0.00000 0.00000 0.00000 0.00000 3.27146 R2 3.23498 -0.00000 0.00000 -0.00000 -0.00000 3.23498 R3 2.56207 -0.00000 0.00000 -0.00000 -0.00000 2.56207 R4 2.53989 -0.00000 0.00000 -0.00000 -0.00000 2.53989 R5 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R6 1.83791 0.00000 0.00000 0.00000 0.00000 1.83791 R7 2.54863 -0.00000 0.00000 -0.00000 -0.00000 2.54863 R8 2.53712 0.00000 0.00000 -0.00000 -0.00000 2.53712 R9 2.72579 -0.00000 0.00000 -0.00000 -0.00000 2.72579 R10 2.49241 0.00000 0.00000 0.00000 0.00000 2.49241 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49187 0.00000 0.00000 0.00000 0.00000 2.49187 R13 2.45953 -0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19096 0.00000 0.00000 0.00000 0.00000 2.19096 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05480 -0.00000 0.00000 -0.00000 -0.00000 2.05480 R21 2.94839 -0.00000 0.00000 -0.00000 -0.00000 2.94839 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 -0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05907 -0.00000 0.00000 0.00000 0.00000 2.05907 R26 2.05670 0.00000 0.00000 0.00000 0.00000 2.05670 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58397 0.00000 0.00000 0.00000 0.00000 2.58397 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69667 0.00000 0.00000 -0.00000 -0.00000 2.69667 R33 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R34 2.64236 -0.00000 0.00000 -0.00000 -0.00000 2.64236 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R38 2.04119 0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64087 0.00000 0.00000 -0.00000 -0.00000 2.64087 R40 2.61221 0.00000 0.00000 0.00000 0.00000 2.61221 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62874 0.00000 0.00000 -0.00000 -0.00000 2.62874 R44 2.62672 -0.00000 0.00000 -0.00000 -0.00000 2.62672 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85433 0.00000 0.00000 -0.00000 -0.00000 1.85433 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12737 -0.00000 0.00000 0.00000 0.00000 2.12737 A5 2.23743 0.00000 0.00000 0.00000 0.00000 2.23743 A6 1.78478 0.00000 0.00000 0.00000 0.00000 1.78478 A7 1.78531 -0.00000 0.00000 -0.00000 -0.00000 1.78531 A8 1.95806 -0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01154 -0.00000 0.00000 -0.00000 -0.00000 2.01154 A10 2.12122 -0.00000 0.00000 -0.00000 -0.00000 2.12122 A11 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13894 -0.00000 0.00000 0.00000 0.00000 2.13894 A14 2.21680 -0.00000 0.00000 -0.00000 -0.00000 2.21680 A15 1.97138 -0.00000 0.00000 -0.00000 -0.00000 1.97138 A16 1.87805 0.00000 0.00000 -0.00000 -0.00000 1.87805 A17 1.88557 0.00000 0.00000 0.00000 0.00000 1.88557 A18 1.93271 0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.89600 0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89846 -0.00000 0.00000 -0.00000 -0.00000 1.89845 A21 1.91363 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000279 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-2.475924D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902576 8.103129 6.706887 2 9 0 -1.698131 11.030782 3.033326 3 9 0 2.321036 9.169909 -0.074344 4 8 0 1.177339 8.315334 4.492181 5 7 0 1.079686 11.286608 4.980817 6 7 0 2.365407 11.070293 5.325863 7 7 0 2.158785 13.024904 4.211948 8 7 0 -0.480473 7.326296 6.511772 9 7 0 3.576966 4.014991 12.028682 10 6 0 2.968365 12.140001 4.844469 11 6 0 0.977452 12.448231 4.315448 12 6 0 0.046921 10.313779 5.240814 13 6 0 0.063489 9.133606 4.239442 14 6 0 -1.258096 8.319209 4.395841 15 6 0 -1.262420 7.089527 3.487061 16 6 0 -1.427851 7.895336 5.824284 17 6 0 -2.170525 7.374841 8.072254 18 6 0 -0.877189 7.027849 7.795470 19 6 0 2.820686 4.525154 11.313140 20 6 0 0.069110 6.385340 8.712505 21 6 0 -0.209314 6.270880 10.078623 22 6 0 0.686406 5.659970 10.934115 23 6 0 1.889791 5.153222 10.432605 24 6 0 2.181307 5.264762 9.070417 25 6 0 1.275663 5.875414 8.223231 26 6 0 0.192685 9.629688 2.811837 27 6 0 1.221284 9.171726 1.994932 28 6 0 1.317599 9.628081 0.693553 29 6 0 0.423878 10.533474 0.153340 30 6 0 -0.604500 11.000364 0.960165 31 6 0 -0.698084 10.542392 2.259018 32 1 0 4.029034 12.289362 4.960846 33 1 0 0.037769 12.824087 3.946421 34 1 0 0.992098 7.854240 5.328241 35 1 0 -2.085128 8.975002 4.125271 36 1 0 -2.727364 7.232186 8.981972 37 1 0 -1.127473 6.672775 10.482544 38 1 0 0.464573 5.578156 11.988070 39 1 0 3.110579 4.872144 8.684020 40 1 0 1.494825 5.956544 7.169177 41 1 0 1.937699 8.464916 2.381619 42 1 0 0.534340 10.864935 -0.868190 43 1 0 -1.329096 11.713547 0.596352 44 1 0 -0.907546 10.831507 5.209365 45 1 0 0.199102 9.920987 6.243256 46 1 0 -0.411951 6.452179 3.721624 47 1 0 -2.177911 6.517999 3.627584 48 1 0 -1.197605 7.387356 2.442088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849422 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647113 4.215477 4.784505 0.000000 5 N 5.382590 3.402122 5.619254 3.012769 0.000000 6 N 6.201850 4.665794 5.725003 3.113894 1.348676 7 N 7.487722 4.499053 5.767115 4.818903 2.185701 8 N 2.551103 5.225466 7.390824 2.793794 4.523493 9 N 9.328389 12.568390 13.214907 9.002778 10.430016 10 C 7.364298 5.127065 5.782318 4.237919 2.077012 11 C 6.297103 3.288122 5.641178 4.141501 1.342585 12 C 3.966847 2.903843 5.893296 2.414970 1.442428 13 C 3.993459 2.856098 4.868940 1.405029 2.493534 14 C 2.844634 3.066383 5.789337 2.437343 3.822680 15 C 3.752970 3.991142 5.463767 2.909517 5.033116 16 C 1.731180 4.206367 7.104400 2.955995 4.301152 17 C 1.711879 6.243386 9.474357 4.990956 5.951704 18 C 2.538391 6.274985 8.760766 4.097611 5.467052 19 C 8.171610 11.458544 12.308459 7.974430 9.425850 20 C 3.975452 7.546943 9.488608 4.771182 6.242530 21 C 4.688219 8.631886 10.857706 6.108268 7.266821 22 C 6.059643 9.846528 11.669527 6.985019 8.200944 23 C 6.749052 10.107829 11.256807 6.767213 8.246010 24 C 6.283985 9.205623 9.944664 5.592332 7.362135 25 C 4.971891 7.896606 8.988673 4.459104 6.311314 26 C 5.204079 2.363748 3.615427 2.349601 2.869953 27 C 6.352216 3.613493 2.343365 2.640378 3.661733 28 C 7.503036 4.066538 1.344051 4.021512 4.603037 29 C 7.740857 3.611725 2.347415 4.930861 4.929689 30 C 6.833736 2.344130 3.602713 4.781159 4.368531 31 C 5.531124 1.355791 4.055043 3.669335 3.335043 32 H 8.283745 6.172501 6.164526 4.913727 3.115215 33 H 6.209126 2.657637 5.893461 4.682449 2.125890 34 H 4.138973 4.753355 5.717078 0.972583 3.451019 35 H 2.844842 2.359734 6.090077 3.348652 4.011425 36 H 2.442387 7.132675 10.547889 6.047986 6.851366 37 H 4.410498 8.649204 11.383135 6.625300 7.511858 38 H 6.753079 10.704946 12.721988 8.011775 9.059050 39 H 7.106783 9.642762 9.787905 5.758862 7.680078 40 H 4.915148 7.283414 7.967241 3.582037 5.776750 41 H 6.501315 4.497515 2.583741 2.248331 3.931153 42 H 8.764802 4.498138 2.587584 5.970552 5.889490 43 H 7.269772 2.557575 4.499266 5.745220 5.020761 44 H 3.696859 2.323765 6.411102 3.345479 2.051449 45 H 3.624909 3.890345 6.706622 2.569306 2.057693 46 H 4.223819 4.805373 5.409680 2.567283 5.213660 47 H 3.538345 4.576958 6.401361 3.903286 5.931511 48 H 4.648416 3.724868 4.678756 3.271755 5.180287 6 7 8 9 10 6 N 0.000000 7 N 2.259204 0.000000 8 N 4.850044 6.687975 0.000000 9 N 9.806781 12.012124 7.606829 0.000000 10 C 1.318929 1.355934 6.151922 10.862740 0.000000 11 C 2.201379 1.318640 5.760521 11.720537 2.082931 12 C 2.440272 3.587302 3.289154 9.910152 3.467998 13 C 3.198420 4.419641 2.953938 9.960774 4.224070 14 C 4.643617 5.818287 2.463279 10.008216 5.715128 15 C 5.691118 6.889036 3.133110 10.287455 6.726766 16 C 4.971679 6.463441 1.301527 8.865655 6.189018 17 C 6.463259 8.097414 2.300812 7.744389 7.715798 18 C 5.740622 7.617312 1.376348 6.843750 7.044913 19 C 8.882207 11.095531 6.465073 1.159408 9.992567 20 C 6.220218 8.288882 2.455740 5.377792 7.515550 21 C 7.228575 9.254330 3.729592 4.819511 8.481780 22 C 7.971395 10.079568 4.867789 3.501338 9.180519 23 C 7.830501 10.036549 5.070831 2.586425 9.011418 24 C 6.910844 9.155601 4.228670 3.501589 8.108453 25 C 6.047236 8.245333 2.849239 4.820646 7.316169 26 C 3.621655 4.165735 4.410020 11.310545 4.258833 27 C 4.001084 4.543242 5.167537 11.524639 4.470214 28 C 4.963484 4.962369 6.510219 12.848996 5.124926 29 C 5.550920 5.068474 7.178684 13.908859 5.573333 30 C 5.280583 4.723198 6.658416 13.740167 5.399255 31 C 4.366829 4.258932 5.336342 12.503174 4.762327 32 H 2.094521 2.144691 6.882808 10.891460 1.077437 33 H 3.224369 2.146985 6.088949 12.467920 3.140519 34 H 3.496996 5.416922 1.961616 8.143543 4.744198 35 H 5.063490 5.866858 3.314896 10.914437 6.006018 36 H 7.350818 8.954506 3.340548 7.705671 8.581778 37 H 7.624286 9.511542 4.075871 5.620152 8.857446 38 H 8.840914 10.899197 5.825714 3.483120 10.017876 39 H 7.088692 9.347345 4.861808 3.484106 8.220957 40 H 5.505102 7.690759 2.492028 5.632028 6.768362 41 H 3.954680 4.918584 4.919571 10.749645 4.542483 42 H 6.462296 5.754310 8.247160 14.916723 6.339143 43 H 6.035843 5.192062 7.413523 14.629948 6.057766 44 H 3.283720 3.899772 3.763663 10.633853 4.107066 45 H 2.618281 4.195340 2.695615 8.930953 3.814374 46 H 5.622657 7.074589 2.924671 9.531976 6.711083 47 H 6.652013 7.841444 3.442845 10.486282 7.718282 48 H 5.880072 6.795566 4.132837 11.228186 6.761241 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439163 1.547847 0.000000 14 C 4.696058 2.528905 1.560222 0.000000 15 C 5.866768 3.896900 2.549975 1.529058 0.000000 16 C 5.365717 2.892103 2.503824 1.499645 2.477762 17 C 7.054264 4.644511 4.772266 3.903892 4.682953 18 C 6.703043 4.263517 4.238446 3.656525 4.326036 19 C 10.730347 8.836011 8.881282 8.881461 9.192131 20 C 7.544391 5.242686 5.249885 4.912730 5.438208 21 C 8.531252 6.309920 6.508891 6.131037 6.725170 22 C 9.485354 7.381095 7.567881 7.321317 7.829443 23 C 9.563949 7.548656 7.585124 7.508341 7.869325 24 C 8.698345 6.686855 6.541515 6.558262 6.809029 25 C 7.652557 5.486684 5.287321 5.200095 5.508833 26 C 3.289512 2.527678 1.516853 2.516185 3.004277 27 C 4.022404 3.635817 2.525820 3.555063 3.568023 28 C 4.602941 4.770995 3.793498 4.696199 4.572138 29 C 4.614747 5.106149 4.334252 5.072555 5.081148 30 C 3.982062 4.384029 3.832056 4.406773 4.702415 31 C 3.266274 3.081948 2.546910 3.134033 3.707943 32 H 3.123128 4.454047 5.119059 6.635894 7.563717 33 H 1.077244 2.824391 3.702184 4.709052 5.898023 34 H 4.704330 2.636349 1.919525 2.479705 3.009581 35 H 4.634532 2.753615 2.157486 1.089612 2.153875 36 H 7.918916 5.584723 5.822015 4.936899 5.688625 37 H 8.707449 6.489364 6.815454 6.306803 7.009185 38 H 10.311649 8.253849 8.534831 8.253661 8.805334 39 H 9.001763 7.131133 6.870160 7.025387 7.144808 40 H 7.110094 4.980011 4.552559 4.566416 4.737513 41 H 4.530846 3.894654 2.722372 3.780400 3.654375 42 H 5.438132 6.153152 5.413603 6.115845 6.037405 43 H 4.437522 5.042202 4.676269 5.095359 5.453641 44 H 2.639337 1.086296 2.183238 2.663897 4.134572 45 H 3.272496 1.087351 2.157227 2.846412 4.213053 46 H 6.183502 4.174980 2.772044 2.157853 1.088361 47 H 6.752565 4.686186 3.498521 2.163478 1.088354 48 H 5.818317 4.236233 2.805393 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715940 6.598200 5.684344 0.000000 20 C 3.586474 2.530810 1.466033 4.218384 0.000000 21 C 4.714137 3.015061 2.496367 3.708435 1.398893 22 C 5.964673 4.392389 3.763910 2.446757 2.417182 23 C 6.305755 5.195479 4.257333 1.427017 2.791368 24 C 5.521170 4.938339 3.753447 2.446555 2.417679 25 C 4.140534 3.761288 2.479085 3.709155 1.398279 26 C 3.835225 6.192018 5.722831 10.258401 6.734904 27 C 4.828149 7.187977 6.530393 10.534596 7.363235 28 C 6.071598 8.466955 7.874994 11.877490 8.739432 29 C 6.522904 8.911627 8.507898 12.899059 9.517992 30 C 5.829130 8.135027 7.910539 12.682442 9.047152 31 C 4.500065 6.781974 6.560212 11.426549 7.714736 32 H 7.059078 8.501054 7.732376 10.104191 8.038247 33 H 5.474212 7.182851 7.017741 11.440518 8.010867 34 H 2.470607 4.214453 3.203806 7.088411 3.803001 35 H 2.117625 4.259869 4.326763 9.774130 5.691204 36 H 3.478433 1.076107 2.207416 6.598729 2.934285 37 H 4.825378 2.718520 2.721964 4.570572 2.155799 38 H 6.851486 5.050290 4.634635 2.667511 3.396655 39 H 6.157526 5.876037 4.619403 2.667716 3.397221 40 H 3.756286 4.032605 2.677012 4.580307 2.144386 41 H 4.848019 7.102752 6.268854 9.801707 6.920720 42 H 7.580100 9.971388 9.579908 13.921386 10.586449 43 H 6.474547 8.684554 8.601585 13.555191 9.809011 44 H 3.044659 4.662595 4.599639 9.535506 5.744062 45 H 2.631687 3.929787 3.455143 7.854390 4.314497 46 H 2.745165 4.782454 4.140539 8.473162 5.014457 47 H 2.699099 4.526513 4.395804 9.382173 5.560856 48 H 3.427872 5.713624 5.374998 10.150587 6.475085 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421629 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015571 9.053940 8.999723 7.885240 6.674624 27 C 8.706755 9.619123 9.369610 8.139318 7.047010 28 C 10.083740 11.000611 10.733168 9.484535 8.413105 29 C 10.820439 11.834065 11.694413 10.505339 9.356613 30 C 10.279615 11.387095 11.407790 10.316687 9.085827 31 C 8.923617 10.050481 10.126587 9.085121 7.826123 32 H 8.965343 9.529006 9.243430 8.345518 7.704735 33 H 8.978278 10.028618 10.214829 9.380484 8.252730 34 H 5.149423 6.027777 5.844303 4.703562 3.518115 35 H 6.802452 8.064192 8.377854 7.511512 6.139677 36 H 2.909867 4.235157 5.267309 5.289010 4.294268 37 H 1.080595 2.125993 3.378670 3.863240 3.393426 38 H 2.140088 1.080150 2.152042 3.399719 3.862673 39 H 3.863039 3.400031 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286575 9.087279 8.705629 7.418918 6.424037 42 H 11.895002 12.899969 12.734554 11.526072 10.397058 43 H 10.990450 12.148143 12.253610 11.212472 9.951776 44 H 6.707945 7.877706 8.206720 7.445628 6.197794 45 H 5.310379 6.355934 6.568154 5.796758 4.630977 46 H 6.362812 7.338529 7.212667 6.061727 4.842021 47 H 6.749248 7.894677 8.044695 7.085042 5.784467 48 H 7.780739 8.868364 8.852780 7.736743 6.467197 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425216 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390002 2.373277 2.711019 2.385951 1.380404 32 H 5.139034 5.138070 5.713500 6.260384 6.255925 33 H 3.393444 4.306827 4.736409 4.447860 3.557555 34 H 3.181755 3.591552 4.973208 5.854978 5.614918 35 H 2.709641 3.938198 4.876654 4.949766 4.038842 36 H 7.235003 8.256656 9.528900 9.938490 9.113457 37 H 8.326218 9.154288 10.513637 11.135715 10.472690 38 H 10.034545 10.646557 12.028951 12.830342 12.335232 39 H 8.101288 8.173111 9.470020 10.584967 10.536358 40 H 5.845850 6.097953 7.446160 8.444950 8.270376 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898796 4.197544 5.176105 5.236879 4.263338 45 H 3.443766 4.433340 5.668865 6.124765 5.451778 46 H 3.360039 3.611767 4.716663 5.485274 5.324351 47 H 3.995971 4.611112 5.522657 5.913013 5.448150 48 H 2.664146 3.038906 3.795323 4.214930 3.949899 31 32 33 34 35 31 C 0.000000 32 H 5.718165 0.000000 33 H 2.931712 4.152732 0.000000 34 H 4.416220 5.387789 5.245908 0.000000 35 H 2.804194 7.004723 4.399333 3.488920 0.000000 36 H 7.763604 9.348444 8.016987 5.250819 5.199752 37 H 9.098609 9.414073 9.050819 5.696954 6.828783 38 H 10.984073 10.350244 10.832996 7.057774 8.936618 39 H 9.377541 8.349893 9.752969 4.964082 8.038097 40 H 7.067426 7.169625 7.724786 2.691288 5.585026 41 H 3.358316 5.064828 5.006067 3.154309 4.414028 42 H 3.376734 6.944028 5.221622 6.904316 5.947109 43 H 2.129375 6.934690 3.784783 6.532454 4.530395 44 H 2.971869 5.153341 2.541460 3.533681 2.451239 45 H 4.131009 4.682110 3.705329 2.395316 3.255526 46 H 4.353266 7.438462 6.391712 2.553105 3.054028 47 H 4.500956 8.579766 6.691610 3.837542 2.508618 48 H 3.199577 7.595496 5.774704 3.652760 2.478189 36 37 38 39 40 36 H 0.000000 37 H 2.263694 0.000000 38 H 4.686246 2.449369 0.000000 39 H 6.303979 4.943485 4.291451 0.000000 40 H 4.768687 4.285772 4.942300 2.466036 0.000000 41 H 8.176007 8.844887 10.138411 7.348736 5.422986 42 H 10.993692 12.213721 13.901019 11.566990 9.466472 43 H 9.610222 11.098956 13.062600 11.485899 9.182572 44 H 5.522628 6.719363 8.685117 7.983268 5.777328 45 H 4.826429 5.502931 7.206494 6.318611 4.272357 46 H 5.800070 6.802255 8.358609 6.287297 3.970777 47 H 5.429681 6.936703 8.818376 7.499634 5.132943 48 H 6.718208 8.072452 9.857069 7.990523 5.625102 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657501 6.246345 4.715462 0.000000 45 H 4.478292 7.181648 6.118511 1.767101 0.000000 46 H 3.371584 6.436946 6.187929 4.651613 4.331817 47 H 4.720292 6.816461 6.074748 4.766782 4.906348 48 H 3.315859 5.104031 4.705312 4.427656 4.776918 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389118 0.0704133 0.0657428 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6403987615 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6005469257 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= -0.000009 -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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1665. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1301 829. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1665. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3094 1484. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000116 0.000005686 0.000002153 2 9 0.000002857 0.000004350 0.000001979 3 9 -0.000002700 -0.000002390 -0.000001289 4 8 -0.000001153 -0.000001312 -0.000000505 5 7 0.000004816 -0.000001080 -0.000000174 6 7 0.000004799 -0.000003732 -0.000000552 7 7 0.000007009 -0.000003136 -0.000000305 8 7 -0.000001488 0.000001260 0.000000409 9 7 -0.000003646 -0.000007443 -0.000003297 10 6 0.000006215 -0.000004921 -0.000001081 11 6 0.000006330 -0.000000644 0.000000440 12 6 0.000003032 0.000000374 0.000000577 13 6 0.000000419 0.000000894 0.000000291 14 6 -0.000001128 0.000003117 0.000001143 15 6 -0.000004016 0.000003382 0.000000836 16 6 -0.000000987 0.000003084 0.000001054 17 6 -0.000000147 0.000004013 0.000001516 18 6 -0.000001117 0.000001605 0.000000516 19 6 -0.000003195 -0.000005857 -0.000002693 20 6 -0.000001672 -0.000000193 -0.000000299 21 6 -0.000000820 -0.000000062 -0.000000139 22 6 -0.000001342 -0.000001852 -0.000000945 23 6 -0.000002751 -0.000003939 -0.000001842 24 6 -0.000003501 -0.000004202 -0.000002068 25 6 -0.000002834 -0.000002405 -0.000001220 26 6 0.000000179 0.000000889 0.000000282 27 6 -0.000001245 -0.000000840 -0.000000479 28 6 -0.000001420 -0.000000711 -0.000000379 29 6 -0.000000037 0.000001051 0.000000365 30 6 0.000001394 0.000002718 0.000001215 31 6 0.000001500 0.000002538 0.000001148 32 1 0.000006591 -0.000006638 -0.000001742 33 1 0.000006900 0.000000819 0.000001220 34 1 -0.000001313 -0.000001127 -0.000000686 35 1 -0.000000133 0.000004724 0.000001826 36 1 0.000000131 0.000004810 0.000001907 37 1 0.000000137 0.000001595 0.000000627 38 1 -0.000000790 -0.000001697 -0.000000761 39 1 -0.000004421 -0.000005836 -0.000002791 40 1 -0.000003506 -0.000002538 -0.000001390 41 1 -0.000002300 -0.000002207 -0.000001153 42 1 -0.000000175 0.000001060 0.000000400 43 1 0.000002395 0.000004158 0.000001892 44 1 0.000004070 0.000002300 0.000001401 45 1 0.000003162 0.000000085 0.000000410 46 1 -0.000005047 0.000001766 0.000000052 47 1 -0.000004967 0.000005014 0.000001311 48 1 -0.000004201 0.000003470 0.000000822 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007443 RMS 0.000002783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000291 RMS 0.000000061 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= 2.36D-11 DEPred=-2.48D-11 R=-9.55D-01 Trust test=-9.55D-01 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-6.67626637D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18302824D-03 Quartic linear search produced a step of -0.75312. Iteration 1 RMS(Cart)= 0.00003529 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 -0.00000 -0.00000 -0.00000 -0.00000 3.27146 R2 3.23498 0.00000 0.00000 -0.00000 0.00000 3.23498 R3 2.56207 0.00000 0.00000 -0.00000 0.00000 2.56207 R4 2.53989 0.00000 0.00000 0.00000 0.00000 2.53989 R5 2.65512 -0.00000 -0.00000 0.00000 -0.00000 2.65512 R6 1.83791 -0.00000 -0.00000 0.00000 -0.00000 1.83791 R7 2.54863 0.00000 0.00000 -0.00000 0.00000 2.54863 R8 2.53712 -0.00000 0.00000 -0.00000 0.00000 2.53712 R9 2.72579 0.00000 0.00000 -0.00000 0.00000 2.72579 R10 2.49241 -0.00000 -0.00000 0.00000 -0.00000 2.49241 R11 2.56234 0.00000 0.00000 -0.00000 0.00000 2.56234 R12 2.49187 -0.00000 -0.00000 0.00000 -0.00000 2.49187 R13 2.45953 0.00000 0.00000 -0.00000 0.00000 2.45953 R14 2.60092 -0.00000 -0.00000 0.00000 -0.00000 2.60092 R15 2.19096 0.00000 -0.00000 -0.00000 -0.00000 2.19096 R16 2.03606 0.00000 0.00000 -0.00000 0.00000 2.03606 R17 2.03570 -0.00000 -0.00000 0.00000 -0.00000 2.03570 R18 2.92501 -0.00000 -0.00000 0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 -0.00000 0.00000 0.00000 2.05280 R20 2.05480 0.00000 0.00000 0.00000 0.00000 2.05480 R21 2.94839 0.00000 0.00000 -0.00000 0.00000 2.94839 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 -0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 0.00000 -0.00000 -0.00000 -0.00000 2.83392 R25 2.05907 0.00000 -0.00000 0.00000 -0.00000 2.05907 R26 2.05670 -0.00000 -0.00000 0.00000 -0.00000 2.05670 R27 2.05669 -0.00000 -0.00000 0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58397 -0.00000 -0.00000 0.00000 -0.00000 2.58397 R30 2.03355 0.00000 0.00000 -0.00000 0.00000 2.03355 R31 2.77040 -0.00000 -0.00000 0.00000 -0.00000 2.77040 R32 2.69667 -0.00000 0.00000 0.00000 0.00000 2.69667 R33 2.64352 -0.00000 -0.00000 0.00000 -0.00000 2.64352 R34 2.64236 0.00000 0.00000 0.00000 0.00000 2.64236 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 -0.00000 0.00000 2.04203 R37 2.64321 -0.00000 -0.00000 0.00000 -0.00000 2.64321 R38 2.04119 -0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64087 -0.00000 0.00000 0.00000 0.00000 2.64087 R40 2.61221 -0.00000 -0.00000 0.00000 -0.00000 2.61221 R41 2.04143 0.00000 0.00000 -0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62874 -0.00000 0.00000 0.00000 0.00000 2.62874 R44 2.62672 0.00000 0.00000 0.00000 0.00000 2.62672 R45 2.61242 -0.00000 -0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 -0.00000 0.00000 -0.00000 2.03736 R47 2.61186 -0.00000 -0.00000 0.00000 0.00000 2.61186 R48 2.62292 -0.00000 -0.00000 0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 -0.00000 0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 0.00000 0.00000 -0.00000 0.00000 2.04058 A1 1.56208 -0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85433 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3.13376 0.00000 0.00000 -0.00000 -0.00000 3.13376 D102 -0.00917 0.00000 -0.00000 -0.00000 -0.00000 -0.00917 D103 -0.00150 -0.00000 -0.00000 0.00000 -0.00000 -0.00150 D104 3.13876 -0.00000 -0.00000 0.00000 -0.00000 3.13876 D105 0.02865 0.00000 0.00000 -0.00000 0.00000 0.02865 D106 -3.13394 -0.00000 -0.00000 0.00000 -0.00000 -3.13394 D107 -3.11940 0.00000 0.00000 -0.00000 0.00000 -3.11940 D108 0.00120 0.00000 -0.00000 -0.00000 -0.00000 0.00120 D109 3.14133 -0.00000 0.00000 0.00000 0.00000 3.14133 D110 -0.00129 0.00000 0.00000 -0.00000 0.00000 -0.00129 D111 0.00109 0.00000 0.00000 -0.00000 0.00000 0.00109 D112 -3.14153 0.00000 0.00000 -0.00000 0.00000 -3.14153 D113 -3.13827 0.00000 0.00000 -0.00000 -0.00000 -3.13827 D114 -0.00100 0.00000 0.00000 -0.00000 0.00000 -0.00100 D115 0.00435 -0.00000 -0.00000 0.00000 -0.00000 0.00435 D116 -3.14157 -0.00000 -0.00000 0.00000 -0.00000 -3.14157 D117 -0.00453 0.00000 0.00000 -0.00000 0.00000 -0.00453 D118 3.13423 -0.00000 0.00000 0.00000 0.00000 3.13423 D119 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 D120 -0.00298 -0.00000 -0.00000 0.00000 -0.00000 -0.00298 D121 3.12265 -0.00000 -0.00000 0.00000 -0.00000 3.12265 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 -0.00000 -0.00000 0.00000 -0.00000 -0.01617 D124 -3.13695 0.00000 0.00000 -0.00000 -0.00000 -3.13695 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000215 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.555506D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902561 8.103162 6.706897 2 9 0 -1.698138 11.030769 3.033315 3 9 0 2.321056 9.169921 -0.074334 4 8 0 1.177346 8.315346 4.492189 5 7 0 1.079666 11.286621 4.980819 6 7 0 2.365388 11.070320 5.325874 7 7 0 2.158753 13.024925 4.211950 8 7 0 -0.480472 7.326286 6.511769 9 7 0 3.576952 4.014947 12.028668 10 6 0 2.968338 12.140032 4.844479 11 6 0 0.977425 12.448241 4.315446 12 6 0 0.046909 10.313783 5.240813 13 6 0 0.063491 9.133609 4.239442 14 6 0 -1.258089 8.319201 4.395838 15 6 0 -1.262396 7.089514 3.487066 16 6 0 -1.427846 7.895335 5.824283 17 6 0 -2.170510 7.374873 8.072264 18 6 0 -0.877183 7.027857 7.795471 19 6 0 2.820676 4.525120 11.313128 20 6 0 0.069113 6.385339 8.712503 21 6 0 -0.209286 6.270927 10.078631 22 6 0 0.686430 5.660006 10.934120 23 6 0 1.889785 5.153200 10.432597 24 6 0 2.181275 5.264693 9.070400 25 6 0 1.275636 5.875355 8.223217 26 6 0 0.192689 9.629689 2.811838 27 6 0 1.221295 9.171733 1.994937 28 6 0 1.317612 9.628087 0.693558 29 6 0 0.423886 10.533471 0.153339 30 6 0 -0.604499 11.000355 0.960159 31 6 0 -0.698085 10.542385 2.259013 32 1 0 4.029004 12.289404 4.960862 33 1 0 0.037740 12.824086 3.946411 34 1 0 0.992102 7.854245 5.328244 35 1 0 -2.085125 8.974985 4.125260 36 1 0 -2.727344 7.232233 8.981987 37 1 0 -1.127421 6.672868 10.482561 38 1 0 0.464617 5.578228 11.988082 39 1 0 3.110525 4.872030 8.683993 40 1 0 1.494778 5.956450 7.169155 41 1 0 1.937714 8.464930 2.381629 42 1 0 0.534350 10.864932 -0.868190 43 1 0 -1.329099 11.713532 0.596343 44 1 0 -0.907563 10.831502 5.209361 45 1 0 0.199091 9.920993 6.243255 46 1 0 -0.411927 6.452171 3.721643 47 1 0 -2.177887 6.517983 3.627580 48 1 0 -1.197568 7.387337 2.442092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849404 0.000000 3 F 8.626078 5.410560 0.000000 4 O 4.647105 4.215477 4.784506 0.000000 5 N 5.382554 3.402121 5.619256 3.012769 0.000000 6 N 6.201816 4.665794 5.725009 3.113897 1.348677 7 N 7.487683 4.499050 5.767116 4.818903 2.185701 8 N 2.551103 5.225471 7.390825 2.793797 4.523505 9 N 9.328388 12.568401 13.214903 9.002780 10.430046 10 C 7.364263 5.127063 5.782322 4.237922 2.077012 11 C 6.297065 3.288119 5.641178 4.141500 1.342585 12 C 3.966814 2.903844 5.893297 2.414969 1.442428 13 C 3.993446 2.856098 4.868940 1.405029 2.493534 14 C 2.844636 3.066384 5.789338 2.437343 3.822680 15 C 3.752990 3.991147 5.463770 2.909515 5.033117 16 C 1.731180 4.206365 7.104401 2.955995 4.301148 17 C 1.711879 6.243374 9.474356 4.990948 5.951677 18 C 2.538391 6.274982 8.760765 4.097608 5.467047 19 C 8.171609 11.458554 12.308455 7.974431 9.425877 20 C 3.975452 7.546945 9.488606 4.771180 6.242536 21 C 4.688220 8.631875 10.857693 6.108251 7.266793 22 C 6.059644 9.846521 11.669514 6.985006 8.200929 23 C 6.749051 10.107837 11.256803 6.767213 8.246031 24 C 6.283983 9.205643 9.944671 5.592349 7.362189 25 C 4.971889 7.896626 8.988682 4.459124 6.311367 26 C 5.204070 2.363748 3.615427 2.349602 2.869953 27 C 6.352212 3.613493 2.343365 2.640378 3.661734 28 C 7.503032 4.066538 1.344051 4.021513 4.603038 29 C 7.740850 3.611725 2.347415 4.930862 4.929690 30 C 6.833725 2.344130 3.602713 4.781159 4.368531 31 C 5.531111 1.355791 4.055043 3.669335 3.335043 32 H 8.283710 6.172500 6.164532 4.913730 3.115215 33 H 6.209087 2.657631 5.893458 4.682447 2.125889 34 H 4.138966 4.753356 5.717077 0.972583 3.451025 35 H 2.844842 2.359735 6.090075 3.348653 4.011427 36 H 2.442388 7.132660 10.547887 6.047977 6.851332 37 H 4.410499 8.649178 11.383114 6.625272 7.511798 38 H 6.753081 10.704932 12.721969 8.011754 9.059016 39 H 7.106780 9.642794 9.787922 5.758891 7.680161 40 H 4.915144 7.283447 7.967262 3.582081 5.776838 41 H 6.501313 4.497515 2.583741 2.248332 3.931154 42 H 8.764797 4.498138 2.587584 5.970553 5.889491 43 H 7.269760 2.557575 4.499266 5.745220 5.020761 44 H 3.696819 2.323767 6.411104 3.345478 2.051449 45 H 3.624874 3.890347 6.706622 2.569303 2.057693 46 H 4.223833 4.805382 5.409695 2.567285 5.213663 47 H 3.538380 4.576958 6.401361 3.903287 5.931510 48 H 4.648437 3.724878 4.678751 3.271745 5.180285 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850057 6.687986 0.000000 9 N 9.806815 12.012163 7.606827 0.000000 10 C 1.318929 1.355934 6.151934 10.862779 0.000000 11 C 2.201379 1.318640 5.760531 11.720570 2.082932 12 C 2.440272 3.587302 3.289163 9.910171 3.467998 13 C 3.198423 4.419640 2.953943 9.960780 4.224071 14 C 4.643619 5.818287 2.463277 10.008212 5.715130 15 C 5.691120 6.889036 3.133097 10.287430 6.726768 16 C 4.971676 6.463436 1.301527 8.865653 6.189014 17 C 6.463231 8.097385 2.300812 7.744389 7.715769 18 C 5.740617 7.617307 1.376347 6.843749 7.044907 19 C 8.882237 11.095565 6.465072 1.159408 9.992602 20 C 6.220224 8.288889 2.455740 5.377791 7.515558 21 C 7.228543 9.254300 3.729589 4.819511 8.481748 22 C 7.971375 10.079551 4.867786 3.501338 9.180499 23 C 7.830525 10.036575 5.070829 2.586425 9.011446 24 C 6.910910 9.155667 4.228670 3.501589 8.108523 25 C 6.047298 8.245393 2.849240 4.820646 7.316234 26 C 3.621659 4.165735 4.410023 11.310549 4.258835 27 C 4.001089 4.543243 5.167538 11.524639 4.470217 28 C 4.963489 4.962369 6.510220 12.848995 5.124930 29 C 5.550923 5.068474 7.178686 13.908861 5.573335 30 C 5.280586 4.723197 6.658418 13.740173 5.399256 31 C 4.366831 4.258930 5.336345 12.503181 4.762327 32 H 2.094521 2.144691 6.882821 10.891504 1.077437 33 H 3.224369 2.146985 6.088957 12.467951 3.140519 34 H 3.497007 5.416929 1.961618 8.143546 4.744207 35 H 5.063493 5.866858 3.314897 10.914437 6.006020 36 H 7.350782 8.954468 3.340548 7.705669 8.581740 37 H 7.624219 9.511473 4.075866 5.620152 8.857374 38 H 8.840872 10.899157 5.825711 3.483120 10.017832 39 H 7.088794 9.347446 4.861809 3.484106 8.221067 40 H 5.505208 7.690856 2.492031 5.632028 6.768469 41 H 3.954686 4.918585 4.919572 10.749642 4.542487 42 H 6.462299 5.754310 8.247161 14.916724 6.339146 43 H 6.035845 5.192060 7.413526 14.629956 6.057766 44 H 3.283719 3.899772 3.763670 10.633872 4.107066 45 H 2.618279 4.195339 2.695628 8.930975 3.814373 46 H 5.622662 7.074595 2.924650 9.531940 6.711089 47 H 6.652016 7.841443 3.442835 10.486259 7.718283 48 H 5.880070 6.795564 4.132823 11.228156 6.761238 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439162 1.547847 0.000000 14 C 4.696057 2.528905 1.560222 0.000000 15 C 5.866768 3.896899 2.549975 1.529057 0.000000 16 C 5.365712 2.892098 2.503823 1.499645 2.477762 17 C 7.054236 4.644486 4.772257 3.903893 4.682963 18 C 6.703037 4.263512 4.238443 3.656524 4.326032 19 C 10.730376 8.836029 8.881287 8.881457 9.192107 20 C 7.544397 5.242690 5.249885 4.912727 5.438196 21 C 8.531225 6.309897 6.508877 6.131032 6.725166 22 C 9.485339 7.381082 7.567872 7.321312 7.829434 23 C 9.563972 7.548670 7.585128 7.508337 7.869304 24 C 8.698402 6.686894 6.541534 6.558260 6.808998 25 C 7.652609 5.486724 5.287341 5.200094 5.508804 26 C 3.289511 2.527679 1.516853 2.516186 3.004280 27 C 4.022404 3.635818 2.525820 3.555064 3.568026 28 C 4.602941 4.770995 3.793498 4.696200 4.572141 29 C 4.614746 5.106150 4.334252 5.072556 5.081154 30 C 3.982060 4.384029 3.832056 4.406774 4.702421 31 C 3.266272 3.081949 2.546910 3.134034 3.707948 32 H 3.123128 4.454047 5.119060 6.635896 7.563719 33 H 1.077244 2.824390 3.702181 4.709049 5.898022 34 H 4.704335 2.636353 1.919526 2.479702 3.009570 35 H 4.634532 2.753617 2.157487 1.089612 2.153875 36 H 7.918880 5.584695 5.822004 4.936900 5.688638 37 H 8.707388 6.489316 6.815427 6.306796 7.009191 38 H 10.311614 8.253823 8.534814 8.253655 8.805330 39 H 9.001850 7.131193 6.870190 7.025386 7.144769 40 H 7.110180 4.980078 4.552597 4.566416 4.737470 41 H 4.530846 3.894654 2.722372 3.780400 3.654375 42 H 5.438131 6.153153 5.413603 6.115846 6.037411 43 H 4.437520 5.042202 4.676269 5.095359 5.453647 44 H 2.639338 1.086296 2.183238 2.663896 4.134572 45 H 3.272497 1.087351 2.157227 2.846412 4.213051 46 H 6.183506 4.174980 2.772048 2.157853 1.088361 47 H 6.752563 4.686185 3.498521 2.163477 1.088354 48 H 5.818316 4.236231 2.805389 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715939 6.598199 5.684343 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714135 3.015063 2.496367 3.708435 1.398893 22 C 5.964671 4.392391 3.763910 2.446757 2.417182 23 C 6.305754 5.195478 4.257332 1.427017 2.791367 24 C 5.521169 4.938337 3.753446 2.446555 2.417678 25 C 4.140534 3.761285 2.479084 3.709155 1.398279 26 C 3.835224 6.192010 5.722828 10.258405 6.734904 27 C 4.828150 7.187973 6.530392 10.534596 7.363234 28 C 6.071598 8.466952 7.874992 11.877489 8.739431 29 C 6.522904 8.911622 8.507896 12.899061 9.517991 30 C 5.829129 8.135020 7.910537 12.682447 9.047153 31 C 4.500064 6.781965 6.560210 11.426554 7.714737 32 H 7.059076 8.501025 7.732371 10.104229 8.038255 33 H 5.474205 7.182823 7.017735 11.440545 8.010872 34 H 2.470605 4.214446 3.203803 7.088412 3.803000 35 H 2.117626 4.259870 4.326763 9.774130 5.691205 36 H 3.478433 1.076107 2.207416 6.598727 2.934284 37 H 4.825374 2.718525 2.721963 4.570572 2.155799 38 H 6.851483 5.050293 4.634634 2.667511 3.396655 39 H 6.157526 5.876034 4.619402 2.667716 3.397220 40 H 3.756286 4.032600 2.677010 4.580308 2.144386 41 H 4.848020 7.102750 6.268852 9.801704 6.920718 42 H 7.580100 9.971384 9.579906 13.921387 10.586448 43 H 6.474545 8.684546 8.601583 13.555198 9.809011 44 H 3.044651 4.662568 4.599631 9.535523 5.744064 45 H 2.631682 3.929759 3.455137 7.854410 4.314502 46 H 2.745160 4.782457 4.140526 8.473127 5.014434 47 H 2.699104 4.526536 4.395807 9.382152 5.560849 48 H 3.427872 5.713634 5.374993 10.150559 6.475071 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015558 9.053929 8.999725 7.885256 6.674640 27 C 8.706742 9.619111 9.369610 8.139330 7.047023 28 C 10.083727 11.000599 10.733167 9.484545 8.413116 29 C 10.820426 11.834054 11.694414 10.505351 9.356626 30 C 10.279602 11.387086 11.407793 10.316703 9.085843 31 C 8.923604 10.050472 10.126591 9.085138 7.826140 32 H 8.965308 9.528984 9.243460 8.345596 7.704805 33 H 8.978254 10.028605 10.214850 9.380534 8.252776 34 H 5.149409 6.027766 5.844304 4.703578 3.518134 35 H 6.802450 8.064191 8.377854 7.511514 6.139680 36 H 2.909872 4.235159 5.267307 5.289005 4.294264 37 H 1.080595 2.125994 3.378671 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399719 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286562 9.087267 8.705626 7.418928 6.424048 42 H 11.894990 12.899958 12.734554 11.526084 10.397070 43 H 10.990438 12.148135 12.253614 11.212488 9.951792 44 H 6.707923 7.877694 8.206733 7.445664 6.197829 45 H 5.310354 6.355920 6.568171 5.796803 4.631024 46 H 6.362799 7.338510 7.212635 6.061683 4.841978 47 H 6.749258 7.894679 8.044677 7.085006 5.784433 48 H 7.780733 8.868352 8.852756 7.736709 6.467166 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390003 2.373276 2.711019 2.385951 1.380404 32 H 5.139037 5.138074 5.713505 6.260387 6.255927 33 H 3.393440 4.306824 4.736405 4.447856 3.557551 34 H 3.181755 3.591551 4.973207 5.854978 5.614918 35 H 2.709641 3.938197 4.876652 4.949765 4.038841 36 H 7.234994 8.256651 9.528896 9.938484 9.113449 37 H 8.326192 9.154264 10.513614 11.135692 10.472665 38 H 10.034528 10.646539 12.028933 12.830325 12.335216 39 H 8.101315 8.173133 9.470041 10.584990 10.536384 40 H 5.845882 6.097981 7.446185 8.444975 8.270404 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140641 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898797 4.197545 5.176107 5.236882 4.263340 45 H 3.443766 4.433339 5.668864 6.124765 5.451778 46 H 3.360049 3.611779 4.716678 5.485289 5.324364 47 H 3.995971 4.611112 5.522657 5.913013 5.448150 48 H 2.664146 3.038901 3.795321 4.214934 3.949906 31 32 33 34 35 31 C 0.000000 32 H 5.718167 0.000000 33 H 2.931707 4.152732 0.000000 34 H 4.416221 5.387799 5.245911 0.000000 35 H 2.804193 7.004725 4.399331 3.488918 0.000000 36 H 7.763594 9.348405 8.016953 5.250811 5.199753 37 H 9.098584 9.413998 9.050764 5.696930 6.828778 38 H 10.984057 10.350196 10.832965 7.057757 8.936616 39 H 9.377569 8.350015 9.753045 4.964109 8.038101 40 H 7.067457 7.169740 7.724860 2.691331 5.585030 41 H 3.358316 5.064833 5.006064 3.154308 4.414027 42 H 3.376734 6.944032 5.221618 6.904315 5.947108 43 H 2.129375 6.934690 3.784778 6.532454 4.530394 44 H 2.971872 5.153341 2.541461 3.533683 2.451241 45 H 4.131009 4.682108 3.705330 2.395320 3.255530 46 H 4.353277 7.438469 6.391715 2.553092 3.054028 47 H 4.500956 8.579769 6.691605 3.837536 2.508615 48 H 3.199583 7.595494 5.774704 3.652743 2.478193 36 37 38 39 40 36 H 0.000000 37 H 2.263706 0.000000 38 H 4.686251 2.449370 0.000000 39 H 6.303973 4.943485 4.291451 0.000000 40 H 4.768679 4.285771 4.942301 2.466037 0.000000 41 H 8.176004 8.844864 10.138392 7.348756 5.423013 42 H 10.993687 12.213698 13.901001 11.567012 9.466496 43 H 9.610212 11.098931 13.062584 11.485927 9.182600 44 H 5.522595 6.719316 8.685092 7.983321 5.777384 45 H 4.826397 5.502877 7.206465 6.318677 4.272434 46 H 5.800075 6.802253 8.358595 6.287244 3.970718 47 H 5.429708 6.936730 8.818387 7.499585 5.132888 48 H 6.718222 8.072455 9.857062 7.990480 5.625060 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517424 0.000000 44 H 4.657502 6.246347 4.715465 0.000000 45 H 4.478290 7.181649 6.118512 1.767102 0.000000 46 H 3.371595 6.436961 6.187942 4.651612 4.331812 47 H 4.720293 6.816461 6.074748 4.766781 4.906348 48 H 3.315849 5.104035 4.705322 4.427658 4.776915 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389122 0.0704131 0.0657429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6405683301 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6007164881 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.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= 0.000001 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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1472. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2785 1510. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1823. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2191 1115. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000061 0.000005589 0.000002153 2 9 0.000002876 0.000004281 0.000002007 3 9 -0.000002745 -0.000002381 -0.000001234 4 8 -0.000001078 -0.000001335 -0.000000627 5 7 0.000004772 -0.000001187 0.000000099 6 7 0.000004651 -0.000003750 -0.000000834 7 7 0.000007256 -0.000003072 -0.000000264 8 7 -0.000001443 0.000001269 0.000000377 9 7 -0.000003654 -0.000007408 -0.000003325 10 6 0.000006172 -0.000004741 -0.000001034 11 6 0.000006366 -0.000000845 0.000000378 12 6 0.000003123 0.000000567 0.000000618 13 6 0.000000281 0.000000730 0.000000341 14 6 -0.000001093 0.000003166 0.000001072 15 6 -0.000004046 0.000003316 0.000000775 16 6 -0.000000926 0.000003172 0.000001105 17 6 -0.000000159 0.000004006 0.000001522 18 6 -0.000001096 0.000001658 0.000000516 19 6 -0.000003022 -0.000006000 -0.000002490 20 6 -0.000001637 -0.000000224 -0.000000314 21 6 -0.000000883 -0.000000084 -0.000000203 22 6 -0.000001520 -0.000001823 -0.000000850 23 6 -0.000002739 -0.000003926 -0.000001925 24 6 -0.000003406 -0.000004176 -0.000002180 25 6 -0.000002954 -0.000002268 -0.000001234 26 6 0.000000169 0.000000872 0.000000334 27 6 -0.000001263 -0.000000832 -0.000000493 28 6 -0.000001325 -0.000000722 -0.000000484 29 6 -0.000000065 0.000001024 0.000000422 30 6 0.000001377 0.000002736 0.000001208 31 6 0.000001456 0.000002610 0.000001161 32 1 0.000006559 -0.000006667 -0.000001746 33 1 0.000006842 0.000000875 0.000001193 34 1 -0.000001300 -0.000001156 -0.000000601 35 1 -0.000000091 0.000004780 0.000001825 36 1 0.000000113 0.000004826 0.000001868 37 1 0.000000144 0.000001519 0.000000613 38 1 -0.000000787 -0.000001738 -0.000000745 39 1 -0.000004391 -0.000005815 -0.000002770 40 1 -0.000003489 -0.000002512 -0.000001386 41 1 -0.000002282 -0.000002247 -0.000001141 42 1 -0.000000173 0.000001064 0.000000393 43 1 0.000002420 0.000004153 0.000001891 44 1 0.000004066 0.000002326 0.000001389 45 1 0.000003097 0.000000077 0.000000413 46 1 -0.000005035 0.000001781 0.000000044 47 1 -0.000004971 0.000005017 0.000001335 48 1 -0.000004229 0.000003498 0.000000829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007408 RMS 0.000002781 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 0.000000036 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= 3.55D-11 DEPred=-2.56D-11 R=-1.39D+00 Trust test=-1.39D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-3.25046486D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18302827D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004361 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 0.00000 0.00000 0.00000 0.00000 3.27146 R2 3.23498 0.00000 0.00000 -0.00000 -0.00000 3.23498 R3 2.56207 0.00000 0.00000 -0.00000 -0.00000 2.56207 R4 2.53989 -0.00000 0.00000 -0.00000 -0.00000 2.53989 R5 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R6 1.83791 -0.00000 0.00000 -0.00000 -0.00000 1.83791 R7 2.54863 0.00000 0.00000 -0.00000 -0.00000 2.54863 R8 2.53712 0.00000 0.00000 -0.00000 -0.00000 2.53712 R9 2.72579 0.00000 0.00000 0.00000 0.00000 2.72579 R10 2.49241 -0.00000 0.00000 0.00000 0.00000 2.49241 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49187 -0.00000 0.00000 0.00000 0.00000 2.49187 R13 2.45953 0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60092 -0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19096 -0.00000 0.00000 0.00000 0.00000 2.19096 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92501 -0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05480 -0.00000 0.00000 -0.00000 -0.00000 2.05480 R21 2.94839 0.00000 0.00000 -0.00000 -0.00000 2.94839 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05907 0.00000 0.00000 0.00000 0.00000 2.05907 R26 2.05670 -0.00000 0.00000 -0.00000 -0.00000 2.05670 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58397 -0.00000 0.00000 -0.00000 -0.00000 2.58397 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69667 0.00000 0.00000 0.00000 0.00000 2.69667 R33 2.64352 -0.00000 0.00000 0.00000 0.00000 2.64352 R34 2.64236 -0.00000 0.00000 -0.00000 -0.00000 2.64236 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R38 2.04119 0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64087 0.00000 0.00000 0.00000 0.00000 2.64087 R40 2.61221 0.00000 0.00000 0.00000 0.00000 2.61221 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62874 -0.00000 0.00000 -0.00000 -0.00000 2.62874 R44 2.62672 0.00000 0.00000 -0.00000 -0.00000 2.62672 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 -0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85433 0.00000 0.00000 -0.00000 -0.00000 1.85433 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12737 -0.00000 0.00000 -0.00000 -0.00000 2.12737 A5 2.23743 -0.00000 0.00000 -0.00000 -0.00000 2.23743 A6 1.78478 -0.00000 0.00000 -0.00000 -0.00000 1.78478 A7 1.78531 0.00000 0.00000 0.00000 0.00000 1.78531 A8 1.95806 -0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01154 0.00000 0.00000 0.00000 0.00000 2.01154 A10 2.12122 -0.00000 0.00000 -0.00000 -0.00000 2.12122 A11 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13894 0.00000 0.00000 0.00000 0.00000 2.13895 A14 2.21680 0.00000 0.00000 -0.00000 -0.00000 2.21680 A15 1.97138 -0.00000 0.00000 -0.00000 -0.00000 1.97138 A16 1.87805 0.00000 0.00000 -0.00000 -0.00000 1.87805 A17 1.88557 0.00000 0.00000 0.00000 0.00000 1.88557 A18 1.93271 0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.89600 0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89846 -0.00000 0.00000 -0.00000 -0.00000 1.89845 A21 1.91363 -0.00000 0.00000 0.00000 0.00000 1.91363 A22 1.92781 -0.00000 0.00000 0.00000 0.00000 1.92781 A23 1.86737 0.00000 0.00000 -0.00000 -0.00000 1.86737 A24 1.90082 0.00000 0.00000 0.00000 0.00000 1.90082 A25 1.93953 -0.00000 0.00000 -0.00000 -0.00000 1.93953 A26 1.91474 -0.00000 0.00000 -0.00000 -0.00000 1.91474 A27 1.94185 -0.00000 0.00000 0.00000 0.00000 1.94185 A28 1.91654 0.00000 0.00000 0.00000 0.00000 1.91655 A29 1.87956 0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.91611 -0.00000 0.00000 -0.00000 -0.00000 1.91611 A31 1.91165 0.00000 0.00000 -0.00000 -0.00000 1.91165 A32 1.89729 -0.00000 0.00000 -0.00000 -0.00000 1.89729 A33 1.91840 0.00000 0.00000 -0.00000 -0.00000 1.91840 A34 1.92619 -0.00000 0.00000 0.00000 0.00000 1.92619 A35 1.92875 -0.00000 0.00000 -0.00000 -0.00000 1.92875 A36 1.89860 0.00000 0.00000 0.00000 0.00000 1.89860 A37 1.89715 0.00000 0.00000 0.00000 0.00000 1.89715 A38 1.89412 0.00000 0.00000 -0.00000 -0.00000 1.89412 A39 1.98586 -0.00000 0.00000 -0.00000 -0.00000 1.98586 A40 2.15092 -0.00000 0.00000 -0.00000 -0.00000 2.15091 A41 2.14637 0.00000 0.00000 0.00000 0.00000 2.14637 A42 1.92942 0.00000 0.00000 0.00000 0.00000 1.92942 A43 2.10526 -0.00000 0.00000 -0.00000 -0.00000 2.10526 A44 2.24838 0.00000 0.00000 0.00000 0.00000 2.24839 A45 1.98930 0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08563 0.00000 0.00000 0.00000 0.00000 2.08563 A47 2.20822 -0.00000 0.00000 -0.00000 -0.00000 2.20822 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.09200 -0.00000 0.00000 0.00000 0.00000 2.09200 A50 2.07558 0.00000 0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09869 -0.00000 0.00000 0.00000 0.00000 2.09869 A53 2.07607 -0.00000 0.00000 -0.00000 -0.00000 2.07607 A54 2.08995 -0.00000 0.00000 0.00000 0.00000 2.08995 A55 2.09985 0.00000 0.00000 0.00000 0.00000 2.09985 A56 2.09336 -0.00000 0.00000 -0.00000 -0.00000 2.09336 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09498 0.00000 0.00000 0.00000 0.00000 2.09498 A59 2.09444 -0.00000 0.00000 -0.00000 -0.00000 2.09444 A60 2.08976 -0.00000 0.00000 0.00000 0.00000 2.08976 A61 2.09333 -0.00000 0.00000 0.00000 0.00000 2.09333 A62 2.10009 0.00000 0.00000 -0.00000 -0.00000 2.10009 A63 2.10828 0.00000 0.00000 0.00000 0.00000 2.10828 A64 2.08217 0.00000 0.00000 0.00000 0.00000 2.08217 A65 2.09272 -0.00000 0.00000 -0.00000 -0.00000 2.09272 A66 2.10367 0.00000 0.00000 0.00000 0.00000 2.10367 A67 2.13468 0.00000 0.00000 -0.00000 -0.00000 2.13468 A68 2.04482 -0.00000 0.00000 0.00000 0.00000 2.04482 A69 2.08939 0.00000 0.00000 0.00000 0.00000 2.08939 A70 2.09042 -0.00000 0.00000 0.00000 0.00000 2.09042 A71 2.10338 0.00000 0.00000 -0.00000 -0.00000 2.10338 A72 2.06839 -0.00000 0.00000 -0.00000 -0.00000 2.06839 A73 2.07459 0.00000 0.00000 0.00000 0.00000 2.07459 A74 2.14020 -0.00000 0.00000 -0.00000 -0.00000 2.14020 A75 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 A76 2.09992 -0.00000 0.00000 0.00000 0.00000 2.09992 A77 2.12063 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000262 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-2.208314D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902580 8.103120 6.706884 2 9 0 -1.698126 11.030786 3.033331 3 9 0 2.321029 9.169908 -0.074349 4 8 0 1.177339 8.315328 4.492178 5 7 0 1.079692 11.286605 4.980816 6 7 0 2.365415 11.070286 5.325852 7 7 0 2.158788 13.024902 4.211946 8 7 0 -0.480472 7.326298 6.511773 9 7 0 3.576966 4.015001 12.028690 10 6 0 2.968371 12.139995 4.844458 11 6 0 0.977455 12.448230 4.315452 12 6 0 0.046927 10.313776 5.240816 13 6 0 0.063491 9.133604 4.239441 14 6 0 -1.258096 8.319210 4.395841 15 6 0 -1.262424 7.089529 3.487060 16 6 0 -1.427851 7.895334 5.824283 17 6 0 -2.170528 7.374832 8.072251 18 6 0 -0.877191 7.027846 7.795469 19 6 0 2.820686 4.525162 11.313146 20 6 0 0.069109 6.385340 8.712505 21 6 0 -0.209322 6.270871 10.078622 22 6 0 0.686399 5.659963 10.934116 23 6 0 1.889790 5.153228 10.432609 24 6 0 2.181313 5.264778 9.070423 25 6 0 1.275669 5.875426 8.223236 26 6 0 0.192686 9.629688 2.811837 27 6 0 1.221282 9.171725 1.994929 28 6 0 1.317595 9.628082 0.693551 29 6 0 0.423875 10.533477 0.153340 30 6 0 -0.604500 11.000369 0.960169 31 6 0 -0.698082 10.542395 2.259021 32 1 0 4.029040 12.289354 4.960828 33 1 0 0.037769 12.824089 3.946433 34 1 0 0.992099 7.854236 5.328238 35 1 0 -2.085127 8.975005 4.125273 36 1 0 -2.727369 7.232174 8.981967 37 1 0 -1.127486 6.672755 10.482540 38 1 0 0.464560 5.578141 11.988069 39 1 0 3.110591 4.872169 8.684029 40 1 0 1.494836 5.956564 7.169183 41 1 0 1.937695 8.464912 2.381614 42 1 0 0.534336 10.864940 -0.868188 43 1 0 -1.329095 11.713555 0.596359 44 1 0 -0.907540 10.831504 5.209370 45 1 0 0.199111 9.920982 6.243256 46 1 0 -0.411957 6.452178 3.721621 47 1 0 -2.177918 6.518004 3.627583 48 1 0 -1.197609 7.387359 2.442087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849425 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647116 4.215477 4.784506 0.000000 5 N 5.382599 3.402119 5.619254 3.012770 0.000000 6 N 6.201862 4.665788 5.724996 3.113893 1.348677 7 N 7.487730 4.499046 5.767116 4.818906 2.185701 8 N 2.551103 5.225464 7.390826 2.793794 4.523491 9 N 9.328390 12.568386 13.214915 9.002780 10.430011 10 C 7.364309 5.127058 5.782312 4.237921 2.077012 11 C 6.297110 3.288117 5.641183 4.141505 1.342585 12 C 3.966856 2.903843 5.893297 2.414970 1.442428 13 C 3.993463 2.856098 4.868940 1.405029 2.493534 14 C 2.844634 3.066383 5.789337 2.437343 3.822680 15 C 3.752965 3.991142 5.463767 2.909517 5.033117 16 C 1.731180 4.206367 7.104400 2.955996 4.301154 17 C 1.711879 6.243387 9.474359 4.990959 5.951711 18 C 2.538392 6.274984 8.760769 4.097613 5.467054 19 C 8.171610 11.458540 12.308467 7.974432 9.425846 20 C 3.975452 7.546940 9.488612 4.771183 6.242530 21 C 4.688219 8.631886 10.857712 6.108273 7.266827 22 C 6.059643 9.846527 11.669534 6.985023 8.200948 23 C 6.749052 10.107826 11.256813 6.767214 8.246006 24 C 6.283985 9.205617 9.944668 5.592330 7.362123 25 C 4.971891 7.896601 8.988676 4.459102 6.311303 26 C 5.204082 2.363748 3.615427 2.349602 2.869951 27 C 6.352218 3.613493 2.343365 2.640378 3.661733 28 C 7.503037 4.066538 1.344051 4.021512 4.603036 29 C 7.740857 3.611725 2.347415 4.930862 4.929687 30 C 6.833737 2.344130 3.602713 4.781159 4.368528 31 C 5.531126 1.355791 4.055043 3.669335 3.335040 32 H 8.283757 6.172493 6.164516 4.913727 3.115215 33 H 6.209129 2.657635 5.893471 4.682454 2.125890 34 H 4.138977 4.753355 5.717079 0.972583 3.451018 35 H 2.844842 2.359734 6.090076 3.348652 4.011424 36 H 2.442386 7.132676 10.547891 6.047989 6.851375 37 H 4.410496 8.649207 11.383142 6.625308 7.511871 38 H 6.753078 10.704947 12.721996 8.011781 9.059059 39 H 7.106783 9.642755 9.787908 5.758857 7.680061 40 H 4.915149 7.283407 7.967241 3.582029 5.776732 41 H 6.501316 4.497515 2.583740 2.248332 3.931154 42 H 8.764802 4.498138 2.587584 5.970552 5.889487 43 H 7.269774 2.557575 4.499266 5.745220 5.020757 44 H 3.696865 2.323766 6.411104 3.345478 2.051449 45 H 3.624922 3.890346 6.706622 2.569304 2.057694 46 H 4.223814 4.805375 5.409682 2.567284 5.213662 47 H 3.538337 4.576958 6.401360 3.903287 5.931510 48 H 4.648412 3.724869 4.678755 3.271754 5.180286 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850045 6.687974 0.000000 9 N 9.806781 12.012121 7.606830 0.000000 10 C 1.318929 1.355934 6.151922 10.862740 0.000000 11 C 2.201379 1.318640 5.760518 11.720531 2.082932 12 C 2.440272 3.587302 3.289150 9.910145 3.467998 13 C 3.198418 4.419641 2.953937 9.960774 4.224069 14 C 4.643616 5.818286 2.463279 10.008218 5.715127 15 C 5.691116 6.889036 3.133114 10.287462 6.726765 16 C 4.971682 6.463442 1.301527 8.865655 6.189020 17 C 6.463271 8.097421 2.300812 7.744389 7.715809 18 C 5.740629 7.617314 1.376348 6.843750 7.044918 19 C 8.882208 11.095528 6.465074 1.159408 9.992568 20 C 6.220222 8.288882 2.455740 5.377792 7.515554 21 C 7.228588 9.254338 3.729592 4.819511 8.481794 22 C 7.971406 10.079575 4.867789 3.501339 9.180531 23 C 7.830502 10.036546 5.070831 2.586426 9.011420 24 C 6.910835 9.155591 4.228670 3.501590 8.108444 25 C 6.047227 8.245323 2.849239 4.820647 7.316161 26 C 3.621650 4.165734 4.410020 11.310546 4.258828 27 C 4.001078 4.543243 5.167538 11.524644 4.470208 28 C 4.963476 4.962368 6.510221 12.849001 5.124919 29 C 5.550911 5.068471 7.178685 13.908862 5.573324 30 C 5.280575 4.723193 6.658416 13.740167 5.399246 31 C 4.366822 4.258927 5.336341 12.503173 4.762319 32 H 2.094521 2.144691 6.882809 10.891463 1.077437 33 H 3.224369 2.146985 6.088945 12.467912 3.140519 34 H 3.496996 5.416923 1.961617 8.143545 4.744199 35 H 5.063489 5.866856 3.314896 10.914437 6.006016 36 H 7.350832 8.954515 3.340548 7.705670 8.581792 37 H 7.624308 9.511557 4.075872 5.620152 8.857467 38 H 8.840930 10.899208 5.825715 3.483120 10.017893 39 H 7.088674 9.347327 4.861808 3.484107 8.220939 40 H 5.505083 7.690741 2.492028 5.632028 6.768344 41 H 3.954675 4.918588 4.919573 10.749651 4.542480 42 H 6.462287 5.754307 8.247161 14.916727 6.339134 43 H 6.035835 5.192055 7.413522 14.629948 6.057756 44 H 3.283720 3.899771 3.763657 10.633844 4.107066 45 H 2.618282 4.195340 2.695611 8.930944 3.814375 46 H 5.622657 7.074592 2.924676 9.531985 6.711083 47 H 6.652012 7.841443 3.442850 10.486292 7.718281 48 H 5.880068 6.795565 4.132839 11.228193 6.761237 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439164 1.547847 0.000000 14 C 4.696058 2.528905 1.560221 0.000000 15 C 5.866768 3.896900 2.549975 1.529058 0.000000 16 C 5.365718 2.892104 2.503825 1.499645 2.477762 17 C 7.054268 4.644516 4.772269 3.903892 4.682951 18 C 6.703043 4.263517 4.238447 3.656526 4.326037 19 C 10.730341 8.836005 8.881282 8.881462 9.192138 20 C 7.544388 5.242683 5.249885 4.912730 5.438212 21 C 8.531256 6.309922 6.508894 6.131038 6.725171 22 C 9.485356 7.381095 7.567884 7.321318 7.829445 23 C 9.563944 7.548650 7.585123 7.508342 7.869331 24 C 8.698334 6.686844 6.541512 6.558263 6.809038 25 C 7.652546 5.486673 5.287317 5.200096 5.508841 26 C 3.289513 2.527678 1.516853 2.516185 3.004277 27 C 4.022408 3.635818 2.525820 3.555063 3.568023 28 C 4.602945 4.770995 3.793498 4.696199 4.572138 29 C 4.614748 5.106149 4.334252 5.072555 5.081149 30 C 3.982061 4.384029 3.832056 4.406773 4.702416 31 C 3.266273 3.081948 2.546910 3.134034 3.707944 32 H 3.123128 4.454046 5.119057 6.635893 7.563715 33 H 1.077244 2.824391 3.702187 4.709052 5.898026 34 H 4.704331 2.636347 1.919525 2.479706 3.009583 35 H 4.634530 2.753615 2.157486 1.089612 2.153875 36 H 7.918922 5.584730 5.822018 4.936898 5.688622 37 H 8.707460 6.489372 6.815459 6.306804 7.009183 38 H 10.311655 8.253852 8.534835 8.253662 8.805335 39 H 9.001747 7.131118 6.870154 7.025388 7.144819 40 H 7.110077 4.979994 4.552551 4.566417 4.737524 41 H 4.530851 3.894654 2.722372 3.780399 3.654375 42 H 5.438133 6.153152 5.413603 6.115845 6.037406 43 H 4.437519 5.042202 4.676269 5.095359 5.453642 44 H 2.639336 1.086296 2.183238 2.663896 4.134571 45 H 3.272496 1.087351 2.157227 2.846413 4.213055 46 H 6.183505 4.174980 2.772045 2.157853 1.088361 47 H 6.752564 4.686186 3.498521 2.163478 1.088354 48 H 5.818318 4.236233 2.805393 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715941 6.598200 5.684345 0.000000 20 C 3.586474 2.530809 1.466033 4.218385 0.000000 21 C 4.714137 3.015060 2.496367 3.708436 1.398893 22 C 5.964673 4.392388 3.763910 2.446757 2.417182 23 C 6.305756 5.195479 4.257333 1.427018 2.791368 24 C 5.521170 4.938339 3.753447 2.446555 2.417679 25 C 4.140534 3.761288 2.479085 3.709156 1.398278 26 C 3.835226 6.192020 5.722832 10.258403 6.734905 27 C 4.828150 7.187979 6.530395 10.534600 7.363238 28 C 6.071599 8.466957 7.874995 11.877495 8.739435 29 C 6.522904 8.911628 8.507899 12.899062 9.517993 30 C 5.829130 8.135028 7.910539 12.682442 9.047152 31 C 4.500065 6.781976 6.560212 11.426548 7.714735 32 H 7.059081 8.501067 7.732384 10.104194 8.038253 33 H 5.474211 7.182851 7.017739 11.440510 8.010862 34 H 2.470609 4.214457 3.203809 7.088412 3.803003 35 H 2.117625 4.259868 4.326762 9.774130 5.691203 36 H 3.478433 1.076107 2.207416 6.598729 2.934285 37 H 4.825378 2.718518 2.721964 4.570572 2.155799 38 H 6.851486 5.050289 4.634634 2.667511 3.396656 39 H 6.157526 5.876037 4.619403 2.667717 3.397221 40 H 3.756287 4.032606 2.677012 4.580307 2.144386 41 H 4.848020 7.102755 6.268857 9.801713 6.920724 42 H 7.580100 9.971389 9.579909 13.921389 10.586451 43 H 6.474547 8.684555 8.601585 13.555191 9.809010 44 H 3.044657 4.662597 4.599635 9.535497 5.744055 45 H 2.631690 3.929796 3.455144 7.854382 4.314493 46 H 2.745164 4.782451 4.140540 8.473171 5.014461 47 H 2.699099 4.526509 4.395806 9.382182 5.560860 48 H 3.427872 5.713622 5.374999 10.150594 6.475088 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421629 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015574 9.053943 8.999724 7.885238 6.674622 27 C 8.706760 9.619128 9.369614 8.139319 7.047010 28 C 10.083745 11.000616 10.733172 9.484536 8.413105 29 C 10.820442 11.834068 11.694415 10.505339 9.356613 30 C 10.279616 11.387097 11.407790 10.316685 9.085825 31 C 8.923618 10.050482 10.126586 9.085118 7.826120 32 H 8.965360 9.529021 9.243434 8.345511 7.704728 33 H 8.978277 10.028615 10.214821 9.380471 8.252718 34 H 5.149428 6.027781 5.844305 4.703560 3.518112 35 H 6.802451 8.064192 8.377853 7.511511 6.139677 36 H 2.909865 4.235155 5.267308 5.289010 4.294269 37 H 1.080595 2.125993 3.378670 3.863240 3.393426 38 H 2.140088 1.080150 2.152042 3.399719 3.862673 39 H 3.863039 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286582 9.087286 8.705635 7.418921 6.424038 42 H 11.895006 12.899972 12.734557 11.526073 10.397058 43 H 10.990451 12.148144 12.253609 11.212469 9.951773 44 H 6.707943 7.877702 8.206711 7.445615 6.197782 45 H 5.310383 6.355934 6.568147 5.796744 4.630963 46 H 6.362813 7.338533 7.212674 6.061737 4.842030 47 H 6.749248 7.894680 8.044703 7.085053 5.784479 48 H 7.780741 8.868367 8.852786 7.736750 6.467204 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425216 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390002 2.373276 2.711019 2.385951 1.380404 32 H 5.139028 5.138062 5.713490 6.260372 6.255914 33 H 3.393450 4.306836 4.736418 4.447868 3.557561 34 H 3.181755 3.591553 4.973209 5.854979 5.614919 35 H 2.709641 3.938198 4.876653 4.949766 4.038842 36 H 7.235005 8.256658 9.528901 9.938491 9.113458 37 H 8.326223 9.154294 10.513643 11.135720 10.472694 38 H 10.034549 10.646564 12.028958 12.830347 12.335235 39 H 8.101284 8.173110 9.470021 10.584966 10.536354 40 H 5.845845 6.097950 7.446158 8.444948 8.270372 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898797 4.197545 5.176107 5.236881 4.263340 45 H 3.443766 4.433339 5.668864 6.124764 5.451778 46 H 3.360040 3.611768 4.716665 5.485275 5.324353 47 H 3.995971 4.611112 5.522657 5.913012 5.448150 48 H 2.664147 3.038905 3.795323 4.214930 3.949899 31 32 33 34 35 31 C 0.000000 32 H 5.718157 0.000000 33 H 2.931716 4.152732 0.000000 34 H 4.416221 5.387789 5.245909 0.000000 35 H 2.804194 7.004720 4.399332 3.488920 0.000000 36 H 7.763606 9.348460 8.016989 5.250823 5.199751 37 H 9.098613 9.414098 9.050824 5.696961 6.828782 38 H 10.984076 10.350266 10.832997 7.057779 8.936618 39 H 9.377536 8.349876 9.752953 4.964078 8.038097 40 H 7.067421 7.169607 7.724770 2.691279 5.585026 41 H 3.358316 5.064823 5.006076 3.154310 4.414027 42 H 3.376734 6.944015 5.221630 6.904317 5.947109 43 H 2.129375 6.934678 3.784786 6.532455 4.530395 44 H 2.971871 5.153341 2.541459 3.533678 2.451238 45 H 4.131009 4.682111 3.705328 2.395313 3.255528 46 H 4.353268 7.438462 6.391716 2.553108 3.054027 47 H 4.500956 8.579765 6.691610 3.837545 2.508617 48 H 3.199578 7.595491 5.774708 3.652761 2.478190 36 37 38 39 40 36 H 0.000000 37 H 2.263690 0.000000 38 H 4.686244 2.449369 0.000000 39 H 6.303980 4.943485 4.291451 0.000000 40 H 4.768688 4.285772 4.942300 2.466036 0.000000 41 H 8.176009 8.844895 10.138420 7.348737 5.422984 42 H 10.993693 12.213726 13.901024 11.566990 9.466470 43 H 9.610223 11.098959 13.062602 11.485895 9.182568 44 H 5.522630 6.719366 8.685116 7.983252 5.777311 45 H 4.826439 5.502942 7.206497 6.318592 4.272336 46 H 5.800066 6.802254 8.358611 6.287310 3.970791 47 H 5.429675 6.936699 8.818376 7.499650 5.132959 48 H 6.718205 8.072450 9.857071 7.990533 5.625111 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657502 6.246347 4.715464 0.000000 45 H 4.478291 7.181648 6.118511 1.767101 0.000000 46 H 3.371585 6.436947 6.187931 4.651612 4.331817 47 H 4.720292 6.816461 6.074748 4.766781 4.906350 48 H 3.315858 5.104031 4.705313 4.427656 4.776919 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389119 0.0704133 0.0657428 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6403552139 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6005033776 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= 0.000000 -0.000018 0.000020 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1123. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1301 829. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1665. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2000 60. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000185 0.000005662 0.000002188 2 9 0.000002876 0.000004327 0.000001981 3 9 -0.000002691 -0.000002393 -0.000001292 4 8 -0.000001130 -0.000001326 -0.000000590 5 7 0.000004647 -0.000001298 -0.000000061 6 7 0.000004625 -0.000003623 -0.000000698 7 7 0.000007299 -0.000003145 -0.000000340 8 7 -0.000001454 0.000001260 0.000000259 9 7 -0.000003679 -0.000007416 -0.000003338 10 6 0.000006231 -0.000004706 -0.000001070 11 6 0.000006449 -0.000000783 0.000000557 12 6 0.000003066 0.000000454 0.000000564 13 6 0.000000361 0.000000860 0.000000317 14 6 -0.000001151 0.000003085 0.000001128 15 6 -0.000004019 0.000003445 0.000000846 16 6 -0.000000970 0.000003142 0.000001049 17 6 -0.000000313 0.000004052 0.000001537 18 6 -0.000001133 0.000001646 0.000000528 19 6 -0.000003174 -0.000005871 -0.000002659 20 6 -0.000001629 -0.000000245 -0.000000243 21 6 -0.000000852 -0.000000054 -0.000000100 22 6 -0.000001329 -0.000001874 -0.000000938 23 6 -0.000002736 -0.000003950 -0.000001848 24 6 -0.000003475 -0.000004215 -0.000002033 25 6 -0.000002814 -0.000002406 -0.000001254 26 6 0.000000158 0.000000853 0.000000313 27 6 -0.000001261 -0.000000850 -0.000000447 28 6 -0.000001366 -0.000000744 -0.000000382 29 6 -0.000000047 0.000001068 0.000000340 30 6 0.000001350 0.000002734 0.000001248 31 6 0.000001483 0.000002541 0.000001183 32 1 0.000006552 -0.000006640 -0.000001761 33 1 0.000006825 0.000000850 0.000001196 34 1 -0.000001337 -0.000001129 -0.000000685 35 1 -0.000000102 0.000004726 0.000001812 36 1 0.000000136 0.000004806 0.000001891 37 1 0.000000156 0.000001591 0.000000622 38 1 -0.000000785 -0.000001692 -0.000000750 39 1 -0.000004422 -0.000005838 -0.000002786 40 1 -0.000003509 -0.000002532 -0.000001401 41 1 -0.000002287 -0.000002216 -0.000001148 42 1 -0.000000168 0.000001062 0.000000383 43 1 0.000002400 0.000004152 0.000001895 44 1 0.000004063 0.000002328 0.000001404 45 1 0.000003151 0.000000074 0.000000407 46 1 -0.000005020 0.000001752 0.000000055 47 1 -0.000004960 0.000005012 0.000001311 48 1 -0.000004200 0.000003465 0.000000811 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007416 RMS 0.000002782 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 0.000000046 Search for a local minimum. Step number 218 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 218 DE= 1.27D-11 DEPred=-2.21D-11 R=-5.77D-01 Trust test=-5.77D-01 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-5.34001696D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18302823D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005034 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 -0.00000 0.00000 -0.00000 -0.00000 3.27146 R2 3.23498 0.00000 0.00000 0.00000 0.00000 3.23498 R3 2.56207 0.00000 0.00000 0.00000 0.00000 2.56207 R4 2.53989 0.00000 0.00000 0.00000 0.00000 2.53989 R5 2.65512 -0.00000 0.00000 -0.00000 -0.00000 2.65512 R6 1.83791 -0.00000 0.00000 -0.00000 -0.00000 1.83791 R7 2.54863 0.00000 0.00000 0.00000 0.00000 2.54863 R8 2.53712 -0.00000 0.00000 0.00000 0.00000 2.53712 R9 2.72579 0.00000 0.00000 0.00000 0.00000 2.72579 R10 2.49241 0.00000 0.00000 -0.00000 -0.00000 2.49241 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49187 -0.00000 0.00000 -0.00000 -0.00000 2.49187 R13 2.45953 0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60092 0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19096 -0.00000 0.00000 -0.00000 -0.00000 2.19096 R16 2.03606 0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92501 -0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05480 0.00000 0.00000 0.00000 0.00000 2.05480 R21 2.94839 0.00000 0.00000 0.00000 0.00000 2.94839 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 -0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05907 -0.00000 0.00000 -0.00000 -0.00000 2.05907 R26 2.05670 0.00000 0.00000 -0.00000 -0.00000 2.05670 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58397 0.00000 0.00000 0.00000 0.00000 2.58397 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69667 -0.00000 0.00000 0.00000 0.00000 2.69667 R33 2.64352 -0.00000 0.00000 -0.00000 -0.00000 2.64352 R34 2.64236 0.00000 0.00000 0.00000 0.00000 2.64236 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64087 -0.00000 0.00000 0.00000 0.00000 2.64087 R40 2.61221 -0.00000 0.00000 -0.00000 -0.00000 2.61221 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62874 -0.00000 0.00000 0.00000 0.00000 2.62874 R44 2.62672 -0.00000 0.00000 0.00000 0.00000 2.62672 R45 2.61242 0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 -0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85433 -0.00000 0.00000 0.00000 0.00000 1.85433 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12737 0.00000 0.00000 0.00000 0.00000 2.12737 A5 2.23743 -0.00000 0.00000 -0.00000 -0.00000 2.23743 A6 1.78478 -0.00000 0.00000 -0.00000 -0.00000 1.78478 A7 1.78531 0.00000 0.00000 0.00000 0.00000 1.78531 A8 1.95806 0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01154 -0.00000 0.00000 0.00000 0.00000 2.01154 A10 2.12122 0.00000 0.00000 0.00000 0.00000 2.12122 A11 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13895 -0.00000 0.00000 -0.00000 -0.00000 2.13894 A14 2.21680 0.00000 0.00000 0.00000 0.00000 2.21680 A15 1.97138 0.00000 0.00000 0.00000 0.00000 1.97138 A16 1.87805 -0.00000 0.00000 0.00000 0.00000 1.87805 A17 1.88557 -0.00000 0.00000 -0.00000 -0.00000 1.88557 A18 1.93271 -0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.89600 -0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89845 0.00000 0.00000 0.00000 0.00000 1.89846 A21 1.91363 0.00000 0.00000 -0.00000 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-0.00298 D121 3.12265 -0.00000 0.00000 -0.00000 -0.00000 3.12265 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000306 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-2.923004D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902558 8.103166 6.706897 2 9 0 -1.698138 11.030767 3.033314 3 9 0 2.321060 9.169923 -0.074333 4 8 0 1.177347 8.315346 4.492190 5 7 0 1.079663 11.286623 4.980819 6 7 0 2.365385 11.070325 5.325875 7 7 0 2.158744 13.024929 4.211951 8 7 0 -0.480471 7.326284 6.511768 9 7 0 3.576948 4.014940 12.028667 10 6 0 2.968332 12.140038 4.844480 11 6 0 0.977418 12.448242 4.315447 12 6 0 0.046908 10.313781 5.240814 13 6 0 0.063492 9.133608 4.239442 14 6 0 -1.258087 8.319199 4.395837 15 6 0 -1.262394 7.089512 3.487065 16 6 0 -1.427845 7.895334 5.824282 17 6 0 -2.170507 7.374878 8.072265 18 6 0 -0.877182 7.027858 7.795471 19 6 0 2.820674 4.525115 11.313127 20 6 0 0.069114 6.385339 8.712503 21 6 0 -0.209281 6.270937 10.078633 22 6 0 0.686435 5.660015 10.934122 23 6 0 1.889783 5.153197 10.432596 24 6 0 2.181270 5.264680 9.070397 25 6 0 1.275631 5.875344 8.223215 26 6 0 0.192691 9.629689 2.811837 27 6 0 1.221298 9.171734 1.994938 28 6 0 1.317615 9.628088 0.693558 29 6 0 0.423889 10.533472 0.153339 30 6 0 -0.604498 11.000355 0.960159 31 6 0 -0.698084 10.542384 2.259012 32 1 0 4.028998 12.289414 4.960863 33 1 0 0.037732 12.824084 3.946413 34 1 0 0.992103 7.854245 5.328244 35 1 0 -2.085123 8.974983 4.125259 36 1 0 -2.727340 7.232240 8.981990 37 1 0 -1.127410 6.672889 10.482564 38 1 0 0.464626 5.578246 11.988085 39 1 0 3.110515 4.872007 8.683989 40 1 0 1.494769 5.956431 7.169152 41 1 0 1.937717 8.464932 2.381630 42 1 0 0.534353 10.864933 -0.868190 43 1 0 -1.329098 11.713531 0.596342 44 1 0 -0.907565 10.831498 5.209362 45 1 0 0.199091 9.920991 6.243255 46 1 0 -0.411925 6.452170 3.721642 47 1 0 -2.177884 6.517980 3.627580 48 1 0 -1.197567 7.387335 2.442091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849401 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647104 4.215477 4.784507 0.000000 5 N 5.382548 3.402120 5.619257 3.012770 0.000000 6 N 6.201812 4.665792 5.725009 3.113900 1.348677 7 N 7.487676 4.499046 5.767117 4.818905 2.185701 8 N 2.551103 5.225472 7.390825 2.793797 4.523506 9 N 9.328388 12.568403 13.214905 9.002781 10.430051 10 C 7.364257 5.127060 5.782323 4.237924 2.077012 11 C 6.297058 3.288115 5.641180 4.141502 1.342585 12 C 3.966809 2.903844 5.893297 2.414969 1.442428 13 C 3.993445 2.856099 4.868940 1.405029 2.493534 14 C 2.844636 3.066385 5.789339 2.437343 3.822680 15 C 3.752993 3.991147 5.463772 2.909516 5.033117 16 C 1.731179 4.206365 7.104401 2.955995 4.301147 17 C 1.711879 6.243372 9.474356 4.990947 5.951671 18 C 2.538391 6.274982 8.760765 4.097607 5.467045 19 C 8.171608 11.458555 12.308456 7.974432 9.425881 20 C 3.975452 7.546945 9.488607 4.771180 6.242536 21 C 4.688220 8.631871 10.857691 6.108248 7.266786 22 C 6.059643 9.846519 11.669512 6.985003 8.200924 23 C 6.749050 10.107838 11.256804 6.767213 8.246034 24 C 6.283982 9.205647 9.944674 5.592352 7.362199 25 C 4.971888 7.896630 8.988685 4.459127 6.311376 26 C 5.204069 2.363748 3.615427 2.349602 2.869953 27 C 6.352212 3.613493 2.343365 2.640379 3.661735 28 C 7.503032 4.066538 1.344051 4.021513 4.603039 29 C 7.740850 3.611724 2.347415 4.930863 4.929690 30 C 6.833724 2.344130 3.602712 4.781159 4.368531 31 C 5.531110 1.355791 4.055043 3.669335 3.335042 32 H 8.283705 6.172497 6.164533 4.913733 3.115215 33 H 6.209078 2.657627 5.893461 4.682448 2.125889 34 H 4.138965 4.753356 5.717077 0.972583 3.451027 35 H 2.844841 2.359735 6.090076 3.348653 4.011425 36 H 2.442388 7.132658 10.547888 6.047976 6.851325 37 H 4.410499 8.649171 11.383110 6.625266 7.511784 38 H 6.753080 10.704927 12.721966 8.011750 9.059007 39 H 7.106780 9.642801 9.787927 5.758898 7.680177 40 H 4.915143 7.283454 7.967268 3.582089 5.776855 41 H 6.501313 4.497515 2.583741 2.248333 3.931155 42 H 8.764797 4.498138 2.587583 5.970553 5.889490 43 H 7.269759 2.557575 4.499266 5.745221 5.020759 44 H 3.696811 2.323768 6.411106 3.345477 2.051449 45 H 3.624870 3.890348 6.706621 2.569301 2.057693 46 H 4.223836 4.805381 5.409696 2.567286 5.213664 47 H 3.538384 4.576959 6.401363 3.903287 5.931511 48 H 4.648439 3.724878 4.678755 3.271748 5.180286 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850060 6.687988 0.000000 9 N 9.806823 12.012172 7.606828 0.000000 10 C 1.318929 1.355934 6.151937 10.862789 0.000000 11 C 2.201380 1.318640 5.760532 11.720576 2.082932 12 C 2.440272 3.587302 3.289163 9.910174 3.467998 13 C 3.198424 4.419640 2.953943 9.960781 4.224072 14 C 4.643621 5.818286 2.463277 10.008212 5.715130 15 C 5.691122 6.889037 3.133096 10.287429 6.726769 16 C 4.971677 6.463435 1.301527 8.865653 6.189014 17 C 6.463227 8.097378 2.300812 7.744388 7.715764 18 C 5.740617 7.617305 1.376347 6.843748 7.044907 19 C 8.882244 11.095571 6.465072 1.159408 9.992610 20 C 6.220225 8.288889 2.455740 5.377791 7.515559 21 C 7.228536 9.254292 3.729588 4.819511 8.481741 22 C 7.971371 10.079546 4.867785 3.501338 9.180495 23 C 7.830530 10.036580 5.070829 2.586426 9.011452 24 C 6.910923 9.155680 4.228671 3.501590 8.108538 25 C 6.047311 8.245405 2.849241 4.820646 7.316248 26 C 3.621659 4.165734 4.410023 11.310550 4.258835 27 C 4.001090 4.543244 5.167539 11.524641 4.470217 28 C 4.963489 4.962370 6.510221 12.848996 5.124930 29 C 5.550923 5.068472 7.178686 13.908863 5.573333 30 C 5.280585 4.723194 6.658419 13.740174 5.399254 31 C 4.366830 4.258928 5.336346 12.503183 4.762325 32 H 2.094521 2.144691 6.882825 10.891516 1.077437 33 H 3.224369 2.146985 6.088956 12.467955 3.140519 34 H 3.497010 5.416931 1.961618 8.143547 4.744210 35 H 5.063492 5.866855 3.314897 10.914437 6.006019 36 H 7.350777 8.954459 3.340548 7.705668 8.581733 37 H 7.624205 9.511457 4.075865 5.620152 8.857359 38 H 8.840863 10.899147 5.825710 3.483119 10.017822 39 H 7.088815 9.347467 4.861810 3.484106 8.221091 40 H 5.505230 7.690876 2.492032 5.632029 6.768492 41 H 3.954687 4.918588 4.919572 10.749643 4.542488 42 H 6.462299 5.754308 8.247162 14.916726 6.339144 43 H 6.035843 5.192056 7.413526 14.629957 6.057763 44 H 3.283719 3.899772 3.763668 10.633873 4.107066 45 H 2.618278 4.195339 2.695628 8.930977 3.814372 46 H 5.622665 7.074596 2.924650 9.531939 6.711091 47 H 6.652018 7.841443 3.442834 10.486256 7.718285 48 H 5.880073 6.795565 4.132823 11.228156 6.761241 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439162 1.547846 0.000000 14 C 4.696056 2.528904 1.560223 0.000000 15 C 5.866768 3.896899 2.549975 1.529057 0.000000 16 C 5.365710 2.892096 2.503823 1.499645 2.477762 17 C 7.054229 4.644481 4.772255 3.903893 4.682966 18 C 6.703035 4.263509 4.238443 3.656524 4.326032 19 C 10.730380 8.836030 8.881288 8.881457 9.192107 20 C 7.544396 5.242688 5.249885 4.912727 5.438196 21 C 8.531217 6.309891 6.508874 6.131031 6.725168 22 C 9.485334 7.381077 7.567869 7.321311 7.829435 23 C 9.563974 7.548670 7.585128 7.508337 7.869304 24 C 8.698412 6.686900 6.541537 6.558260 6.808996 25 C 7.652618 5.486730 5.287344 5.200094 5.508801 26 C 3.289511 2.527679 1.516853 2.516187 3.004280 27 C 4.022406 3.635818 2.525820 3.555065 3.568027 28 C 4.602943 4.770996 3.793498 4.696201 4.572143 29 C 4.614747 5.106151 4.334252 5.072557 5.081155 30 C 3.982060 4.384030 3.832056 4.406774 4.702422 31 C 3.266271 3.081949 2.546910 3.134035 3.707948 32 H 3.123128 4.454047 5.119061 6.635897 7.563721 33 H 1.077243 2.824390 3.702181 4.709046 5.898021 34 H 4.704337 2.636353 1.919525 2.479702 3.009571 35 H 4.634529 2.753616 2.157487 1.089612 2.153875 36 H 7.918872 5.584689 5.822002 4.936900 5.688641 37 H 8.707372 6.489304 6.815420 6.306794 7.009194 38 H 10.311604 8.253815 8.534810 8.253654 8.805332 39 H 9.001867 7.131203 6.870196 7.025387 7.144766 40 H 7.110197 4.980090 4.552604 4.566417 4.737466 41 H 4.530848 3.894654 2.722372 3.780401 3.654377 42 H 5.438131 6.153153 5.413603 6.115847 6.037412 43 H 4.437518 5.042203 4.676269 5.095360 5.453648 44 H 2.639338 1.086296 2.183238 2.663895 4.134570 45 H 3.272497 1.087351 2.157226 2.846412 4.213051 46 H 6.183507 4.174979 2.772048 2.157853 1.088361 47 H 6.752562 4.686185 3.498521 2.163477 1.088354 48 H 5.818317 4.236232 2.805390 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715939 6.598198 5.684343 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714135 3.015063 2.496367 3.708436 1.398893 22 C 5.964670 4.392390 3.763910 2.446757 2.417182 23 C 6.305754 5.195478 4.257332 1.427018 2.791367 24 C 5.521169 4.938336 3.753446 2.446555 2.417678 25 C 4.140534 3.761284 2.479084 3.709155 1.398279 26 C 3.835224 6.192009 5.722828 10.258406 6.734904 27 C 4.828150 7.187972 6.530392 10.534597 7.363234 28 C 6.071599 8.466952 7.874992 11.877490 8.739431 29 C 6.522904 8.911622 8.507896 12.899062 9.517991 30 C 5.829129 8.135019 7.910536 12.682448 9.047152 31 C 4.500064 6.781964 6.560209 11.426556 7.714736 32 H 7.059077 8.501021 7.732372 10.104239 8.038257 33 H 5.474202 7.182815 7.017731 11.440548 8.010870 34 H 2.470605 4.214445 3.203802 7.088413 3.802999 35 H 2.117625 4.259869 4.326763 9.774130 5.691204 36 H 3.478434 1.076107 2.207416 6.598726 2.934283 37 H 4.825373 2.718525 2.721963 4.570573 2.155799 38 H 6.851483 5.050293 4.634634 2.667511 3.396655 39 H 6.157527 5.876033 4.619402 2.667716 3.397220 40 H 3.756287 4.032599 2.677010 4.580308 2.144386 41 H 4.848020 7.102750 6.268853 9.801705 6.920718 42 H 7.580100 9.971384 9.579906 13.921388 10.586448 43 H 6.474545 8.684544 8.601583 13.555199 9.809011 44 H 3.044648 4.662560 4.599627 9.535523 5.744061 45 H 2.631682 3.929754 3.455135 7.854411 4.314500 46 H 2.745161 4.782460 4.140528 8.473127 5.014436 47 H 2.699104 4.526539 4.395807 9.382149 5.560849 48 H 3.427872 5.713636 5.374994 10.150559 6.475071 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782773 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015554 9.053927 8.999726 7.885259 6.674644 27 C 8.706739 9.619109 9.369610 8.139333 7.047026 28 C 10.083724 11.000597 10.733167 9.484548 8.413119 29 C 10.820423 11.834052 11.694414 10.505355 9.356629 30 C 10.279599 11.387083 11.407794 10.316706 9.085846 31 C 8.923601 10.050470 10.126592 9.085141 7.826143 32 H 8.965302 9.528981 9.243468 8.345613 7.704820 33 H 8.978244 10.028598 10.214851 9.380542 8.252783 34 H 5.149406 6.027764 5.844305 4.703581 3.518138 35 H 6.802449 8.064190 8.377854 7.511515 6.139681 36 H 2.909872 4.235158 5.267305 5.289003 4.294262 37 H 1.080596 2.125994 3.378671 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399720 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136478 1.079651 41 H 8.286559 9.087265 8.705627 7.418931 6.424051 42 H 11.894987 12.899956 12.734555 11.526087 10.397073 43 H 10.990435 12.148132 12.253615 11.212492 9.951795 44 H 6.707915 7.877687 8.206731 7.445667 6.197832 45 H 5.310347 6.355914 6.568171 5.796809 4.631030 46 H 6.362802 7.338513 7.212635 6.061681 4.841976 47 H 6.749260 7.894680 8.044675 7.085001 5.784428 48 H 7.780735 8.868353 8.852755 7.736708 6.467165 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390002 2.373276 2.711019 2.385951 1.380404 32 H 5.139036 5.138075 5.713504 6.260385 6.255924 33 H 3.393441 4.306826 4.736408 4.447857 3.557551 34 H 3.181755 3.591552 4.973207 5.854978 5.614919 35 H 2.709641 3.938198 4.876653 4.949765 4.038841 36 H 7.234993 8.256651 9.528895 9.938483 9.113447 37 H 8.326186 9.154259 10.513609 11.135686 10.472659 38 H 10.034524 10.646535 12.028930 12.830321 12.335212 39 H 8.101321 8.173139 9.470047 10.584996 10.536390 40 H 5.845889 6.097988 7.446191 8.444982 8.270410 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140641 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898798 4.197546 5.176109 5.236884 4.263342 45 H 3.443766 4.433339 5.668864 6.124765 5.451779 46 H 3.360049 3.611780 4.716678 5.485289 5.324364 47 H 3.995972 4.611114 5.522660 5.913015 5.448152 48 H 2.664148 3.038904 3.795324 4.214936 3.949907 31 32 33 34 35 31 C 0.000000 32 H 5.718164 0.000000 33 H 2.931707 4.152732 0.000000 34 H 4.416221 5.387803 5.245911 0.000000 35 H 2.804193 7.004724 4.399327 3.488918 0.000000 36 H 7.763592 9.348399 8.016943 5.250810 5.199753 37 H 9.098577 9.413983 9.050747 5.696924 6.828776 38 H 10.984053 10.350188 10.832955 7.057754 8.936615 39 H 9.377576 8.350043 9.753059 4.964115 8.038102 40 H 7.067463 7.169765 7.724873 2.691340 5.585031 41 H 3.358316 5.064835 5.006066 3.154308 4.414027 42 H 3.376734 6.944029 5.221620 6.904316 5.947108 43 H 2.129375 6.934686 3.784777 6.532454 4.530394 44 H 2.971873 5.153341 2.541461 3.533682 2.451239 45 H 4.131010 4.682108 3.705330 2.395318 3.255530 46 H 4.353277 7.438473 6.391714 2.553092 3.054028 47 H 4.500957 8.579771 6.691603 3.837536 2.508616 48 H 3.199584 7.595497 5.774703 3.652745 2.478193 36 37 38 39 40 36 H 0.000000 37 H 2.263707 0.000000 38 H 4.686252 2.449371 0.000000 39 H 6.303971 4.943486 4.291451 0.000000 40 H 4.768677 4.285771 4.942301 2.466038 0.000000 41 H 8.176004 8.844860 10.138389 7.348762 5.423020 42 H 10.993686 12.213693 13.900998 11.567018 9.466501 43 H 9.610210 11.098925 13.062580 11.485933 9.182606 44 H 5.522587 6.719302 8.685083 7.983329 5.777393 45 H 4.826391 5.502864 7.206457 6.318687 4.272447 46 H 5.800079 6.802257 8.358599 6.287240 3.970713 47 H 5.429712 6.936735 8.818390 7.499577 5.132879 48 H 6.718225 8.072457 9.857063 7.990478 5.625057 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517424 0.000000 44 H 4.657503 6.246349 4.715467 0.000000 45 H 4.478289 7.181649 6.118512 1.767102 0.000000 46 H 3.371596 6.436961 6.187942 4.651611 4.331812 47 H 4.720295 6.816463 6.074750 4.766779 4.906348 48 H 3.315853 5.104037 4.705322 4.427658 4.776915 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389123 0.0704130 0.0657429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6405511927 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6006993508 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= 0.000004 0.000020 -0.000023 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1665. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1301 829. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 721. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2403 1380. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000101 0.000005625 0.000002196 2 9 0.000002898 0.000004202 0.000002013 3 9 -0.000002726 -0.000002397 -0.000001235 4 8 -0.000000983 -0.000001328 -0.000000741 5 7 0.000004731 -0.000001252 0.000000291 6 7 0.000004476 -0.000003738 -0.000001076 7 7 0.000007525 -0.000002989 -0.000000179 8 7 -0.000001414 0.000001241 0.000000248 9 7 -0.000003599 -0.000007421 -0.000003293 10 6 0.000006188 -0.000004592 -0.000001009 11 6 0.000006364 -0.000001120 0.000000324 12 6 0.000003192 0.000000720 0.000000645 13 6 0.000000140 0.000000658 0.000000326 14 6 -0.000001142 0.000003196 0.000001041 15 6 -0.000004045 0.000003359 0.000000770 16 6 -0.000000858 0.000003212 0.000001138 17 6 -0.000000315 0.000003986 0.000001457 18 6 -0.000001068 0.000001758 0.000000578 19 6 -0.000003210 -0.000005902 -0.000002629 20 6 -0.000001594 -0.000000276 -0.000000321 21 6 -0.000000909 -0.000000030 -0.000000133 22 6 -0.000001441 -0.000001898 -0.000000845 23 6 -0.000002612 -0.000003994 -0.000001887 24 6 -0.000003354 -0.000004197 -0.000002026 25 6 -0.000002982 -0.000002296 -0.000001288 26 6 0.000000149 0.000000857 0.000000394 27 6 -0.000001266 -0.000000838 -0.000000486 28 6 -0.000001292 -0.000000727 -0.000000465 29 6 -0.000000080 0.000001017 0.000000411 30 6 0.000001354 0.000002750 0.000001219 31 6 0.000001406 0.000002692 0.000001222 32 1 0.000006539 -0.000006678 -0.000001758 33 1 0.000006777 0.000000931 0.000001159 34 1 -0.000001305 -0.000001233 -0.000000531 35 1 -0.000000104 0.000004749 0.000001801 36 1 0.000000105 0.000004828 0.000001839 37 1 0.000000158 0.000001503 0.000000604 38 1 -0.000000796 -0.000001724 -0.000000756 39 1 -0.000004423 -0.000005803 -0.000002776 40 1 -0.000003494 -0.000002495 -0.000001406 41 1 -0.000002266 -0.000002271 -0.000001145 42 1 -0.000000173 0.000001065 0.000000381 43 1 0.000002434 0.000004139 0.000001893 44 1 0.000004030 0.000002361 0.000001387 45 1 0.000003073 0.000000066 0.000000424 46 1 -0.000004999 0.000001755 0.000000066 47 1 -0.000004965 0.000005021 0.000001324 48 1 -0.000004226 0.000003508 0.000000835 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007525 RMS 0.000002781 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 0.000000043 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= -1.77D-11 DEPred=-2.92D-11 R= 6.07D-01 Trust test= 6.07D-01 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-4.04340638D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18302831D-03 Quartic linear search produced a step of -0.30217. Iteration 1 RMS(Cart)= 0.00001489 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 -0.00000 0.00000 -0.00000 -0.00000 3.27146 R2 3.23498 -0.00000 -0.00000 -0.00000 -0.00000 3.23498 R3 2.56207 -0.00000 -0.00000 -0.00000 -0.00000 2.56207 R4 2.53989 -0.00000 -0.00000 0.00000 -0.00000 2.53989 R5 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R6 1.83791 0.00000 0.00000 0.00000 0.00000 1.83791 R7 2.54863 -0.00000 -0.00000 -0.00000 -0.00000 2.54863 R8 2.53712 0.00000 -0.00000 -0.00000 -0.00000 2.53712 R9 2.72579 -0.00000 -0.00000 -0.00000 -0.00000 2.72579 R10 2.49241 0.00000 0.00000 0.00000 0.00000 2.49241 R11 2.56234 -0.00000 -0.00000 -0.00000 -0.00000 2.56234 R12 2.49187 0.00000 0.00000 0.00000 0.00000 2.49187 R13 2.45953 -0.00000 -0.00000 0.00000 -0.00000 2.45953 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19096 0.00000 0.00000 0.00000 0.00000 2.19096 R16 2.03606 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2.64236 R35 2.60987 0.00000 -0.00000 0.00000 0.00000 2.60987 R36 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R37 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R38 2.04119 0.00000 -0.00000 0.00000 -0.00000 2.04119 R39 2.64087 0.00000 -0.00000 0.00000 -0.00000 2.64087 R40 2.61221 0.00000 0.00000 0.00000 0.00000 2.61221 R41 2.04143 -0.00000 -0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 -0.00000 0.00000 -0.00000 2.04024 R43 2.62874 0.00000 -0.00000 0.00000 -0.00000 2.62874 R44 2.62672 -0.00000 -0.00000 -0.00000 -0.00000 2.62672 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 0.00000 -0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 0.00000 -0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 -0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 -0.00000 -0.00000 0.00000 -0.00000 1.56208 A2 1.85433 0.00000 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0.00000 -0.00000 -0.00000 0.00536 D101 3.13376 -0.00000 -0.00000 -0.00000 -0.00000 3.13376 D102 -0.00917 0.00000 0.00000 0.00000 0.00000 -0.00917 D103 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D104 3.13875 0.00000 0.00000 0.00000 0.00000 3.13876 D105 0.02865 -0.00000 -0.00000 -0.00000 -0.00000 0.02865 D106 -3.13394 0.00000 0.00000 0.00000 0.00000 -3.13394 D107 -3.11940 -0.00000 -0.00000 -0.00000 -0.00000 -3.11940 D108 0.00120 -0.00000 0.00000 0.00000 0.00000 0.00120 D109 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D110 -0.00129 -0.00000 -0.00000 -0.00000 -0.00000 -0.00129 D111 0.00109 -0.00000 -0.00000 -0.00000 -0.00000 0.00109 D112 -3.14153 -0.00000 -0.00000 -0.00000 -0.00000 -3.14153 D113 -3.13827 -0.00000 -0.00000 -0.00000 -0.00000 -3.13827 D114 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D115 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D117 -0.00453 -0.00000 -0.00000 -0.00000 -0.00000 -0.00453 D118 3.13423 0.00000 -0.00000 0.00000 0.00000 3.13423 D119 3.14144 -0.00000 -0.00000 -0.00000 -0.00000 3.14144 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12265 0.00000 0.00000 0.00000 0.00000 3.12265 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 0.00000 0.00000 0.00000 0.00000 -0.01617 D124 -3.13695 -0.00000 -0.00000 -0.00000 -0.00000 -3.13695 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.182067D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902564 8.103155 6.706894 2 9 0 -1.698136 11.030772 3.033318 3 9 0 2.321051 9.169918 -0.074337 4 8 0 1.177345 8.315343 4.492187 5 7 0 1.079671 11.286618 4.980819 6 7 0 2.365392 11.070314 5.325872 7 7 0 2.158760 13.024920 4.211949 8 7 0 -0.480472 7.326288 6.511769 9 7 0 3.576955 4.014957 12.028672 10 6 0 2.968344 12.140025 4.844477 11 6 0 0.977431 12.448238 4.315446 12 6 0 0.046912 10.313782 5.240814 13 6 0 0.063491 9.133608 4.239442 14 6 0 -1.258090 8.319203 4.395838 15 6 0 -1.262401 7.089517 3.487064 16 6 0 -1.427847 7.895335 5.824283 17 6 0 -2.170513 7.374866 8.072262 18 6 0 -0.877184 7.027855 7.795471 19 6 0 2.820678 4.525128 11.313131 20 6 0 0.069112 6.385339 8.712504 21 6 0 -0.209293 6.270916 10.078629 22 6 0 0.686424 5.659998 10.934119 23 6 0 1.889786 5.153205 10.432599 24 6 0 2.181283 5.264709 9.070404 25 6 0 1.275642 5.875369 8.223220 26 6 0 0.192689 9.629689 2.811837 27 6 0 1.221293 9.171732 1.994936 28 6 0 1.317609 9.628086 0.693556 29 6 0 0.423884 10.533472 0.153339 30 6 0 -0.604500 11.000357 0.960161 31 6 0 -0.698084 10.542387 2.259014 32 1 0 4.029011 12.289395 4.960859 33 1 0 0.037746 12.824085 3.946414 34 1 0 0.992101 7.854244 5.328243 35 1 0 -2.085125 8.974989 4.125262 36 1 0 -2.727348 7.232223 8.981984 37 1 0 -1.127433 6.672847 10.482557 38 1 0 0.464607 5.578212 11.988079 39 1 0 3.110537 4.872056 8.683999 40 1 0 1.494789 5.956472 7.169160 41 1 0 1.937710 8.464927 2.381626 42 1 0 0.534347 10.864933 -0.868190 43 1 0 -1.329099 11.713535 0.596345 44 1 0 -0.907559 10.831503 5.209362 45 1 0 0.199094 9.920991 6.243255 46 1 0 -0.411933 6.452173 3.721639 47 1 0 -2.177892 6.517986 3.627581 48 1 0 -1.197577 7.387341 2.442091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849408 0.000000 3 F 8.626078 5.410560 0.000000 4 O 4.647107 4.215477 4.784506 0.000000 5 N 5.382561 3.402121 5.619256 3.012769 0.000000 6 N 6.201824 4.665794 5.725008 3.113897 1.348677 7 N 7.487691 4.499050 5.767116 4.818903 2.185701 8 N 2.551103 5.225470 7.390825 2.793796 4.523502 9 N 9.328389 12.568399 13.214905 9.002780 10.430039 10 C 7.364270 5.127063 5.782322 4.237921 2.077012 11 C 6.297073 3.288119 5.641178 4.141500 1.342585 12 C 3.966821 2.903844 5.893297 2.414969 1.442428 13 C 3.993449 2.856098 4.868940 1.405029 2.493534 14 C 2.844635 3.066384 5.789338 2.437343 3.822680 15 C 3.752986 3.991146 5.463769 2.909516 5.033117 16 C 1.731179 4.206365 7.104400 2.955995 4.301149 17 C 1.711879 6.243376 9.474356 4.990950 5.951682 18 C 2.538391 6.274983 8.760765 4.097609 5.467048 19 C 8.171609 11.458552 12.308457 7.974431 9.425871 20 C 3.975452 7.546944 9.488607 4.771181 6.242534 21 C 4.688220 8.631877 10.857696 6.108255 7.266799 22 C 6.059644 9.846523 11.669518 6.985009 8.200932 23 C 6.749051 10.107835 11.256805 6.767213 8.246026 24 C 6.283983 9.205639 9.944670 5.592345 7.362177 25 C 4.971889 7.896622 8.988681 4.459120 6.311354 26 C 5.204072 2.363748 3.615427 2.349602 2.869953 27 C 6.352213 3.613493 2.343365 2.640378 3.661734 28 C 7.503033 4.066538 1.344051 4.021512 4.603038 29 C 7.740852 3.611725 2.347415 4.930862 4.929690 30 C 6.833727 2.344130 3.602713 4.781159 4.368531 31 C 5.531114 1.355791 4.055043 3.669335 3.335043 32 H 8.283717 6.172500 6.164532 4.913730 3.115215 33 H 6.209095 2.657632 5.893458 4.682447 2.125889 34 H 4.138968 4.753356 5.717077 0.972583 3.451024 35 H 2.844842 2.359735 6.090075 3.348653 4.011426 36 H 2.442387 7.132663 10.547888 6.047979 6.851339 37 H 4.410499 8.649184 11.383119 6.625279 7.511812 38 H 6.753080 10.704935 12.721974 8.011759 9.059024 39 H 7.106781 9.642787 9.787919 5.758885 7.680142 40 H 4.915145 7.283440 7.967257 3.582071 5.776818 41 H 6.501313 4.497515 2.583741 2.248332 3.931154 42 H 8.764798 4.498138 2.587584 5.970553 5.889491 43 H 7.269763 2.557575 4.499266 5.745220 5.020761 44 H 3.696827 2.323766 6.411104 3.345478 2.051449 45 H 3.624882 3.890347 6.706622 2.569303 2.057693 46 H 4.223830 4.805380 5.409692 2.567285 5.213663 47 H 3.538372 4.576959 6.401361 3.903287 5.931511 48 H 4.648432 3.724876 4.678753 3.271748 5.180286 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850054 6.687984 0.000000 9 N 9.806808 12.012155 7.606828 0.000000 10 C 1.318929 1.355934 6.151931 10.862771 0.000000 11 C 2.201379 1.318640 5.760529 11.720563 2.082932 12 C 2.440272 3.587302 3.289161 9.910167 3.467998 13 C 3.198423 4.419640 2.953942 9.960779 4.224071 14 C 4.643619 5.818286 2.463277 10.008213 5.715129 15 C 5.691120 6.889036 3.133100 10.287436 6.726768 16 C 4.971677 6.463437 1.301527 8.865654 6.189015 17 C 6.463237 8.097390 2.300812 7.744389 7.715775 18 C 5.740618 7.617307 1.376348 6.843749 7.044908 19 C 8.882231 11.095557 6.465073 1.159408 9.992595 20 C 6.220222 8.288887 2.455740 5.377792 7.515556 21 C 7.228550 9.254306 3.729590 4.819511 8.481755 22 C 7.971380 10.079555 4.867787 3.501339 9.180504 23 C 7.830520 10.036569 5.070829 2.586426 9.011439 24 C 6.910895 9.155652 4.228670 3.501590 8.108507 25 C 6.047284 8.245379 2.849240 4.820646 7.316219 26 C 3.621659 4.165735 4.410022 11.310549 4.258835 27 C 4.001089 4.543243 5.167538 11.524640 4.470217 28 C 4.963489 4.962369 6.510220 12.848996 5.124930 29 C 5.550923 5.068474 7.178686 13.908861 5.573335 30 C 5.280586 4.723197 6.658418 13.740172 5.399256 31 C 4.366831 4.258930 5.336344 12.503180 4.762327 32 H 2.094521 2.144691 6.882818 10.891495 1.077437 33 H 3.224369 2.146985 6.088955 12.467944 3.140519 34 H 3.497005 5.416927 1.961618 8.143546 4.744205 35 H 5.063492 5.866858 3.314897 10.914437 6.006020 36 H 7.350789 8.954475 3.340548 7.705670 8.581748 37 H 7.624234 9.511488 4.075867 5.620152 8.857390 38 H 8.840881 10.899166 5.825712 3.483120 10.017842 39 H 7.088771 9.347423 4.861809 3.484106 8.221042 40 H 5.505184 7.690833 2.492030 5.632028 6.768445 41 H 3.954685 4.918586 4.919572 10.749644 4.542486 42 H 6.462299 5.754310 8.247161 14.916725 6.339146 43 H 6.035845 5.192060 7.413525 14.629954 6.057766 44 H 3.283719 3.899772 3.763668 10.633868 4.107066 45 H 2.618279 4.195339 2.695625 8.930970 3.814373 46 H 5.622662 7.074593 2.924655 9.531949 6.711087 47 H 6.652015 7.841443 3.442837 10.486264 7.718283 48 H 5.880071 6.795565 4.132826 11.228164 6.761240 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439162 1.547847 0.000000 14 C 4.696057 2.528905 1.560222 0.000000 15 C 5.866768 3.896899 2.549975 1.529057 0.000000 16 C 5.365713 2.892099 2.503823 1.499645 2.477762 17 C 7.054241 4.644491 4.772259 3.903892 4.682961 18 C 6.703038 4.263513 4.238444 3.656524 4.326033 19 C 10.730370 8.836025 8.881286 8.881458 9.192113 20 C 7.544395 5.242689 5.249885 4.912728 5.438199 21 C 8.531231 6.309902 6.508881 6.131033 6.725167 22 C 9.485343 7.381084 7.567874 7.321313 7.829436 23 C 9.563966 7.548666 7.585127 7.508338 7.869309 24 C 8.698389 6.686885 6.541530 6.558260 6.809006 25 C 7.652597 5.486715 5.287336 5.200094 5.508810 26 C 3.289511 2.527679 1.516853 2.516186 3.004279 27 C 4.022404 3.635818 2.525820 3.555064 3.568025 28 C 4.602941 4.770995 3.793498 4.696200 4.572141 29 C 4.614746 5.106150 4.334252 5.072556 5.081153 30 C 3.982061 4.384029 3.832056 4.406774 4.702420 31 C 3.266272 3.081949 2.546910 3.134034 3.707947 32 H 3.123128 4.454047 5.119060 6.635896 7.563719 33 H 1.077244 2.824390 3.702182 4.709049 5.898022 34 H 4.704334 2.636352 1.919525 2.479703 3.009573 35 H 4.634531 2.753616 2.157487 1.089612 2.153875 36 H 7.918887 5.584701 5.822006 4.936899 5.688636 37 H 8.707402 6.489327 6.815433 6.306798 7.009190 38 H 10.311622 8.253829 8.534818 8.253656 8.805331 39 H 9.001830 7.131179 6.870183 7.025387 7.144778 40 H 7.110160 4.980062 4.552588 4.566416 4.737480 41 H 4.530846 3.894654 2.722372 3.780400 3.654375 42 H 5.438131 6.153153 5.413603 6.115846 6.037410 43 H 4.437520 5.042202 4.676269 5.095359 5.453646 44 H 2.639338 1.086296 2.183238 2.663897 4.134572 45 H 3.272497 1.087351 2.157227 2.846412 4.213051 46 H 6.183505 4.174979 2.772047 2.157853 1.088361 47 H 6.752563 4.686185 3.498521 2.163478 1.088354 48 H 5.818316 4.236232 2.805390 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715939 6.598199 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714136 3.015063 2.496367 3.708436 1.398893 22 C 5.964671 4.392390 3.763910 2.446757 2.417182 23 C 6.305754 5.195478 4.257332 1.427018 2.791368 24 C 5.521169 4.938338 3.753446 2.446555 2.417678 25 C 4.140534 3.761286 2.479084 3.709155 1.398279 26 C 3.835224 6.192012 5.722829 10.258405 6.734905 27 C 4.828150 7.187974 6.530392 10.534597 7.363235 28 C 6.071598 8.466953 7.874992 11.877490 8.739432 29 C 6.522904 8.911623 8.507897 12.899061 9.517992 30 C 5.829129 8.135021 7.910537 12.682446 9.047153 31 C 4.500064 6.781967 6.560210 11.426554 7.714737 32 H 7.059076 8.501031 7.732372 10.104221 8.038253 33 H 5.474206 7.182828 7.017736 11.440539 8.010871 34 H 2.470606 4.214448 3.203804 7.088413 3.803000 35 H 2.117625 4.259869 4.326763 9.774130 5.691204 36 H 3.478433 1.076107 2.207416 6.598728 2.934284 37 H 4.825375 2.718524 2.721963 4.570572 2.155799 38 H 6.851484 5.050292 4.634634 2.667511 3.396655 39 H 6.157526 5.876034 4.619403 2.667716 3.397221 40 H 3.756286 4.032602 2.677011 4.580308 2.144386 41 H 4.848020 7.102750 6.268853 9.801705 6.920719 42 H 7.580100 9.971385 9.579907 13.921387 10.586449 43 H 6.474545 8.684547 8.601584 13.555197 9.809011 44 H 3.044652 4.662573 4.599632 9.535519 5.744063 45 H 2.631683 3.929765 3.455138 7.854405 4.314500 46 H 2.745162 4.782457 4.140529 8.473136 5.014440 47 H 2.699103 4.526531 4.395806 9.382157 5.560851 48 H 3.427872 5.713632 5.374994 10.150566 6.475074 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015561 9.053932 8.999725 7.885253 6.674637 27 C 8.706745 9.619114 9.369610 8.139328 7.047020 28 C 10.083730 11.000602 10.733168 9.484543 8.413114 29 C 10.820429 11.834057 11.694414 10.505349 9.356624 30 C 10.279605 11.387088 11.407793 10.316700 9.085840 31 C 8.923607 10.050474 10.126590 9.085134 7.826136 32 H 8.965316 9.528989 9.243453 8.345578 7.704789 33 H 8.978259 10.028607 10.214845 9.380522 8.252765 34 H 5.149412 6.027769 5.844304 4.703574 3.518130 35 H 6.802451 8.064191 8.377854 7.511513 6.139679 36 H 2.909870 4.235158 5.267307 5.289006 4.294265 37 H 1.080595 2.125994 3.378670 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399719 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286565 9.087270 8.705628 7.418926 6.424046 42 H 11.894993 12.899961 12.734554 11.526081 10.397068 43 H 10.990441 12.148137 12.253613 11.212485 9.951789 44 H 6.707928 7.877696 8.206729 7.445655 6.197820 45 H 5.310360 6.355923 6.568167 5.796792 4.631012 46 H 6.362802 7.338515 7.212642 6.061693 4.841988 47 H 6.749255 7.894678 8.044681 7.085014 5.784441 48 H 7.780735 8.868355 8.852761 7.736717 6.467173 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390002 2.373276 2.711019 2.385951 1.380404 32 H 5.139036 5.138074 5.713505 6.260387 6.255927 33 H 3.393441 4.306824 4.736406 4.447856 3.557551 34 H 3.181755 3.591551 4.973207 5.854978 5.614918 35 H 2.709641 3.938197 4.876653 4.949765 4.038841 36 H 7.234996 8.256652 9.528897 9.938485 9.113450 37 H 8.326198 9.154269 10.513619 11.135697 10.472671 38 H 10.034532 10.646543 12.028938 12.830329 12.335220 39 H 8.101309 8.173129 9.470037 10.584985 10.536379 40 H 5.845875 6.097975 7.446180 8.444970 8.270397 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140641 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898797 4.197545 5.176107 5.236882 4.263340 45 H 3.443766 4.433340 5.668865 6.124765 5.451778 46 H 3.360047 3.611776 4.716674 5.485285 5.324362 47 H 3.995971 4.611112 5.522658 5.913013 5.448151 48 H 2.664146 3.038903 3.795322 4.214933 3.949905 31 32 33 34 35 31 C 0.000000 32 H 5.718166 0.000000 33 H 2.931708 4.152732 0.000000 34 H 4.416221 5.387797 5.245910 0.000000 35 H 2.804193 7.004724 4.399331 3.488919 0.000000 36 H 7.763596 9.348413 8.016960 5.250813 5.199753 37 H 9.098589 9.414015 9.050776 5.696935 6.828779 38 H 10.984061 10.350207 10.832972 7.057761 8.936617 39 H 9.377563 8.349988 9.753027 4.964103 8.038100 40 H 7.067450 7.169714 7.724842 2.691321 5.585029 41 H 3.358316 5.064833 5.006065 3.154308 4.414027 42 H 3.376734 6.944032 5.221619 6.904315 5.947108 43 H 2.129375 6.934690 3.784778 6.532454 4.530394 44 H 2.971871 5.153341 2.541461 3.533682 2.451240 45 H 4.131009 4.682109 3.705330 2.395319 3.255529 46 H 4.353275 7.438468 6.391714 2.553095 3.054028 47 H 4.500956 8.579768 6.691606 3.837537 2.508616 48 H 3.199582 7.595495 5.774704 3.652747 2.478192 36 37 38 39 40 36 H 0.000000 37 H 2.263703 0.000000 38 H 4.686250 2.449370 0.000000 39 H 6.303974 4.943485 4.291451 0.000000 40 H 4.768680 4.285771 4.942301 2.466037 0.000000 41 H 8.176005 8.844870 10.138397 7.348752 5.423007 42 H 10.993688 12.213703 13.901006 11.567008 9.466491 43 H 9.610214 11.098937 13.062587 11.485921 9.182594 44 H 5.522602 6.719326 8.685097 7.983309 5.777371 45 H 4.826404 5.502889 7.206472 6.318662 4.272416 46 H 5.800074 6.802254 8.358599 6.287256 3.970732 47 H 5.429702 6.936724 8.818385 7.499596 5.132900 48 H 6.718219 8.072454 9.857064 7.990490 5.625069 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517424 0.000000 44 H 4.657502 6.246347 4.715464 0.000000 45 H 4.478291 7.181649 6.118512 1.767101 0.000000 46 H 3.371592 6.436958 6.187939 4.651612 4.331813 47 H 4.720293 6.816461 6.074749 4.766781 4.906348 48 H 3.315852 5.104034 4.705320 4.427658 4.776916 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389121 0.0704131 0.0657429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6405075817 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6006557413 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= -0.000005 -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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1127. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 3554 3306. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1127. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3007 1519. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 A.U. after 4 cycles NFock= 4 Conv=0.21D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000051 0.000005640 0.000002165 2 9 0.000002871 0.000004280 0.000002006 3 9 -0.000002723 -0.000002387 -0.000001250 4 8 -0.000001083 -0.000001339 -0.000000625 5 7 0.000004757 -0.000001189 0.000000071 6 7 0.000004630 -0.000003733 -0.000000825 7 7 0.000007264 -0.000003036 -0.000000282 8 7 -0.000001470 0.000001242 0.000000392 9 7 -0.000003598 -0.000007455 -0.000003271 10 6 0.000006190 -0.000004758 -0.000001027 11 6 0.000006371 -0.000000882 0.000000405 12 6 0.000003107 0.000000542 0.000000613 13 6 0.000000294 0.000000775 0.000000338 14 6 -0.000001110 0.000003156 0.000001058 15 6 -0.000004042 0.000003337 0.000000779 16 6 -0.000000885 0.000003139 0.000001119 17 6 -0.000000162 0.000004000 0.000001517 18 6 -0.000001089 0.000001678 0.000000483 19 6 -0.000003278 -0.000005823 -0.000002733 20 6 -0.000001644 -0.000000218 -0.000000329 21 6 -0.000000851 -0.000000070 -0.000000145 22 6 -0.000001347 -0.000001880 -0.000000899 23 6 -0.000002670 -0.000003977 -0.000001845 24 6 -0.000003447 -0.000004211 -0.000002016 25 6 -0.000002910 -0.000002331 -0.000001231 26 6 0.000000163 0.000000868 0.000000348 27 6 -0.000001253 -0.000000834 -0.000000492 28 6 -0.000001360 -0.000000706 -0.000000454 29 6 -0.000000054 0.000001024 0.000000406 30 6 0.000001384 0.000002729 0.000001206 31 6 0.000001462 0.000002603 0.000001168 32 1 0.000006564 -0.000006654 -0.000001748 33 1 0.000006849 0.000000873 0.000001191 34 1 -0.000001308 -0.000001157 -0.000000612 35 1 -0.000000109 0.000004768 0.000001820 36 1 0.000000113 0.000004829 0.000001875 37 1 0.000000142 0.000001554 0.000000618 38 1 -0.000000791 -0.000001704 -0.000000770 39 1 -0.000004431 -0.000005824 -0.000002785 40 1 -0.000003503 -0.000002527 -0.000001395 41 1 -0.000002280 -0.000002241 -0.000001144 42 1 -0.000000175 0.000001062 0.000000398 43 1 0.000002413 0.000004150 0.000001892 44 1 0.000004061 0.000002321 0.000001390 45 1 0.000003109 0.000000082 0.000000410 46 1 -0.000005030 0.000001774 0.000000053 47 1 -0.000004969 0.000005017 0.000001326 48 1 -0.000004220 0.000003493 0.000000831 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007455 RMS 0.000002781 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 0.000000021 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= -7.28D-12 DEPred=-1.18D-11 R= 6.16D-01 Trust test= 6.16D-01 RLast= 3.81D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-6.19338369D-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= 2.18302827D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000907 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 0.00000 0.00000 0.00000 0.00000 3.27146 R2 3.23498 0.00000 0.00000 0.00000 0.00000 3.23498 R3 2.56207 0.00000 0.00000 0.00000 0.00000 2.56207 R4 2.53989 -0.00000 0.00000 -0.00000 -0.00000 2.53989 R5 2.65512 -0.00000 0.00000 -0.00000 -0.00000 2.65512 R6 1.83791 -0.00000 0.00000 -0.00000 -0.00000 1.83791 R7 2.54863 0.00000 0.00000 0.00000 0.00000 2.54863 R8 2.53712 -0.00000 0.00000 0.00000 0.00000 2.53712 R9 2.72579 0.00000 0.00000 0.00000 0.00000 2.72579 R10 2.49241 -0.00000 0.00000 -0.00000 -0.00000 2.49241 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49187 -0.00000 0.00000 -0.00000 -0.00000 2.49187 R13 2.45953 0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19096 0.00000 0.00000 0.00000 0.00000 2.19096 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92501 -0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05480 -0.00000 0.00000 0.00000 0.00000 2.05480 R21 2.94839 0.00000 0.00000 0.00000 0.00000 2.94839 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05907 0.00000 0.00000 -0.00000 -0.00000 2.05907 R26 2.05670 -0.00000 0.00000 -0.00000 -0.00000 2.05670 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58397 -0.00000 0.00000 -0.00000 -0.00000 2.58397 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69667 -0.00000 0.00000 -0.00000 -0.00000 2.69667 R33 2.64352 -0.00000 0.00000 -0.00000 -0.00000 2.64352 R34 2.64236 -0.00000 0.00000 -0.00000 -0.00000 2.64236 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64087 -0.00000 0.00000 -0.00000 -0.00000 2.64087 R40 2.61221 -0.00000 0.00000 -0.00000 -0.00000 2.61221 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62874 0.00000 0.00000 0.00000 0.00000 2.62874 R44 2.62672 0.00000 0.00000 0.00000 0.00000 2.62672 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 -0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85433 0.00000 0.00000 0.00000 0.00000 1.85433 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12737 -0.00000 0.00000 0.00000 0.00000 2.12737 A5 2.23743 -0.00000 0.00000 -0.00000 -0.00000 2.23743 A6 1.78478 -0.00000 0.00000 -0.00000 -0.00000 1.78478 A7 1.78531 0.00000 0.00000 0.00000 0.00000 1.78531 A8 1.95806 0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01154 0.00000 0.00000 0.00000 0.00000 2.01154 A10 2.12122 -0.00000 0.00000 -0.00000 -0.00000 2.12122 A11 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13894 0.00000 0.00000 -0.00000 -0.00000 2.13894 A14 2.21680 0.00000 0.00000 0.00000 0.00000 2.21680 A15 1.97138 0.00000 0.00000 0.00000 0.00000 1.97138 A16 1.87805 -0.00000 0.00000 -0.00000 -0.00000 1.87805 A17 1.88557 -0.00000 0.00000 0.00000 0.00000 1.88557 A18 1.93271 -0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89846 0.00000 0.00000 -0.00000 -0.00000 1.89846 A21 1.91363 0.00000 0.00000 0.00000 0.00000 1.91363 A22 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A23 1.86737 -0.00000 0.00000 0.00000 0.00000 1.86737 A24 1.90082 -0.00000 0.00000 -0.00000 -0.00000 1.90082 A25 1.93953 0.00000 0.00000 -0.00000 -0.00000 1.93953 A26 1.91474 0.00000 0.00000 0.00000 0.00000 1.91474 A27 1.94185 0.00000 0.00000 0.00000 0.00000 1.94185 A28 1.91654 -0.00000 0.00000 -0.00000 -0.00000 1.91654 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.91611 0.00000 0.00000 0.00000 0.00000 1.91611 A31 1.91165 -0.00000 0.00000 0.00000 0.00000 1.91165 A32 1.89729 0.00000 0.00000 -0.00000 -0.00000 1.89729 A33 1.91840 -0.00000 0.00000 0.00000 0.00000 1.91840 A34 1.92619 -0.00000 0.00000 -0.00000 -0.00000 1.92619 A35 1.92875 -0.00000 0.00000 -0.00000 -0.00000 1.92875 A36 1.89860 0.00000 0.00000 0.00000 0.00000 1.89860 A37 1.89715 0.00000 0.00000 -0.00000 -0.00000 1.89715 A38 1.89412 0.00000 0.00000 0.00000 0.00000 1.89412 A39 1.98586 0.00000 0.00000 0.00000 0.00000 1.98586 A40 2.15092 -0.00000 0.00000 0.00000 0.00000 2.15092 A41 2.14637 0.00000 0.00000 -0.00000 -0.00000 2.14637 A42 1.92942 0.00000 0.00000 -0.00000 -0.00000 1.92942 A43 2.10526 -0.00000 0.00000 0.00000 0.00000 2.10526 A44 2.24839 -0.00000 0.00000 -0.00000 -0.00000 2.24838 A45 1.98930 0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08563 0.00000 0.00000 -0.00000 -0.00000 2.08563 A47 2.20822 -0.00000 0.00000 -0.00000 -0.00000 2.20822 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.09200 0.00000 0.00000 -0.00000 -0.00000 2.09200 A50 2.07558 -0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09869 -0.00000 0.00000 -0.00000 -0.00000 2.09869 A53 2.07607 0.00000 0.00000 0.00000 0.00000 2.07607 A54 2.08995 -0.00000 0.00000 -0.00000 -0.00000 2.08995 A55 2.09985 -0.00000 0.00000 0.00000 0.00000 2.09985 A56 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09498 -0.00000 0.00000 -0.00000 -0.00000 2.09498 A59 2.09444 0.00000 0.00000 0.00000 0.00000 2.09444 A60 2.08976 -0.00000 0.00000 -0.00000 -0.00000 2.08976 A61 2.09333 0.00000 0.00000 -0.00000 -0.00000 2.09333 A62 2.10009 -0.00000 0.00000 0.00000 0.00000 2.10009 A63 2.10828 0.00000 0.00000 -0.00000 -0.00000 2.10828 A64 2.08217 0.00000 0.00000 -0.00000 -0.00000 2.08217 A65 2.09272 -0.00000 0.00000 0.00000 0.00000 2.09272 A66 2.10367 0.00000 0.00000 0.00000 0.00000 2.10367 A67 2.13468 0.00000 0.00000 0.00000 0.00000 2.13468 A68 2.04482 -0.00000 0.00000 -0.00000 -0.00000 2.04482 A69 2.08939 0.00000 0.00000 0.00000 0.00000 2.08939 A70 2.09042 -0.00000 0.00000 -0.00000 -0.00000 2.09042 A71 2.10338 -0.00000 0.00000 0.00000 0.00000 2.10338 A72 2.06839 -0.00000 0.00000 0.00000 0.00000 2.06839 A73 2.07459 -0.00000 0.00000 -0.00000 -0.00000 2.07459 A74 2.14020 0.00000 0.00000 0.00000 0.00000 2.14020 A75 2.06263 0.00000 0.00000 -0.00000 -0.00000 2.06263 A76 2.09992 0.00000 0.00000 -0.00000 -0.00000 2.09992 A77 2.12063 -0.00000 0.00000 0.00000 0.00000 2.12063 A78 2.07782 0.00000 0.00000 0.00000 0.00000 2.07782 A79 2.12174 -0.00000 0.00000 0.00000 0.00000 2.12174 A80 2.08362 -0.00000 0.00000 -0.00000 -0.00000 2.08362 A81 2.07383 0.00000 0.00000 0.00000 0.00000 2.07383 A82 2.05767 -0.00000 0.00000 -0.00000 -0.00000 2.05767 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 A85 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D1 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D2 3.13292 0.00000 0.00000 0.00000 0.00000 3.13292 D3 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D4 -3.12095 -0.00000 0.00000 0.00000 0.00000 -3.12095 D5 1.24345 -0.00000 0.00000 -0.00000 -0.00000 1.24345 D6 -0.85139 0.00000 0.00000 0.00000 0.00000 -0.85139 D7 -2.93463 -0.00000 0.00000 0.00000 0.00000 -2.93463 D8 0.00645 0.00000 0.00000 -0.00000 -0.00000 0.00645 D9 3.07608 0.00000 0.00000 0.00000 0.00000 3.07608 D10 -0.00818 -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 0.000056 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.368231D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902561 8.103159 6.706895 2 9 0 -1.698137 11.030768 3.033316 3 9 0 2.321057 9.169922 -0.074333 4 8 0 1.177346 8.315344 4.492189 5 7 0 1.079666 11.286620 4.980819 6 7 0 2.365388 11.070319 5.325871 7 7 0 2.158750 13.024926 4.211951 8 7 0 -0.480471 7.326286 6.511768 9 7 0 3.576952 4.014949 12.028669 10 6 0 2.968337 12.140032 4.844477 11 6 0 0.977423 12.448241 4.315449 12 6 0 0.046910 10.313781 5.240814 13 6 0 0.063492 9.133607 4.239442 14 6 0 -1.258089 8.319201 4.395837 15 6 0 -1.262399 7.089514 3.487064 16 6 0 -1.427846 7.895334 5.824282 17 6 0 -2.170510 7.374871 8.072263 18 6 0 -0.877183 7.027857 7.795471 19 6 0 2.820676 4.525122 11.313129 20 6 0 0.069113 6.385340 8.712503 21 6 0 -0.209285 6.270930 10.078632 22 6 0 0.686431 5.660010 10.934121 23 6 0 1.889785 5.153202 10.432597 24 6 0 2.181275 5.264692 9.070400 25 6 0 1.275635 5.875354 8.223217 26 6 0 0.192690 9.629689 2.811838 27 6 0 1.221296 9.171733 1.994937 28 6 0 1.317613 9.628088 0.693558 29 6 0 0.423888 10.533473 0.153340 30 6 0 -0.604498 11.000356 0.960160 31 6 0 -0.698083 10.542385 2.259013 32 1 0 4.029003 12.289405 4.960859 33 1 0 0.037737 12.824086 3.946417 34 1 0 0.992102 7.854244 5.328244 35 1 0 -2.085124 8.974986 4.125261 36 1 0 -2.727344 7.232231 8.981987 37 1 0 -1.127418 6.672874 10.482561 38 1 0 0.464619 5.578235 11.988083 39 1 0 3.110523 4.872026 8.683993 40 1 0 1.494776 5.956446 7.169155 41 1 0 1.937715 8.464930 2.381629 42 1 0 0.534352 10.864934 -0.868189 43 1 0 -1.329098 11.713533 0.596344 44 1 0 -0.907562 10.831499 5.209362 45 1 0 0.199093 9.920990 6.243255 46 1 0 -0.411929 6.452172 3.721638 47 1 0 -2.177889 6.517983 3.627580 48 1 0 -1.197574 7.387338 2.442090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849404 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647106 4.215477 4.784507 0.000000 5 N 5.382555 3.402120 5.619255 3.012770 0.000000 6 N 6.201819 4.665792 5.725005 3.113898 1.348677 7 N 7.487684 4.499047 5.767117 4.818906 2.185701 8 N 2.551103 5.225470 7.390825 2.793796 4.523504 9 N 9.328388 12.568400 13.214904 9.002780 10.430044 10 C 7.364265 5.127061 5.782319 4.237923 2.077012 11 C 6.297065 3.288117 5.641180 4.141503 1.342585 12 C 3.966816 2.903844 5.893297 2.414969 1.442428 13 C 3.993447 2.856099 4.868940 1.405029 2.493534 14 C 2.844636 3.066384 5.789339 2.437343 3.822680 15 C 3.752989 3.991145 5.463772 2.909517 5.033117 16 C 1.731180 4.206365 7.104401 2.955995 4.301148 17 C 1.711879 6.243374 9.474356 4.990948 5.951677 18 C 2.538391 6.274982 8.760765 4.097607 5.467046 19 C 8.171608 11.458552 12.308456 7.974431 9.425875 20 C 3.975452 7.546944 9.488607 4.771179 6.242534 21 C 4.688220 8.631872 10.857693 6.108250 7.266790 22 C 6.059643 9.846519 11.669514 6.985004 8.200925 23 C 6.749051 10.107836 11.256804 6.767213 8.246029 24 C 6.283983 9.205643 9.944672 5.592349 7.362189 25 C 4.971889 7.896626 8.988683 4.459124 6.311367 26 C 5.204071 2.363748 3.615427 2.349602 2.869953 27 C 6.352213 3.613493 2.343365 2.640379 3.661734 28 C 7.503033 4.066538 1.344051 4.021513 4.603037 29 C 7.740851 3.611724 2.347415 4.930862 4.929689 30 C 6.833726 2.344130 3.602713 4.781159 4.368530 31 C 5.531112 1.355791 4.055043 3.669335 3.335042 32 H 8.283712 6.172498 6.164528 4.913732 3.115215 33 H 6.209086 2.657630 5.893462 4.682449 2.125889 34 H 4.138966 4.753356 5.717078 0.972583 3.451025 35 H 2.844841 2.359734 6.090076 3.348653 4.011425 36 H 2.442388 7.132660 10.547888 6.047977 6.851332 37 H 4.410499 8.649175 11.383113 6.625270 7.511793 38 H 6.753080 10.704929 12.721968 8.011753 9.059012 39 H 7.106780 9.642794 9.787924 5.758892 7.680163 40 H 4.915144 7.283448 7.967264 3.582082 5.776840 41 H 6.501314 4.497515 2.583741 2.248333 3.931154 42 H 8.764798 4.498138 2.587584 5.970553 5.889489 43 H 7.269761 2.557575 4.499266 5.745220 5.020759 44 H 3.696819 2.323768 6.411104 3.345477 2.051449 45 H 3.624877 3.890347 6.706621 2.569303 2.057693 46 H 4.223833 4.805379 5.409694 2.567286 5.213664 47 H 3.538377 4.576958 6.401364 3.903287 5.931511 48 H 4.648435 3.724875 4.678756 3.271750 5.180287 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850057 6.687986 0.000000 9 N 9.806815 12.012163 7.606828 0.000000 10 C 1.318929 1.355934 6.151934 10.862780 0.000000 11 C 2.201380 1.318640 5.760530 11.720569 2.082932 12 C 2.440272 3.587302 3.289162 9.910169 3.467998 13 C 3.198423 4.419641 2.953942 9.960779 4.224071 14 C 4.643620 5.818286 2.463277 10.008213 5.715129 15 C 5.691121 6.889037 3.133099 10.287433 6.726769 16 C 4.971677 6.463436 1.301527 8.865653 6.189015 17 C 6.463233 8.097384 2.300812 7.744388 7.715770 18 C 5.740618 7.617305 1.376347 6.843749 7.044908 19 C 8.882238 11.095564 6.465072 1.159408 9.992603 20 C 6.220224 8.288888 2.455740 5.377791 7.515558 21 C 7.228541 9.254296 3.729588 4.819511 8.481746 22 C 7.971374 10.079547 4.867786 3.501338 9.180498 23 C 7.830525 10.036574 5.070829 2.586426 9.011446 24 C 6.910912 9.155668 4.228671 3.501590 8.108526 25 C 6.047300 8.245394 2.849240 4.820646 7.316236 26 C 3.621657 4.165735 4.410023 11.310549 4.258833 27 C 4.001087 4.543244 5.167539 11.524640 4.470215 28 C 4.963485 4.962369 6.510221 12.848995 5.124927 29 C 5.550920 5.068473 7.178686 13.908861 5.573331 30 C 5.280583 4.723195 6.658418 13.740172 5.399253 31 C 4.366829 4.258929 5.336345 12.503180 4.762325 32 H 2.094521 2.144691 6.882822 10.891507 1.077437 33 H 3.224369 2.146985 6.088955 12.467948 3.140519 34 H 3.497007 5.416930 1.961617 8.143545 4.744208 35 H 5.063491 5.866856 3.314897 10.914437 6.006018 36 H 7.350784 8.954467 3.340548 7.705668 8.581741 37 H 7.624216 9.511468 4.075866 5.620152 8.857371 38 H 8.840870 10.899152 5.825710 3.483120 10.017829 39 H 7.088797 9.347449 4.861810 3.484106 8.221071 40 H 5.505212 7.690860 2.492031 5.632029 6.768474 41 H 3.954683 4.918587 4.919572 10.749643 4.542486 42 H 6.462295 5.754308 8.247162 14.916724 6.339141 43 H 6.035842 5.192057 7.413525 14.629955 6.057762 44 H 3.283719 3.899772 3.763668 10.633869 4.107066 45 H 2.618279 4.195339 2.695626 8.930972 3.814373 46 H 5.622663 7.074595 2.924654 9.531946 6.711090 47 H 6.652016 7.841443 3.442836 10.486261 7.718284 48 H 5.880072 6.795566 4.132826 11.228162 6.761241 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439163 1.547847 0.000000 14 C 4.696057 2.528904 1.560222 0.000000 15 C 5.866768 3.896899 2.549975 1.529057 0.000000 16 C 5.365712 2.892097 2.503823 1.499645 2.477762 17 C 7.054234 4.644486 4.772257 3.903893 4.682964 18 C 6.703035 4.263510 4.238443 3.656524 4.326033 19 C 10.730374 8.836026 8.881286 8.881457 9.192111 20 C 7.544394 5.242687 5.249884 4.912727 5.438199 21 C 8.531220 6.309894 6.508876 6.131032 6.725169 22 C 9.485335 7.381078 7.567870 7.321312 7.829437 23 C 9.563969 7.548667 7.585127 7.508337 7.869308 24 C 8.698402 6.686893 6.541534 6.558260 6.809002 25 C 7.652609 5.486723 5.287341 5.200094 5.508806 26 C 3.289512 2.527679 1.516853 2.516186 3.004280 27 C 4.022406 3.635818 2.525820 3.555065 3.568027 28 C 4.602943 4.770995 3.793498 4.696201 4.572143 29 C 4.614747 5.106150 4.334252 5.072557 5.081154 30 C 3.982060 4.384029 3.832056 4.406774 4.702421 31 C 3.266272 3.081949 2.546910 3.134034 3.707947 32 H 3.123128 4.454047 5.119060 6.635896 7.563720 33 H 1.077243 2.824390 3.702183 4.709048 5.898022 34 H 4.704336 2.636352 1.919525 2.479703 3.009573 35 H 4.634529 2.753616 2.157487 1.089612 2.153875 36 H 7.918878 5.584694 5.822004 4.936900 5.688639 37 H 8.707382 6.489312 6.815424 6.306796 7.009193 38 H 10.311609 8.253819 8.534812 8.253655 8.805333 39 H 9.001852 7.131192 6.870190 7.025387 7.144773 40 H 7.110182 4.980078 4.552598 4.566417 4.737473 41 H 4.530848 3.894654 2.722372 3.780401 3.654378 42 H 5.438131 6.153153 5.413603 6.115847 6.037411 43 H 4.437519 5.042203 4.676269 5.095359 5.453646 44 H 2.639337 1.086296 2.183238 2.663895 4.134570 45 H 3.272496 1.087351 2.157227 2.846412 4.213052 46 H 6.183507 4.174980 2.772047 2.157853 1.088361 47 H 6.752563 4.686185 3.498521 2.163478 1.088354 48 H 5.818318 4.236232 2.805391 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715939 6.598199 5.684343 0.000000 20 C 3.586473 2.530809 1.466033 4.218384 0.000000 21 C 4.714135 3.015063 2.496367 3.708436 1.398893 22 C 5.964670 4.392390 3.763910 2.446757 2.417182 23 C 6.305754 5.195478 4.257332 1.427018 2.791367 24 C 5.521169 4.938337 3.753446 2.446555 2.417678 25 C 4.140534 3.761284 2.479084 3.709155 1.398279 26 C 3.835224 6.192011 5.722828 10.258405 6.734904 27 C 4.828150 7.187973 6.530392 10.534596 7.363234 28 C 6.071599 8.466952 7.874992 11.877489 8.739431 29 C 6.522904 8.911622 8.507896 12.899061 9.517991 30 C 5.829129 8.135020 7.910536 12.682446 9.047152 31 C 4.500064 6.781965 6.560209 11.426554 7.714736 32 H 7.059077 8.501026 7.732372 10.104231 8.038256 33 H 5.474204 7.182820 7.017732 11.440542 8.010869 34 H 2.470606 4.214446 3.203803 7.088412 3.802999 35 H 2.117625 4.259869 4.326763 9.774130 5.691204 36 H 3.478433 1.076107 2.207416 6.598727 2.934284 37 H 4.825373 2.718525 2.721963 4.570572 2.155799 38 H 6.851483 5.050293 4.634634 2.667511 3.396655 39 H 6.157527 5.876033 4.619402 2.667716 3.397220 40 H 3.756287 4.032600 2.677010 4.580308 2.144386 41 H 4.848020 7.102750 6.268853 9.801704 6.920718 42 H 7.580100 9.971384 9.579906 13.921387 10.586448 43 H 6.474545 8.684546 8.601583 13.555197 9.809010 44 H 3.044650 4.662566 4.599628 9.535519 5.744061 45 H 2.631683 3.929759 3.455136 7.854407 4.314499 46 H 2.745162 4.782460 4.140530 8.473134 5.014440 47 H 2.699103 4.526535 4.395807 9.382153 5.560850 48 H 3.427872 5.713634 5.374995 10.150564 6.475074 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782773 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015556 9.053928 8.999725 7.885256 6.674641 27 C 8.706741 9.619111 9.369609 8.139331 7.047024 28 C 10.083726 11.000598 10.733167 9.484546 8.413117 29 C 10.820425 11.834053 11.694413 10.505352 9.356627 30 C 10.279601 11.387084 11.407792 10.316703 9.085843 31 C 8.923602 10.050470 10.126590 9.085138 7.826140 32 H 8.965307 9.528984 9.243461 8.345599 7.704808 33 H 8.978247 10.028599 10.214846 9.380533 8.252775 34 H 5.149407 6.027765 5.844303 4.703577 3.518134 35 H 6.802449 8.064190 8.377853 7.511514 6.139680 36 H 2.909871 4.235159 5.267306 5.289004 4.294263 37 H 1.080595 2.125994 3.378671 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399719 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286561 9.087266 8.705627 7.418929 6.424049 42 H 11.894989 12.899957 12.734554 11.526084 10.397071 43 H 10.990436 12.148133 12.253613 11.212488 9.951792 44 H 6.707919 7.877689 8.206729 7.445661 6.197827 45 H 5.310350 6.355916 6.568168 5.796801 4.631022 46 H 6.362805 7.338517 7.212641 6.061688 4.841984 47 H 6.749259 7.894680 8.044678 7.085007 5.784434 48 H 7.780736 8.868355 8.852760 7.736714 6.467170 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390002 2.373276 2.711019 2.385951 1.380404 32 H 5.139035 5.138072 5.713501 6.260383 6.255922 33 H 3.393443 4.306827 4.736409 4.447859 3.557553 34 H 3.181755 3.591552 4.973208 5.854978 5.614919 35 H 2.709641 3.938198 4.876653 4.949766 4.038842 36 H 7.234994 8.256651 9.528896 9.938484 9.113449 37 H 8.326190 9.154262 10.513612 11.135690 10.472663 38 H 10.034526 10.646538 12.028932 12.830323 12.335214 39 H 8.101316 8.173135 9.470042 10.584991 10.536385 40 H 5.845883 6.097983 7.446186 8.444977 8.270405 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898798 4.197546 5.176107 5.236883 4.263341 45 H 3.443766 4.433339 5.668864 6.124764 5.451778 46 H 3.360047 3.611778 4.716676 5.485286 5.324362 47 H 3.995972 4.611114 5.522660 5.913015 5.448152 48 H 2.664148 3.038906 3.795325 4.214935 3.949906 31 32 33 34 35 31 C 0.000000 32 H 5.718164 0.000000 33 H 2.931709 4.152732 0.000000 34 H 4.416221 5.387800 5.245911 0.000000 35 H 2.804193 7.004723 4.399328 3.488919 0.000000 36 H 7.763594 9.348407 8.016949 5.250811 5.199753 37 H 9.098581 9.413995 9.050755 5.696928 6.828776 38 H 10.984055 10.350194 10.832958 7.057755 8.936615 39 H 9.377570 8.350021 9.753046 4.964110 8.038101 40 H 7.067458 7.169745 7.724861 2.691332 5.585030 41 H 3.358316 5.064832 5.006068 3.154309 4.414028 42 H 3.376734 6.944026 5.221621 6.904316 5.947109 43 H 2.129375 6.934686 3.784779 6.532455 4.530394 44 H 2.971872 5.153341 2.541460 3.533682 2.451238 45 H 4.131010 4.682109 3.705330 2.395318 3.255529 46 H 4.353275 7.438471 6.391714 2.553095 3.054028 47 H 4.500956 8.579770 6.691605 3.837538 2.508616 48 H 3.199582 7.595496 5.774705 3.652749 2.478192 36 37 38 39 40 36 H 0.000000 37 H 2.263706 0.000000 38 H 4.686251 2.449371 0.000000 39 H 6.303972 4.943486 4.291451 0.000000 40 H 4.768678 4.285771 4.942301 2.466037 0.000000 41 H 8.176004 8.844863 10.138392 7.348758 5.423015 42 H 10.993687 12.213696 13.901000 11.567013 9.466497 43 H 9.610212 11.098928 13.062581 11.485927 9.182601 44 H 5.522594 6.719310 8.685087 7.983320 5.777384 45 H 4.826397 5.502872 7.206461 6.318676 4.272434 46 H 5.800078 6.802258 8.358602 6.287249 3.970723 47 H 5.429707 6.936731 8.818389 7.499586 5.132888 48 H 6.718222 8.072457 9.857065 7.990486 5.625064 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517424 0.000000 44 H 4.657502 6.246348 4.715465 0.000000 45 H 4.478290 7.181648 6.118512 1.767101 0.000000 46 H 3.371594 6.436958 6.187939 4.651611 4.331813 47 H 4.720295 6.816464 6.074749 4.766779 4.906348 48 H 3.315855 5.104036 4.705320 4.427657 4.776916 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389122 0.0704131 0.0657429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6405886355 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6007367936 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= 0.000007 0.000003 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 282. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 1362 9. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 256. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1337 256. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 A.U. after 2 cycles NFock= 2 Conv=0.84D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000044 0.000005669 0.000002168 2 9 0.000002863 0.000004275 0.000002025 3 9 -0.000002702 -0.000002408 -0.000001268 4 8 -0.000001045 -0.000001346 -0.000000696 5 7 0.000004599 -0.000001111 0.000000047 6 7 0.000004740 -0.000003746 -0.000000845 7 7 0.000007198 -0.000003069 -0.000000313 8 7 -0.000001469 0.000001211 0.000000463 9 7 -0.000003603 -0.000007436 -0.000003285 10 6 0.000006229 -0.000004729 -0.000000965 11 6 0.000006446 -0.000000880 0.000000383 12 6 0.000003046 0.000000498 0.000000619 13 6 0.000000265 0.000000787 0.000000337 14 6 -0.000001108 0.000003160 0.000001024 15 6 -0.000004025 0.000003367 0.000000781 16 6 -0.000000884 0.000003203 0.000001071 17 6 -0.000000132 0.000003935 0.000001489 18 6 -0.000001050 0.000001689 0.000000562 19 6 -0.000003148 -0.000005921 -0.000002602 20 6 -0.000001688 -0.000000214 -0.000000357 21 6 -0.000000847 -0.000000058 -0.000000207 22 6 -0.000001477 -0.000001871 -0.000000866 23 6 -0.000002701 -0.000003953 -0.000001879 24 6 -0.000003392 -0.000004170 -0.000002118 25 6 -0.000002983 -0.000002305 -0.000001220 26 6 0.000000153 0.000000853 0.000000365 27 6 -0.000001268 -0.000000842 -0.000000476 28 6 -0.000001389 -0.000000686 -0.000000429 29 6 -0.000000040 0.000001009 0.000000398 30 6 0.000001373 0.000002736 0.000001223 31 6 0.000001485 0.000002604 0.000001167 32 1 0.000006565 -0.000006659 -0.000001761 33 1 0.000006880 0.000000865 0.000001211 34 1 -0.000001331 -0.000001178 -0.000000597 35 1 -0.000000122 0.000004752 0.000001806 36 1 0.000000102 0.000004823 0.000001850 37 1 0.000000146 0.000001510 0.000000620 38 1 -0.000000796 -0.000001736 -0.000000757 39 1 -0.000004395 -0.000005800 -0.000002773 40 1 -0.000003474 -0.000002499 -0.000001388 41 1 -0.000002280 -0.000002250 -0.000001145 42 1 -0.000000177 0.000001061 0.000000395 43 1 0.000002415 0.000004151 0.000001895 44 1 0.000004061 0.000002351 0.000001394 45 1 0.000003115 0.000000074 0.000000425 46 1 -0.000005011 0.000001764 0.000000066 47 1 -0.000004971 0.000005021 0.000001327 48 1 -0.000004217 0.000003498 0.000000834 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007436 RMS 0.000002780 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 0.000000044 Search for a local minimum. Step number 221 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 221 DE= -2.59D-11 DEPred=-1.37D-12 R= 1.89D+01 Trust test= 1.89D+01 RLast= 2.36D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-4.40589079D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18302830D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004317 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 0.00000 0.00000 0.00000 0.00000 3.27146 R2 3.23498 0.00000 0.00000 -0.00000 -0.00000 3.23498 R3 2.56207 0.00000 0.00000 -0.00000 -0.00000 2.56207 R4 2.53989 0.00000 0.00000 0.00000 0.00000 2.53989 R5 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R6 1.83791 0.00000 0.00000 -0.00000 -0.00000 1.83791 R7 2.54863 0.00000 0.00000 0.00000 0.00000 2.54863 R8 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R9 2.72579 0.00000 0.00000 0.00000 0.00000 2.72579 R10 2.49241 -0.00000 0.00000 0.00000 0.00000 2.49241 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49187 -0.00000 0.00000 0.00000 0.00000 2.49187 R13 2.45953 0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60092 -0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19096 0.00000 0.00000 0.00000 0.00000 2.19096 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05480 0.00000 0.00000 -0.00000 -0.00000 2.05480 R21 2.94839 -0.00000 0.00000 -0.00000 -0.00000 2.94839 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05907 0.00000 0.00000 0.00000 0.00000 2.05907 R26 2.05670 0.00000 0.00000 0.00000 0.00000 2.05670 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58397 -0.00000 0.00000 -0.00000 -0.00000 2.58397 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69667 0.00000 0.00000 0.00000 0.00000 2.69667 R33 2.64352 -0.00000 0.00000 0.00000 0.00000 2.64352 R34 2.64236 -0.00000 0.00000 -0.00000 -0.00000 2.64236 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R38 2.04119 0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64087 0.00000 0.00000 -0.00000 -0.00000 2.64087 R40 2.61221 0.00000 0.00000 0.00000 0.00000 2.61221 R41 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62874 -0.00000 0.00000 -0.00000 -0.00000 2.62874 R44 2.62672 -0.00000 0.00000 -0.00000 -0.00000 2.62672 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 -0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85433 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000264 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-2.235035D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902577 8.103127 6.706887 2 9 0 -1.698128 11.030785 3.033329 3 9 0 2.321029 9.169906 -0.074349 4 8 0 1.177340 8.315332 4.492179 5 7 0 1.079690 11.286608 4.980814 6 7 0 2.365413 11.070292 5.325854 7 7 0 2.158786 13.024905 4.211942 8 7 0 -0.480471 7.326299 6.511775 9 7 0 3.576963 4.014990 12.028688 10 6 0 2.968369 12.140000 4.844459 11 6 0 0.977454 12.448232 4.315447 12 6 0 0.046926 10.313779 5.240815 13 6 0 0.063492 9.133606 4.239441 14 6 0 -1.258095 8.319211 4.395842 15 6 0 -1.262421 7.089528 3.487062 16 6 0 -1.427849 7.895337 5.824285 17 6 0 -2.170526 7.374837 8.072253 18 6 0 -0.877189 7.027849 7.795471 19 6 0 2.820684 4.525154 11.313144 20 6 0 0.069110 6.385340 8.712506 21 6 0 -0.209322 6.270868 10.078622 22 6 0 0.686397 5.659958 10.934115 23 6 0 1.889789 5.153223 10.432608 24 6 0 2.181312 5.264775 9.070423 25 6 0 1.275669 5.875426 8.223236 26 6 0 0.192686 9.629689 2.811837 27 6 0 1.221282 9.171725 1.994929 28 6 0 1.317595 9.628080 0.693550 29 6 0 0.423874 10.533474 0.153339 30 6 0 -0.604502 11.000366 0.960166 31 6 0 -0.698083 10.542394 2.259020 32 1 0 4.029038 12.289362 4.960831 33 1 0 0.037769 12.824088 3.946425 34 1 0 0.992100 7.854239 5.328239 35 1 0 -2.085126 8.975004 4.125273 36 1 0 -2.727366 7.232181 8.981970 37 1 0 -1.127486 6.672753 10.482541 38 1 0 0.464559 5.578134 11.988068 39 1 0 3.110589 4.872165 8.684028 40 1 0 1.494837 5.956565 7.169184 41 1 0 1.937696 8.464914 2.381615 42 1 0 0.534334 10.864935 -0.868190 43 1 0 -1.329097 11.713550 0.596356 44 1 0 -0.907541 10.831507 5.209368 45 1 0 0.199110 9.920986 6.243255 46 1 0 -0.411953 6.452180 3.721625 47 1 0 -2.177914 6.518002 3.627586 48 1 0 -1.197607 7.387357 2.442089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849423 0.000000 3 F 8.626078 5.410560 0.000000 4 O 4.647115 4.215477 4.784506 0.000000 5 N 5.382595 3.402119 5.619255 3.012770 0.000000 6 N 6.201858 4.665790 5.725001 3.113894 1.348677 7 N 7.487726 4.499047 5.767116 4.818905 2.185701 8 N 2.551103 5.225465 7.390826 2.793795 4.523494 9 N 9.328390 12.568390 13.214916 9.002782 10.430020 10 C 7.364305 5.127059 5.782316 4.237921 2.077012 11 C 6.297107 3.288117 5.641181 4.141503 1.342585 12 C 3.966852 2.903843 5.893297 2.414970 1.442428 13 C 3.993461 2.856098 4.868940 1.405029 2.493534 14 C 2.844634 3.066383 5.789336 2.437342 3.822680 15 C 3.752967 3.991142 5.463766 2.909517 5.033117 16 C 1.731180 4.206366 7.104400 2.955996 4.301153 17 C 1.711879 6.243386 9.474358 4.990959 5.951710 18 C 2.538392 6.274984 8.760768 4.097614 5.467056 19 C 8.171610 11.458544 12.308467 7.974434 9.425854 20 C 3.975452 7.546942 9.488612 4.771185 6.242533 21 C 4.688219 8.631889 10.857712 6.108274 7.266832 22 C 6.059643 9.846530 11.669534 6.985025 8.200955 23 C 6.749052 10.107829 11.256813 6.767216 8.246013 24 C 6.283985 9.205619 9.944668 5.592332 7.362129 25 C 4.971891 7.896602 8.988676 4.459103 6.311308 26 C 5.204080 2.363748 3.615427 2.349601 2.869952 27 C 6.352217 3.613493 2.343365 2.640378 3.661733 28 C 7.503036 4.066538 1.344051 4.021512 4.603037 29 C 7.740856 3.611725 2.347415 4.930862 4.929688 30 C 6.833735 2.344130 3.602713 4.781159 4.368529 31 C 5.531124 1.355791 4.055043 3.669335 3.335041 32 H 8.283752 6.172496 6.164522 4.913728 3.115215 33 H 6.209127 2.657633 5.893467 4.682452 2.125889 34 H 4.138976 4.753355 5.717079 0.972583 3.451019 35 H 2.844841 2.359734 6.090075 3.348652 4.011424 36 H 2.442386 7.132675 10.547890 6.047989 6.851373 37 H 4.410497 8.649210 11.383143 6.625309 7.511876 38 H 6.753078 10.704950 12.721997 8.011783 9.059066 39 H 7.106783 9.642757 9.787908 5.758858 7.680067 40 H 4.915149 7.283407 7.967240 3.582030 5.776735 41 H 6.501316 4.497515 2.583740 2.248332 3.931154 42 H 8.764801 4.498138 2.587584 5.970552 5.889489 43 H 7.269772 2.557575 4.499266 5.745220 5.020758 44 H 3.696861 2.323765 6.411104 3.345478 2.051449 45 H 3.624918 3.890346 6.706622 2.569305 2.057694 46 H 4.223816 4.805374 5.409681 2.567284 5.213661 47 H 3.538340 4.576958 6.401359 3.903286 5.931510 48 H 4.648413 3.724869 4.678754 3.271755 5.180286 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850047 6.687976 0.000000 9 N 9.806789 12.012131 7.606830 0.000000 10 C 1.318929 1.355934 6.151924 10.862749 0.000000 11 C 2.201379 1.318640 5.760520 11.720541 2.082932 12 C 2.440272 3.587302 3.289152 9.910152 3.467998 13 C 3.198420 4.419640 2.953939 9.960776 4.224070 14 C 4.643617 5.818286 2.463279 10.008218 5.715128 15 C 5.691118 6.889035 3.133112 10.287458 6.726766 16 C 4.971681 6.463441 1.301527 8.865655 6.189019 17 C 6.463268 8.097420 2.300812 7.744389 7.715807 18 C 5.740629 7.617316 1.376348 6.843750 7.044919 19 C 8.882215 11.095537 6.465074 1.159408 9.992577 20 C 6.220224 8.288886 2.455740 5.377792 7.515558 21 C 7.228591 9.254344 3.729592 4.819511 8.481798 22 C 7.971411 10.079582 4.867789 3.501339 9.180537 23 C 7.830509 10.036554 5.070831 2.586426 9.011427 24 C 6.910841 9.155597 4.228670 3.501590 8.108450 25 C 6.047231 8.245328 2.849238 4.820647 7.316165 26 C 3.621652 4.165734 4.410021 11.310548 4.258830 27 C 4.001082 4.543243 5.167539 11.524645 4.470211 28 C 4.963481 4.962368 6.510221 12.849002 5.124923 29 C 5.550916 5.068472 7.178685 13.908864 5.573328 30 C 5.280579 4.723194 6.658416 13.740170 5.399250 31 C 4.366825 4.258928 5.336342 12.503176 4.762322 32 H 2.094521 2.144691 6.882811 10.891473 1.077437 33 H 3.224369 2.146984 6.088947 12.467922 3.140519 34 H 3.496997 5.416923 1.961618 8.143547 4.744199 35 H 5.063489 5.866855 3.314896 10.914437 6.006017 36 H 7.350829 8.954513 3.340548 7.705671 8.581788 37 H 7.624311 9.511563 4.075872 5.620152 8.857471 38 H 8.840936 10.899217 5.825715 3.483120 10.017900 39 H 7.088681 9.347334 4.861807 3.484107 8.220946 40 H 5.505086 7.690743 2.492027 5.632028 6.768347 41 H 3.954679 4.918587 4.919573 10.749652 4.542482 42 H 6.462292 5.754308 8.247161 14.916729 6.339139 43 H 6.035839 5.192056 7.413523 14.629951 6.057760 44 H 3.283720 3.899771 3.763660 10.633851 4.107066 45 H 2.618281 4.195340 2.695614 8.930952 3.814374 46 H 5.622658 7.074590 2.924674 9.531980 6.711083 47 H 6.652013 7.841442 3.442847 10.486285 7.718281 48 H 5.880070 6.795564 4.132838 11.228189 6.761239 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439163 1.547847 0.000000 14 C 4.696057 2.528905 1.560221 0.000000 15 C 5.866767 3.896900 2.549975 1.529058 0.000000 16 C 5.365717 2.892103 2.503825 1.499645 2.477762 17 C 7.054268 4.644514 4.772269 3.903892 4.682951 18 C 6.703045 4.263519 4.238448 3.656526 4.326036 19 C 10.730350 8.836011 8.881284 8.881462 9.192134 20 C 7.544393 5.242686 5.249886 4.912730 5.438209 21 C 8.531263 6.309926 6.508896 6.131038 6.725168 22 C 9.485364 7.381100 7.567886 7.321318 7.829442 23 C 9.563951 7.548655 7.585126 7.508342 7.869328 24 C 8.698340 6.686848 6.541514 6.558262 6.809034 25 C 7.652550 5.486677 5.287318 5.200095 5.508837 26 C 3.289512 2.527678 1.516853 2.516185 3.004277 27 C 4.022406 3.635818 2.525820 3.555063 3.568023 28 C 4.602943 4.770995 3.793498 4.696198 4.572137 29 C 4.614747 5.106150 4.334252 5.072555 5.081148 30 C 3.982061 4.384029 3.832056 4.406772 4.702415 31 C 3.266272 3.081948 2.546909 3.134033 3.707944 32 H 3.123128 4.454047 5.119058 6.635893 7.563716 33 H 1.077243 2.824391 3.702185 4.709051 5.898024 34 H 4.704331 2.636348 1.919524 2.479706 3.009582 35 H 4.634530 2.753615 2.157486 1.089612 2.153875 36 H 7.918921 5.584728 5.822017 4.936898 5.688622 37 H 8.707466 6.489376 6.815462 6.306805 7.009182 38 H 10.311664 8.253858 8.534838 8.253662 8.805332 39 H 9.001753 7.131122 6.870156 7.025387 7.144815 40 H 7.110080 4.979996 4.552552 4.566416 4.737520 41 H 4.530849 3.894655 2.722372 3.780399 3.654374 42 H 5.438132 6.153152 5.413603 6.115844 6.037405 43 H 4.437519 5.042202 4.676268 5.095358 5.453641 44 H 2.639337 1.086296 2.183238 2.663896 4.134571 45 H 3.272496 1.087351 2.157227 2.846413 4.213054 46 H 6.183504 4.174980 2.772045 2.157853 1.088361 47 H 6.752564 4.686186 3.498521 2.163478 1.088354 48 H 5.818316 4.236233 2.805393 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715941 6.598200 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218385 0.000000 21 C 4.714138 3.015060 2.496367 3.708436 1.398893 22 C 5.964673 4.392388 3.763910 2.446757 2.417182 23 C 6.305756 5.195479 4.257333 1.427018 2.791368 24 C 5.521170 4.938339 3.753447 2.446555 2.417679 25 C 4.140534 3.761288 2.479084 3.709156 1.398278 26 C 3.835225 6.192019 5.722832 10.258405 6.734906 27 C 4.828150 7.187978 6.530396 10.534602 7.363238 28 C 6.071598 8.466956 7.874995 11.877496 8.739435 29 C 6.522904 8.911627 8.507899 12.899064 9.517994 30 C 5.829130 8.135027 7.910539 12.682445 9.047153 31 C 4.500065 6.781975 6.560213 11.426551 7.714737 32 H 7.059081 8.501064 7.732384 10.104203 8.038256 33 H 5.474211 7.182852 7.017741 11.440519 8.010867 34 H 2.470608 4.214456 3.203809 7.088414 3.803004 35 H 2.117625 4.259868 4.326762 9.774130 5.691203 36 H 3.478433 1.076107 2.207416 6.598729 2.934285 37 H 4.825378 2.718518 2.721964 4.570572 2.155799 38 H 6.851486 5.050289 4.634634 2.667511 3.396656 39 H 6.157526 5.876037 4.619403 2.667717 3.397221 40 H 3.756286 4.032607 2.677012 4.580307 2.144386 41 H 4.848019 7.102754 6.268857 9.801713 6.920724 42 H 7.580099 9.971388 9.579909 13.921391 10.586451 43 H 6.474546 8.684554 8.601585 13.555194 9.809011 44 H 3.044657 4.662596 4.599637 9.535503 5.744059 45 H 2.631689 3.929794 3.455146 7.854389 4.314498 46 H 2.745165 4.782451 4.140539 8.473166 5.014458 47 H 2.699099 4.526509 4.395804 9.382176 5.560857 48 H 3.427872 5.713622 5.374998 10.150590 6.475086 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421629 1.397490 0.000000 25 C 2.409155 2.782541 2.404172 1.382320 0.000000 26 C 8.015576 9.053945 8.999726 7.885240 6.674622 27 C 8.706761 9.619130 9.369615 8.139320 7.047010 28 C 10.083746 11.000617 10.733173 9.484537 8.413105 29 C 10.820443 11.834070 11.694417 10.505340 9.356613 30 C 10.279618 11.387099 11.407792 10.316687 9.085826 31 C 8.923620 10.050485 10.126588 9.085119 7.826121 32 H 8.965363 9.529027 9.243441 8.345517 7.704733 33 H 8.978284 10.028624 10.214829 9.380477 8.252722 34 H 5.149429 6.027783 5.844306 4.703561 3.518113 35 H 6.802452 8.064193 8.377854 7.511511 6.139677 36 H 2.909865 4.235155 5.267308 5.289010 4.294269 37 H 1.080595 2.125993 3.378670 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399719 3.862673 39 H 3.863039 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286582 9.087287 8.705635 7.418921 6.424038 42 H 11.895007 12.899974 12.734558 11.526073 10.397058 43 H 10.990453 12.148147 12.253611 11.212470 9.951774 44 H 6.707948 7.877708 8.206717 7.445620 6.197785 45 H 5.310388 6.355940 6.568153 5.796749 4.630968 46 H 6.362810 7.338529 7.212670 6.061732 4.842026 47 H 6.749244 7.894675 8.044697 7.085048 5.784474 48 H 7.780739 8.868364 8.852783 7.736747 6.467201 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425216 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390002 2.373276 2.711019 2.385951 1.380404 32 H 5.139031 5.138066 5.713495 6.260378 6.255919 33 H 3.393446 4.306831 4.736414 4.447864 3.557557 34 H 3.181755 3.591552 4.973208 5.854978 5.614918 35 H 2.709641 3.938198 4.876653 4.949765 4.038841 36 H 7.235004 8.256657 9.528901 9.938490 9.113457 37 H 8.326225 9.154295 10.513644 11.135722 10.472696 38 H 10.034552 10.646565 12.028960 12.830349 12.335238 39 H 8.101285 8.173111 9.470021 10.584966 10.536355 40 H 5.845845 6.097950 7.446158 8.444947 8.270372 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898797 4.197545 5.176107 5.236881 4.263339 45 H 3.443766 4.433340 5.668865 6.124765 5.451778 46 H 3.360040 3.611767 4.716664 5.485274 5.324352 47 H 3.995971 4.611111 5.522656 5.913011 5.448150 48 H 2.664147 3.038905 3.795322 4.214929 3.949899 31 32 33 34 35 31 C 0.000000 32 H 5.718160 0.000000 33 H 2.931713 4.152732 0.000000 34 H 4.416220 5.387791 5.245908 0.000000 35 H 2.804193 7.004721 4.399331 3.488920 0.000000 36 H 7.763605 9.348456 8.016989 5.250822 5.199751 37 H 9.098616 9.414102 9.050832 5.696962 6.828784 38 H 10.984079 10.350273 10.833006 7.057781 8.936619 39 H 9.377538 8.349883 9.752958 4.964079 8.038096 40 H 7.067421 7.169610 7.724772 2.691280 5.585025 41 H 3.358316 5.064827 5.006072 3.154310 4.414027 42 H 3.376734 6.944022 5.221626 6.904316 5.947108 43 H 2.129375 6.934682 3.784783 6.532454 4.530394 44 H 2.971871 5.153341 2.541460 3.533679 2.451238 45 H 4.131009 4.682111 3.705329 2.395314 3.255528 46 H 4.353267 7.438463 6.391714 2.553106 3.054028 47 H 4.500955 8.579766 6.691609 3.837544 2.508618 48 H 3.199577 7.595494 5.774705 3.652760 2.478190 36 37 38 39 40 36 H 0.000000 37 H 2.263689 0.000000 38 H 4.686244 2.449369 0.000000 39 H 6.303980 4.943485 4.291451 0.000000 40 H 4.768688 4.285772 4.942300 2.466036 0.000000 41 H 8.176009 8.844896 10.138421 7.348737 5.422984 42 H 10.993692 12.213728 13.901026 11.566990 9.466470 43 H 9.610221 11.098961 13.062605 11.485896 9.182568 44 H 5.522629 6.719372 8.685123 7.983256 5.777314 45 H 4.826437 5.502946 7.206504 6.318597 4.272340 46 H 5.800066 6.802251 8.358607 6.287305 3.970787 47 H 5.429676 6.936696 8.818371 7.499644 5.132955 48 H 6.718205 8.072449 9.857068 7.990529 5.625108 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657502 6.246346 4.715464 0.000000 45 H 4.478291 7.181649 6.118511 1.767101 0.000000 46 H 3.371584 6.436946 6.187930 4.651612 4.331817 47 H 4.720292 6.816460 6.074748 4.766781 4.906350 48 H 3.315857 5.104030 4.705312 4.427656 4.776919 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389120 0.0704132 0.0657427 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6402442363 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6003924000 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= -0.000015 -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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3560. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1301 829. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3560. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2000 60. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000233 0.000005616 0.000002236 2 9 0.000002904 0.000004321 0.000001960 3 9 -0.000002733 -0.000002370 -0.000001255 4 8 -0.000001130 -0.000001300 -0.000000527 5 7 0.000004818 -0.000001588 0.000000116 6 7 0.000004353 -0.000003505 -0.000000798 7 7 0.000007668 -0.000003075 -0.000000244 8 7 -0.000001458 0.000001389 0.000000001 9 7 -0.000003755 -0.000007359 -0.000003405 10 6 0.000006120 -0.000004655 -0.000001193 11 6 0.000006426 -0.000000914 0.000000620 12 6 0.000003228 0.000000612 0.000000564 13 6 0.000000307 0.000000815 0.000000339 14 6 -0.000001182 0.000003106 0.000001186 15 6 -0.000004012 0.000003431 0.000000873 16 6 -0.000000878 0.000003018 0.000001142 17 6 -0.000000545 0.000004117 0.000001588 18 6 -0.000001182 0.000001688 0.000000376 19 6 -0.000003108 -0.000005923 -0.000002600 20 6 -0.000001529 -0.000000310 -0.000000144 21 6 -0.000000920 -0.000000047 0.000000014 22 6 -0.000001314 -0.000001869 -0.000000948 23 6 -0.000002683 -0.000003970 -0.000001844 24 6 -0.000003490 -0.000004223 -0.000002006 25 6 -0.000002718 -0.000002434 -0.000001331 26 6 0.000000174 0.000000853 0.000000330 27 6 -0.000001204 -0.000000878 -0.000000488 28 6 -0.000001280 -0.000000794 -0.000000447 29 6 -0.000000072 0.000001094 0.000000349 30 6 0.000001347 0.000002744 0.000001223 31 6 0.000001365 0.000002620 0.000001176 32 1 0.000006509 -0.000006648 -0.000001761 33 1 0.000006659 0.000000917 0.000001119 34 1 -0.000001310 -0.000001151 -0.000000678 35 1 -0.000000095 0.000004715 0.000001813 36 1 0.000000144 0.000004805 0.000001905 37 1 0.000000158 0.000001600 0.000000609 38 1 -0.000000796 -0.000001690 -0.000000734 39 1 -0.000004429 -0.000005833 -0.000002792 40 1 -0.000003530 -0.000002523 -0.000001401 41 1 -0.000002287 -0.000002218 -0.000001144 42 1 -0.000000163 0.000001064 0.000000375 43 1 0.000002412 0.000004144 0.000001901 44 1 0.000004043 0.000002302 0.000001400 45 1 0.000003134 0.000000071 0.000000384 46 1 -0.000005039 0.000001753 0.000000047 47 1 -0.000004960 0.000005010 0.000001305 48 1 -0.000004199 0.000003468 0.000000791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007668 RMS 0.000002783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000258 RMS 0.000000063 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= 7.96D-11 DEPred=-2.24D-11 R=-3.56D+00 Trust test=-3.56D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-6.63499053D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18302822D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004864 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 0.00000 0.00000 -0.00000 -0.00000 3.27146 R2 3.23498 -0.00000 0.00000 0.00000 0.00000 3.23498 R3 2.56207 -0.00000 0.00000 0.00000 0.00000 2.56207 R4 2.53989 -0.00000 0.00000 -0.00000 -0.00000 2.53989 R5 2.65512 -0.00000 0.00000 -0.00000 -0.00000 2.65512 R6 1.83791 -0.00000 0.00000 -0.00000 -0.00000 1.83791 R7 2.54863 -0.00000 0.00000 -0.00000 -0.00000 2.54863 R8 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R9 2.72579 -0.00000 0.00000 -0.00000 -0.00000 2.72579 R10 2.49241 0.00000 0.00000 -0.00000 -0.00000 2.49241 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49187 0.00000 0.00000 0.00000 0.00000 2.49187 R13 2.45953 -0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60092 0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19096 -0.00000 0.00000 -0.00000 -0.00000 2.19096 R16 2.03606 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2.64236 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64087 -0.00000 0.00000 0.00000 0.00000 2.64087 R40 2.61221 -0.00000 0.00000 -0.00000 -0.00000 2.61221 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62874 0.00000 0.00000 0.00000 0.00000 2.62874 R44 2.62672 0.00000 0.00000 0.00000 0.00000 2.62672 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85433 0.00000 0.00000 0.00000 0.00000 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D103 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D104 3.13876 -0.00000 0.00000 -0.00000 -0.00000 3.13875 D105 0.02865 0.00000 0.00000 0.00000 0.00000 0.02865 D106 -3.13394 -0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11940 0.00000 0.00000 0.00000 0.00000 -3.11940 D108 0.00120 -0.00000 0.00000 -0.00000 -0.00000 0.00120 D109 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D110 -0.00129 -0.00000 0.00000 0.00000 0.00000 -0.00129 D111 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D112 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D113 -3.13827 0.00000 0.00000 0.00000 0.00000 -3.13827 D114 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D115 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D116 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D117 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D118 3.13423 -0.00000 0.00000 0.00000 0.00000 3.13423 D119 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12265 -0.00000 0.00000 -0.00000 -0.00000 3.12265 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000296 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-2.943940D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902560 8.103163 6.706896 2 9 0 -1.698138 11.030768 3.033314 3 9 0 2.321060 9.169924 -0.074332 4 8 0 1.177346 8.315345 4.492189 5 7 0 1.079663 11.286621 4.980821 6 7 0 2.365384 11.070322 5.325878 7 7 0 2.158747 13.024927 4.211954 8 7 0 -0.480472 7.326283 6.511767 9 7 0 3.576951 4.014946 12.028667 10 6 0 2.968333 12.140034 4.844483 11 6 0 0.977420 12.448241 4.315449 12 6 0 0.046907 10.313780 5.240814 13 6 0 0.063491 9.133608 4.239442 14 6 0 -1.258089 8.319199 4.395836 15 6 0 -1.262396 7.089513 3.487063 16 6 0 -1.427846 7.895332 5.824281 17 6 0 -2.170509 7.374876 8.072264 18 6 0 -0.877182 7.027857 7.795470 19 6 0 2.820676 4.525119 11.313127 20 6 0 0.069114 6.385339 8.712503 21 6 0 -0.209280 6.270938 10.078632 22 6 0 0.686436 5.660018 10.934121 23 6 0 1.889785 5.153200 10.432596 24 6 0 2.181270 5.264682 9.070396 25 6 0 1.275631 5.875345 8.223214 26 6 0 0.192690 9.629689 2.811837 27 6 0 1.221297 9.171734 1.994938 28 6 0 1.317615 9.628089 0.693559 29 6 0 0.423889 10.533473 0.153339 30 6 0 -0.604497 11.000356 0.960159 31 6 0 -0.698084 10.542384 2.259012 32 1 0 4.028999 12.289409 4.960867 33 1 0 0.037735 12.824084 3.946414 34 1 0 0.992102 7.854244 5.328244 35 1 0 -2.085124 8.974984 4.125259 36 1 0 -2.727341 7.232238 8.981989 37 1 0 -1.127409 6.672890 10.482563 38 1 0 0.464628 5.578249 11.988085 39 1 0 3.110515 4.872009 8.683989 40 1 0 1.494769 5.956431 7.169151 41 1 0 1.937716 8.464932 2.381630 42 1 0 0.534354 10.864934 -0.868189 43 1 0 -1.329098 11.713532 0.596342 44 1 0 -0.907565 10.831498 5.209361 45 1 0 0.199090 9.920989 6.243255 46 1 0 -0.411927 6.452170 3.721639 47 1 0 -2.177886 6.517981 3.627578 48 1 0 -1.197570 7.387336 2.442089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849403 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647104 4.215477 4.784507 0.000000 5 N 5.382549 3.402121 5.619257 3.012770 0.000000 6 N 6.201813 4.665794 5.725010 3.113899 1.348677 7 N 7.487678 4.499048 5.767117 4.818904 2.185701 8 N 2.551103 5.225472 7.390825 2.793796 4.523504 9 N 9.328388 12.568401 13.214903 9.002779 10.430045 10 C 7.364258 5.127062 5.782323 4.237923 2.077012 11 C 6.297060 3.288117 5.641180 4.141501 1.342585 12 C 3.966810 2.903845 5.893297 2.414969 1.442428 13 C 3.993445 2.856099 4.868941 1.405029 2.493534 14 C 2.844636 3.066385 5.789339 2.437343 3.822680 15 C 3.752992 3.991147 5.463772 2.909516 5.033117 16 C 1.731180 4.206366 7.104401 2.955995 4.301147 17 C 1.711879 6.243373 9.474356 4.990947 5.951671 18 C 2.538391 6.274982 8.760765 4.097606 5.467043 19 C 8.171608 11.458554 12.308455 7.974430 9.425875 20 C 3.975452 7.546944 9.488606 4.771178 6.242533 21 C 4.688220 8.631871 10.857690 6.108247 7.266782 22 C 6.059644 9.846518 11.669511 6.985001 8.200919 23 C 6.749050 10.107837 11.256802 6.767212 8.246029 24 C 6.283982 9.205647 9.944673 5.592351 7.362195 25 C 4.971888 7.896630 8.988684 4.459126 6.311373 26 C 5.204069 2.363749 3.615427 2.349602 2.869954 27 C 6.352212 3.613493 2.343365 2.640379 3.661735 28 C 7.503033 4.066538 1.344051 4.021513 4.603039 29 C 7.740851 3.611724 2.347415 4.930863 4.929691 30 C 6.833726 2.344130 3.602712 4.781160 4.368532 31 C 5.531111 1.355791 4.055043 3.669335 3.335043 32 H 8.283706 6.172499 6.164534 4.913732 3.115215 33 H 6.209081 2.657629 5.893459 4.682447 2.125889 34 H 4.138965 4.753357 5.717077 0.972583 3.451026 35 H 2.844842 2.359735 6.090076 3.348653 4.011425 36 H 2.442388 7.132659 10.547888 6.047975 6.851325 37 H 4.410499 8.649170 11.383108 6.625265 7.511781 38 H 6.753080 10.704926 12.721964 8.011748 9.059002 39 H 7.106780 9.642800 9.787926 5.758896 7.680173 40 H 4.915144 7.283454 7.967267 3.582088 5.776852 41 H 6.501313 4.497515 2.583741 2.248333 3.931155 42 H 8.764798 4.498138 2.587583 5.970553 5.889491 43 H 7.269761 2.557575 4.499266 5.745221 5.020761 44 H 3.696813 2.323768 6.411105 3.345477 2.051449 45 H 3.624870 3.890348 6.706621 2.569302 2.057693 46 H 4.223836 4.805381 5.409695 2.567286 5.213664 47 H 3.538383 4.576959 6.401364 3.903288 5.931511 48 H 4.648438 3.724877 4.678755 3.271749 5.180287 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850057 6.687986 0.000000 9 N 9.806815 12.012164 7.606828 0.000000 10 C 1.318929 1.355934 6.151934 10.862780 0.000000 11 C 2.201379 1.318640 5.760530 11.720570 2.082931 12 C 2.440272 3.587302 3.289162 9.910171 3.467998 13 C 3.198424 4.419640 2.953943 9.960780 4.224072 14 C 4.643620 5.818286 2.463277 10.008212 5.715130 15 C 5.691122 6.889037 3.133097 10.287431 6.726769 16 C 4.971676 6.463435 1.301527 8.865653 6.189014 17 C 6.463226 8.097378 2.300812 7.744388 7.715763 18 C 5.740614 7.617303 1.376347 6.843749 7.044904 19 C 8.882236 11.095564 6.465072 1.159408 9.992602 20 C 6.220221 8.288886 2.455740 5.377791 7.515555 21 C 7.228531 9.254287 3.729588 4.819511 8.481735 22 C 7.971365 10.079540 4.867785 3.501338 9.180489 23 C 7.830523 10.036574 5.070829 2.586426 9.011444 24 C 6.910917 9.155675 4.228671 3.501590 8.108532 25 C 6.047306 8.245400 2.849241 4.820646 7.316242 26 C 3.621660 4.165735 4.410023 11.310549 4.258835 27 C 4.001091 4.543244 5.167538 11.524639 4.470218 28 C 4.963490 4.962370 6.510221 12.848995 5.124931 29 C 5.550924 5.068474 7.178686 13.908861 5.573335 30 C 5.280586 4.723196 6.658419 13.740172 5.399255 31 C 4.366832 4.258930 5.336345 12.503181 4.762327 32 H 2.094521 2.144691 6.882822 10.891506 1.077437 33 H 3.224369 2.146985 6.088956 12.467950 3.140519 34 H 3.497008 5.416930 1.961617 8.143545 4.744208 35 H 5.063493 5.866856 3.314897 10.914437 6.006019 36 H 7.350775 8.954459 3.340548 7.705668 8.581732 37 H 7.624200 9.511453 4.075865 5.620152 8.857354 38 H 8.840857 10.899141 5.825710 3.483119 10.017815 39 H 7.088809 9.347461 4.861810 3.484106 8.221084 40 H 5.505226 7.690872 2.492032 5.632029 6.768488 41 H 3.954688 4.918587 4.919572 10.749642 4.542488 42 H 6.462300 5.754310 8.247162 14.916724 6.339145 43 H 6.035845 5.192058 7.413526 14.629956 6.057765 44 H 3.283719 3.899772 3.763668 10.633871 4.107066 45 H 2.618278 4.195339 2.695627 8.930974 3.814372 46 H 5.622665 7.074595 2.924651 9.531942 6.711090 47 H 6.652017 7.841443 3.442834 10.486259 7.718284 48 H 5.880073 6.795566 4.132824 11.228158 6.761241 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439162 1.547846 0.000000 14 C 4.696057 2.528904 1.560223 0.000000 15 C 5.866768 3.896899 2.549975 1.529057 0.000000 16 C 5.365711 2.892097 2.503823 1.499645 2.477762 17 C 7.054229 4.644481 4.772255 3.903893 4.682966 18 C 6.703033 4.263508 4.238442 3.656524 4.326033 19 C 10.730375 8.836027 8.881287 8.881457 9.192109 20 C 7.544393 5.242687 5.249884 4.912727 5.438198 21 C 8.531214 6.309888 6.508873 6.131031 6.725169 22 C 9.485329 7.381074 7.567868 7.321311 7.829437 23 C 9.563969 7.548668 7.585127 7.508337 7.869306 24 C 8.698408 6.686898 6.541536 6.558260 6.808998 25 C 7.652615 5.486728 5.287343 5.200095 5.508803 26 C 3.289511 2.527679 1.516853 2.516187 3.004280 27 C 4.022405 3.635818 2.525820 3.555065 3.568027 28 C 4.602943 4.770996 3.793498 4.696201 4.572143 29 C 4.614747 5.106151 4.334252 5.072557 5.081155 30 C 3.982061 4.384030 3.832056 4.406774 4.702421 31 C 3.266272 3.081949 2.546910 3.134035 3.707948 32 H 3.123127 4.454047 5.119061 6.635896 7.563721 33 H 1.077244 2.824390 3.702181 4.709047 5.898021 34 H 4.704336 2.636353 1.919525 2.479703 3.009572 35 H 4.634530 2.753616 2.157487 1.089612 2.153875 36 H 7.918872 5.584689 5.822002 4.936900 5.688642 37 H 8.707369 6.489302 6.815419 6.306794 7.009195 38 H 10.311599 8.253812 8.534808 8.253654 8.805334 39 H 9.001862 7.131201 6.870195 7.025388 7.144768 40 H 7.110194 4.980088 4.552604 4.566418 4.737468 41 H 4.530847 3.894654 2.722372 3.780401 3.654377 42 H 5.438132 6.153153 5.413603 6.115847 6.037412 43 H 4.437519 5.042203 4.676269 5.095360 5.453648 44 H 2.639338 1.086296 2.183238 2.663895 4.134570 45 H 3.272497 1.087351 2.157226 2.846412 4.213051 46 H 6.183507 4.174979 2.772047 2.157853 1.088361 47 H 6.752563 4.686185 3.498522 2.163477 1.088354 48 H 5.818317 4.236232 2.805391 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424016 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715939 6.598199 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714135 3.015063 2.496367 3.708436 1.398893 22 C 5.964670 4.392391 3.763910 2.446757 2.417182 23 C 6.305754 5.195478 4.257332 1.427018 2.791367 24 C 5.521170 4.938336 3.753446 2.446555 2.417678 25 C 4.140534 3.761284 2.479084 3.709155 1.398279 26 C 3.835225 6.192010 5.722827 10.258405 6.734903 27 C 4.828150 7.187973 6.530391 10.534595 7.363233 28 C 6.071599 8.466952 7.874991 11.877488 8.739430 29 C 6.522905 8.911622 8.507896 12.899060 9.517991 30 C 5.829130 8.135019 7.910536 12.682446 9.047152 31 C 4.500064 6.781965 6.560209 11.426554 7.714736 32 H 7.059076 8.501019 7.732368 10.104229 8.038252 33 H 5.474203 7.182816 7.017731 11.440544 8.010868 34 H 2.470605 4.214445 3.203802 7.088412 3.802998 35 H 2.117625 4.259869 4.326763 9.774130 5.691204 36 H 3.478434 1.076107 2.207416 6.598726 2.934283 37 H 4.825373 2.718525 2.721963 4.570573 2.155799 38 H 6.851483 5.050293 4.634634 2.667511 3.396655 39 H 6.157527 5.876033 4.619403 2.667716 3.397220 40 H 3.756287 4.032599 2.677010 4.580308 2.144386 41 H 4.848020 7.102750 6.268852 9.801703 6.920717 42 H 7.580101 9.971384 9.579906 13.921386 10.586448 43 H 6.474546 8.684545 8.601583 13.555197 9.809011 44 H 3.044649 4.662561 4.599627 9.535521 5.744060 45 H 2.631681 3.929754 3.455134 7.854408 4.314498 46 H 2.745162 4.782461 4.140529 8.473130 5.014438 47 H 2.699103 4.526539 4.395808 9.382152 5.560850 48 H 3.427872 5.713636 5.374994 10.150561 6.475073 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782773 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015553 9.053926 8.999724 7.885258 6.674643 27 C 8.706738 9.619108 9.369609 8.139332 7.047025 28 C 10.083723 11.000595 10.733166 9.484547 8.413118 29 C 10.820423 11.834051 11.694413 10.505354 9.356629 30 C 10.279598 11.387082 11.407792 10.316705 9.085846 31 C 8.923600 10.050468 10.126590 9.085141 7.826143 32 H 8.965295 9.528973 9.243459 8.345605 7.704814 33 H 8.978242 10.028595 10.214847 9.380538 8.252780 34 H 5.149404 6.027763 5.844303 4.703579 3.518136 35 H 6.802449 8.064190 8.377854 7.511515 6.139681 36 H 2.909872 4.235159 5.267306 5.289004 4.294262 37 H 1.080596 2.125994 3.378671 3.863241 3.393426 38 H 2.140089 1.080150 2.152042 3.399720 3.862674 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136478 1.079651 41 H 8.286558 9.087263 8.705625 7.418930 6.424050 42 H 11.894986 12.899955 12.734553 11.526086 10.397072 43 H 10.990434 12.148131 12.253613 11.212491 9.951795 44 H 6.707914 7.877685 8.206730 7.445666 6.197831 45 H 5.310344 6.355911 6.568169 5.796807 4.631028 46 H 6.362804 7.338515 7.212637 6.061683 4.841979 47 H 6.749262 7.894682 8.044677 7.085003 5.784430 48 H 7.780736 8.868355 8.852757 7.736710 6.467167 26 27 28 29 30 26 C 0.000000 27 C 1.391072 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390003 2.373276 2.711019 2.385951 1.380404 32 H 5.139037 5.138076 5.713506 6.260387 6.255926 33 H 3.393440 4.306825 4.736406 4.447857 3.557551 34 H 3.181755 3.591552 4.973208 5.854978 5.614919 35 H 2.709641 3.938198 4.876653 4.949766 4.038842 36 H 7.234993 8.256651 9.528896 9.938484 9.113448 37 H 8.326185 9.154258 10.513608 11.135685 10.472659 38 H 10.034522 10.646534 12.028928 12.830320 12.335211 39 H 8.101320 8.173138 9.470045 10.584995 10.536389 40 H 5.845888 6.097987 7.446190 8.444981 8.270410 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140641 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898798 4.197546 5.176108 5.236883 4.263342 45 H 3.443766 4.433339 5.668864 6.124765 5.451779 46 H 3.360048 3.611779 4.716677 5.485288 5.324363 47 H 3.995972 4.611114 5.522660 5.913015 5.448152 48 H 2.664148 3.038904 3.795324 4.214936 3.949907 31 32 33 34 35 31 C 0.000000 32 H 5.718166 0.000000 33 H 2.931707 4.152732 0.000000 34 H 4.416221 5.387801 5.245910 0.000000 35 H 2.804194 7.004724 4.399328 3.488918 0.000000 36 H 7.763593 9.348397 8.016945 5.250809 5.199753 37 H 9.098577 9.413977 9.050745 5.696923 6.828775 38 H 10.984052 10.350179 10.832951 7.057752 8.936614 39 H 9.377575 8.350034 9.753055 4.964114 8.038103 40 H 7.067463 7.169760 7.724871 2.691339 5.585031 41 H 3.358316 5.064835 5.006065 3.154308 4.414028 42 H 3.376734 6.944031 5.221619 6.904316 5.947109 43 H 2.129375 6.934689 3.784777 6.532455 4.530395 44 H 2.971873 5.153341 2.541461 3.533682 2.451239 45 H 4.131010 4.682108 3.705330 2.395318 3.255529 46 H 4.353276 7.438472 6.391713 2.553093 3.054028 47 H 4.500957 8.579770 6.691604 3.837536 2.508616 48 H 3.199583 7.595497 5.774703 3.652746 2.478193 36 37 38 39 40 36 H 0.000000 37 H 2.263708 0.000000 38 H 4.686252 2.449371 0.000000 39 H 6.303971 4.943486 4.291451 0.000000 40 H 4.768677 4.285771 4.942301 2.466038 0.000000 41 H 8.176004 8.844859 10.138388 7.348760 5.423019 42 H 10.993687 12.213692 13.900996 11.567016 9.466501 43 H 9.610211 11.098924 13.062578 11.485932 9.182606 44 H 5.522588 6.719301 8.685081 7.983328 5.777393 45 H 4.826390 5.502861 7.206453 6.318685 4.272446 46 H 5.800080 6.802259 8.358601 6.287243 3.970715 47 H 5.429712 6.936736 8.818392 7.499580 5.132881 48 H 6.718225 8.072458 9.857065 7.990480 5.625059 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517424 0.000000 44 H 4.657502 6.246349 4.715466 0.000000 45 H 4.478290 7.181649 6.118512 1.767102 0.000000 46 H 3.371595 6.436960 6.187941 4.651611 4.331812 47 H 4.720295 6.816464 6.074750 4.766779 4.906348 48 H 3.315853 5.104037 4.705322 4.427658 4.776916 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389122 0.0704131 0.0657429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6405833374 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6007314969 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= 0.000016 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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1273. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2318 101. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1273. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 2977 2429. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000027 0.000005668 0.000002162 2 9 0.000002896 0.000004195 0.000002018 3 9 -0.000002713 -0.000002407 -0.000001248 4 8 -0.000000983 -0.000001335 -0.000000773 5 7 0.000004763 -0.000001044 0.000000173 6 7 0.000004603 -0.000003829 -0.000001040 7 7 0.000007300 -0.000003064 -0.000000267 8 7 -0.000001425 0.000001140 0.000000478 9 7 -0.000003537 -0.000007470 -0.000003237 10 6 0.000006266 -0.000004645 -0.000000879 11 6 0.000006223 -0.000001027 0.000000285 12 6 0.000003120 0.000000672 0.000000638 13 6 0.000000177 0.000000650 0.000000320 14 6 -0.000001116 0.000003194 0.000000985 15 6 -0.000004037 0.000003358 0.000000761 16 6 -0.000000888 0.000003280 0.000001092 17 6 -0.000000143 0.000003941 0.000001420 18 6 -0.000000995 0.000001734 0.000000630 19 6 -0.000003307 -0.000005828 -0.000002714 20 6 -0.000001659 -0.000000232 -0.000000381 21 6 -0.000000881 -0.000000022 -0.000000218 22 6 -0.000001416 -0.000001913 -0.000000850 23 6 -0.000002608 -0.000004004 -0.000001866 24 6 -0.000003359 -0.000004193 -0.000002005 25 6 -0.000003061 -0.000002272 -0.000001251 26 6 0.000000140 0.000000859 0.000000375 27 6 -0.000001299 -0.000000814 -0.000000471 28 6 -0.000001342 -0.000000691 -0.000000434 29 6 -0.000000070 0.000000994 0.000000419 30 6 0.000001377 0.000002734 0.000001223 31 6 0.000001455 0.000002659 0.000001238 32 1 0.000006581 -0.000006673 -0.000001752 33 1 0.000006898 0.000000889 0.000001212 34 1 -0.000001333 -0.000001206 -0.000000545 35 1 -0.000000116 0.000004758 0.000001801 36 1 0.000000101 0.000004822 0.000001833 37 1 0.000000153 0.000001497 0.000000609 38 1 -0.000000796 -0.000001724 -0.000000766 39 1 -0.000004420 -0.000005805 -0.000002779 40 1 -0.000003486 -0.000002503 -0.000001403 41 1 -0.000002266 -0.000002272 -0.000001140 42 1 -0.000000177 0.000001064 0.000000389 43 1 0.000002426 0.000004146 0.000001889 44 1 0.000004035 0.000002373 0.000001391 45 1 0.000003081 0.000000060 0.000000438 46 1 -0.000004996 0.000001755 0.000000068 47 1 -0.000004973 0.000005021 0.000001327 48 1 -0.000004224 0.000003507 0.000000846 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007470 RMS 0.000002781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000164 RMS 0.000000047 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= -1.05D-11 DEPred=-2.94D-11 R= 3.55D-01 Trust test= 3.55D-01 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-4.19480333D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18302831D-03 Quartic linear search produced a step of -0.38617. Iteration 1 RMS(Cart)= 0.00001855 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 -0.00000 0.00000 -0.00000 0.00000 3.27146 R2 3.23498 0.00000 -0.00000 -0.00000 -0.00000 3.23498 R3 2.56207 -0.00000 -0.00000 -0.00000 -0.00000 2.56207 R4 2.53989 0.00000 0.00000 -0.00000 0.00000 2.53989 R5 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R6 1.83791 0.00000 0.00000 0.00000 0.00000 1.83791 R7 2.54863 0.00000 0.00000 -0.00000 0.00000 2.54863 R8 2.53712 -0.00000 -0.00000 -0.00000 -0.00000 2.53712 R9 2.72579 0.00000 0.00000 -0.00000 0.00000 2.72579 R10 2.49241 -0.00000 0.00000 -0.00000 0.00000 2.49241 R11 2.56234 0.00000 0.00000 -0.00000 0.00000 2.56234 R12 2.49187 0.00000 -0.00000 0.00000 0.00000 2.49187 R13 2.45953 0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60092 -0.00000 0.00000 -0.00000 0.00000 2.60092 R15 2.19096 0.00000 0.00000 0.00000 0.00000 2.19096 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03570 -0.00000 -0.00000 0.00000 -0.00000 2.03570 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05480 0.00000 -0.00000 0.00000 0.00000 2.05480 R21 2.94839 -0.00000 -0.00000 -0.00000 -0.00000 2.94839 R22 2.86644 -0.00000 -0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 -0.00000 0.00000 2.83392 R25 2.05907 0.00000 0.00000 -0.00000 0.00000 2.05907 R26 2.05670 0.00000 0.00000 0.00000 0.00000 2.05670 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 -0.00000 -0.00000 0.00000 -0.00000 2.05700 R29 2.58397 -0.00000 -0.00000 0.00000 -0.00000 2.58397 R30 2.03355 -0.00000 -0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 -0.00000 -0.00000 0.00000 -0.00000 2.77040 R32 2.69667 -0.00000 0.00000 -0.00000 -0.00000 2.69667 R33 2.64352 -0.00000 0.00000 -0.00000 0.00000 2.64352 R34 2.64236 -0.00000 -0.00000 -0.00000 -0.00000 2.64236 R35 2.60987 0.00000 -0.00000 0.00000 -0.00000 2.60987 R36 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R37 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R38 2.04119 -0.00000 -0.00000 0.00000 -0.00000 2.04119 R39 2.64087 -0.00000 -0.00000 -0.00000 -0.00000 2.64087 R40 2.61221 0.00000 0.00000 0.00000 0.00000 2.61221 R41 2.04143 -0.00000 -0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 -0.00000 0.00000 -0.00000 2.04024 R43 2.62874 -0.00000 -0.00000 -0.00000 -0.00000 2.62874 R44 2.62672 -0.00000 -0.00000 -0.00000 -0.00000 2.62672 R45 2.61242 -0.00000 -0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 -0.00000 0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 -0.00000 -0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 -0.00000 0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 -0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 -0.00000 -0.00000 -0.00000 -0.00000 1.56208 A2 1.85433 -0.00000 -0.00000 -0.00000 -0.00000 1.85433 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12737 -0.00000 -0.00000 0.00000 -0.00000 2.12737 A5 2.23743 0.00000 0.00000 -0.00000 -0.00000 2.23743 A6 1.78478 0.00000 -0.00000 0.00000 0.00000 1.78478 A7 1.78531 0.00000 0.00000 0.00000 0.00000 1.78531 A8 1.95806 0.00000 0.00000 -0.00000 0.00000 1.95806 A9 2.01154 -0.00000 -0.00000 -0.00000 -0.00000 2.01154 A10 2.12122 0.00000 -0.00000 0.00000 -0.00000 2.12122 A11 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A12 1.92736 -0.00000 -0.00000 -0.00000 -0.00000 1.92736 A13 2.13894 0.00000 0.00000 0.00000 0.00000 2.13894 A14 2.21680 -0.00000 -0.00000 0.00000 -0.00000 2.21680 A15 1.97138 -0.00000 -0.00000 -0.00000 -0.00000 1.97138 A16 1.87805 0.00000 -0.00000 -0.00000 -0.00000 1.87805 A17 1.88557 0.00000 0.00000 0.00000 0.00000 1.88557 A18 1.93271 0.00000 -0.00000 0.00000 0.00000 1.93271 A19 1.89600 0.00000 0.00000 -0.00000 0.00000 1.89600 A20 1.89846 -0.00000 -0.00000 -0.00000 -0.00000 1.89846 A21 1.91363 -0.00000 0.00000 0.00000 0.00000 1.91363 A22 1.92781 -0.00000 -0.00000 0.00000 -0.00000 1.92781 A23 1.86737 0.00000 -0.00000 -0.00000 -0.00000 1.86737 A24 1.90082 0.00000 0.00000 0.00000 0.00000 1.90082 A25 1.93953 -0.00000 -0.00000 -0.00000 -0.00000 1.93953 A26 1.91474 -0.00000 -0.00000 0.00000 -0.00000 1.91474 A27 1.94185 -0.00000 0.00000 -0.00000 -0.00000 1.94185 A28 1.91654 0.00000 0.00000 -0.00000 0.00000 1.91654 A29 1.87955 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91611 -0.00000 -0.00000 0.00000 -0.00000 1.91611 A31 1.91165 0.00000 -0.00000 0.00000 -0.00000 1.91165 A32 1.89729 -0.00000 -0.00000 0.00000 -0.00000 1.89729 A33 1.91840 -0.00000 -0.00000 0.00000 -0.00000 1.91840 A34 1.92619 -0.00000 -0.00000 0.00000 0.00000 1.92619 A35 1.92875 -0.00000 -0.00000 -0.00000 -0.00000 1.92875 A36 1.89860 0.00000 0.00000 -0.00000 0.00000 1.89860 A37 1.89715 0.00000 0.00000 0.00000 0.00000 1.89715 A38 1.89412 0.00000 -0.00000 -0.00000 -0.00000 1.89412 A39 1.98586 -0.00000 -0.00000 0.00000 -0.00000 1.98586 A40 2.15092 -0.00000 -0.00000 -0.00000 -0.00000 2.15092 A41 2.14637 0.00000 0.00000 -0.00000 0.00000 2.14637 A42 1.92942 0.00000 0.00000 0.00000 0.00000 1.92942 A43 2.10526 -0.00000 -0.00000 -0.00000 -0.00000 2.10526 A44 2.24838 -0.00000 0.00000 -0.00000 0.00000 2.24839 A45 1.98931 -0.00000 -0.00000 -0.00000 -0.00000 1.98930 A46 2.08563 -0.00000 0.00000 -0.00000 0.00000 2.08563 A47 2.20822 0.00000 0.00000 0.00000 0.00000 2.20822 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.09200 -0.00000 0.00000 -0.00000 0.00000 2.09200 A50 2.07558 -0.00000 -0.00000 0.00000 -0.00000 2.07558 A51 2.10834 0.00000 0.00000 -0.00000 0.00000 2.10834 A52 2.09869 0.00000 0.00000 -0.00000 0.00000 2.09869 A53 2.07607 -0.00000 -0.00000 0.00000 -0.00000 2.07607 A54 2.08995 -0.00000 0.00000 0.00000 0.00000 2.08995 A55 2.09985 0.00000 -0.00000 -0.00000 -0.00000 2.09985 A56 2.09336 -0.00000 -0.00000 0.00000 -0.00000 2.09336 A57 2.09376 0.00000 0.00000 -0.00000 0.00000 2.09376 A58 2.09498 0.00000 0.00000 0.00000 0.00000 2.09498 A59 2.09444 -0.00000 -0.00000 -0.00000 -0.00000 2.09444 A60 2.08976 -0.00000 0.00000 0.00000 0.00000 2.08976 A61 2.09333 0.00000 0.00000 0.00000 0.00000 2.09333 A62 2.10009 0.00000 -0.00000 -0.00000 -0.00000 2.10009 A63 2.10828 0.00000 0.00000 -0.00000 0.00000 2.10828 A64 2.08217 -0.00000 0.00000 -0.00000 0.00000 2.08217 A65 2.09272 -0.00000 -0.00000 0.00000 -0.00000 2.09272 A66 2.10367 0.00000 0.00000 -0.00000 -0.00000 2.10367 A67 2.13468 -0.00000 -0.00000 -0.00000 -0.00000 2.13468 A68 2.04482 0.00000 0.00000 0.00000 0.00000 2.04482 A69 2.08939 -0.00000 -0.00000 -0.00000 -0.00000 2.08939 A70 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A71 2.10338 0.00000 -0.00000 0.00000 -0.00000 2.10338 A72 2.06839 -0.00000 -0.00000 -0.00000 -0.00000 2.06839 A73 2.07459 0.00000 0.00000 0.00000 0.00000 2.07459 A74 2.14020 -0.00000 -0.00000 -0.00000 -0.00000 2.14020 A75 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 A76 2.09992 -0.00000 0.00000 -0.00000 0.00000 2.09992 A77 2.12063 -0.00000 -0.00000 -0.00000 -0.00000 2.12063 A78 2.07782 -0.00000 -0.00000 0.00000 -0.00000 2.07782 A79 2.12174 0.00000 -0.00000 -0.00000 -0.00000 2.12174 A80 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A81 2.07383 -0.00000 -0.00000 -0.00000 -0.00000 2.07383 A82 2.05767 0.00000 0.00000 0.00000 0.00000 2.05767 A83 2.15150 -0.00000 -0.00000 -0.00000 -0.00000 2.15150 A84 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 A85 3.14147 -0.00000 -0.00000 -0.00000 -0.00000 3.14147 D1 0.00054 -0.00000 -0.00000 -0.00000 -0.00000 0.00054 D2 3.13293 -0.00000 -0.00001 -0.00000 -0.00001 3.13292 D3 0.00533 0.00000 0.00000 0.00000 0.00000 0.00533 D4 -3.12095 0.00000 -0.00000 0.00000 -0.00000 -3.12095 D5 1.24345 0.00000 -0.00000 0.00000 -0.00000 1.24345 D6 -0.85139 -0.00000 -0.00000 0.00000 -0.00000 -0.85139 D7 -2.93463 0.00000 -0.00000 0.00000 -0.00000 -2.93463 D8 0.00644 0.00000 0.00000 0.00000 0.00000 0.00645 D9 3.07608 0.00000 0.00000 0.00000 0.00000 3.07608 D10 -0.00818 -0.00000 -0.00000 -0.00000 -0.00000 -0.00818 D11 -3.13728 -0.00000 -0.00000 -0.00000 -0.00000 -3.13728 D12 -3.07202 -0.00000 0.00000 -0.00000 -0.00000 -3.07202 D13 0.08207 0.00000 0.00000 -0.00000 0.00000 0.08207 D14 -1.34770 0.00000 0.00000 0.00000 0.00000 -1.34770 D15 2.79690 0.00000 0.00000 0.00000 0.00000 2.79690 D16 0.74991 0.00000 0.00000 0.00000 0.00000 0.74991 D17 1.70769 0.00000 0.00000 0.00000 0.00000 1.70769 D18 -0.43090 -0.00000 0.00000 0.00000 0.00000 -0.43090 D19 -2.47789 -0.00000 0.00000 0.00000 0.00000 -2.47789 D20 -0.00287 -0.00000 -0.00000 -0.00000 -0.00000 -0.00287 D21 3.13049 -0.00000 -0.00000 0.00000 -0.00000 3.13049 D22 -0.00180 0.00000 0.00000 0.00000 0.00000 -0.00180 D23 -3.13501 -0.00000 -0.00000 -0.00000 -0.00000 -3.13501 D24 0.00589 0.00000 0.00000 -0.00000 0.00000 0.00589 D25 3.13429 -0.00000 -0.00000 -0.00000 -0.00000 3.13429 D26 -0.00628 0.00000 -0.00000 -0.00000 -0.00000 -0.00628 D27 -3.13869 0.00000 0.00001 0.00000 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D100 0.00536 -0.00000 0.00000 -0.00000 0.00000 0.00536 D101 3.13376 -0.00000 -0.00000 0.00000 -0.00000 3.13376 D102 -0.00917 -0.00000 -0.00000 0.00000 0.00000 -0.00917 D103 -0.00150 -0.00000 -0.00000 -0.00000 -0.00000 -0.00150 D104 3.13875 0.00000 0.00000 -0.00000 0.00000 3.13876 D105 0.02865 -0.00000 -0.00000 -0.00000 -0.00000 0.02865 D106 -3.13394 0.00000 0.00000 -0.00000 0.00000 -3.13394 D107 -3.11940 -0.00000 -0.00000 -0.00000 -0.00000 -3.11940 D108 0.00120 0.00000 0.00000 0.00000 0.00000 0.00120 D109 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D110 -0.00129 -0.00000 -0.00000 -0.00000 -0.00000 -0.00129 D111 0.00109 -0.00000 -0.00000 0.00000 -0.00000 0.00109 D112 -3.14153 -0.00000 -0.00000 -0.00000 -0.00000 -3.14153 D113 -3.13827 -0.00000 -0.00000 0.00000 -0.00000 -3.13827 D114 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D115 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D117 -0.00453 -0.00000 -0.00000 -0.00000 -0.00000 -0.00453 D118 3.13423 0.00000 -0.00000 -0.00000 -0.00000 3.13423 D119 3.14144 -0.00000 -0.00000 0.00000 -0.00000 3.14144 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12265 0.00000 0.00000 0.00000 0.00000 3.12265 D122 0.00187 0.00000 -0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 0.00000 0.00000 0.00000 0.00000 -0.01617 D124 -3.13695 -0.00000 -0.00000 -0.00000 -0.00000 -3.13695 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 0.000019 0.000004 NO Predicted change in Energy=-1.365354D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902566 8.103149 6.706893 2 9 0 -1.698135 11.030774 3.033319 3 9 0 2.321049 9.169917 -0.074338 4 8 0 1.177344 8.315340 4.492186 5 7 0 1.079674 11.286616 4.980818 6 7 0 2.365395 11.070310 5.325868 7 7 0 2.158763 13.024918 4.211949 8 7 0 -0.480472 7.326289 6.511770 9 7 0 3.576956 4.014963 12.028675 10 6 0 2.968347 12.140021 4.844474 11 6 0 0.977433 12.448237 4.315448 12 6 0 0.046914 10.313780 5.240814 13 6 0 0.063491 9.133607 4.239442 14 6 0 -1.258091 8.319204 4.395839 15 6 0 -1.262405 7.089519 3.487063 16 6 0 -1.427848 7.895334 5.824283 17 6 0 -2.170515 7.374861 8.072260 18 6 0 -0.877185 7.027854 7.795470 19 6 0 2.820679 4.525133 11.313133 20 6 0 0.069112 6.385340 8.712504 21 6 0 -0.209296 6.270912 10.078629 22 6 0 0.686421 5.659995 10.934119 23 6 0 1.889786 5.153209 10.432600 24 6 0 2.181286 5.264717 9.070406 25 6 0 1.275645 5.875375 8.223222 26 6 0 0.192688 9.629689 2.811837 27 6 0 1.221292 9.171731 1.994935 28 6 0 1.317608 9.628086 0.693556 29 6 0 0.423884 10.533473 0.153340 30 6 0 -0.604499 11.000359 0.960162 31 6 0 -0.698084 10.542388 2.259015 32 1 0 4.029014 12.289390 4.960853 33 1 0 0.037748 12.824086 3.946419 34 1 0 0.992101 7.854242 5.328242 35 1 0 -2.085125 8.974991 4.125264 36 1 0 -2.727351 7.232215 8.981981 37 1 0 -1.127439 6.672838 10.482555 38 1 0 0.464602 5.578205 11.988079 39 1 0 3.110544 4.872069 8.684003 40 1 0 1.494794 5.956482 7.169163 41 1 0 1.937708 8.464925 2.381625 42 1 0 0.534347 10.864935 -0.868190 43 1 0 -1.329098 11.713539 0.596347 44 1 0 -0.907556 10.831502 5.209363 45 1 0 0.199097 9.920989 6.243255 46 1 0 -0.411937 6.452174 3.721634 47 1 0 -2.177896 6.517989 3.627581 48 1 0 -1.197583 7.387344 2.442090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849410 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647109 4.215477 4.784506 0.000000 5 N 5.382567 3.402121 5.619255 3.012770 0.000000 6 N 6.201830 4.665792 5.725005 3.113896 1.348677 7 N 7.487697 4.499048 5.767116 4.818904 2.185701 8 N 2.551103 5.225469 7.390825 2.793796 4.523500 9 N 9.328389 12.568397 13.214907 9.002780 10.430035 10 C 7.364276 5.127062 5.782319 4.237922 2.077012 11 C 6.297078 3.288118 5.641180 4.141502 1.342585 12 C 3.966827 2.903844 5.893297 2.414969 1.442428 13 C 3.993451 2.856098 4.868940 1.405029 2.493534 14 C 2.844635 3.066384 5.789338 2.437343 3.822680 15 C 3.752982 3.991145 5.463770 2.909516 5.033117 16 C 1.731180 4.206365 7.104401 2.955995 4.301149 17 C 1.711879 6.243378 9.474357 4.990951 5.951686 18 C 2.538391 6.274983 8.760766 4.097609 5.467048 19 C 8.171609 11.458550 12.308458 7.974431 9.425867 20 C 3.975452 7.546943 9.488608 4.771181 6.242533 21 C 4.688220 8.631878 10.857698 6.108257 7.266801 22 C 6.059643 9.846523 11.669519 6.985010 8.200933 23 C 6.749051 10.107834 11.256806 6.767213 8.246023 24 C 6.283984 9.205636 9.944670 5.592344 7.362170 25 C 4.971890 7.896619 8.988681 4.459117 6.311348 26 C 5.204073 2.363748 3.615427 2.349602 2.869953 27 C 6.352214 3.613493 2.343365 2.640378 3.661734 28 C 7.503034 4.066538 1.344051 4.021512 4.603037 29 C 7.740853 3.611725 2.347415 4.930862 4.929689 30 C 6.833729 2.344130 3.602713 4.781159 4.368530 31 C 5.531116 1.355791 4.055043 3.669335 3.335042 32 H 8.283724 6.172498 6.164528 4.913730 3.115215 33 H 6.209099 2.657632 5.893462 4.682449 2.125889 34 H 4.138969 4.753356 5.717078 0.972583 3.451023 35 H 2.844842 2.359734 6.090076 3.348653 4.011425 36 H 2.442387 7.132665 10.547888 6.047981 6.851344 37 H 4.410498 8.649185 11.383121 6.625282 7.511817 38 H 6.753080 10.704935 12.721976 8.011761 9.059027 39 H 7.106781 9.642783 9.787918 5.758882 7.680132 40 H 4.915146 7.283436 7.967256 3.582066 5.776808 41 H 6.501314 4.497515 2.583741 2.248332 3.931154 42 H 8.764799 4.498138 2.587584 5.970553 5.889490 43 H 7.269765 2.557575 4.499266 5.745220 5.020760 44 H 3.696832 2.323767 6.411104 3.345478 2.051449 45 H 3.624888 3.890347 6.706622 2.569303 2.057693 46 H 4.223828 4.805378 5.409690 2.567285 5.213662 47 H 3.538367 4.576958 6.401362 3.903287 5.931511 48 H 4.648429 3.724874 4.678755 3.271750 5.180286 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850053 6.687982 0.000000 9 N 9.806804 12.012150 7.606828 0.000000 10 C 1.318929 1.355934 6.151930 10.862767 0.000000 11 C 2.201379 1.318640 5.760527 11.720558 2.082932 12 C 2.440272 3.587302 3.289159 9.910163 3.467998 13 C 3.198422 4.419640 2.953941 9.960778 4.224071 14 C 4.643619 5.818286 2.463278 10.008214 5.715129 15 C 5.691119 6.889036 3.133102 10.287441 6.726768 16 C 4.971678 6.463437 1.301527 8.865654 6.189016 17 C 6.463242 8.097394 2.300812 7.744389 7.715780 18 C 5.740620 7.617308 1.376348 6.843749 7.044910 19 C 8.882228 11.095553 6.465073 1.159408 9.992591 20 C 6.220222 8.288886 2.455740 5.377792 7.515556 21 C 7.228554 9.254309 3.729590 4.819511 8.481759 22 C 7.971383 10.079556 4.867787 3.501339 9.180507 23 C 7.830518 10.036566 5.070830 2.586426 9.011437 24 C 6.910888 9.155645 4.228671 3.501590 8.108500 25 C 6.047277 8.245373 2.849240 4.820646 7.316213 26 C 3.621656 4.165735 4.410022 11.310548 4.258833 27 C 4.001086 4.543243 5.167538 11.524641 4.470215 28 C 4.963485 4.962369 6.510220 12.848997 5.124927 29 C 5.550920 5.068473 7.178685 13.908861 5.573332 30 C 5.280583 4.723195 6.658418 13.740171 5.399253 31 C 4.366828 4.258929 5.336344 12.503179 4.762325 32 H 2.094521 2.144691 6.882817 10.891492 1.077437 33 H 3.224369 2.146985 6.088953 12.467939 3.140519 34 H 3.497003 5.416927 1.961617 8.143545 4.744205 35 H 5.063491 5.866857 3.314897 10.914437 6.006018 36 H 7.350796 8.954481 3.340548 7.705669 8.581754 37 H 7.624242 9.511495 4.075868 5.620152 8.857399 38 H 8.840887 10.899170 5.825712 3.483120 10.017847 39 H 7.088760 9.347412 4.861809 3.484106 8.221030 40 H 5.505172 7.690823 2.492030 5.632028 6.768434 41 H 3.954683 4.918586 4.919572 10.749645 4.542485 42 H 6.462296 5.754309 8.247161 14.916725 6.339142 43 H 6.035842 5.192058 7.413525 14.629953 6.057763 44 H 3.283720 3.899772 3.763666 10.633864 4.107066 45 H 2.618280 4.195339 2.695622 8.930966 3.814373 46 H 5.622661 7.074593 2.924659 9.531956 6.711087 47 H 6.652015 7.841443 3.442839 10.486268 7.718283 48 H 5.880071 6.795565 4.132829 11.228170 6.761240 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439163 1.547847 0.000000 14 C 4.696057 2.528905 1.560222 0.000000 15 C 5.866768 3.896899 2.549975 1.529057 0.000000 16 C 5.365714 2.892099 2.503823 1.499645 2.477762 17 C 7.054244 4.644494 4.772260 3.903892 4.682960 18 C 6.703038 4.263513 4.238444 3.656524 4.326034 19 C 10.730365 8.836021 8.881285 8.881459 9.192118 20 C 7.544393 5.242687 5.249885 4.912728 5.438202 21 C 8.531232 6.309903 6.508882 6.131034 6.725169 22 C 9.485343 7.381084 7.567875 7.321313 7.829438 23 C 9.563962 7.548663 7.585126 7.508339 7.869313 24 C 8.698382 6.686879 6.541527 6.558261 6.809011 25 C 7.652591 5.486709 5.287334 5.200095 5.508816 26 C 3.289512 2.527679 1.516853 2.516186 3.004279 27 C 4.022406 3.635818 2.525820 3.555064 3.568025 28 C 4.602943 4.770995 3.793498 4.696200 4.572141 29 C 4.614747 5.106150 4.334252 5.072556 5.081152 30 C 3.982061 4.384029 3.832056 4.406774 4.702419 31 C 3.266273 3.081949 2.546910 3.134034 3.707946 32 H 3.123128 4.454047 5.119060 6.635895 7.563719 33 H 1.077244 2.824390 3.702183 4.709049 5.898023 34 H 4.704334 2.636351 1.919525 2.479704 3.009575 35 H 4.634530 2.753616 2.157487 1.089612 2.153875 36 H 7.918892 5.584705 5.822008 4.936899 5.688634 37 H 8.707406 6.489331 6.815435 6.306798 7.009190 38 H 10.311624 8.253830 8.534819 8.253657 8.805333 39 H 9.001820 7.131171 6.870179 7.025387 7.144785 40 H 7.110151 4.980054 4.552584 4.566417 4.737487 41 H 4.530848 3.894654 2.722372 3.780400 3.654376 42 H 5.438132 6.153153 5.413603 6.115846 6.037409 43 H 4.437520 5.042202 4.676269 5.095359 5.453645 44 H 2.639337 1.086296 2.183238 2.663896 4.134571 45 H 3.272496 1.087351 2.157227 2.846412 4.213052 46 H 6.183506 4.174979 2.772046 2.157853 1.088361 47 H 6.752564 4.686185 3.498521 2.163478 1.088354 48 H 5.818317 4.236232 2.805391 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715939 6.598199 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714136 3.015062 2.496367 3.708436 1.398893 22 C 5.964671 4.392390 3.763910 2.446757 2.417182 23 C 6.305755 5.195478 4.257332 1.427018 2.791368 24 C 5.521169 4.938338 3.753446 2.446555 2.417678 25 C 4.140534 3.761286 2.479084 3.709155 1.398279 26 C 3.835225 6.192013 5.722829 10.258404 6.734904 27 C 4.828150 7.187975 6.530393 10.534597 7.363235 28 C 6.071599 8.466953 7.874993 11.877490 8.739432 29 C 6.522904 8.911624 8.507897 12.899061 9.517992 30 C 5.829130 8.135022 7.910537 12.682445 9.047152 31 C 4.500064 6.781968 6.560210 11.426553 7.714736 32 H 7.059077 8.501036 7.732374 10.104218 8.038253 33 H 5.474206 7.182830 7.017735 11.440534 8.010868 34 H 2.470606 4.214449 3.203804 7.088412 3.803000 35 H 2.117625 4.259869 4.326763 9.774130 5.691204 36 H 3.478433 1.076107 2.207416 6.598727 2.934284 37 H 4.825375 2.718523 2.721963 4.570572 2.155799 38 H 6.851484 5.050292 4.634634 2.667511 3.396655 39 H 6.157527 5.876035 4.619403 2.667716 3.397221 40 H 3.756287 4.032602 2.677011 4.580308 2.144386 41 H 4.848020 7.102751 6.268854 9.801706 6.920720 42 H 7.580100 9.971386 9.579907 13.921387 10.586449 43 H 6.474546 8.684548 8.601584 13.555196 9.809011 44 H 3.044653 4.662576 4.599632 9.535515 5.744061 45 H 2.631684 3.929769 3.455139 7.854401 4.314499 46 H 2.745163 4.782457 4.140532 8.473143 5.014445 47 H 2.699102 4.526527 4.395806 9.382161 5.560852 48 H 3.427872 5.713630 5.374995 10.150572 6.475077 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015562 9.053933 8.999724 7.885251 6.674635 27 C 8.706747 9.619116 9.369611 8.139327 7.047019 28 C 10.083732 11.000603 10.733168 9.484543 8.413113 29 C 10.820430 11.834058 11.694414 10.505348 9.356622 30 C 10.279606 11.387089 11.407792 10.316698 9.085838 31 C 8.923608 10.050475 10.126589 9.085132 7.826134 32 H 8.965321 9.528993 9.243451 8.345571 7.704783 33 H 8.978259 10.028606 10.214840 9.380515 8.252758 34 H 5.149414 6.027770 5.844304 4.703572 3.518127 35 H 6.802450 8.064191 8.377854 7.511513 6.139679 36 H 2.909870 4.235158 5.267307 5.289006 4.294265 37 H 1.080595 2.125993 3.378670 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399719 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286567 9.087272 8.705629 7.418926 6.424045 42 H 11.894994 12.899962 12.734555 11.526081 10.397067 43 H 10.990441 12.148137 12.253612 11.212483 9.951787 44 H 6.707928 7.877695 8.206726 7.445649 6.197815 45 H 5.310361 6.355923 6.568163 5.796786 4.631006 46 H 6.362806 7.338520 7.212649 6.061701 4.841996 47 H 6.749255 7.894679 8.044684 7.085020 5.784446 48 H 7.780737 8.868358 8.852766 7.736723 6.467179 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390002 2.373276 2.711019 2.385951 1.380404 32 H 5.139034 5.138071 5.713501 6.260383 6.255923 33 H 3.393443 4.306828 4.736410 4.447860 3.557554 34 H 3.181755 3.591552 4.973208 5.854978 5.614919 35 H 2.709641 3.938198 4.876653 4.949765 4.038842 36 H 7.234997 8.256653 9.528897 9.938486 9.113452 37 H 8.326200 9.154272 10.513622 11.135699 10.472673 38 H 10.034533 10.646545 12.028940 12.830331 12.335221 39 H 8.101306 8.173127 9.470035 10.584983 10.536376 40 H 5.845872 6.097972 7.446177 8.444968 8.270395 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140641 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898797 4.197545 5.176107 5.236882 4.263340 45 H 3.443766 4.433339 5.668864 6.124765 5.451778 46 H 3.360045 3.611774 4.716672 5.485283 5.324359 47 H 3.995971 4.611113 5.522658 5.913014 5.448151 48 H 2.664147 3.038905 3.795323 4.214933 3.949904 31 32 33 34 35 31 C 0.000000 32 H 5.718164 0.000000 33 H 2.931710 4.152732 0.000000 34 H 4.416221 5.387796 5.245910 0.000000 35 H 2.804193 7.004723 4.399330 3.488919 0.000000 36 H 7.763597 9.348420 8.016962 5.250814 5.199752 37 H 9.098591 9.414024 9.050779 5.696938 6.828779 38 H 10.984062 10.350214 10.832972 7.057763 8.936616 39 H 9.377560 8.349976 9.753018 4.964100 8.038100 40 H 7.067446 7.169702 7.724834 2.691317 5.585029 41 H 3.358316 5.064831 5.006068 3.154309 4.414027 42 H 3.376734 6.944027 5.221622 6.904316 5.947109 43 H 2.129375 6.934687 3.784780 6.532454 4.530394 44 H 2.971871 5.153341 2.541460 3.533681 2.451239 45 H 4.131009 4.682109 3.705330 2.395317 3.255529 46 H 4.353273 7.438467 6.391714 2.553098 3.054028 47 H 4.500956 8.579768 6.691607 3.837539 2.508617 48 H 3.199581 7.595495 5.774705 3.652751 2.478191 36 37 38 39 40 36 H 0.000000 37 H 2.263701 0.000000 38 H 4.686249 2.449370 0.000000 39 H 6.303975 4.943485 4.291451 0.000000 40 H 4.768681 4.285771 4.942301 2.466037 0.000000 41 H 8.176005 8.844873 10.138400 7.348751 5.423005 42 H 10.993689 12.213706 13.901007 11.567006 9.466489 43 H 9.610215 11.098938 13.062588 11.485918 9.182591 44 H 5.522605 6.719329 8.685098 7.983301 5.777363 45 H 4.826409 5.502894 7.206473 6.318652 4.272406 46 H 5.800074 6.802256 8.358603 6.287265 3.970742 47 H 5.429698 6.936721 8.818384 7.499603 5.132908 48 H 6.718217 8.072454 9.857066 7.990498 5.625077 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517424 0.000000 44 H 4.657502 6.246347 4.715464 0.000000 45 H 4.478290 7.181648 6.118512 1.767101 0.000000 46 H 3.371591 6.436955 6.187937 4.651612 4.331814 47 H 4.720294 6.816462 6.074749 4.766781 4.906348 48 H 3.315855 5.104034 4.705318 4.427657 4.776917 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389121 0.0704131 0.0657429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6404951004 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6006432606 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3125. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 3554 3306. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3125. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 1150 292. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 A.U. after 3 cycles NFock= 3 Conv=0.80D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000150 0.000005643 0.000002185 2 9 0.000002884 0.000004271 0.000001991 3 9 -0.000002715 -0.000002388 -0.000001256 4 8 -0.000001068 -0.000001327 -0.000000623 5 7 0.000004732 -0.000001258 0.000000098 6 7 0.000004564 -0.000003703 -0.000000807 7 7 0.000007361 -0.000003050 -0.000000232 8 7 -0.000001452 0.000001260 0.000000242 9 7 -0.000003577 -0.000007470 -0.000003252 10 6 0.000006185 -0.000004673 -0.000001103 11 6 0.000006400 -0.000000921 0.000000398 12 6 0.000003132 0.000000572 0.000000612 13 6 0.000000240 0.000000759 0.000000303 14 6 -0.000001122 0.000003158 0.000001099 15 6 -0.000004036 0.000003368 0.000000799 16 6 -0.000000928 0.000003153 0.000001079 17 6 -0.000000279 0.000004035 0.000001510 18 6 -0.000001134 0.000001682 0.000000558 19 6 -0.000003433 -0.000005716 -0.000002878 20 6 -0.000001618 -0.000000243 -0.000000306 21 6 -0.000000856 -0.000000059 -0.000000049 22 6 -0.000001231 -0.000001926 -0.000000938 23 6 -0.000002607 -0.000004022 -0.000001792 24 6 -0.000003459 -0.000004242 -0.000001877 25 6 -0.000002840 -0.000002383 -0.000001263 26 6 0.000000163 0.000000870 0.000000341 27 6 -0.000001262 -0.000000833 -0.000000473 28 6 -0.000001338 -0.000000725 -0.000000445 29 6 -0.000000061 0.000001037 0.000000392 30 6 0.000001362 0.000002734 0.000001227 31 6 0.000001451 0.000002606 0.000001186 32 1 0.000006547 -0.000006659 -0.000001747 33 1 0.000006829 0.000000880 0.000001181 34 1 -0.000001309 -0.000001176 -0.000000611 35 1 -0.000000103 0.000004737 0.000001817 36 1 0.000000123 0.000004825 0.000001881 37 1 0.000000143 0.000001577 0.000000613 38 1 -0.000000796 -0.000001678 -0.000000786 39 1 -0.000004461 -0.000005826 -0.000002799 40 1 -0.000003517 -0.000002529 -0.000001420 41 1 -0.000002278 -0.000002240 -0.000001145 42 1 -0.000000172 0.000001064 0.000000388 43 1 0.000002414 0.000004146 0.000001890 44 1 0.000004057 0.000002327 0.000001396 45 1 0.000003112 0.000000074 0.000000416 46 1 -0.000005024 0.000001762 0.000000055 47 1 -0.000004963 0.000005020 0.000001319 48 1 -0.000004213 0.000003488 0.000000827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007470 RMS 0.000002782 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 0.000000044 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= -3.55D-11 DEPred=-1.37D-11 R= 2.60D+00 Trust test= 2.60D+00 RLast= 5.01D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-4.13205798D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18302827D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004131 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 -0.00000 0.00000 -0.00000 -0.00000 3.27145 R2 3.23498 0.00000 0.00000 0.00000 0.00000 3.23498 R3 2.56207 -0.00000 0.00000 0.00000 0.00000 2.56207 R4 2.53989 0.00000 0.00000 -0.00000 -0.00000 2.53989 R5 2.65512 0.00000 0.00000 -0.00000 -0.00000 2.65512 R6 1.83791 0.00000 0.00000 0.00000 0.00000 1.83792 R7 2.54863 -0.00000 0.00000 0.00000 0.00000 2.54863 R8 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R9 2.72579 -0.00000 0.00000 -0.00000 -0.00000 2.72579 R10 2.49241 0.00000 0.00000 0.00000 0.00000 2.49241 R11 2.56234 -0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49187 -0.00000 0.00000 -0.00000 -0.00000 2.49187 R13 2.45953 -0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60092 0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19096 0.00000 0.00000 0.00000 0.00000 2.19096 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92501 0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05480 0.00000 0.00000 0.00000 0.00000 2.05480 R21 2.94839 0.00000 0.00000 0.00000 0.00000 2.94839 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 -0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05907 -0.00000 0.00000 -0.00000 -0.00000 2.05907 R26 2.05670 0.00000 0.00000 -0.00000 -0.00000 2.05670 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58397 0.00000 0.00000 -0.00000 -0.00000 2.58397 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69667 -0.00000 0.00000 -0.00000 -0.00000 2.69667 R33 2.64352 0.00000 0.00000 -0.00000 -0.00000 2.64352 R34 2.64236 0.00000 0.00000 0.00000 0.00000 2.64236 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64087 -0.00000 0.00000 -0.00000 -0.00000 2.64087 R40 2.61221 -0.00000 0.00000 -0.00000 -0.00000 2.61221 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62874 -0.00000 0.00000 0.00000 0.00000 2.62874 R44 2.62672 -0.00000 0.00000 0.00000 0.00000 2.62672 R45 2.61242 0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 -0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 -0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85433 0.00000 0.00000 0.00000 0.00000 1.85433 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12737 0.00000 0.00000 0.00000 0.00000 2.12737 A5 2.23743 -0.00000 0.00000 -0.00000 -0.00000 2.23743 A6 1.78478 -0.00000 0.00000 -0.00000 -0.00000 1.78478 A7 1.78531 -0.00000 0.00000 0.00000 0.00000 1.78531 A8 1.95806 0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01154 0.00000 0.00000 0.00000 0.00000 2.01154 A10 2.12122 -0.00000 0.00000 0.00000 0.00000 2.12122 A11 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13894 -0.00000 0.00000 -0.00000 -0.00000 2.13894 A14 2.21680 -0.00000 0.00000 0.00000 0.00000 2.21680 A15 1.97138 0.00000 0.00000 0.00000 0.00000 1.97138 A16 1.87805 -0.00000 0.00000 0.00000 0.00000 1.87805 A17 1.88557 -0.00000 0.00000 -0.00000 -0.00000 1.88557 A18 1.93271 -0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.89600 -0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89846 0.00000 0.00000 0.00000 0.00000 1.89846 A21 1.91363 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000250 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.985271D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902551 8.103183 6.706903 2 9 0 -1.698146 11.030757 3.033304 3 9 0 2.321076 9.169931 -0.074322 4 8 0 1.177350 8.315355 4.492196 5 7 0 1.079650 11.286630 4.980822 6 7 0 2.365369 11.070340 5.325891 7 7 0 2.158730 13.024938 4.211956 8 7 0 -0.480472 7.326278 6.511765 9 7 0 3.576945 4.014918 12.028654 10 6 0 2.968316 12.140053 4.844496 11 6 0 0.977405 12.448246 4.315444 12 6 0 0.046897 10.313785 5.240812 13 6 0 0.063491 9.133610 4.239443 14 6 0 -1.258086 8.319195 4.395835 15 6 0 -1.262383 7.089506 3.487066 16 6 0 -1.427844 7.895333 5.824281 17 6 0 -2.170500 7.374896 8.072271 18 6 0 -0.877178 7.027863 7.795472 19 6 0 2.820672 4.525098 11.313116 20 6 0 0.069116 6.385339 8.712502 21 6 0 -0.209261 6.270968 10.078637 22 6 0 0.686453 5.660040 10.934123 23 6 0 1.889783 5.153186 10.432588 24 6 0 2.181251 5.264638 9.070383 25 6 0 1.275614 5.875308 8.223204 26 6 0 0.192692 9.629689 2.811838 27 6 0 1.221305 9.171739 1.994943 28 6 0 1.317625 9.628091 0.693564 29 6 0 0.423896 10.533469 0.153339 30 6 0 -0.604496 11.000347 0.960153 31 6 0 -0.698085 10.542378 2.259007 32 1 0 4.028980 12.289435 4.960888 33 1 0 0.037721 12.824081 3.946399 34 1 0 0.992103 7.854250 5.328249 35 1 0 -2.085124 8.974975 4.125253 36 1 0 -2.727329 7.232267 8.981999 37 1 0 -1.127375 6.672949 10.482574 38 1 0 0.464659 5.578295 11.988092 39 1 0 3.110481 4.871936 8.683968 40 1 0 1.494738 5.956372 7.169136 41 1 0 1.937727 8.464941 2.381640 42 1 0 0.534363 10.864929 -0.868190 43 1 0 -1.329100 11.713518 0.596332 44 1 0 -0.907578 10.831499 5.209354 45 1 0 0.199076 9.920997 6.243255 46 1 0 -0.411912 6.452168 3.721648 47 1 0 -2.177871 6.517970 3.627579 48 1 0 -1.197554 7.387326 2.442092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849393 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647099 4.215477 4.784507 0.000000 5 N 5.382527 3.402124 5.619256 3.012769 0.000000 6 N 6.201789 4.665799 5.725017 3.113901 1.348677 7 N 7.487656 4.499052 5.767115 4.818902 2.185701 8 N 2.551103 5.225475 7.390823 2.793797 4.523511 9 N 9.328387 12.568409 13.214893 9.002778 10.430062 10 C 7.364235 5.127068 5.782329 4.237924 2.077012 11 C 6.297039 3.288120 5.641174 4.141498 1.342585 12 C 3.966790 2.903845 5.893297 2.414968 1.442428 13 C 3.993437 2.856099 4.868940 1.405029 2.493535 14 C 2.844637 3.066384 5.789340 2.437344 3.822680 15 C 3.753004 3.991146 5.463775 2.909517 5.033118 16 C 1.731179 4.206364 7.104402 2.955994 4.301144 17 C 1.711879 6.243367 9.474354 4.990941 5.951654 18 C 2.538391 6.274981 8.760762 4.097603 5.467039 19 C 8.171608 11.458560 12.308445 7.974428 9.425891 20 C 3.975452 7.546947 9.488601 4.771176 6.242536 21 C 4.688221 8.631865 10.857679 6.108235 7.266765 22 C 6.059644 9.846515 11.669499 6.984991 8.200909 23 C 6.749050 10.107843 11.256795 6.767210 8.246041 24 C 6.283981 9.205660 9.944672 5.592359 7.362229 25 C 4.971887 7.896642 8.988686 4.459136 6.311405 26 C 5.204064 2.363749 3.615427 2.349602 2.869955 27 C 6.352209 3.613493 2.343365 2.640379 3.661735 28 C 7.503031 4.066538 1.344051 4.021513 4.603039 29 C 7.740848 3.611724 2.347415 4.930863 4.929692 30 C 6.833721 2.344130 3.602712 4.781159 4.368534 31 C 5.531104 1.355791 4.055043 3.669335 3.335046 32 H 8.283682 6.172505 6.164543 4.913734 3.115215 33 H 6.209062 2.657628 5.893448 4.682442 2.125889 34 H 4.138959 4.753357 5.717076 0.972583 3.451029 35 H 2.844841 2.359734 6.090077 3.348653 4.011426 36 H 2.442388 7.132652 10.547886 6.047968 6.851303 37 H 4.410501 8.649156 11.383093 6.625246 7.511743 38 H 6.753082 10.704919 12.721948 8.011733 9.058980 39 H 7.106778 9.642820 9.787930 5.758913 7.680225 40 H 4.915140 7.283474 7.967276 3.582114 5.776907 41 H 6.501312 4.497515 2.583741 2.248333 3.931154 42 H 8.764796 4.498138 2.587583 5.970553 5.889492 43 H 7.269755 2.557575 4.499266 5.745221 5.020763 44 H 3.696792 2.323768 6.411104 3.345477 2.051449 45 H 3.624846 3.890348 6.706621 2.569302 2.057692 46 H 4.223847 4.805381 5.409699 2.567286 5.213664 47 H 3.538403 4.576958 6.401367 3.903288 5.931511 48 H 4.648449 3.724877 4.678758 3.271748 5.180288 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850063 6.687992 0.000000 9 N 9.806830 12.012184 7.606826 0.000000 10 C 1.318929 1.355934 6.151939 10.862798 0.000000 11 C 2.201380 1.318640 5.760537 11.720590 2.082932 12 C 2.440272 3.587302 3.289170 9.910185 3.467998 13 C 3.198427 4.419640 2.953945 9.960782 4.224074 14 C 4.643622 5.818287 2.463276 10.008209 5.715131 15 C 5.691125 6.889037 3.133089 10.287415 6.726772 16 C 4.971672 6.463432 1.301527 8.865652 6.189011 17 C 6.463205 8.097360 2.300812 7.744388 7.715742 18 C 5.740607 7.617299 1.376347 6.843748 7.044897 19 C 8.882250 11.095582 6.465070 1.159408 9.992617 20 C 6.220221 8.288889 2.455739 5.377790 7.515555 21 C 7.228506 9.254267 3.729586 4.819510 8.481710 22 C 7.971347 10.079527 4.867784 3.501338 9.180470 23 C 7.830533 10.036587 5.070828 2.586425 9.011455 24 C 6.910955 9.155713 4.228671 3.501589 8.108571 25 C 6.047342 8.245436 2.849241 4.820646 7.316279 26 C 3.621666 4.165736 4.410024 11.310549 4.258840 27 C 4.001097 4.543243 5.167538 11.524634 4.470223 28 C 4.963497 4.962370 6.510220 12.848989 5.124937 29 C 5.550932 5.068475 7.178686 13.908858 5.573342 30 C 5.280593 4.723199 6.658420 13.740174 5.399263 31 C 4.366838 4.258933 5.336347 12.503184 4.762333 32 H 2.094521 2.144691 6.882826 10.891523 1.077437 33 H 3.224369 2.146985 6.088962 12.467971 3.140519 34 H 3.497013 5.416931 1.961617 8.143544 4.744212 35 H 5.063494 5.866857 3.314898 10.914437 6.006021 36 H 7.350749 8.954436 3.340548 7.705667 8.581706 37 H 7.624152 9.511410 4.075862 5.620153 8.857305 38 H 8.840825 10.899113 5.825708 3.483119 10.017781 39 H 7.088870 9.347522 4.861811 3.484105 8.221148 40 H 5.505290 7.690931 2.492034 5.632029 6.768552 41 H 3.954693 4.918584 4.919570 10.749634 4.542491 42 H 6.462307 5.754311 8.247162 14.916720 6.339153 43 H 6.035852 5.192063 7.413527 14.629959 6.057773 44 H 3.283719 3.899772 3.763677 10.633887 4.107066 45 H 2.618276 4.195339 2.695635 8.930991 3.814371 46 H 5.622668 7.074596 2.924641 9.531921 6.711093 47 H 6.652019 7.841444 3.442826 10.486240 7.718287 48 H 5.880077 6.795567 4.132817 11.228141 6.761245 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439161 1.547846 0.000000 14 C 4.696056 2.528904 1.560223 0.000000 15 C 5.866767 3.896898 2.549976 1.529057 0.000000 16 C 5.365708 2.892094 2.503821 1.499645 2.477763 17 C 7.054214 4.644467 4.772249 3.903893 4.682972 18 C 6.703031 4.263506 4.238440 3.656523 4.326031 19 C 10.730392 8.836040 8.881288 8.881453 9.192094 20 C 7.544398 5.242691 5.249884 4.912726 5.438191 21 C 8.531198 6.309877 6.508864 6.131028 6.725168 22 C 9.485321 7.381068 7.567861 7.321308 7.829431 23 C 9.563984 7.548679 7.585128 7.508334 7.869292 24 C 8.698443 6.686925 6.541547 6.558259 6.808978 25 C 7.652648 5.486755 5.287355 5.200093 5.508784 26 C 3.289509 2.527679 1.516853 2.516187 3.004281 27 C 4.022401 3.635818 2.525820 3.555066 3.568029 28 C 4.602938 4.770995 3.793498 4.696202 4.572146 29 C 4.614744 5.106150 4.334252 5.072558 5.081157 30 C 3.982060 4.384030 3.832056 4.406775 4.702423 31 C 3.266272 3.081950 2.546910 3.134035 3.707949 32 H 3.123128 4.454047 5.119064 6.635899 7.563725 33 H 1.077244 2.824389 3.702177 4.709045 5.898018 34 H 4.704337 2.636356 1.919526 2.479701 3.009567 35 H 4.634530 2.753615 2.157487 1.089612 2.153875 36 H 7.918853 5.584672 5.821995 4.936901 5.688650 37 H 8.707333 6.489274 6.815402 6.306790 7.009200 38 H 10.311579 8.253798 8.534797 8.253650 8.805332 39 H 9.001915 7.131240 6.870212 7.025386 7.144743 40 H 7.110247 4.980133 4.552626 4.566417 4.737441 41 H 4.530842 3.894654 2.722372 3.780402 3.654380 42 H 5.438129 6.153153 5.413603 6.115848 6.037414 43 H 4.437520 5.042203 4.676269 5.095360 5.453648 44 H 2.639339 1.086296 2.183238 2.663895 4.134570 45 H 3.272497 1.087352 2.157226 2.846410 4.213049 46 H 6.183506 4.174979 2.772048 2.157853 1.088361 47 H 6.752562 4.686184 3.498522 2.163477 1.088354 48 H 5.818316 4.236232 2.805390 2.165446 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424016 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715937 6.598198 5.684343 0.000000 20 C 3.586473 2.530809 1.466033 4.218383 0.000000 21 C 4.714134 3.015066 2.496367 3.708435 1.398893 22 C 5.964669 4.392392 3.763910 2.446757 2.417182 23 C 6.305753 5.195477 4.257331 1.427017 2.791367 24 C 5.521169 4.938335 3.753445 2.446555 2.417678 25 C 4.140534 3.761283 2.479083 3.709155 1.398279 26 C 3.835224 6.192005 5.722825 10.258404 6.734902 27 C 4.828150 7.187969 6.530389 10.534591 7.363230 28 C 6.071599 8.466949 7.874989 11.877483 8.739427 29 C 6.522905 8.911619 8.507894 12.899058 9.517989 30 C 5.829129 8.135015 7.910535 12.682447 9.047152 31 C 4.500063 6.781960 6.560208 11.426557 7.714736 32 H 7.059072 8.500996 7.732360 10.104244 8.038250 33 H 5.474201 7.182804 7.017731 11.440562 8.010875 34 H 2.470603 4.214439 3.203798 7.088410 3.802995 35 H 2.117626 4.259870 4.326764 9.774130 5.691205 36 H 3.478434 1.076107 2.207416 6.598726 2.934283 37 H 4.825371 2.718529 2.721963 4.570573 2.155798 38 H 6.851481 5.050296 4.634634 2.667511 3.396655 39 H 6.157527 5.876031 4.619402 2.667715 3.397220 40 H 3.756287 4.032596 2.677009 4.580308 2.144386 41 H 4.848020 7.102747 6.268849 9.801696 6.920713 42 H 7.580100 9.971382 9.579904 13.921383 10.586446 43 H 6.474545 8.684541 8.601582 13.555200 9.809011 44 H 3.044647 4.662549 4.599627 9.535536 5.744067 45 H 2.631677 3.929735 3.455130 7.854424 4.314504 46 H 2.745161 4.782466 4.140525 8.473110 5.014427 47 H 2.699105 4.526551 4.395807 9.382134 5.560843 48 H 3.427873 5.713642 5.374992 10.150545 6.475066 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782773 2.421630 1.397490 0.000000 25 C 2.409157 2.782541 2.404172 1.382320 0.000000 26 C 8.015544 9.053918 8.999724 7.885266 6.674652 27 C 8.706728 9.619098 9.369605 8.139336 7.047030 28 C 10.083713 11.000585 10.733161 9.484550 8.413122 29 C 10.820414 11.834042 11.694410 10.505358 9.356634 30 C 10.279591 11.387076 11.407793 10.316713 9.085854 31 C 8.923593 10.050463 10.126592 9.085150 7.826153 32 H 8.965266 9.528950 9.243469 8.345647 7.704852 33 H 8.978232 10.028591 10.214863 9.380571 8.252811 34 H 5.149393 6.027753 5.844301 4.703587 3.518146 35 H 6.802448 8.064189 8.377853 7.511515 6.139682 36 H 2.909876 4.235162 5.267305 5.289001 4.294259 37 H 1.080596 2.125994 3.378671 3.863241 3.393426 38 H 2.140089 1.080150 2.152042 3.399720 3.862674 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383976 2.136478 1.079651 41 H 8.286546 9.087251 8.705619 7.418931 6.424054 42 H 11.894977 12.899946 12.734550 11.526089 10.397077 43 H 10.990428 12.148126 12.253616 11.212500 9.951804 44 H 6.707906 7.877684 8.206743 7.445693 6.197858 45 H 5.310330 6.355905 6.568183 5.796840 4.631061 46 H 6.362800 7.338506 7.212619 6.061658 4.841954 47 H 6.749265 7.894680 8.044662 7.084977 5.784405 48 H 7.780733 8.868348 8.852744 7.736690 6.467149 26 27 28 29 30 26 C 0.000000 27 C 1.391072 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390003 2.373276 2.711019 2.385951 1.380404 32 H 5.139044 5.138083 5.713515 6.260398 6.255936 33 H 3.393433 4.306815 4.736396 4.447847 3.557543 34 H 3.181755 3.591551 4.973207 5.854978 5.614919 35 H 2.709641 3.938199 4.876654 4.949766 4.038842 36 H 7.234988 8.256647 9.528893 9.938480 9.113444 37 H 8.326169 9.154241 10.513592 11.135671 10.472644 38 H 10.034510 10.646519 12.028914 12.830307 12.335200 39 H 8.101334 8.173148 9.470053 10.585005 10.536403 40 H 5.845907 6.098001 7.446202 8.444994 8.270425 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898797 4.197545 5.176107 5.236882 4.263341 45 H 3.443767 4.433339 5.668864 6.124765 5.451779 46 H 3.360050 3.611782 4.716681 5.485291 5.324365 47 H 3.995973 4.611116 5.522662 5.913017 5.448153 48 H 2.664148 3.038906 3.795327 4.214938 3.949908 31 32 33 34 35 31 C 0.000000 32 H 5.718174 0.000000 33 H 2.931701 4.152732 0.000000 34 H 4.416221 5.387805 5.245910 0.000000 35 H 2.804193 7.004727 4.399327 3.488918 0.000000 36 H 7.763587 9.348368 8.016929 5.250803 5.199754 37 H 9.098562 9.413922 9.050716 5.696905 6.828773 38 H 10.984042 10.350139 10.832937 7.057739 8.936613 39 H 9.377591 8.350105 9.753103 4.964129 8.038104 40 H 7.067480 7.169827 7.724918 2.691365 5.585033 41 H 3.358316 5.064841 5.006056 3.154307 4.414028 42 H 3.376734 6.944042 5.221609 6.904315 5.947109 43 H 2.129375 6.934699 3.784772 6.532455 4.530394 44 H 2.971872 5.153340 2.541462 3.533685 2.451239 45 H 4.131010 4.682107 3.705331 2.395323 3.255528 46 H 4.353277 7.438475 6.391710 2.553088 3.054028 47 H 4.500957 8.579774 6.691602 3.837532 2.508616 48 H 3.199584 7.595503 5.774699 3.652741 2.478193 36 37 38 39 40 36 H 0.000000 37 H 2.263717 0.000000 38 H 4.686257 2.449371 0.000000 39 H 6.303968 4.943486 4.291451 0.000000 40 H 4.768672 4.285771 4.942301 2.466038 0.000000 41 H 8.176000 8.844842 10.138372 7.348768 5.423032 42 H 10.993684 12.213678 13.900983 11.567025 9.466512 43 H 9.610206 11.098910 13.062569 11.485947 9.182621 44 H 5.522573 6.719278 8.685071 7.983365 5.777432 45 H 4.826369 5.502828 7.206437 6.318732 4.272499 46 H 5.800087 6.802261 8.358596 6.287210 3.970680 47 H 5.429727 6.936751 8.818396 7.499544 5.132842 48 H 6.718232 8.072461 9.857062 7.990455 5.625034 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517424 0.000000 44 H 4.657501 6.246347 4.715465 0.000000 45 H 4.478290 7.181649 6.118512 1.767102 0.000000 46 H 3.371599 6.436964 6.187942 4.651611 4.331811 47 H 4.720297 6.816466 6.074750 4.766779 4.906346 48 H 3.315855 5.104040 4.705323 4.427658 4.776914 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389122 0.0704130 0.0657430 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6407379620 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6008861178 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= 0.000008 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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1449. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2918 927. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1449. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 2746 2630. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000002 0.000005661 0.000002192 2 9 0.000002902 0.000004216 0.000002014 3 9 -0.000002717 -0.000002405 -0.000001247 4 8 -0.000000993 -0.000001350 -0.000000746 5 7 0.000004751 -0.000001227 0.000000246 6 7 0.000004490 -0.000003741 -0.000001080 7 7 0.000007504 -0.000002988 -0.000000264 8 7 -0.000001485 0.000001228 0.000000384 9 7 -0.000003608 -0.000007423 -0.000003298 10 6 0.000006197 -0.000004625 -0.000000938 11 6 0.000006303 -0.000001128 0.000000383 12 6 0.000003160 0.000000687 0.000000638 13 6 0.000000155 0.000000716 0.000000355 14 6 -0.000001103 0.000003190 0.000000992 15 6 -0.000004024 0.000003345 0.000000768 16 6 -0.000000762 0.000003173 0.000001178 17 6 -0.000000206 0.000003941 0.000001456 18 6 -0.000001027 0.000001755 0.000000515 19 6 -0.000003145 -0.000005940 -0.000002573 20 6 -0.000001622 -0.000000254 -0.000000341 21 6 -0.000000891 -0.000000030 -0.000000188 22 6 -0.000001506 -0.000001865 -0.000000849 23 6 -0.000002622 -0.000003991 -0.000001880 24 6 -0.000003373 -0.000004168 -0.000002106 25 6 -0.000003018 -0.000002281 -0.000001268 26 6 0.000000164 0.000000845 0.000000394 27 6 -0.000001258 -0.000000840 -0.000000484 28 6 -0.000001336 -0.000000701 -0.000000453 29 6 -0.000000055 0.000001000 0.000000404 30 6 0.000001370 0.000002744 0.000001215 31 6 0.000001400 0.000002687 0.000001222 32 1 0.000006554 -0.000006669 -0.000001764 33 1 0.000006809 0.000000932 0.000001172 34 1 -0.000001326 -0.000001206 -0.000000547 35 1 -0.000000130 0.000004765 0.000001798 36 1 0.000000098 0.000004830 0.000001839 37 1 0.000000154 0.000001488 0.000000608 38 1 -0.000000801 -0.000001738 -0.000000746 39 1 -0.000004402 -0.000005801 -0.000002778 40 1 -0.000003484 -0.000002496 -0.000001377 41 1 -0.000002274 -0.000002266 -0.000001148 42 1 -0.000000179 0.000001065 0.000000388 43 1 0.000002427 0.000004145 0.000001893 44 1 0.000004041 0.000002349 0.000001384 45 1 0.000003082 0.000000073 0.000000407 46 1 -0.000005013 0.000001769 0.000000066 47 1 -0.000004977 0.000005020 0.000001328 48 1 -0.000004227 0.000003511 0.000000837 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007504 RMS 0.000002781 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 0.000000053 Search for a local minimum. Step number 225 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 225 DE= 2.36D-11 DEPred=-1.99D-11 R=-1.19D+00 Trust test=-1.19D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-6.88382138D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18302835D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005579 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27145 0.00000 0.00000 0.00000 0.00000 3.27146 R2 3.23498 -0.00000 0.00000 -0.00000 -0.00000 3.23498 R3 2.56207 -0.00000 0.00000 -0.00000 -0.00000 2.56207 R4 2.53989 0.00000 0.00000 0.00000 0.00000 2.53989 R5 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R6 1.83792 0.00000 0.00000 0.00000 0.00000 1.83792 R7 2.54863 -0.00000 0.00000 -0.00000 -0.00000 2.54863 R8 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R9 2.72579 -0.00000 0.00000 -0.00000 -0.00000 2.72579 R10 2.49241 -0.00000 0.00000 0.00000 0.00000 2.49241 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49187 0.00000 0.00000 0.00000 0.00000 2.49187 R13 2.45953 -0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60092 -0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19096 0.00000 0.00000 0.00000 0.00000 2.19096 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05480 -0.00000 0.00000 -0.00000 -0.00000 2.05480 R21 2.94839 -0.00000 0.00000 -0.00000 -0.00000 2.94839 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05907 0.00000 0.00000 0.00000 0.00000 2.05907 R26 2.05670 0.00000 0.00000 0.00000 0.00000 2.05670 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58397 -0.00000 0.00000 -0.00000 -0.00000 2.58397 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 -0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69667 0.00000 0.00000 0.00000 0.00000 2.69667 R33 2.64352 -0.00000 0.00000 0.00000 0.00000 2.64352 R34 2.64236 -0.00000 0.00000 -0.00000 -0.00000 2.64236 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R38 2.04119 0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64087 0.00000 0.00000 -0.00000 -0.00000 2.64087 R40 2.61221 0.00000 0.00000 0.00000 0.00000 2.61221 R41 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62874 -0.00000 0.00000 -0.00000 -0.00000 2.62874 R44 2.62672 -0.00000 0.00000 -0.00000 -0.00000 2.62672 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 -0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 -0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85433 0.00000 0.00000 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D102 -0.00917 -0.00000 0.00000 0.00000 0.00000 -0.00917 D103 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D104 3.13875 0.00000 0.00000 0.00000 0.00000 3.13876 D105 0.02865 -0.00000 0.00000 -0.00000 -0.00000 0.02865 D106 -3.13394 0.00000 0.00000 0.00000 0.00000 -3.13394 D107 -3.11940 -0.00000 0.00000 -0.00000 -0.00000 -3.11940 D108 0.00120 0.00000 0.00000 0.00000 0.00000 0.00120 D109 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D110 -0.00129 0.00000 0.00000 -0.00000 -0.00000 -0.00129 D111 0.00109 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D112 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D113 -3.13827 -0.00000 0.00000 -0.00000 -0.00000 -3.13827 D114 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D115 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D117 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D118 3.13423 0.00000 0.00000 -0.00000 -0.00000 3.13423 D119 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12265 0.00000 0.00000 0.00000 0.00000 3.12265 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 0.00000 0.00000 0.00000 0.00000 -0.01617 D124 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000339 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-3.646877D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902573 8.103136 6.706889 2 9 0 -1.698133 11.030778 3.033323 3 9 0 2.321042 9.169913 -0.074341 4 8 0 1.177340 8.315336 4.492183 5 7 0 1.079682 11.286611 4.980817 6 7 0 2.365403 11.070298 5.325863 7 7 0 2.158777 13.024909 4.211949 8 7 0 -0.480472 7.326294 6.511772 9 7 0 3.576963 4.014981 12.028680 10 6 0 2.968359 12.140008 4.844470 11 6 0 0.977445 12.448233 4.315449 12 6 0 0.046918 10.313780 5.240814 13 6 0 0.063490 9.133606 4.239442 14 6 0 -1.258094 8.319207 4.395840 15 6 0 -1.262415 7.089524 3.487062 16 6 0 -1.427850 7.895335 5.824284 17 6 0 -2.170522 7.374847 8.072256 18 6 0 -0.877188 7.027851 7.795470 19 6 0 2.820684 4.525146 11.313137 20 6 0 0.069111 6.385340 8.712504 21 6 0 -0.209307 6.270892 10.078625 22 6 0 0.686412 5.659979 10.934117 23 6 0 1.889789 5.153218 10.432603 24 6 0 2.181299 5.264746 9.070413 25 6 0 1.275656 5.875399 8.223228 26 6 0 0.192686 9.629688 2.811837 27 6 0 1.221287 9.171728 1.994933 28 6 0 1.317603 9.628084 0.693555 29 6 0 0.423881 10.533474 0.153340 30 6 0 -0.604500 11.000362 0.960164 31 6 0 -0.698084 10.542390 2.259017 32 1 0 4.029027 12.289371 4.960847 33 1 0 0.037761 12.824087 3.946421 34 1 0 0.992099 7.854241 5.328242 35 1 0 -2.085127 8.974998 4.125269 36 1 0 -2.727360 7.232196 8.981975 37 1 0 -1.127460 6.672798 10.482548 38 1 0 0.464584 5.578174 11.988073 39 1 0 3.110566 4.872116 8.684014 40 1 0 1.494814 5.956521 7.169172 41 1 0 1.937703 8.464920 2.381622 42 1 0 0.534343 10.864935 -0.868189 43 1 0 -1.329097 11.713543 0.596350 44 1 0 -0.907550 10.831506 5.209363 45 1 0 0.199099 9.920988 6.243255 46 1 0 -0.411946 6.452178 3.721627 47 1 0 -2.177906 6.517995 3.627584 48 1 0 -1.197599 7.387352 2.442089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849418 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647112 4.215477 4.784505 0.000000 5 N 5.382582 3.402122 5.619253 3.012769 0.000000 6 N 6.201843 4.665793 5.725001 3.113894 1.348676 7 N 7.487713 4.499052 5.767114 4.818904 2.185701 8 N 2.551103 5.225467 7.390825 2.793794 4.523496 9 N 9.328389 12.568392 13.214907 9.002778 10.430023 10 C 7.364291 5.127064 5.782316 4.237920 2.077012 11 C 6.297095 3.288122 5.641178 4.141502 1.342585 12 C 3.966840 2.903843 5.893296 2.414970 1.442428 13 C 3.993457 2.856098 4.868940 1.405029 2.493534 14 C 2.844634 3.066383 5.789338 2.437343 3.822680 15 C 3.752974 3.991141 5.463769 2.909517 5.033117 16 C 1.731180 4.206366 7.104400 2.955995 4.301151 17 C 1.711879 6.243383 9.474357 4.990954 5.951698 18 C 2.538392 6.274984 8.760766 4.097610 5.467051 19 C 8.171609 11.458546 12.308459 7.974430 9.425856 20 C 3.975452 7.546943 9.488608 4.771181 6.242531 21 C 4.688220 8.631883 10.857703 6.108263 7.266814 22 C 6.059644 9.846526 11.669524 6.985015 8.200940 23 C 6.749052 10.107831 11.256806 6.767213 8.246015 24 C 6.283984 9.205627 9.944666 5.592336 7.362148 25 C 4.971890 7.896611 8.988676 4.459109 6.311327 26 C 5.204077 2.363748 3.615427 2.349601 2.869952 27 C 6.352216 3.613493 2.343365 2.640378 3.661732 28 C 7.503036 4.066538 1.344051 4.021512 4.603036 29 C 7.740855 3.611725 2.347415 4.930862 4.929688 30 C 6.833733 2.344130 3.602713 4.781159 4.368530 31 C 5.531121 1.355791 4.055043 3.669335 3.335043 32 H 8.283737 6.172501 6.164524 4.913728 3.115215 33 H 6.209117 2.657637 5.893461 4.682450 2.125890 34 H 4.138972 4.753355 5.717078 0.972583 3.451020 35 H 2.844842 2.359733 6.090077 3.348653 4.011425 36 H 2.442387 7.132671 10.547889 6.047984 6.851358 37 H 4.410498 8.649197 11.383130 6.625293 7.511843 38 H 6.753080 10.704942 12.721983 8.011769 9.059042 39 H 7.106782 9.642770 9.787910 5.758869 7.680098 40 H 4.915147 7.283422 7.967246 3.582048 5.776772 41 H 6.501315 4.497515 2.583740 2.248332 3.931152 42 H 8.764801 4.498138 2.587584 5.970552 5.889489 43 H 7.269770 2.557575 4.499266 5.745220 5.020760 44 H 3.696851 2.323765 6.411102 3.345479 2.051449 45 H 3.624902 3.890345 6.706622 2.569305 2.057693 46 H 4.223823 4.805374 5.409683 2.567284 5.213661 47 H 3.538352 4.576957 6.401363 3.903286 5.931511 48 H 4.648420 3.724868 4.678758 3.271755 5.180287 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850047 6.687978 0.000000 9 N 9.806790 12.012133 7.606829 0.000000 10 C 1.318929 1.355934 6.151924 10.862749 0.000000 11 C 2.201379 1.318640 5.760523 11.720545 2.082932 12 C 2.440272 3.587302 3.289156 9.910156 3.467998 13 C 3.198420 4.419641 2.953939 9.960775 4.224071 14 C 4.643617 5.818287 2.463278 10.008216 5.715128 15 C 5.691118 6.889036 3.133108 10.287450 6.726767 16 C 4.971678 6.463439 1.301527 8.865654 6.189017 17 C 6.463253 8.097407 2.300812 7.744389 7.715792 18 C 5.740621 7.617311 1.376348 6.843749 7.044911 19 C 8.882215 11.095538 6.465073 1.159408 9.992576 20 C 6.220219 8.288883 2.455740 5.377792 7.515552 21 C 7.228567 9.254322 3.729591 4.819511 8.481772 22 C 7.971391 10.079563 4.867788 3.501339 9.180514 23 C 7.830507 10.036555 5.070830 2.586425 9.011425 24 C 6.910860 9.155617 4.228670 3.501590 8.108470 25 C 6.047251 8.245348 2.849239 4.820646 7.316185 26 C 3.621654 4.165735 4.410021 11.310546 4.258833 27 C 4.001083 4.543242 5.167537 11.524639 4.470213 28 C 4.963482 4.962368 6.510220 12.848995 5.124925 29 C 5.550918 5.068473 7.178685 13.908859 5.573331 30 C 5.280582 4.723198 6.658416 13.740168 5.399254 31 C 4.366828 4.258932 5.336343 12.503175 4.762326 32 H 2.094521 2.144691 6.882811 10.891471 1.077437 33 H 3.224369 2.146985 6.088951 12.467927 3.140519 34 H 3.496998 5.416924 1.961616 8.143544 4.744200 35 H 5.063490 5.866857 3.314896 10.914437 6.006018 36 H 7.350811 8.954497 3.340548 7.705671 8.581770 37 H 7.624271 9.511524 4.075870 5.620152 8.857428 38 H 8.840904 10.899187 5.825713 3.483120 10.017865 39 H 7.088717 9.347369 4.861808 3.484106 8.220984 40 H 5.505128 7.690783 2.492029 5.632028 6.768389 41 H 3.954678 4.918585 4.919571 10.749644 4.542482 42 H 6.462294 5.754309 8.247161 14.916723 6.339142 43 H 6.035842 5.192061 7.413524 14.629950 6.057765 44 H 3.283720 3.899771 3.763665 10.633858 4.107066 45 H 2.618281 4.195339 2.695618 8.930958 3.814374 46 H 5.622658 7.074591 2.924668 9.531970 6.711084 47 H 6.652013 7.841444 3.442843 10.486277 7.718282 48 H 5.880071 6.795566 4.132834 11.228181 6.761241 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439163 1.547847 0.000000 14 C 4.696058 2.528905 1.560222 0.000000 15 C 5.866768 3.896900 2.549975 1.529058 0.000000 16 C 5.365716 2.892102 2.503824 1.499645 2.477762 17 C 7.054257 4.644505 4.772264 3.903892 4.682956 18 C 6.703041 4.263516 4.238445 3.656525 4.326036 19 C 10.730353 8.836015 8.881283 8.881460 9.192127 20 C 7.544392 5.242687 5.249884 4.912729 5.438206 21 C 8.531245 6.309914 6.508888 6.131036 6.725170 22 C 9.485350 7.381091 7.567879 7.321315 7.829442 23 C 9.563954 7.548659 7.585124 7.508340 7.869322 24 C 8.698359 6.686864 6.541520 6.558262 6.809023 25 C 7.652569 5.486694 5.287326 5.200095 5.508827 26 C 3.289512 2.527678 1.516853 2.516186 3.004278 27 C 4.022404 3.635817 2.525820 3.555064 3.568025 28 C 4.602941 4.770994 3.793498 4.696200 4.572140 29 C 4.614747 5.106149 4.334252 5.072556 5.081150 30 C 3.982062 4.384028 3.832056 4.406773 4.702416 31 C 3.266274 3.081948 2.546910 3.134034 3.707944 32 H 3.123128 4.454047 5.119059 6.635894 7.563717 33 H 1.077244 2.824390 3.702185 4.709051 5.898024 34 H 4.704331 2.636350 1.919525 2.479705 3.009580 35 H 4.634531 2.753615 2.157486 1.089612 2.153875 36 H 7.918908 5.584717 5.822012 4.936899 5.688628 37 H 8.707433 6.489352 6.815447 6.306801 7.009187 38 H 10.311639 8.253842 8.534827 8.253659 8.805334 39 H 9.001784 7.131148 6.870167 7.025387 7.144800 40 H 7.110115 4.980027 4.552568 4.566416 4.737504 41 H 4.530846 3.894654 2.722372 3.780400 3.654377 42 H 5.438131 6.153151 5.413603 6.115846 6.037407 43 H 4.437522 5.042202 4.676269 5.095359 5.453642 44 H 2.639337 1.086296 2.183238 2.663897 4.134571 45 H 3.272496 1.087351 2.157227 2.846412 4.213053 46 H 6.183503 4.174979 2.772044 2.157853 1.088361 47 H 6.752565 4.686186 3.498521 2.163478 1.088354 48 H 5.818317 4.236233 2.805393 2.165446 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715940 6.598200 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714137 3.015062 2.496367 3.708436 1.398893 22 C 5.964672 4.392390 3.763910 2.446757 2.417182 23 C 6.305755 5.195479 4.257333 1.427017 2.791368 24 C 5.521169 4.938339 3.753447 2.446555 2.417678 25 C 4.140534 3.761287 2.479084 3.709155 1.398278 26 C 3.835225 6.192016 5.722830 10.258402 6.734904 27 C 4.828150 7.187976 6.530393 10.534596 7.363235 28 C 6.071598 8.466955 7.874993 11.877490 8.739432 29 C 6.522904 8.911626 8.507898 12.899060 9.517992 30 C 5.829130 8.135025 7.910538 12.682443 9.047152 31 C 4.500065 6.781972 6.560211 11.426550 7.714736 32 H 7.059078 8.501048 7.732375 10.104200 8.038249 33 H 5.474210 7.182844 7.017739 11.440524 8.010867 34 H 2.470607 4.214452 3.203805 7.088411 3.803000 35 H 2.117625 4.259869 4.326763 9.774130 5.691204 36 H 3.478433 1.076107 2.207416 6.598729 2.934285 37 H 4.825377 2.718521 2.721964 4.570572 2.155799 38 H 6.851485 5.050291 4.634634 2.667511 3.396655 39 H 6.157526 5.876036 4.619403 2.667716 3.397221 40 H 3.756286 4.032604 2.677011 4.580307 2.144386 41 H 4.848019 7.102752 6.268854 9.801706 6.920720 42 H 7.580100 9.971387 9.579907 13.921386 10.586449 43 H 6.474546 8.684552 8.601585 13.555193 9.809011 44 H 3.044657 4.662589 4.599637 9.535510 5.744062 45 H 2.631686 3.929781 3.455142 7.854395 4.314498 46 H 2.745165 4.782456 4.140537 8.473157 5.014454 47 H 2.699100 4.526518 4.395804 9.382168 5.560854 48 H 3.427872 5.713626 5.374998 10.150583 6.475083 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421629 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015567 9.053937 8.999723 7.885244 6.674628 27 C 8.706752 9.619120 9.369610 8.139321 7.047013 28 C 10.083737 11.000608 10.733168 9.484537 8.413108 29 C 10.820435 11.834062 11.694413 10.505342 9.356616 30 C 10.279611 11.387092 11.407790 10.316691 9.085831 31 C 8.923613 10.050478 10.126588 9.085125 7.826127 32 H 8.965334 9.529001 9.243437 8.345537 7.704753 33 H 8.978271 10.028613 10.214833 9.380495 8.252740 34 H 5.149419 6.027774 5.844303 4.703565 3.518119 35 H 6.802451 8.064192 8.377854 7.511512 6.139678 36 H 2.909868 4.235157 5.267308 5.289008 4.294267 37 H 1.080595 2.125993 3.378670 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399719 3.862673 39 H 3.863039 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286572 9.087276 8.705629 7.418921 6.424040 42 H 11.894999 12.899966 12.734554 11.526075 10.397061 43 H 10.990447 12.148141 12.253610 11.212476 9.951780 44 H 6.707940 7.877703 8.206723 7.445637 6.197803 45 H 5.310373 6.355930 6.568158 5.796769 4.630988 46 H 6.362811 7.338527 7.212662 6.061719 4.842013 47 H 6.749250 7.894677 8.044691 7.085033 5.784459 48 H 7.780739 8.868363 8.852776 7.736737 6.467191 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425216 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390002 2.373276 2.711019 2.385951 1.380404 32 H 5.139034 5.138068 5.713498 6.260382 6.255924 33 H 3.393445 4.306828 4.736409 4.447860 3.557556 34 H 3.181755 3.591552 4.973208 5.854978 5.614919 35 H 2.709641 3.938199 4.876654 4.949766 4.038842 36 H 7.235001 8.256655 9.528899 9.938488 9.113455 37 H 8.326211 9.154282 10.513631 11.135709 10.472683 38 H 10.034540 10.646552 12.028947 12.830338 12.335228 39 H 8.101294 8.173117 9.470026 10.584973 10.536364 40 H 5.845858 6.097960 7.446166 8.444957 8.270383 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898796 4.197543 5.176105 5.236879 4.263338 45 H 3.443766 4.433340 5.668864 6.124764 5.451777 46 H 3.360040 3.611769 4.716666 5.485276 5.324353 47 H 3.995971 4.611113 5.522659 5.913014 5.448151 48 H 2.664147 3.038908 3.795325 4.214932 3.949900 31 32 33 34 35 31 C 0.000000 32 H 5.718165 0.000000 33 H 2.931713 4.152732 0.000000 34 H 4.416221 5.387791 5.245909 0.000000 35 H 2.804194 7.004723 4.399333 3.488920 0.000000 36 H 7.763602 9.348436 8.016979 5.250817 5.199752 37 H 9.098603 9.414055 9.050804 5.696948 6.828781 38 H 10.984069 10.350233 10.832987 7.057769 8.936617 39 H 9.377548 8.349923 9.752987 4.964089 8.038098 40 H 7.067433 7.169653 7.724804 2.691298 5.585027 41 H 3.358316 5.064827 5.006068 3.154309 4.414028 42 H 3.376734 6.944026 5.221622 6.904316 5.947109 43 H 2.129375 6.934688 3.784783 6.532454 4.530395 44 H 2.971869 5.153341 2.541460 3.533681 2.451238 45 H 4.131009 4.682110 3.705329 2.395317 3.255526 46 H 4.353267 7.438463 6.391713 2.553103 3.054028 47 H 4.500956 8.579767 6.691610 3.837541 2.508618 48 H 3.199578 7.595496 5.774705 3.652758 2.478190 36 37 38 39 40 36 H 0.000000 37 H 2.263697 0.000000 38 H 4.686248 2.449370 0.000000 39 H 6.303977 4.943485 4.291451 0.000000 40 H 4.768684 4.285771 4.942301 2.466036 0.000000 41 H 8.176006 8.844882 10.138407 7.348741 5.422993 42 H 10.993691 12.213715 13.901014 11.566996 9.466478 43 H 9.610219 11.098949 13.062595 11.485906 9.182579 44 H 5.522621 6.719352 8.685111 7.983281 5.777342 45 H 4.826422 5.502917 7.206486 6.318627 4.272376 46 H 5.800072 6.802257 8.358608 6.287286 3.970765 47 H 5.429686 6.936709 8.818379 7.499622 5.132930 48 H 6.718211 8.072453 9.857069 7.990515 5.625094 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657501 6.246344 4.715462 0.000000 45 H 4.478291 7.181648 6.118511 1.767101 0.000000 46 H 3.371586 6.436948 6.187930 4.651612 4.331816 47 H 4.720294 6.816463 6.074749 4.766782 4.906348 48 H 3.315860 5.104033 4.705313 4.427656 4.776918 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389119 0.0704132 0.0657428 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6404685544 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6006167163 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= -0.000009 -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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1665. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1362 9. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1665. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 1713 1603. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000092 0.000005681 0.000002186 2 9 0.000002864 0.000004362 0.000001981 3 9 -0.000002713 -0.000002384 -0.000001276 4 8 -0.000001152 -0.000001324 -0.000000506 5 7 0.000004782 -0.000001255 -0.000000116 6 7 0.000004665 -0.000003622 -0.000000557 7 7 0.000007194 -0.000003088 -0.000000300 8 7 -0.000001505 0.000001293 0.000000385 9 7 -0.000003674 -0.000007425 -0.000003324 10 6 0.000006194 -0.000004870 -0.000001161 11 6 0.000006396 -0.000000720 0.000000517 12 6 0.000003070 0.000000423 0.000000570 13 6 0.000000390 0.000000905 0.000000323 14 6 -0.000001126 0.000003123 0.000001118 15 6 -0.000004005 0.000003391 0.000000842 16 6 -0.000000902 0.000003038 0.000001077 17 6 -0.000000200 0.000004020 0.000001575 18 6 -0.000001115 0.000001622 0.000000399 19 6 -0.000003168 -0.000005871 -0.000002672 20 6 -0.000001667 -0.000000212 -0.000000276 21 6 -0.000000831 -0.000000065 -0.000000122 22 6 -0.000001334 -0.000001863 -0.000000942 23 6 -0.000002749 -0.000003940 -0.000001838 24 6 -0.000003507 -0.000004201 -0.000002063 25 6 -0.000002825 -0.000002402 -0.000001230 26 6 0.000000171 0.000000866 0.000000302 27 6 -0.000001229 -0.000000856 -0.000000485 28 6 -0.000001403 -0.000000715 -0.000000429 29 6 -0.000000036 0.000001055 0.000000376 30 6 0.000001390 0.000002719 0.000001214 31 6 0.000001469 0.000002546 0.000001124 32 1 0.000006564 -0.000006637 -0.000001750 33 1 0.000006844 0.000000841 0.000001194 34 1 -0.000001320 -0.000001126 -0.000000701 35 1 -0.000000128 0.000004723 0.000001822 36 1 0.000000128 0.000004810 0.000001904 37 1 0.000000139 0.000001594 0.000000629 38 1 -0.000000792 -0.000001702 -0.000000756 39 1 -0.000004412 -0.000005830 -0.000002788 40 1 -0.000003504 -0.000002529 -0.000001388 41 1 -0.000002294 -0.000002214 -0.000001144 42 1 -0.000000173 0.000001058 0.000000401 43 1 0.000002398 0.000004156 0.000001897 44 1 0.000004078 0.000002296 0.000001407 45 1 0.000003157 0.000000076 0.000000403 46 1 -0.000005047 0.000001766 0.000000053 47 1 -0.000004971 0.000005015 0.000001314 48 1 -0.000004199 0.000003471 0.000000809 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007425 RMS 0.000002782 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 0.000000048 Search for a local minimum. Step number 226 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 226 DE= -1.96D-11 DEPred=-3.65D-11 R= 5.36D-01 Trust test= 5.36D-01 RLast= 1.51D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-4.46899730D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18302825D-03 Quartic linear search produced a step of -0.32122. Iteration 1 RMS(Cart)= 0.00001742 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 0.00000 -0.00000 0.00000 0.00000 3.27146 R2 3.23498 0.00000 0.00000 0.00000 0.00000 3.23498 R3 2.56207 0.00000 0.00000 0.00000 0.00000 2.56207 R4 2.53989 0.00000 -0.00000 0.00000 0.00000 2.53989 R5 2.65512 -0.00000 -0.00000 -0.00000 -0.00000 2.65512 R6 1.83792 -0.00000 -0.00000 -0.00000 -0.00000 1.83791 R7 2.54863 0.00000 0.00000 0.00000 0.00000 2.54863 R8 2.53712 -0.00000 0.00000 -0.00000 0.00000 2.53712 R9 2.72579 0.00000 0.00000 0.00000 0.00000 2.72579 R10 2.49241 -0.00000 -0.00000 -0.00000 -0.00000 2.49241 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49187 -0.00000 -0.00000 -0.00000 -0.00000 2.49187 R13 2.45953 -0.00000 0.00000 -0.00000 0.00000 2.45953 R14 2.60092 -0.00000 -0.00000 -0.00000 -0.00000 2.60092 R15 2.19096 -0.00000 -0.00000 -0.00000 -0.00000 2.19096 R16 2.03606 0.00000 -0.00000 0.00000 0.00000 2.03606 R17 2.03570 -0.00000 -0.00000 -0.00000 -0.00000 2.03570 R18 2.92501 -0.00000 -0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 -0.00000 -0.00000 -0.00000 2.05280 R20 2.05480 -0.00000 0.00000 -0.00000 0.00000 2.05480 R21 2.94839 0.00000 0.00000 0.00000 0.00000 2.94839 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 -0.00000 0.00000 -0.00000 2.88950 R24 2.83392 0.00000 -0.00000 0.00000 -0.00000 2.83392 R25 2.05907 -0.00000 -0.00000 0.00000 -0.00000 2.05907 R26 2.05670 -0.00000 -0.00000 -0.00000 -0.00000 2.05670 R27 2.05669 0.00000 -0.00000 0.00000 -0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58397 -0.00000 0.00000 -0.00000 -0.00000 2.58397 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 -0.00000 -0.00000 -0.00000 -0.00000 2.77040 R32 2.69667 -0.00000 -0.00000 0.00000 -0.00000 2.69667 R33 2.64352 -0.00000 -0.00000 -0.00000 -0.00000 2.64352 R34 2.64236 0.00000 0.00000 -0.00000 0.00000 2.64236 R35 2.60987 -0.00000 0.00000 -0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64321 -0.00000 -0.00000 -0.00000 -0.00000 2.64321 R38 2.04119 -0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64087 -0.00000 0.00000 0.00000 0.00000 2.64087 R40 2.61221 -0.00000 -0.00000 -0.00000 -0.00000 2.61221 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 0.00000 2.04024 R43 2.62874 0.00000 0.00000 0.00000 0.00000 2.62874 R44 2.62672 0.00000 0.00000 0.00000 0.00000 2.62672 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 -0.00000 -0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 -0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 -0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 -0.00000 0.00000 -0.00000 0.00000 1.56208 A2 1.85433 -0.00000 0.00000 -0.00000 0.00000 1.85433 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12737 0.00000 0.00000 -0.00000 0.00000 2.12737 A5 2.23743 -0.00000 -0.00000 -0.00000 -0.00000 2.23743 A6 1.78478 -0.00000 -0.00000 -0.00000 -0.00000 1.78478 A7 1.78531 0.00000 0.00000 0.00000 0.00000 1.78531 A8 1.95806 0.00000 -0.00000 0.00000 -0.00000 1.95806 A9 2.01154 0.00000 0.00000 0.00000 0.00000 2.01154 A10 2.12122 -0.00000 0.00000 0.00000 0.00000 2.12122 A11 2.15040 -0.00000 -0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 -0.00000 -0.00000 -0.00000 -0.00000 1.92736 A13 2.13895 -0.00000 -0.00000 0.00000 -0.00000 2.13894 A14 2.21680 0.00000 0.00000 0.00000 0.00000 2.21680 A15 1.97138 0.00000 0.00000 0.00000 0.00000 1.97138 A16 1.87805 -0.00000 0.00000 -0.00000 0.00000 1.87805 A17 1.88557 -0.00000 -0.00000 0.00000 -0.00000 1.88557 A18 1.93271 -0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.89600 -0.00000 -0.00000 0.00000 -0.00000 1.89600 A20 1.89845 0.00000 0.00000 0.00000 0.00000 1.89845 A21 1.91363 0.00000 -0.00000 -0.00000 -0.00000 1.91363 A22 1.92781 0.00000 0.00000 -0.00000 -0.00000 1.92781 A23 1.86737 -0.00000 0.00000 0.00000 0.00000 1.86737 A24 1.90082 -0.00000 -0.00000 -0.00000 -0.00000 1.90082 A25 1.93953 0.00000 0.00000 0.00000 0.00000 1.93953 A26 1.91474 0.00000 0.00000 0.00000 0.00000 1.91474 A27 1.94185 0.00000 -0.00000 0.00000 0.00000 1.94185 A28 1.91654 -0.00000 -0.00000 0.00000 -0.00000 1.91654 A29 1.87956 -0.00000 -0.00000 -0.00000 -0.00000 1.87955 A30 1.91611 -0.00000 0.00000 -0.00000 0.00000 1.91611 A31 1.91165 0.00000 0.00000 -0.00000 0.00000 1.91165 A32 1.89729 -0.00000 0.00000 -0.00000 0.00000 1.89729 A33 1.91840 0.00000 0.00000 -0.00000 0.00000 1.91840 A34 1.92619 0.00000 -0.00000 0.00000 -0.00000 1.92619 A35 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A36 1.89860 -0.00000 -0.00000 -0.00000 -0.00000 1.89860 A37 1.89715 -0.00000 -0.00000 -0.00000 -0.00000 1.89715 A38 1.89412 -0.00000 0.00000 -0.00000 0.00000 1.89412 A39 1.98586 -0.00000 0.00000 -0.00000 0.00000 1.98586 A40 2.15092 0.00000 0.00000 -0.00000 0.00000 2.15092 A41 2.14637 0.00000 -0.00000 0.00000 -0.00000 2.14637 A42 1.92942 -0.00000 -0.00000 -0.00000 -0.00000 1.92942 A43 2.10526 0.00000 0.00000 0.00000 0.00000 2.10526 A44 2.24839 -0.00000 -0.00000 -0.00000 -0.00000 2.24839 A45 1.98930 0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08563 0.00000 -0.00000 0.00000 -0.00000 2.08563 A47 2.20822 -0.00000 -0.00000 -0.00000 -0.00000 2.20822 A48 2.11560 -0.00000 -0.00000 -0.00000 -0.00000 2.11560 A49 2.09200 0.00000 -0.00000 0.00000 -0.00000 2.09200 A50 2.07558 0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 -0.00000 -0.00000 0.00000 -0.00000 2.10834 A52 2.09869 0.00000 -0.00000 -0.00000 -0.00000 2.09869 A53 2.07607 0.00000 0.00000 -0.00000 0.00000 2.07607 A54 2.08995 -0.00000 -0.00000 -0.00000 -0.00000 2.08995 A55 2.09985 -0.00000 0.00000 0.00000 0.00000 2.09985 A56 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A57 2.09376 -0.00000 -0.00000 0.00000 -0.00000 2.09376 A58 2.09498 -0.00000 -0.00000 -0.00000 -0.00000 2.09498 A59 2.09444 0.00000 0.00000 0.00000 0.00000 2.09444 A60 2.08976 -0.00000 -0.00000 0.00000 -0.00000 2.08976 A61 2.09333 0.00000 -0.00000 -0.00000 -0.00000 2.09333 A62 2.10009 0.00000 0.00000 0.00000 0.00000 2.10009 A63 2.10828 -0.00000 -0.00000 -0.00000 -0.00000 2.10828 A64 2.08217 0.00000 -0.00000 0.00000 -0.00000 2.08217 A65 2.09272 0.00000 0.00000 -0.00000 0.00000 2.09272 A66 2.10367 -0.00000 0.00000 0.00000 0.00000 2.10367 A67 2.13468 0.00000 0.00000 0.00000 0.00000 2.13468 A68 2.04482 -0.00000 -0.00000 -0.00000 -0.00000 2.04482 A69 2.08939 0.00000 0.00000 -0.00000 0.00000 2.08939 A70 2.09042 -0.00000 -0.00000 -0.00000 -0.00000 2.09042 A71 2.10338 -0.00000 0.00000 0.00000 0.00000 2.10338 A72 2.06839 0.00000 0.00000 0.00000 0.00000 2.06839 A73 2.07459 -0.00000 -0.00000 -0.00000 -0.00000 2.07459 A74 2.14020 0.00000 0.00000 0.00000 0.00000 2.14020 A75 2.06263 -0.00000 -0.00000 -0.00000 -0.00000 2.06263 A76 2.09992 0.00000 -0.00000 0.00000 0.00000 2.09992 A77 2.12063 0.00000 0.00000 0.00000 0.00000 2.12063 A78 2.07782 0.00000 0.00000 0.00000 0.00000 2.07782 A79 2.12174 0.00000 0.00000 0.00000 0.00000 2.12174 A80 2.08362 -0.00000 -0.00000 -0.00000 -0.00000 2.08362 A81 2.07383 0.00000 0.00000 0.00000 0.00000 2.07383 A82 2.05767 -0.00000 -0.00000 -0.00000 -0.00000 2.05767 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14146 -0.00000 -0.00000 -0.00000 -0.00000 3.14146 A85 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D1 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D2 3.13292 0.00000 0.00000 0.00000 0.00001 3.13292 D3 0.00533 -0.00000 -0.00000 -0.00000 -0.00000 0.00533 D4 -3.12095 -0.00000 0.00000 -0.00000 0.00000 -3.12095 D5 1.24345 -0.00000 0.00000 -0.00000 0.00000 1.24345 D6 -0.85140 0.00000 0.00000 -0.00000 0.00000 -0.85139 D7 -2.93463 -0.00000 0.00000 -0.00000 0.00000 -2.93463 D8 0.00645 -0.00000 -0.00000 -0.00000 -0.00000 0.00645 D9 3.07608 -0.00000 -0.00000 -0.00000 -0.00000 3.07608 D10 -0.00818 0.00000 0.00000 0.00000 0.00000 -0.00818 D11 -3.13728 0.00000 0.00000 0.00000 0.00000 -3.13728 D12 -3.07202 0.00000 0.00000 0.00000 0.00000 -3.07202 D13 0.08207 -0.00000 -0.00000 -0.00000 -0.00000 0.08207 D14 -1.34770 -0.00000 -0.00000 0.00000 -0.00000 -1.34770 D15 2.79690 -0.00000 -0.00000 0.00000 -0.00000 2.79690 D16 0.74991 -0.00000 -0.00000 0.00000 -0.00000 0.74991 D17 1.70769 -0.00000 -0.00000 0.00000 -0.00000 1.70769 D18 -0.43089 0.00000 -0.00000 0.00000 -0.00000 -0.43089 D19 -2.47788 0.00000 -0.00000 0.00000 -0.00000 -2.47788 D20 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00287 D21 3.13049 0.00000 0.00000 -0.00000 -0.00000 3.13049 D22 -0.00180 -0.00000 -0.00000 -0.00000 -0.00000 -0.00180 D23 -3.13501 0.00000 0.00000 0.00000 0.00000 -3.13501 D24 0.00589 -0.00000 -0.00000 0.00000 -0.00000 0.00589 D25 3.13429 0.00000 0.00000 0.00000 0.00000 3.13429 D26 -0.00628 -0.00000 0.00000 0.00000 0.00000 -0.00628 D27 -3.13868 -0.00000 -0.00000 -0.00000 -0.00000 -3.13869 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0.00000 0.00536 D101 3.13376 0.00000 0.00000 -0.00000 0.00000 3.13376 D102 -0.00917 -0.00000 -0.00000 -0.00000 -0.00000 -0.00917 D103 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D104 3.13876 -0.00000 -0.00000 -0.00000 -0.00000 3.13875 D105 0.02865 0.00000 0.00000 0.00000 0.00000 0.02865 D106 -3.13394 -0.00000 -0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11940 0.00000 0.00000 0.00000 0.00000 -3.11940 D108 0.00120 -0.00000 -0.00000 -0.00000 -0.00000 0.00120 D109 3.14133 -0.00000 -0.00000 -0.00000 -0.00000 3.14133 D110 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D111 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D112 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D113 -3.13827 0.00000 0.00000 0.00000 0.00000 -3.13827 D114 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D115 0.00435 -0.00000 -0.00000 -0.00000 -0.00000 0.00435 D116 -3.14157 -0.00000 -0.00000 -0.00000 -0.00000 -3.14157 D117 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D118 3.13423 -0.00000 0.00000 -0.00000 0.00000 3.13423 D119 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D120 -0.00298 -0.00000 -0.00000 -0.00000 -0.00000 -0.00298 D121 3.12265 -0.00000 -0.00000 -0.00000 -0.00000 3.12265 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 -0.00000 -0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 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 0.000017 0.000004 NO Predicted change in Energy=-1.354424D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902566 8.103149 6.706893 2 9 0 -1.698135 11.030772 3.033318 3 9 0 2.321052 9.169919 -0.074336 4 8 0 1.177344 8.315340 4.492186 5 7 0 1.079672 11.286616 4.980818 6 7 0 2.365394 11.070311 5.325868 7 7 0 2.158759 13.024920 4.211951 8 7 0 -0.480472 7.326288 6.511770 9 7 0 3.576955 4.014962 12.028674 10 6 0 2.968345 12.140022 4.844474 11 6 0 0.977430 12.448238 4.315449 12 6 0 0.046914 10.313779 5.240814 13 6 0 0.063491 9.133606 4.239442 14 6 0 -1.258091 8.319203 4.395838 15 6 0 -1.262406 7.089518 3.487062 16 6 0 -1.427848 7.895333 5.824282 17 6 0 -2.170514 7.374862 8.072260 18 6 0 -0.877185 7.027854 7.795470 19 6 0 2.820679 4.525132 11.313133 20 6 0 0.069113 6.385340 8.712504 21 6 0 -0.209293 6.270916 10.078629 22 6 0 0.686424 5.660000 10.934120 23 6 0 1.889787 5.153208 10.432600 24 6 0 2.181284 5.264712 9.070405 25 6 0 1.275643 5.875371 8.223221 26 6 0 0.192689 9.629688 2.811837 27 6 0 1.221293 9.171731 1.994936 28 6 0 1.317610 9.628087 0.693557 29 6 0 0.423886 10.533474 0.153340 30 6 0 -0.604498 11.000359 0.960162 31 6 0 -0.698083 10.542387 2.259015 32 1 0 4.029012 12.289392 4.960853 33 1 0 0.037745 12.824086 3.946420 34 1 0 0.992101 7.854242 5.328243 35 1 0 -2.085125 8.974991 4.125265 36 1 0 -2.727350 7.232217 8.981982 37 1 0 -1.127434 6.672847 10.482556 38 1 0 0.464607 5.578214 11.988080 39 1 0 3.110539 4.872059 8.684001 40 1 0 1.494790 5.956473 7.169161 41 1 0 1.937710 8.464926 2.381626 42 1 0 0.534349 10.864936 -0.868189 43 1 0 -1.329097 11.713538 0.596347 44 1 0 -0.907557 10.831501 5.209363 45 1 0 0.199096 9.920988 6.243255 46 1 0 -0.411936 6.452174 3.721631 47 1 0 -2.177896 6.517988 3.627582 48 1 0 -1.197587 7.387344 2.442089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849410 0.000000 3 F 8.626080 5.410560 0.000000 4 O 4.647108 4.215477 4.784506 0.000000 5 N 5.382566 3.402121 5.619254 3.012770 0.000000 6 N 6.201829 4.665792 5.725003 3.113897 1.348677 7 N 7.487695 4.499048 5.767116 4.818906 2.185701 8 N 2.551103 5.225469 7.390825 2.793795 4.523500 9 N 9.328388 12.568397 13.214906 9.002779 10.430036 10 C 7.364275 5.127061 5.782317 4.237923 2.077012 11 C 6.297076 3.288118 5.641180 4.141503 1.342585 12 C 3.966825 2.903844 5.893296 2.414969 1.442428 13 C 3.993451 2.856099 4.868940 1.405029 2.493534 14 C 2.844635 3.066383 5.789339 2.437343 3.822680 15 C 3.752983 3.991143 5.463772 2.909517 5.033117 16 C 1.731180 4.206366 7.104401 2.955995 4.301149 17 C 1.711879 6.243377 9.474357 4.990950 5.951684 18 C 2.538391 6.274983 8.760766 4.097608 5.467047 19 C 8.171609 11.458550 12.308457 7.974430 9.425868 20 C 3.975452 7.546943 9.488607 4.771180 6.242533 21 C 4.688220 8.631876 10.857696 6.108255 7.266798 22 C 6.059643 9.846521 11.669518 6.985008 8.200930 23 C 6.749051 10.107834 11.256805 6.767213 8.246023 24 C 6.283983 9.205637 9.944671 5.592344 7.362174 25 C 4.971889 7.896621 8.988681 4.459118 6.311352 26 C 5.204074 2.363748 3.615427 2.349602 2.869953 27 C 6.352214 3.613493 2.343365 2.640378 3.661733 28 C 7.503035 4.066538 1.344051 4.021513 4.603037 29 C 7.740854 3.611724 2.347415 4.930862 4.929688 30 C 6.833730 2.344130 3.602713 4.781159 4.368530 31 C 5.531116 1.355791 4.055043 3.669335 3.335042 32 H 8.283723 6.172498 6.164525 4.913731 3.115215 33 H 6.209097 2.657632 5.893463 4.682450 2.125889 34 H 4.138969 4.753356 5.717078 0.972583 3.451023 35 H 2.844841 2.359734 6.090077 3.348653 4.011424 36 H 2.442387 7.132665 10.547889 6.047979 6.851341 37 H 4.410498 8.649183 11.383119 6.625278 7.511811 38 H 6.753080 10.704933 12.721974 8.011759 9.059022 39 H 7.106781 9.642786 9.787920 5.758884 7.680139 40 H 4.915145 7.283439 7.967258 3.582069 5.776815 41 H 6.501315 4.497515 2.583741 2.248332 3.931153 42 H 8.764800 4.498138 2.587584 5.970553 5.889489 43 H 7.269765 2.557575 4.499266 5.745220 5.020759 44 H 3.696831 2.323767 6.411104 3.345478 2.051449 45 H 3.624887 3.890347 6.706621 2.569303 2.057693 46 H 4.223830 4.805376 5.409689 2.567285 5.213662 47 H 3.538366 4.576958 6.401365 3.903287 5.931511 48 H 4.648428 3.724872 4.678759 3.271753 5.180287 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850053 6.687982 0.000000 9 N 9.806806 12.012152 7.606828 0.000000 10 C 1.318929 1.355934 6.151930 10.862769 0.000000 11 C 2.201379 1.318640 5.760526 11.720559 2.082932 12 C 2.440272 3.587302 3.289159 9.910164 3.467998 13 C 3.198422 4.419641 2.953941 9.960778 4.224071 14 C 4.643619 5.818286 2.463278 10.008214 5.715129 15 C 5.691120 6.889037 3.133103 10.287441 6.726768 16 C 4.971678 6.463437 1.301527 8.865654 6.189016 17 C 6.463241 8.097392 2.300812 7.744388 7.715779 18 C 5.740619 7.617307 1.376347 6.843749 7.044909 19 C 8.882229 11.095554 6.465072 1.159408 9.992593 20 C 6.220222 8.288885 2.455740 5.377791 7.515555 21 C 7.228550 9.254304 3.729589 4.819511 8.481755 22 C 7.971380 10.079552 4.867786 3.501338 9.180503 23 C 7.830518 10.036566 5.070830 2.586425 9.011438 24 C 6.910893 9.155649 4.228671 3.501590 8.108505 25 C 6.047282 8.245377 2.849240 4.820646 7.316217 26 C 3.621656 4.165735 4.410022 11.310548 4.258833 27 C 4.001085 4.543243 5.167538 11.524640 4.470214 28 C 4.963483 4.962369 6.510221 12.848996 5.124925 29 C 5.550918 5.068472 7.178686 13.908861 5.573330 30 C 5.280582 4.723195 6.658418 13.740171 5.399252 31 C 4.366828 4.258929 5.336344 12.503179 4.762324 32 H 2.094521 2.144691 6.882818 10.891494 1.077437 33 H 3.224369 2.146985 6.088953 12.467939 3.140519 34 H 3.497004 5.416928 1.961617 8.143545 4.744205 35 H 5.063490 5.866855 3.314897 10.914437 6.006017 36 H 7.350794 8.954478 3.340548 7.705668 8.581752 37 H 7.624236 9.511487 4.075867 5.620152 8.857391 38 H 8.840882 10.899163 5.825711 3.483120 10.017841 39 H 7.088768 9.347420 4.861809 3.484106 8.221039 40 H 5.505181 7.690831 2.492031 5.632028 6.768443 41 H 3.954681 4.918587 4.919572 10.749644 4.542484 42 H 6.462294 5.754308 8.247161 14.916724 6.339140 43 H 6.035841 5.192057 7.413525 14.629953 6.057762 44 H 3.283720 3.899771 3.763665 10.633864 4.107066 45 H 2.618280 4.195339 2.695622 8.930966 3.814373 46 H 5.622662 7.074593 2.924661 9.531958 6.711087 47 H 6.652015 7.841444 3.442839 10.486267 7.718284 48 H 5.880073 6.795567 4.132830 11.228172 6.761242 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439163 1.547847 0.000000 14 C 4.696057 2.528904 1.560222 0.000000 15 C 5.866768 3.896899 2.549975 1.529057 0.000000 16 C 5.365713 2.892099 2.503823 1.499645 2.477763 17 C 7.054242 4.644493 4.772260 3.903892 4.682961 18 C 6.703037 4.263512 4.238443 3.656524 4.326035 19 C 10.730366 8.836021 8.881285 8.881458 9.192118 20 C 7.544392 5.242686 5.249884 4.912728 5.438203 21 C 8.531228 6.309900 6.508880 6.131033 6.725170 22 C 9.485339 7.381082 7.567873 7.321313 7.829440 23 C 9.563963 7.548663 7.585126 7.508339 7.869314 24 C 8.698386 6.686882 6.541529 6.558261 6.809012 25 C 7.652594 5.486711 5.287335 5.200095 5.508816 26 C 3.289512 2.527678 1.516853 2.516186 3.004279 27 C 4.022406 3.635817 2.525820 3.555065 3.568027 28 C 4.602943 4.770995 3.793498 4.696201 4.572142 29 C 4.614747 5.106150 4.334252 5.072557 5.081153 30 C 3.982061 4.384029 3.832056 4.406774 4.702419 31 C 3.266273 3.081949 2.546910 3.134034 3.707946 32 H 3.123128 4.454047 5.119060 6.635895 7.563720 33 H 1.077244 2.824390 3.702184 4.709049 5.898022 34 H 4.704334 2.636351 1.919525 2.479704 3.009577 35 H 4.634529 2.753615 2.157486 1.089612 2.153875 36 H 7.918889 5.584703 5.822007 4.936899 5.688635 37 H 8.707399 6.489325 6.815432 6.306797 7.009192 38 H 10.311618 8.253826 8.534817 8.253656 8.805335 39 H 9.001827 7.131175 6.870182 7.025388 7.144785 40 H 7.110158 4.980059 4.552587 4.566418 4.737487 41 H 4.530848 3.894654 2.722372 3.780401 3.654378 42 H 5.438131 6.153152 5.413603 6.115847 6.037410 43 H 4.437519 5.042202 4.676269 5.095359 5.453644 44 H 2.639337 1.086296 2.183238 2.663895 4.134570 45 H 3.272496 1.087351 2.157227 2.846412 4.213052 46 H 6.183505 4.174979 2.772046 2.157853 1.088361 47 H 6.752564 4.686185 3.498521 2.163478 1.088354 48 H 5.818318 4.236233 2.805393 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715939 6.598199 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714136 3.015062 2.496367 3.708435 1.398893 22 C 5.964671 4.392390 3.763910 2.446757 2.417182 23 C 6.305754 5.195478 4.257332 1.427017 2.791368 24 C 5.521169 4.938337 3.753446 2.446555 2.417678 25 C 4.140534 3.761285 2.479084 3.709155 1.398278 26 C 3.835225 6.192013 5.722829 10.258404 6.734904 27 C 4.828150 7.187975 6.530392 10.534596 7.363234 28 C 6.071599 8.466954 7.874993 11.877489 8.739431 29 C 6.522905 8.911624 8.507897 12.899061 9.517991 30 C 5.829130 8.135022 7.910537 12.682445 9.047152 31 C 4.500064 6.781968 6.560210 11.426552 7.714736 32 H 7.059078 8.501035 7.732374 10.104220 8.038253 33 H 5.474206 7.182828 7.017734 11.440534 8.010867 34 H 2.470606 4.214448 3.203803 7.088411 3.802999 35 H 2.117625 4.259869 4.326763 9.774130 5.691204 36 H 3.478433 1.076107 2.207416 6.598727 2.934284 37 H 4.825374 2.718523 2.721963 4.570572 2.155799 38 H 6.851483 5.050292 4.634634 2.667511 3.396655 39 H 6.157527 5.876034 4.619403 2.667716 3.397220 40 H 3.756287 4.032601 2.677011 4.580308 2.144386 41 H 4.848020 7.102751 6.268853 9.801705 6.920719 42 H 7.580101 9.971386 9.579907 13.921387 10.586449 43 H 6.474546 8.684548 8.601583 13.555195 9.809010 44 H 3.044652 4.662574 4.599630 9.535515 5.744060 45 H 2.631684 3.929768 3.455138 7.854401 4.314498 46 H 2.745164 4.782460 4.140535 8.473145 5.014448 47 H 2.699101 4.526528 4.395806 9.382160 5.560852 48 H 3.427872 5.713631 5.374997 10.150573 6.475079 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015560 9.053931 8.999724 7.885252 6.674636 27 C 8.706745 9.619114 9.369610 8.139328 7.047020 28 C 10.083730 11.000602 10.733167 9.484543 8.413114 29 C 10.820429 11.834056 11.694413 10.505349 9.356623 30 C 10.279604 11.387087 11.407792 10.316699 9.085839 31 C 8.923606 10.050473 10.126589 9.085133 7.826135 32 H 8.965317 9.528990 9.243453 8.345577 7.704788 33 H 8.978254 10.028602 10.214840 9.380518 8.252761 34 H 5.149411 6.027768 5.844303 4.703573 3.518128 35 H 6.802449 8.064190 8.377853 7.511513 6.139679 36 H 2.909870 4.235158 5.267306 5.289005 4.294264 37 H 1.080595 2.125994 3.378670 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399719 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286565 9.087270 8.705628 7.418926 6.424046 42 H 11.894992 12.899960 12.734554 11.526081 10.397067 43 H 10.990440 12.148136 12.253612 11.212484 9.951788 44 H 6.707925 7.877692 8.206725 7.445651 6.197817 45 H 5.310358 6.355920 6.568163 5.796788 4.631009 46 H 6.362809 7.338523 7.212652 6.061703 4.841998 47 H 6.749256 7.894680 8.044684 7.085018 5.784444 48 H 7.780738 8.868360 8.852768 7.736725 6.467181 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390003 2.373276 2.711019 2.385951 1.380404 32 H 5.139034 5.138070 5.713499 6.260381 6.255921 33 H 3.393444 4.306828 4.736410 4.447861 3.557555 34 H 3.181755 3.591552 4.973208 5.854978 5.614919 35 H 2.709641 3.938199 4.876654 4.949766 4.038842 36 H 7.234997 8.256653 9.528898 9.938486 9.113452 37 H 8.326197 9.154269 10.513619 11.135697 10.472670 38 H 10.034531 10.646543 12.028937 12.830328 12.335219 39 H 8.101308 8.173129 9.470037 10.584985 10.536378 40 H 5.845874 6.097975 7.446180 8.444970 8.270397 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898797 4.197545 5.176107 5.236882 4.263340 45 H 3.443766 4.433339 5.668864 6.124764 5.451778 46 H 3.360043 3.611773 4.716671 5.485281 5.324357 47 H 3.995972 4.611115 5.522661 5.913016 5.448153 48 H 2.664148 3.038908 3.795327 4.214935 3.949903 31 32 33 34 35 31 C 0.000000 32 H 5.718163 0.000000 33 H 2.931711 4.152732 0.000000 34 H 4.416221 5.387797 5.245910 0.000000 35 H 2.804194 7.004722 4.399329 3.488919 0.000000 36 H 7.763597 9.348418 8.016959 5.250813 5.199752 37 H 9.098589 9.414017 9.050771 5.696935 6.828777 38 H 10.984060 10.350208 10.832967 7.057760 8.936615 39 H 9.377562 8.349986 9.753024 4.964102 8.038101 40 H 7.067449 7.169712 7.724840 2.691320 5.585029 41 H 3.358316 5.064830 5.006069 3.154309 4.414029 42 H 3.376734 6.944024 5.221623 6.904316 5.947110 43 H 2.129375 6.934685 3.784781 6.532455 4.530395 44 H 2.971871 5.153341 2.541460 3.533681 2.451237 45 H 4.131009 4.682110 3.705329 2.395317 3.255528 46 H 4.353271 7.438468 6.391713 2.553100 3.054028 47 H 4.500957 8.579769 6.691607 3.837540 2.508617 48 H 3.199580 7.595498 5.774705 3.652755 2.478191 36 37 38 39 40 36 H 0.000000 37 H 2.263702 0.000000 38 H 4.686249 2.449370 0.000000 39 H 6.303974 4.943485 4.291451 0.000000 40 H 4.768680 4.285771 4.942301 2.466037 0.000000 41 H 8.176005 8.844870 10.138397 7.348752 5.423007 42 H 10.993689 12.213703 13.901005 11.567007 9.466491 43 H 9.610215 11.098936 13.062586 11.485920 9.182593 44 H 5.522603 6.719324 8.685094 7.983305 5.777368 45 H 4.826406 5.502888 7.206469 6.318657 4.272412 46 H 5.800077 6.802260 8.358607 6.287266 3.970742 47 H 5.429698 6.936723 8.818385 7.499600 5.132905 48 H 6.718218 8.072456 9.857068 7.990500 5.625078 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657502 6.246347 4.715465 0.000000 45 H 4.478290 7.181648 6.118512 1.767101 0.000000 46 H 3.371591 6.436953 6.187934 4.651611 4.331815 47 H 4.720296 6.816465 6.074750 4.766780 4.906348 48 H 3.315860 5.104036 4.705317 4.427656 4.776918 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389121 0.0704131 0.0657429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6405292347 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6006773946 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1665. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3458 3288. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1665. Iteration 1 A^-1*A deviation from orthogonality is 3.20D-15 for 2977 2429. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000193 0.000005637 0.000002191 2 9 0.000002891 0.000004273 0.000002005 3 9 -0.000002713 -0.000002401 -0.000001265 4 8 -0.000001058 -0.000001326 -0.000000660 5 7 0.000004645 -0.000001262 0.000000097 6 7 0.000004609 -0.000003706 -0.000000897 7 7 0.000007385 -0.000003129 -0.000000313 8 7 -0.000001434 0.000001294 0.000000201 9 7 -0.000003692 -0.000007377 -0.000003365 10 6 0.000006199 -0.000004608 -0.000000995 11 6 0.000006436 -0.000000884 0.000000466 12 6 0.000003099 0.000000556 0.000000603 13 6 0.000000243 0.000000796 0.000000333 14 6 -0.000001140 0.000003151 0.000001115 15 6 -0.000004002 0.000003396 0.000000817 16 6 -0.000000941 0.000003192 0.000001052 17 6 -0.000000337 0.000003996 0.000001495 18 6 -0.000001128 0.000001692 0.000000624 19 6 -0.000002986 -0.000006029 -0.000002454 20 6 -0.000001613 -0.000000268 -0.000000272 21 6 -0.000000882 -0.000000044 -0.000000118 22 6 -0.000001507 -0.000001855 -0.000000875 23 6 -0.000002747 -0.000003917 -0.000001928 24 6 -0.000003392 -0.000004168 -0.000002144 25 6 -0.000002905 -0.000002353 -0.000001272 26 6 0.000000156 0.000000848 0.000000354 27 6 -0.000001269 -0.000000849 -0.000000465 28 6 -0.000001335 -0.000000733 -0.000000434 29 6 -0.000000059 0.000001039 0.000000379 30 6 0.000001356 0.000002744 0.000001235 31 6 0.000001446 0.000002610 0.000001194 32 1 0.000006546 -0.000006667 -0.000001765 33 1 0.000006812 0.000000882 0.000001188 34 1 -0.000001321 -0.000001184 -0.000000623 35 1 -0.000000112 0.000004714 0.000001803 36 1 0.000000121 0.000004802 0.000001859 37 1 0.000000153 0.000001520 0.000000608 38 1 -0.000000795 -0.000001741 -0.000000742 39 1 -0.000004388 -0.000005800 -0.000002769 40 1 -0.000003486 -0.000002487 -0.000001405 41 1 -0.000002280 -0.000002248 -0.000001145 42 1 -0.000000171 0.000001063 0.000000382 43 1 0.000002418 0.000004151 0.000001896 44 1 0.000004061 0.000002348 0.000001405 45 1 0.000003121 0.000000070 0.000000408 46 1 -0.000005023 0.000001755 0.000000060 47 1 -0.000004967 0.000005021 0.000001314 48 1 -0.000004207 0.000003487 0.000000822 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007385 RMS 0.000002780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000233 RMS 0.000000043 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= -3.00D-11 DEPred=-1.35D-11 R= 2.22D+00 Trust test= 2.22D+00 RLast= 4.56D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-4.03531717D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18302829D-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 3.27146 -0.00000 0.00000 0.00000 0.00000 3.27146 R2 3.23498 -0.00000 0.00000 -0.00000 -0.00000 3.23498 R3 2.56207 -0.00000 0.00000 -0.00000 -0.00000 2.56207 R4 2.53989 0.00000 0.00000 0.00000 0.00000 2.53989 R5 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R6 1.83791 -0.00000 0.00000 -0.00000 -0.00000 1.83791 R7 2.54863 0.00000 0.00000 0.00000 0.00000 2.54863 R8 2.53712 0.00000 0.00000 -0.00000 -0.00000 2.53712 R9 2.72579 0.00000 0.00000 0.00000 0.00000 2.72579 R10 2.49241 0.00000 0.00000 0.00000 0.00000 2.49241 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49187 -0.00000 0.00000 0.00000 0.00000 2.49187 R13 2.45953 -0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19096 -0.00000 0.00000 -0.00000 -0.00000 2.19096 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92501 -0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05480 -0.00000 0.00000 -0.00000 -0.00000 2.05480 R21 2.94839 -0.00000 0.00000 -0.00000 -0.00000 2.94839 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 -0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05907 -0.00000 0.00000 0.00000 0.00000 2.05907 R26 2.05670 0.00000 0.00000 0.00000 0.00000 2.05670 R27 2.05669 -0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58397 0.00000 0.00000 0.00000 0.00000 2.58397 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69667 0.00000 0.00000 0.00000 0.00000 2.69667 R33 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R34 2.64236 0.00000 0.00000 0.00000 0.00000 2.64236 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64087 0.00000 0.00000 0.00000 0.00000 2.64087 R40 2.61221 0.00000 0.00000 0.00000 0.00000 2.61221 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62874 -0.00000 0.00000 -0.00000 -0.00000 2.62874 R44 2.62672 -0.00000 0.00000 -0.00000 -0.00000 2.62672 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85433 0.00000 0.00000 -0.00000 -0.00000 1.85433 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12737 -0.00000 0.00000 -0.00000 -0.00000 2.12737 A5 2.23743 0.00000 0.00000 0.00000 0.00000 2.23743 A6 1.78478 0.00000 0.00000 0.00000 0.00000 1.78478 A7 1.78531 0.00000 0.00000 -0.00000 -0.00000 1.78531 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01154 -0.00000 0.00000 -0.00000 -0.00000 2.01154 A10 2.12122 0.00000 0.00000 -0.00000 -0.00000 2.12122 A11 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13894 -0.00000 0.00000 0.00000 0.00000 2.13895 A14 2.21680 -0.00000 0.00000 -0.00000 -0.00000 2.21680 A15 1.97138 -0.00000 0.00000 -0.00000 -0.00000 1.97138 A16 1.87805 0.00000 0.00000 -0.00000 -0.00000 1.87805 A17 1.88557 0.00000 0.00000 0.00000 0.00000 1.88557 A18 1.93271 0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.89600 0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89845 -0.00000 0.00000 -0.00000 -0.00000 1.89845 A21 1.91363 -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 0.000237 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.782047D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902581 8.103119 6.706884 2 9 0 -1.698126 11.030788 3.033332 3 9 0 2.321026 9.169905 -0.074350 4 8 0 1.177338 8.315328 4.492177 5 7 0 1.079694 11.286604 4.980815 6 7 0 2.365417 11.070284 5.325851 7 7 0 2.158792 13.024900 4.211944 8 7 0 -0.480472 7.326299 6.511774 9 7 0 3.576967 4.015003 12.028691 10 6 0 2.968374 12.139992 4.844456 11 6 0 0.977458 12.448229 4.315451 12 6 0 0.046928 10.313776 5.240815 13 6 0 0.063491 9.133605 4.239441 14 6 0 -1.258097 8.319211 4.395842 15 6 0 -1.262426 7.089530 3.487060 16 6 0 -1.427851 7.895336 5.824284 17 6 0 -2.170529 7.374830 8.072251 18 6 0 -0.877191 7.027846 7.795469 19 6 0 2.820687 4.525163 11.313147 20 6 0 0.069109 6.385340 8.712506 21 6 0 -0.209326 6.270862 10.078621 22 6 0 0.686395 5.659955 10.934115 23 6 0 1.889791 5.153229 10.432610 24 6 0 2.181317 5.264787 9.070426 25 6 0 1.275673 5.875434 8.223238 26 6 0 0.192685 9.629688 2.811837 27 6 0 1.221280 9.171723 1.994928 28 6 0 1.317593 9.628080 0.693550 29 6 0 0.423874 10.533476 0.153340 30 6 0 -0.604501 11.000369 0.960169 31 6 0 -0.698082 10.542396 2.259022 32 1 0 4.029044 12.289351 4.960826 33 1 0 0.037773 12.824089 3.946432 34 1 0 0.992099 7.854237 5.328238 35 1 0 -2.085127 8.975007 4.125275 36 1 0 -2.727370 7.232171 8.981967 37 1 0 -1.127494 6.672740 10.482538 38 1 0 0.464553 5.578127 11.988067 39 1 0 3.110598 4.872184 8.684033 40 1 0 1.494844 5.956578 7.169186 41 1 0 1.937693 8.464911 2.381613 42 1 0 0.534334 10.864939 -0.868189 43 1 0 -1.329095 11.713555 0.596359 44 1 0 -0.907538 10.831506 5.209370 45 1 0 0.199113 9.920982 6.243255 46 1 0 -0.411959 6.452180 3.721620 47 1 0 -2.177919 6.518005 3.627584 48 1 0 -1.197613 7.387360 2.442088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849427 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647117 4.215477 4.784506 0.000000 5 N 5.382602 3.402119 5.619254 3.012770 0.000000 6 N 6.201864 4.665788 5.724996 3.113893 1.348677 7 N 7.487733 4.499047 5.767116 4.818906 2.185701 8 N 2.551103 5.225464 7.390826 2.793794 4.523491 9 N 9.328390 12.568386 13.214916 9.002781 10.430011 10 C 7.364312 5.127058 5.782312 4.237920 2.077012 11 C 6.297113 3.288117 5.641183 4.141504 1.342585 12 C 3.966858 2.903843 5.893297 2.414970 1.442428 13 C 3.993464 2.856098 4.868940 1.405030 2.493534 14 C 2.844634 3.066383 5.789336 2.437342 3.822680 15 C 3.752963 3.991142 5.463766 2.909517 5.033116 16 C 1.731180 4.206367 7.104400 2.955996 4.301154 17 C 1.711879 6.243388 9.474359 4.990960 5.951714 18 C 2.538392 6.274984 8.760769 4.097614 5.467056 19 C 8.171610 11.458541 12.308467 7.974433 9.425846 20 C 3.975452 7.546941 9.488613 4.771184 6.242530 21 C 4.688219 8.631889 10.857714 6.108276 7.266833 22 C 6.059643 9.846530 11.669536 6.985026 8.200954 23 C 6.749052 10.107827 11.256814 6.767215 8.246006 24 C 6.283986 9.205615 9.944667 5.592329 7.362118 25 C 4.971892 7.896599 8.988675 4.459100 6.311297 26 C 5.204082 2.363748 3.615427 2.349601 2.869951 27 C 6.352218 3.613493 2.343365 2.640378 3.661733 28 C 7.503037 4.066538 1.344051 4.021512 4.603036 29 C 7.740858 3.611725 2.347415 4.930862 4.929687 30 C 6.833738 2.344130 3.602713 4.781159 4.368528 31 C 5.531127 1.355791 4.055043 3.669335 3.335040 32 H 8.283759 6.172494 6.164517 4.913727 3.115215 33 H 6.209133 2.657635 5.893471 4.682454 2.125890 34 H 4.138977 4.753354 5.717079 0.972583 3.451018 35 H 2.844842 2.359734 6.090076 3.348652 4.011424 36 H 2.442386 7.132678 10.547891 6.047991 6.851378 37 H 4.410497 8.649212 11.383146 6.625313 7.511882 38 H 6.753078 10.704951 12.721999 8.011785 9.059067 39 H 7.106784 9.642751 9.787906 5.758853 7.680051 40 H 4.915150 7.283402 7.967237 3.582023 5.776720 41 H 6.501316 4.497515 2.583740 2.248332 3.931154 42 H 8.764803 4.498138 2.587584 5.970552 5.889488 43 H 7.269775 2.557575 4.499266 5.745220 5.020758 44 H 3.696869 2.323765 6.411103 3.345478 2.051449 45 H 3.624925 3.890346 6.706622 2.569305 2.057694 46 H 4.223813 4.805374 5.409679 2.567283 5.213660 47 H 3.538334 4.576959 6.401360 3.903286 5.931510 48 H 4.648410 3.724869 4.678755 3.271755 5.180286 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850044 6.687973 0.000000 9 N 9.806779 12.012119 7.606830 0.000000 10 C 1.318929 1.355934 6.151921 10.862738 0.000000 11 C 2.201379 1.318640 5.760518 11.720530 2.082932 12 C 2.440272 3.587302 3.289150 9.910145 3.467998 13 C 3.198418 4.419641 2.953937 9.960774 4.224069 14 C 4.643616 5.818286 2.463279 10.008219 5.715127 15 C 5.691116 6.889035 3.133115 10.287463 6.726765 16 C 4.971682 6.463442 1.301527 8.865656 6.189020 17 C 6.463274 8.097425 2.300812 7.744390 7.715812 18 C 5.740630 7.617316 1.376348 6.843750 7.044919 19 C 8.882207 11.095527 6.465075 1.159408 9.992567 20 C 6.220222 8.288883 2.455741 5.377792 7.515555 21 C 7.228595 9.254345 3.729593 4.819511 8.481801 22 C 7.971412 10.079581 4.867790 3.501339 9.180537 23 C 7.830502 10.036546 5.070832 2.586426 9.011419 24 C 6.910828 9.155584 4.228670 3.501590 8.108436 25 C 6.047219 8.245316 2.849239 4.820647 7.316153 26 C 3.621650 4.165734 4.410020 11.310546 4.258828 27 C 4.001078 4.543243 5.167538 11.524644 4.470209 28 C 4.963477 4.962368 6.510221 12.849002 5.124920 29 C 5.550912 5.068471 7.178685 13.908863 5.573325 30 C 5.280576 4.723193 6.658416 13.740168 5.399247 31 C 4.366822 4.258928 5.336341 12.503174 4.762320 32 H 2.094521 2.144691 6.882809 10.891461 1.077437 33 H 3.224369 2.146985 6.088945 12.467911 3.140519 34 H 3.496995 5.416922 1.961617 8.143546 4.744198 35 H 5.063489 5.866856 3.314896 10.914437 6.006016 36 H 7.350836 8.954519 3.340548 7.705671 8.581795 37 H 7.624319 9.511570 4.075873 5.620152 8.857480 38 H 8.840939 10.899218 5.825715 3.483120 10.017902 39 H 7.088662 9.347315 4.861808 3.484107 8.220925 40 H 5.505068 7.690727 2.492027 5.632028 6.768329 41 H 3.954676 4.918587 4.919572 10.749652 4.542480 42 H 6.462288 5.754307 8.247161 14.916728 6.339135 43 H 6.035836 5.192055 7.413522 14.629948 6.057757 44 H 3.283720 3.899771 3.763657 10.633844 4.107066 45 H 2.618282 4.195340 2.695611 8.930944 3.814375 46 H 5.622656 7.074590 2.924677 9.531988 6.711082 47 H 6.652012 7.841443 3.442850 10.486292 7.718281 48 H 5.880068 6.795565 4.132840 11.228196 6.761238 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439164 1.547847 0.000000 14 C 4.696058 2.528905 1.560221 0.000000 15 C 5.866768 3.896900 2.549975 1.529058 0.000000 16 C 5.365718 2.892104 2.503825 1.499645 2.477762 17 C 7.054272 4.644518 4.772270 3.903892 4.682950 18 C 6.703044 4.263518 4.238448 3.656526 4.326038 19 C 10.730341 8.836005 8.881282 8.881463 9.192139 20 C 7.544389 5.242684 5.249885 4.912730 5.438212 21 C 8.531263 6.309927 6.508897 6.131039 6.725170 22 C 9.485362 7.381099 7.567886 7.321318 7.829445 23 C 9.563944 7.548650 7.585124 7.508343 7.869333 24 C 8.698328 6.686840 6.541510 6.558263 6.809040 25 C 7.652540 5.486669 5.287315 5.200096 5.508843 26 C 3.289513 2.527678 1.516853 2.516185 3.004277 27 C 4.022408 3.635818 2.525820 3.555063 3.568022 28 C 4.602945 4.770995 3.793498 4.696199 4.572137 29 C 4.614749 5.106149 4.334252 5.072555 5.081148 30 C 3.982061 4.384029 3.832056 4.406773 4.702415 31 C 3.266273 3.081948 2.546909 3.134034 3.707943 32 H 3.123128 4.454047 5.119057 6.635893 7.563714 33 H 1.077244 2.824391 3.702187 4.709052 5.898025 34 H 4.704330 2.636347 1.919524 2.479706 3.009584 35 H 4.634530 2.753615 2.157486 1.089612 2.153875 36 H 7.918926 5.584733 5.822019 4.936898 5.688621 37 H 8.707472 6.489381 6.815465 6.306806 7.009182 38 H 10.311664 8.253859 8.534839 8.253663 8.805334 39 H 9.001736 7.131111 6.870150 7.025388 7.144823 40 H 7.110065 4.979985 4.552546 4.566416 4.737528 41 H 4.530851 3.894654 2.722372 3.780399 3.654374 42 H 5.438133 6.153152 5.413603 6.115845 6.037405 43 H 4.437520 5.042202 4.676269 5.095359 5.453641 44 H 2.639336 1.086296 2.183238 2.663897 4.134571 45 H 3.272496 1.087351 2.157227 2.846413 4.213055 46 H 6.183504 4.174980 2.772044 2.157853 1.088361 47 H 6.752565 4.686186 3.498521 2.163478 1.088354 48 H 5.818318 4.236233 2.805393 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715941 6.598200 5.684345 0.000000 20 C 3.586474 2.530809 1.466033 4.218385 0.000000 21 C 4.714138 3.015060 2.496367 3.708436 1.398893 22 C 5.964673 4.392388 3.763910 2.446757 2.417183 23 C 6.305756 5.195479 4.257333 1.427018 2.791368 24 C 5.521170 4.938340 3.753447 2.446556 2.417679 25 C 4.140534 3.761289 2.479085 3.709156 1.398279 26 C 3.835226 6.192021 5.722832 10.258403 6.734906 27 C 4.828150 7.187979 6.530396 10.534601 7.363238 28 C 6.071598 8.466957 7.874996 11.877495 8.739435 29 C 6.522904 8.911628 8.507900 12.899063 9.517994 30 C 5.829130 8.135029 7.910540 12.682443 9.047153 31 C 4.500065 6.781977 6.560213 11.426548 7.714736 32 H 7.059082 8.501070 7.732385 10.104193 8.038254 33 H 5.474212 7.182855 7.017740 11.440510 8.010863 34 H 2.470609 4.214458 3.203810 7.088413 3.803003 35 H 2.117625 4.259868 4.326762 9.774130 5.691203 36 H 3.478433 1.076107 2.207416 6.598729 2.934285 37 H 4.825379 2.718518 2.721964 4.570572 2.155799 38 H 6.851486 5.050289 4.634634 2.667511 3.396656 39 H 6.157526 5.876038 4.619403 2.667717 3.397221 40 H 3.756287 4.032608 2.677012 4.580307 2.144386 41 H 4.848019 7.102755 6.268857 9.801714 6.920724 42 H 7.580100 9.971390 9.579909 13.921390 10.586451 43 H 6.474547 8.684556 8.601586 13.555191 9.809011 44 H 3.044658 4.662600 4.599637 9.535497 5.744057 45 H 2.631690 3.929799 3.455146 7.854382 4.314494 46 H 2.745165 4.782451 4.140541 8.473173 5.014462 47 H 2.699098 4.526506 4.395804 9.382182 5.560860 48 H 3.427872 5.713621 5.374999 10.150596 6.475089 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421629 1.397490 0.000000 25 C 2.409155 2.782541 2.404172 1.382320 0.000000 26 C 8.015577 9.053945 8.999724 7.885237 6.674620 27 C 8.706763 9.619131 9.369615 8.139318 7.047008 28 C 10.083747 11.000618 10.733173 9.484535 8.413104 29 C 10.820445 11.834071 11.694416 10.505338 9.356611 30 C 10.279619 11.387100 11.407791 10.316684 9.085823 31 C 8.923621 10.050485 10.126587 9.085116 7.826118 32 H 8.965367 9.529027 9.243433 8.345502 7.704720 33 H 8.978284 10.028621 10.214821 9.380466 8.252713 34 H 5.149431 6.027784 5.844305 4.703558 3.518110 35 H 6.802452 8.064193 8.377854 7.511511 6.139677 36 H 2.909865 4.235155 5.267309 5.289011 4.294270 37 H 1.080595 2.125993 3.378670 3.863240 3.393426 38 H 2.140088 1.080150 2.152042 3.399719 3.862673 39 H 3.863039 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286584 9.087289 8.705635 7.418919 6.424036 42 H 11.895008 12.899975 12.734557 11.526071 10.397057 43 H 10.990454 12.148147 12.253609 11.212467 9.951771 44 H 6.707949 7.877706 8.206711 7.445612 6.197778 45 H 5.310389 6.355939 6.568147 5.796739 4.630958 46 H 6.362813 7.338534 7.212677 6.061741 4.842035 47 H 6.749245 7.894677 8.044703 7.085056 5.784481 48 H 7.780741 8.868367 8.852788 7.736754 6.467207 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390002 2.373276 2.711019 2.385951 1.380404 32 H 5.139028 5.138063 5.713491 6.260373 6.255915 33 H 3.393449 4.306835 4.736418 4.447868 3.557561 34 H 3.181755 3.591552 4.973208 5.854979 5.614919 35 H 2.709641 3.938198 4.876653 4.949766 4.038842 36 H 7.235006 8.256659 9.528902 9.938491 9.113459 37 H 8.326228 9.154298 10.513647 11.135724 10.472699 38 H 10.034553 10.646567 12.028962 12.830351 12.335239 39 H 8.101281 8.173107 9.470018 10.584963 10.536351 40 H 5.845840 6.097946 7.446154 8.444944 8.270368 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140641 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898797 4.197545 5.176106 5.236881 4.263339 45 H 3.443766 4.433340 5.668864 6.124764 5.451777 46 H 3.360038 3.611766 4.716662 5.485273 5.324351 47 H 3.995971 4.611111 5.522657 5.913012 5.448151 48 H 2.664147 3.038906 3.795322 4.214929 3.949899 31 32 33 34 35 31 C 0.000000 32 H 5.718157 0.000000 33 H 2.931716 4.152732 0.000000 34 H 4.416220 5.387789 5.245909 0.000000 35 H 2.804194 7.004721 4.399332 3.488920 0.000000 36 H 7.763607 9.348464 8.016993 5.250824 5.199751 37 H 9.098618 9.414112 9.050836 5.696965 6.828784 38 H 10.984080 10.350277 10.833005 7.057783 8.936619 39 H 9.377533 8.349860 9.752944 4.964075 8.038096 40 H 7.067416 7.169591 7.724759 2.691273 5.585025 41 H 3.358316 5.064823 5.006075 3.154310 4.414027 42 H 3.376734 6.944017 5.221630 6.904316 5.947109 43 H 2.129375 6.934679 3.784786 6.532454 4.530395 44 H 2.971870 5.153341 2.541459 3.533678 2.451238 45 H 4.131009 4.682111 3.705328 2.395313 3.255528 46 H 4.353266 7.438461 6.391715 2.553108 3.054027 47 H 4.500956 8.579764 6.691611 3.837545 2.508618 48 H 3.199577 7.595492 5.774708 3.652763 2.478189 36 37 38 39 40 36 H 0.000000 37 H 2.263688 0.000000 38 H 4.686243 2.449369 0.000000 39 H 6.303981 4.943485 4.291451 0.000000 40 H 4.768690 4.285772 4.942300 2.466036 0.000000 41 H 8.176010 8.844899 10.138423 7.348734 5.422980 42 H 10.993693 12.213730 13.901028 11.566987 9.466467 43 H 9.610224 11.098964 13.062605 11.485892 9.182564 44 H 5.522634 6.719376 8.685122 7.983246 5.777304 45 H 4.826443 5.502952 7.206505 6.318584 4.272326 46 H 5.800065 6.802253 8.358611 6.287315 3.970797 47 H 5.429672 6.936694 8.818373 7.499654 5.132965 48 H 6.718204 8.072450 9.857071 7.990537 5.625116 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657502 6.246346 4.715463 0.000000 45 H 4.478291 7.181648 6.118511 1.767101 0.000000 46 H 3.371582 6.436945 6.187929 4.651612 4.331817 47 H 4.720291 6.816460 6.074749 4.766782 4.906350 48 H 3.315858 5.104030 4.705312 4.427656 4.776919 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389119 0.0704133 0.0657427 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6402784658 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6004266305 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= -0.000012 -0.000014 0.000018 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 745. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1709 1591. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2403 1645. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000084 0.000005682 0.000002192 2 9 0.000002856 0.000004335 0.000001990 3 9 -0.000002728 -0.000002377 -0.000001259 4 8 -0.000001134 -0.000001296 -0.000000542 5 7 0.000004762 -0.000001284 -0.000000048 6 7 0.000004645 -0.000003623 -0.000000639 7 7 0.000007243 -0.000003091 -0.000000247 8 7 -0.000001411 0.000001225 0.000000410 9 7 -0.000003631 -0.000007444 -0.000003290 10 6 0.000006197 -0.000004827 -0.000001152 11 6 0.000006416 -0.000000740 0.000000466 12 6 0.000003102 0.000000480 0.000000578 13 6 0.000000396 0.000000828 0.000000317 14 6 -0.000001138 0.000003141 0.000001106 15 6 -0.000004015 0.000003391 0.000000828 16 6 -0.000000968 0.000003078 0.000001107 17 6 -0.000000221 0.000004034 0.000001538 18 6 -0.000001089 0.000001644 0.000000399 19 6 -0.000003274 -0.000005809 -0.000002755 20 6 -0.000001651 -0.000000222 -0.000000272 21 6 -0.000000860 -0.000000039 -0.000000160 22 6 -0.000001301 -0.000001883 -0.000000921 23 6 -0.000002687 -0.000003976 -0.000001814 24 6 -0.000003483 -0.000004221 -0.000002019 25 6 -0.000002871 -0.000002380 -0.000001247 26 6 0.000000153 0.000000870 0.000000310 27 6 -0.000001238 -0.000000849 -0.000000494 28 6 -0.000001344 -0.000000746 -0.000000431 29 6 -0.000000065 0.000001064 0.000000384 30 6 0.000001372 0.000002730 0.000001214 31 6 0.000001476 0.000002561 0.000001138 32 1 0.000006548 -0.000006646 -0.000001748 33 1 0.000006811 0.000000848 0.000001184 34 1 -0.000001333 -0.000001140 -0.000000679 35 1 -0.000000120 0.000004725 0.000001812 36 1 0.000000129 0.000004809 0.000001892 37 1 0.000000153 0.000001596 0.000000622 38 1 -0.000000788 -0.000001693 -0.000000752 39 1 -0.000004425 -0.000005835 -0.000002786 40 1 -0.000003515 -0.000002534 -0.000001388 41 1 -0.000002286 -0.000002221 -0.000001141 42 1 -0.000000167 0.000001060 0.000000392 43 1 0.000002407 0.000004150 0.000001897 44 1 0.000004052 0.000002317 0.000001409 45 1 0.000003144 0.000000065 0.000000416 46 1 -0.000005033 0.000001755 0.000000058 47 1 -0.000004971 0.000005017 0.000001314 48 1 -0.000004198 0.000003473 0.000000811 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007444 RMS 0.000002782 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 0.000000050 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= 8.78D-11 DEPred=-1.78D-11 R=-4.93D+00 Trust test=-4.93D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-6.09210975D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18302822D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005137 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 0.00000 0.00000 -0.00000 -0.00000 3.27146 R2 3.23498 0.00000 0.00000 0.00000 0.00000 3.23498 R3 2.56207 0.00000 0.00000 0.00000 0.00000 2.56207 R4 2.53989 -0.00000 0.00000 -0.00000 -0.00000 2.53989 R5 2.65512 -0.00000 0.00000 -0.00000 -0.00000 2.65512 R6 1.83791 -0.00000 0.00000 -0.00000 -0.00000 1.83791 R7 2.54863 0.00000 0.00000 0.00000 0.00000 2.54863 R8 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R9 2.72579 0.00000 0.00000 0.00000 0.00000 2.72579 R10 2.49241 -0.00000 0.00000 -0.00000 -0.00000 2.49241 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49187 -0.00000 0.00000 -0.00000 -0.00000 2.49187 R13 2.45953 0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19096 0.00000 0.00000 -0.00000 -0.00000 2.19096 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92501 -0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05480 0.00000 0.00000 0.00000 0.00000 2.05480 R21 2.94839 0.00000 0.00000 0.00000 0.00000 2.94839 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05907 -0.00000 0.00000 -0.00000 -0.00000 2.05907 R26 2.05670 -0.00000 0.00000 -0.00000 -0.00000 2.05670 R27 2.05669 0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58397 -0.00000 0.00000 -0.00000 -0.00000 2.58397 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69667 -0.00000 0.00000 -0.00000 -0.00000 2.69667 R33 2.64352 -0.00000 0.00000 -0.00000 -0.00000 2.64352 R34 2.64236 -0.00000 0.00000 0.00000 0.00000 2.64236 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64087 -0.00000 0.00000 0.00000 0.00000 2.64087 R40 2.61221 -0.00000 0.00000 -0.00000 -0.00000 2.61221 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62874 0.00000 0.00000 0.00000 0.00000 2.62874 R44 2.62672 0.00000 0.00000 0.00000 0.00000 2.62672 R45 2.61242 0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 -0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 -0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 -0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85433 -0.00000 0.00000 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-0.00917 D103 -0.00150 0.00000 0.00000 -0.00000 -0.00000 -0.00150 D104 3.13876 -0.00000 0.00000 -0.00000 -0.00000 3.13875 D105 0.02865 0.00000 0.00000 0.00000 0.00000 0.02865 D106 -3.13394 -0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11940 0.00000 0.00000 0.00000 0.00000 -3.11940 D108 0.00120 -0.00000 0.00000 -0.00000 -0.00000 0.00120 D109 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D110 -0.00129 -0.00000 0.00000 0.00000 0.00000 -0.00129 D111 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D112 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D113 -3.13827 0.00000 0.00000 0.00000 0.00000 -3.13827 D114 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D115 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D116 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D117 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D118 3.13423 -0.00000 0.00000 0.00000 0.00000 3.13423 D119 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12265 -0.00000 0.00000 -0.00000 -0.00000 3.12265 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000315 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-3.139404D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902560 8.103161 6.706895 2 9 0 -1.698136 11.030769 3.033316 3 9 0 2.321057 9.169923 -0.074335 4 8 0 1.177347 8.315343 4.492188 5 7 0 1.079665 11.286620 4.980819 6 7 0 2.365388 11.070321 5.325871 7 7 0 2.158746 13.024928 4.211952 8 7 0 -0.480471 7.326284 6.511768 9 7 0 3.576949 4.014946 12.028670 10 6 0 2.968335 12.140034 4.844475 11 6 0 0.977419 12.448242 4.315450 12 6 0 0.046911 10.313779 5.240814 13 6 0 0.063493 9.133607 4.239442 14 6 0 -1.258088 8.319199 4.395837 15 6 0 -1.262396 7.089513 3.487064 16 6 0 -1.427845 7.895333 5.824281 17 6 0 -2.170509 7.374874 8.072264 18 6 0 -0.877182 7.027857 7.795471 19 6 0 2.820674 4.525120 11.313130 20 6 0 0.069113 6.385339 8.712503 21 6 0 -0.209284 6.270934 10.078632 22 6 0 0.686432 5.660013 10.934122 23 6 0 1.889784 5.153200 10.432598 24 6 0 2.181272 5.264687 9.070400 25 6 0 1.275634 5.875349 8.223217 26 6 0 0.192691 9.629689 2.811837 27 6 0 1.221297 9.171734 1.994936 28 6 0 1.317613 9.628089 0.693558 29 6 0 0.423888 10.533474 0.153340 30 6 0 -0.604497 11.000357 0.960160 31 6 0 -0.698083 10.542385 2.259014 32 1 0 4.029001 12.289409 4.960856 33 1 0 0.037732 12.824085 3.946419 34 1 0 0.992103 7.854243 5.328243 35 1 0 -2.085123 8.974985 4.125260 36 1 0 -2.727342 7.232234 8.981988 37 1 0 -1.127415 6.672881 10.482562 38 1 0 0.464621 5.578241 11.988085 39 1 0 3.110520 4.872018 8.683993 40 1 0 1.494774 5.956439 7.169154 41 1 0 1.937715 8.464930 2.381627 42 1 0 0.534352 10.864936 -0.868189 43 1 0 -1.329097 11.713534 0.596345 44 1 0 -0.907562 10.831497 5.209364 45 1 0 0.199095 9.920988 6.243255 46 1 0 -0.411928 6.452170 3.721639 47 1 0 -2.177887 6.517982 3.627579 48 1 0 -1.197571 7.387336 2.442090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849403 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647106 4.215477 4.784507 0.000000 5 N 5.382552 3.402118 5.619256 3.012771 0.000000 6 N 6.201818 4.665790 5.725006 3.113899 1.348677 7 N 7.487680 4.499044 5.767118 4.818907 2.185700 8 N 2.551103 5.225471 7.390826 2.793797 4.523504 9 N 9.328388 12.568401 13.214908 9.002781 10.430047 10 C 7.364262 5.127058 5.782319 4.237924 2.077012 11 C 6.297061 3.288114 5.641183 4.141504 1.342585 12 C 3.966813 2.903844 5.893297 2.414969 1.442428 13 C 3.993447 2.856099 4.868941 1.405029 2.493534 14 C 2.844636 3.066385 5.789339 2.437343 3.822680 15 C 3.752990 3.991147 5.463772 2.909516 5.033117 16 C 1.731180 4.206365 7.104402 2.955996 4.301148 17 C 1.711879 6.243372 9.474357 4.990948 5.951674 18 C 2.538391 6.274981 8.760766 4.097608 5.467045 19 C 8.171608 11.458553 12.308459 7.974432 9.425877 20 C 3.975452 7.546944 9.488608 4.771180 6.242534 21 C 4.688219 8.631871 10.857693 6.108250 7.266787 22 C 6.059643 9.846518 11.669515 6.985004 8.200924 23 C 6.749050 10.107836 11.256806 6.767214 8.246031 24 C 6.283983 9.205645 9.944676 5.592351 7.362193 25 C 4.971889 7.896628 8.988686 4.459126 6.311370 26 C 5.204070 2.363748 3.615427 2.349602 2.869953 27 C 6.352212 3.613493 2.343365 2.640379 3.661735 28 C 7.503033 4.066538 1.344051 4.021513 4.603038 29 C 7.740851 3.611724 2.347415 4.930863 4.929689 30 C 6.833725 2.344130 3.602712 4.781160 4.368529 31 C 5.531111 1.355791 4.055043 3.669335 3.335041 32 H 8.283711 6.172494 6.164528 4.913733 3.115215 33 H 6.209080 2.657627 5.893465 4.682450 2.125889 34 H 4.138966 4.753356 5.717078 0.972583 3.451026 35 H 2.844841 2.359735 6.090076 3.348653 4.011425 36 H 2.442388 7.132659 10.547888 6.047977 6.851328 37 H 4.410498 8.649172 11.383112 6.625269 7.511788 38 H 6.753080 10.704927 12.721969 8.011752 9.059009 39 H 7.106780 9.642797 9.787929 5.758896 7.680169 40 H 4.915144 7.283451 7.967268 3.582086 5.776847 41 H 6.501314 4.497515 2.583741 2.248333 3.931155 42 H 8.764797 4.498138 2.587583 5.970553 5.889489 43 H 7.269760 2.557575 4.499266 5.745221 5.020758 44 H 3.696814 2.323769 6.411106 3.345477 2.051449 45 H 3.624875 3.890348 6.706621 2.569301 2.057693 46 H 4.223834 4.805381 5.409695 2.567285 5.213664 47 H 3.538380 4.576959 6.401364 3.903287 5.931511 48 H 4.648437 3.724878 4.678755 3.271748 5.180286 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850059 6.687986 0.000000 9 N 9.806820 12.012167 7.606828 0.000000 10 C 1.318929 1.355934 6.151936 10.862786 0.000000 11 C 2.201380 1.318640 5.760530 11.720571 2.082932 12 C 2.440272 3.587302 3.289161 9.910169 3.467998 13 C 3.198423 4.419640 2.953943 9.960780 4.224071 14 C 4.643620 5.818286 2.463277 10.008213 5.715129 15 C 5.691121 6.889037 3.133098 10.287433 6.726769 16 C 4.971678 6.463435 1.301527 8.865653 6.189015 17 C 6.463232 8.097381 2.300812 7.744388 7.715769 18 C 5.740619 7.617305 1.376347 6.843748 7.044908 19 C 8.882242 11.095568 6.465072 1.159408 9.992608 20 C 6.220226 8.288888 2.455740 5.377791 7.515560 21 C 7.228540 9.254293 3.729588 4.819511 8.481745 22 C 7.971374 10.079546 4.867785 3.501338 9.180498 23 C 7.830528 10.036577 5.070829 2.586426 9.011450 24 C 6.910918 9.155674 4.228671 3.501590 8.108533 25 C 6.047306 8.245399 2.849241 4.820646 7.316243 26 C 3.621657 4.165734 4.410023 11.310550 4.258832 27 C 4.001087 4.543245 5.167539 11.524642 4.470215 28 C 4.963485 4.962370 6.510221 12.848998 5.124926 29 C 5.550919 5.068472 7.178687 13.908863 5.573329 30 C 5.280581 4.723192 6.658419 13.740174 5.399250 31 C 4.366827 4.258927 5.336345 12.503182 4.762322 32 H 2.094521 2.144691 6.882824 10.891515 1.077437 33 H 3.224369 2.146985 6.088954 12.467949 3.140519 34 H 3.497009 5.416931 1.961618 8.143547 4.744210 35 H 5.063492 5.866855 3.314897 10.914437 6.006018 36 H 7.350782 8.954463 3.340548 7.705667 8.581739 37 H 7.624212 9.511462 4.075865 5.620152 8.857367 38 H 8.840868 10.899149 5.825710 3.483119 10.017827 39 H 7.088806 9.347458 4.861810 3.484106 8.221081 40 H 5.505220 7.690868 2.492032 5.632029 6.768483 41 H 3.954685 4.918589 4.919573 10.749646 4.542487 42 H 6.462295 5.754307 8.247162 14.916727 6.339139 43 H 6.035840 5.192053 7.413526 14.629956 6.057759 44 H 3.283720 3.899772 3.763666 10.633868 4.107066 45 H 2.618279 4.195339 2.695626 8.930972 3.814373 46 H 5.622665 7.074597 2.924652 9.531945 6.711090 47 H 6.652017 7.841443 3.442836 10.486260 7.718284 48 H 5.880071 6.795566 4.132825 11.228160 6.761240 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439163 1.547846 0.000000 14 C 4.696056 2.528904 1.560223 0.000000 15 C 5.866768 3.896899 2.549975 1.529057 0.000000 16 C 5.365711 2.892097 2.503823 1.499645 2.477762 17 C 7.054230 4.644483 4.772256 3.903893 4.682965 18 C 6.703034 4.263509 4.238443 3.656524 4.326033 19 C 10.730376 8.836026 8.881287 8.881457 9.192110 20 C 7.544394 5.242686 5.249884 4.912727 5.438198 21 C 8.531217 6.309891 6.508875 6.131031 6.725169 22 C 9.485333 7.381076 7.567869 7.321311 7.829437 23 C 9.563970 7.548667 7.585127 7.508337 7.869307 24 C 8.698406 6.686895 6.541536 6.558261 6.809000 25 C 7.652613 5.486724 5.287342 5.200095 5.508805 26 C 3.289512 2.527679 1.516853 2.516187 3.004281 27 C 4.022408 3.635818 2.525820 3.555065 3.568027 28 C 4.602944 4.770996 3.793498 4.696201 4.572143 29 C 4.614747 5.106151 4.334252 5.072557 5.081155 30 C 3.982059 4.384030 3.832056 4.406774 4.702422 31 C 3.266271 3.081949 2.546910 3.134035 3.707949 32 H 3.123128 4.454047 5.119060 6.635896 7.563720 33 H 1.077243 2.824390 3.702183 4.709047 5.898022 34 H 4.704337 2.636352 1.919525 2.479703 3.009572 35 H 4.634528 2.753616 2.157487 1.089612 2.153875 36 H 7.918874 5.584691 5.822003 4.936900 5.688640 37 H 8.707375 6.489306 6.815422 6.306795 7.009194 38 H 10.311605 8.253815 8.534811 8.253654 8.805333 39 H 9.001858 7.131195 6.870193 7.025388 7.144771 40 H 7.110189 4.980082 4.552601 4.566418 4.737471 41 H 4.530851 3.894654 2.722372 3.780401 3.654377 42 H 5.438132 6.153153 5.413603 6.115847 6.037412 43 H 4.437517 5.042203 4.676269 5.095360 5.453648 44 H 2.639337 1.086296 2.183238 2.663894 4.134570 45 H 3.272496 1.087351 2.157226 2.846412 4.213051 46 H 6.183508 4.174979 2.772048 2.157853 1.088361 47 H 6.752563 4.686185 3.498522 2.163478 1.088354 48 H 5.818318 4.236232 2.805391 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715939 6.598198 5.684343 0.000000 20 C 3.586473 2.530809 1.466033 4.218384 0.000000 21 C 4.714135 3.015063 2.496367 3.708436 1.398893 22 C 5.964670 4.392390 3.763910 2.446757 2.417182 23 C 6.305754 5.195477 4.257332 1.427018 2.791367 24 C 5.521169 4.938336 3.753446 2.446555 2.417678 25 C 4.140534 3.761284 2.479084 3.709155 1.398279 26 C 3.835225 6.192010 5.722828 10.258406 6.734904 27 C 4.828151 7.187973 6.530392 10.534598 7.363235 28 C 6.071599 8.466952 7.874993 11.877491 8.739432 29 C 6.522905 8.911622 8.507897 12.899063 9.517992 30 C 5.829130 8.135019 7.910536 12.682447 9.047152 31 C 4.500064 6.781965 6.560209 11.426555 7.714736 32 H 7.059078 8.501026 7.732374 10.104238 8.038259 33 H 5.474202 7.182815 7.017730 11.440543 8.010867 34 H 2.470606 4.214446 3.203803 7.088413 3.803000 35 H 2.117625 4.259869 4.326763 9.774130 5.691204 36 H 3.478433 1.076107 2.207416 6.598726 2.934283 37 H 4.825373 2.718524 2.721963 4.570572 2.155799 38 H 6.851483 5.050292 4.634634 2.667511 3.396655 39 H 6.157527 5.876033 4.619402 2.667716 3.397220 40 H 3.756287 4.032600 2.677010 4.580308 2.144386 41 H 4.848021 7.102751 6.268854 9.801707 6.920720 42 H 7.580101 9.971384 9.579906 13.921389 10.586449 43 H 6.474545 8.684545 8.601582 13.555198 9.809011 44 H 3.044647 4.662561 4.599625 9.535517 5.744057 45 H 2.631683 3.929757 3.455135 7.854406 4.314498 46 H 2.745162 4.782460 4.140529 8.473132 5.014439 47 H 2.699103 4.526537 4.395808 9.382153 5.560851 48 H 3.427872 5.713635 5.374994 10.150563 6.475073 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782773 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015555 9.053928 8.999726 7.885258 6.674643 27 C 8.706741 9.619111 9.369611 8.139334 7.047026 28 C 10.083726 11.000599 10.733169 9.484549 8.413120 29 C 10.820425 11.834053 11.694415 10.505355 9.356629 30 C 10.279600 11.387084 11.407793 10.316705 9.085845 31 C 8.923601 10.050470 10.126591 9.085140 7.826142 32 H 8.965307 9.528985 9.243467 8.345608 7.704816 33 H 8.978243 10.028595 10.214846 9.380535 8.252777 34 H 5.149407 6.027765 5.844305 4.703580 3.518136 35 H 6.802449 8.064190 8.377854 7.511514 6.139680 36 H 2.909871 4.235158 5.267305 5.289003 4.294262 37 H 1.080596 2.125994 3.378671 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399720 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286562 9.087267 8.705629 7.418932 6.424052 42 H 11.894988 12.899957 12.734555 11.526087 10.397073 43 H 10.990435 12.148132 12.253614 11.212490 9.951794 44 H 6.707913 7.877684 8.206727 7.445661 6.197826 45 H 5.310347 6.355913 6.568167 5.796802 4.631023 46 H 6.362804 7.338516 7.212639 6.061686 4.841982 47 H 6.749260 7.894682 8.044678 7.085006 5.784433 48 H 7.780736 8.868355 8.852759 7.736712 6.467169 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390003 2.373276 2.711019 2.385951 1.380404 32 H 5.139033 5.138071 5.713500 6.260380 6.255919 33 H 3.393443 4.306830 4.736412 4.447861 3.557553 34 H 3.181755 3.591552 4.973208 5.854978 5.614919 35 H 2.709641 3.938198 4.876653 4.949765 4.038842 36 H 7.234994 8.256651 9.528896 9.938484 9.113448 37 H 8.326188 9.154261 10.513611 11.135688 10.472660 38 H 10.034525 10.646538 12.028932 12.830323 12.335213 39 H 8.101319 8.173139 9.470047 10.584995 10.536389 40 H 5.845887 6.097987 7.446190 8.444981 8.270408 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898799 4.197547 5.176109 5.236884 4.263343 45 H 3.443766 4.433339 5.668864 6.124765 5.451779 46 H 3.360049 3.611780 4.716678 5.485289 5.324364 47 H 3.995972 4.611114 5.522660 5.913015 5.448153 48 H 2.664148 3.038904 3.795324 4.214936 3.949908 31 32 33 34 35 31 C 0.000000 32 H 5.718161 0.000000 33 H 2.931709 4.152732 0.000000 34 H 4.416221 5.387803 5.245912 0.000000 35 H 2.804193 7.004723 4.399327 3.488918 0.000000 36 H 7.763593 9.348406 8.016943 5.250811 5.199753 37 H 9.098578 9.413992 9.050748 5.696927 6.828775 38 H 10.984054 10.350194 10.832953 7.057755 8.936614 39 H 9.377573 8.350033 9.753051 4.964113 8.038102 40 H 7.067461 7.169756 7.724866 2.691336 5.585031 41 H 3.358316 5.064833 5.006070 3.154309 4.414027 42 H 3.376734 6.944023 5.221624 6.904316 5.947108 43 H 2.129375 6.934681 3.784778 6.532455 4.530394 44 H 2.971874 5.153341 2.541460 3.533681 2.451238 45 H 4.131010 4.682109 3.705329 2.395317 3.255531 46 H 4.353277 7.438472 6.391715 2.553094 3.054028 47 H 4.500957 8.579770 6.691604 3.837537 2.508616 48 H 3.199584 7.595495 5.774705 3.652746 2.478193 36 37 38 39 40 36 H 0.000000 37 H 2.263706 0.000000 38 H 4.686250 2.449371 0.000000 39 H 6.303971 4.943486 4.291451 0.000000 40 H 4.768677 4.285771 4.942301 2.466037 0.000000 41 H 8.176005 8.844863 10.138392 7.348762 5.423019 42 H 10.993687 12.213695 13.900999 11.567017 9.466501 43 H 9.610210 11.098925 13.062580 11.485931 9.182604 44 H 5.522588 6.719303 8.685081 7.983321 5.777386 45 H 4.826395 5.502867 7.206457 6.318678 4.272437 46 H 5.800079 6.802258 8.358601 6.287247 3.970720 47 H 5.429710 6.936733 8.818391 7.499584 5.132886 48 H 6.718223 8.072457 9.857065 7.990484 5.625062 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517424 0.000000 44 H 4.657503 6.246350 4.715467 0.000000 45 H 4.478289 7.181649 6.118512 1.767102 0.000000 46 H 3.371595 6.436961 6.187941 4.651611 4.331812 47 H 4.720295 6.816464 6.074750 4.766779 4.906349 48 H 3.315853 5.104038 4.705323 4.427658 4.776916 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389123 0.0704131 0.0657429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6405634568 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6007116147 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= 0.000011 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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 225. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2237 256. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 225. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2271 2076. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000051 0.000005618 0.000002232 2 9 0.000002919 0.000004188 0.000002027 3 9 -0.000002788 -0.000002378 -0.000001184 4 8 -0.000000973 -0.000001334 -0.000000771 5 7 0.000004941 -0.000001497 0.000000472 6 7 0.000004103 -0.000003632 -0.000001331 7 7 0.000007840 -0.000002878 -0.000000345 8 7 -0.000001508 0.000001308 0.000000161 9 7 -0.000003605 -0.000007413 -0.000003304 10 6 0.000006166 -0.000004569 -0.000000839 11 6 0.000006235 -0.000001333 0.000000486 12 6 0.000003313 0.000000927 0.000000638 13 6 0.000000096 0.000000615 0.000000436 14 6 -0.000001149 0.000003194 0.000000994 15 6 -0.000004021 0.000003353 0.000000781 16 6 -0.000000638 0.000003134 0.000001271 17 6 -0.000000472 0.000004000 0.000001529 18 6 -0.000001039 0.000001858 0.000000295 19 6 -0.000003370 -0.000005795 -0.000002765 20 6 -0.000001539 -0.000000330 -0.000000263 21 6 -0.000000948 -0.000000060 0.000000026 22 6 -0.000001304 -0.000001984 -0.000000886 23 6 -0.000002508 -0.000004048 -0.000001850 24 6 -0.000003384 -0.000004187 -0.000001853 25 6 -0.000002852 -0.000002338 -0.000001329 26 6 0.000000171 0.000000783 0.000000465 27 6 -0.000001194 -0.000000873 -0.000000552 28 6 -0.000001236 -0.000000735 -0.000000548 29 6 -0.000000081 0.000001000 0.000000445 30 6 0.000001389 0.000002757 0.000001142 31 6 0.000001262 0.000002798 0.000001229 32 1 0.000006558 -0.000006661 -0.000001776 33 1 0.000006690 0.000000998 0.000001115 34 1 -0.000001323 -0.000001225 -0.000000539 35 1 -0.000000112 0.000004771 0.000001781 36 1 0.000000096 0.000004813 0.000001843 37 1 0.000000134 0.000001484 0.000000588 38 1 -0.000000824 -0.000001735 -0.000000779 39 1 -0.000004444 -0.000005759 -0.000002777 40 1 -0.000003506 -0.000002463 -0.000001401 41 1 -0.000002269 -0.000002280 -0.000001127 42 1 -0.000000173 0.000001063 0.000000390 43 1 0.000002441 0.000004135 0.000001907 44 1 0.000004011 0.000002356 0.000001387 45 1 0.000003050 0.000000053 0.000000377 46 1 -0.000005004 0.000001759 0.000000065 47 1 -0.000004975 0.000005024 0.000001328 48 1 -0.000004223 0.000003517 0.000000812 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007840 RMS 0.000002783 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 0.000000095 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= -4.91D-11 DEPred=-3.14D-11 R= 1.56D+00 Trust test= 1.56D+00 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-1.84681353D-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: 0.37212 0.62788 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003252 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 0.00000 0.00000 0.00000 0.00000 3.27146 R2 3.23498 -0.00000 -0.00000 -0.00000 -0.00000 3.23498 R3 2.56207 -0.00000 -0.00000 0.00000 -0.00000 2.56207 R4 2.53989 -0.00000 0.00000 -0.00000 -0.00000 2.53989 R5 2.65512 0.00000 0.00000 -0.00000 0.00000 2.65512 R6 1.83791 0.00000 0.00000 0.00000 0.00000 1.83791 R7 2.54863 -0.00000 -0.00000 -0.00000 -0.00000 2.54863 R8 2.53712 0.00000 -0.00000 0.00000 -0.00000 2.53712 R9 2.72579 -0.00000 -0.00000 -0.00000 -0.00000 2.72579 R10 2.49241 0.00000 0.00000 -0.00000 0.00000 2.49241 R11 2.56234 -0.00000 -0.00000 -0.00000 -0.00000 2.56234 R12 2.49187 0.00000 0.00000 0.00000 0.00000 2.49187 R13 2.45953 -0.00000 -0.00000 -0.00000 -0.00000 2.45953 R14 2.60092 -0.00000 0.00000 -0.00000 0.00000 2.60092 R15 2.19096 0.00000 0.00000 0.00000 0.00000 2.19096 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 -0.00000 0.00000 0.00000 2.05280 R20 2.05480 -0.00000 -0.00000 -0.00000 -0.00000 2.05480 R21 2.94839 -0.00000 -0.00000 0.00000 -0.00000 2.94839 R22 2.86644 -0.00000 -0.00000 0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05907 0.00000 0.00000 0.00000 0.00000 2.05907 R26 2.05670 0.00000 0.00000 0.00000 0.00000 2.05670 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 -0.00000 0.00000 -0.00000 2.05700 R29 2.58397 0.00000 0.00000 0.00000 0.00000 2.58397 R30 2.03355 -0.00000 -0.00000 0.00000 -0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69667 -0.00000 0.00000 -0.00000 -0.00000 2.69667 R33 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R34 2.64236 0.00000 -0.00000 0.00000 -0.00000 2.64236 R35 2.60987 0.00000 -0.00000 0.00000 -0.00000 2.60987 R36 2.04203 -0.00000 -0.00000 0.00000 -0.00000 2.04203 R37 2.64321 -0.00000 0.00000 -0.00000 0.00000 2.64321 R38 2.04119 -0.00000 -0.00000 -0.00000 -0.00000 2.04119 R39 2.64087 -0.00000 -0.00000 -0.00000 -0.00000 2.64087 R40 2.61221 0.00000 0.00000 -0.00000 0.00000 2.61221 R41 2.04143 -0.00000 -0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 -0.00000 -0.00000 -0.00000 2.04024 R43 2.62874 0.00000 -0.00000 0.00000 0.00000 2.62874 R44 2.62672 0.00000 -0.00000 0.00000 0.00000 2.62672 R45 2.61242 -0.00000 0.00000 -0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 0.00000 -0.00000 0.00000 -0.00000 2.61186 R48 2.62292 0.00000 0.00000 -0.00000 0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 0.00000 2.04020 R50 2.60859 0.00000 -0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 -0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 -0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85433 0.00000 -0.00000 -0.00000 -0.00000 1.85433 A3 1.91575 -0.00000 -0.00000 -0.00000 -0.00000 1.91575 A4 2.12737 -0.00000 -0.00000 0.00000 -0.00000 2.12737 A5 2.23743 0.00000 0.00000 -0.00000 0.00000 2.23743 A6 1.78478 0.00000 0.00000 0.00000 0.00000 1.78478 A7 1.78531 -0.00000 -0.00000 -0.00000 -0.00000 1.78531 A8 1.95806 -0.00000 0.00000 -0.00000 0.00000 1.95806 A9 2.01154 -0.00000 -0.00000 0.00000 -0.00000 2.01154 A10 2.12122 0.00000 -0.00000 0.00000 -0.00000 2.12122 A11 2.15040 0.00000 0.00000 -0.00000 0.00000 2.15040 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13894 0.00000 0.00000 -0.00000 0.00000 2.13894 A14 2.21680 -0.00000 -0.00000 0.00000 -0.00000 2.21680 A15 1.97138 -0.00000 -0.00000 -0.00000 -0.00000 1.97138 A16 1.87805 0.00000 -0.00000 0.00000 -0.00000 1.87805 A17 1.88557 0.00000 0.00000 0.00000 0.00000 1.88557 A18 1.93271 0.00000 -0.00000 0.00000 -0.00000 1.93271 A19 1.89600 0.00000 0.00000 -0.00000 0.00000 1.89600 A20 1.89846 -0.00000 -0.00000 -0.00000 -0.00000 1.89845 A21 1.91363 -0.00000 0.00000 -0.00000 0.00000 1.91363 A22 1.92781 -0.00000 -0.00000 0.00000 -0.00000 1.92781 A23 1.86737 0.00000 -0.00000 -0.00000 -0.00000 1.86737 A24 1.90082 0.00000 0.00000 0.00000 0.00000 1.90082 A25 1.93953 -0.00000 -0.00000 0.00000 -0.00000 1.93953 A26 1.91474 -0.00000 -0.00000 -0.00000 -0.00000 1.91474 A27 1.94185 -0.00000 0.00000 -0.00000 -0.00000 1.94185 A28 1.91654 0.00000 0.00000 -0.00000 0.00000 1.91655 A29 1.87955 0.00000 0.00000 -0.00000 0.00000 1.87956 A30 1.91611 -0.00000 -0.00000 -0.00000 -0.00000 1.91611 A31 1.91165 0.00000 -0.00000 -0.00000 -0.00000 1.91165 A32 1.89729 0.00000 -0.00000 0.00000 -0.00000 1.89729 A33 1.91840 -0.00000 -0.00000 -0.00000 -0.00000 1.91840 A34 1.92619 -0.00000 0.00000 -0.00000 0.00000 1.92619 A35 1.92875 -0.00000 -0.00000 0.00000 -0.00000 1.92875 A36 1.89860 0.00000 0.00000 -0.00000 0.00000 1.89860 A37 1.89715 0.00000 0.00000 0.00000 0.00000 1.89715 A38 1.89412 0.00000 -0.00000 -0.00000 -0.00000 1.89412 A39 1.98586 0.00000 -0.00000 0.00000 -0.00000 1.98586 A40 2.15092 -0.00000 -0.00000 -0.00000 -0.00000 2.15092 A41 2.14637 -0.00000 0.00000 -0.00000 0.00000 2.14637 A42 1.92942 -0.00000 0.00000 -0.00000 0.00000 1.92942 A43 2.10526 -0.00000 -0.00000 0.00000 -0.00000 2.10526 A44 2.24838 0.00000 0.00000 -0.00000 0.00000 2.24839 A45 1.98931 0.00000 -0.00000 0.00000 -0.00000 1.98930 A46 2.08563 -0.00000 0.00000 0.00000 0.00000 2.08563 A47 2.20822 0.00000 0.00000 -0.00000 0.00000 2.20822 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.09200 -0.00000 0.00000 -0.00000 0.00000 2.09200 A50 2.07558 -0.00000 -0.00000 0.00000 -0.00000 2.07558 A51 2.10834 -0.00000 0.00000 -0.00000 0.00000 2.10834 A52 2.09869 0.00000 0.00000 -0.00000 0.00000 2.09869 A53 2.07607 0.00000 -0.00000 0.00000 -0.00000 2.07607 A54 2.08995 0.00000 0.00000 0.00000 0.00000 2.08995 A55 2.09985 -0.00000 -0.00000 -0.00000 -0.00000 2.09985 A56 2.09336 0.00000 -0.00000 0.00000 -0.00000 2.09336 A57 2.09376 -0.00000 0.00000 -0.00000 0.00000 2.09376 A58 2.09498 0.00000 0.00000 -0.00000 0.00000 2.09498 A59 2.09444 0.00000 -0.00000 0.00000 -0.00000 2.09444 A60 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A61 2.09333 -0.00000 0.00000 0.00000 0.00000 2.09333 A62 2.10009 -0.00000 -0.00000 -0.00000 -0.00000 2.10009 A63 2.10828 -0.00000 0.00000 -0.00000 0.00000 2.10828 A64 2.08217 -0.00000 0.00000 -0.00000 0.00000 2.08217 A65 2.09272 0.00000 -0.00000 0.00000 -0.00000 2.09272 A66 2.10367 -0.00000 -0.00000 -0.00000 -0.00000 2.10367 A67 2.13468 -0.00000 -0.00000 0.00000 -0.00000 2.13468 A68 2.04482 0.00000 0.00000 -0.00000 0.00000 2.04482 A69 2.08939 -0.00000 -0.00000 0.00000 -0.00000 2.08939 A70 2.09042 -0.00000 0.00000 -0.00000 0.00000 2.09042 A71 2.10338 0.00000 -0.00000 0.00000 -0.00000 2.10338 A72 2.06839 -0.00000 -0.00000 0.00000 -0.00000 2.06839 A73 2.07459 0.00000 0.00000 0.00000 0.00000 2.07459 A74 2.14020 -0.00000 -0.00000 -0.00000 -0.00000 2.14020 A75 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 A76 2.09992 -0.00000 0.00000 -0.00000 -0.00000 2.09992 A77 2.12063 -0.00000 -0.00000 -0.00000 -0.00000 2.12063 A78 2.07782 0.00000 -0.00000 0.00000 -0.00000 2.07782 A79 2.12174 -0.00000 -0.00000 0.00000 -0.00000 2.12174 A80 2.08362 -0.00000 0.00000 -0.00000 0.00000 2.08362 A81 2.07383 -0.00000 -0.00000 0.00000 -0.00000 2.07383 A82 2.05767 0.00000 0.00000 0.00000 0.00000 2.05767 A83 2.15150 -0.00000 -0.00000 -0.00000 -0.00000 2.15150 A84 3.14146 0.00000 0.00000 -0.00000 0.00000 3.14146 A85 3.14147 -0.00000 -0.00000 -0.00000 -0.00000 3.14147 D1 0.00054 -0.00000 -0.00000 0.00000 -0.00000 0.00054 D2 3.13292 -0.00000 -0.00001 0.00000 -0.00001 3.13292 D3 0.00533 0.00000 0.00000 -0.00000 0.00000 0.00533 D4 -3.12095 0.00000 -0.00000 -0.00000 -0.00000 -3.12095 D5 1.24345 0.00000 -0.00001 0.00000 -0.00001 1.24345 D6 -0.85139 -0.00000 -0.00001 0.00000 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D97 0.00095 0.00000 0.00000 -0.00000 0.00000 0.00095 D98 -3.13370 -0.00000 0.00000 -0.00000 -0.00000 -3.13370 D99 3.14001 0.00000 0.00000 0.00000 0.00000 3.14001 D100 0.00536 -0.00000 0.00000 0.00000 0.00000 0.00536 D101 3.13376 -0.00000 -0.00000 0.00000 -0.00000 3.13376 D102 -0.00917 -0.00000 0.00000 -0.00000 0.00000 -0.00917 D103 -0.00150 -0.00000 0.00000 0.00000 0.00000 -0.00150 D104 3.13875 0.00000 0.00000 -0.00000 0.00000 3.13876 D105 0.02865 -0.00000 -0.00000 0.00000 -0.00000 0.02865 D106 -3.13394 0.00000 0.00000 -0.00000 0.00000 -3.13394 D107 -3.11940 -0.00000 -0.00000 0.00000 -0.00000 -3.11940 D108 0.00120 -0.00000 0.00000 -0.00000 0.00000 0.00120 D109 3.14133 0.00000 0.00000 -0.00000 0.00000 3.14133 D110 -0.00129 0.00000 -0.00000 0.00000 -0.00000 -0.00129 D111 0.00109 -0.00000 -0.00000 0.00000 -0.00000 0.00109 D112 -3.14153 -0.00000 -0.00000 0.00000 -0.00000 -3.14153 D113 -3.13827 -0.00000 -0.00000 0.00000 -0.00000 -3.13827 D114 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D115 0.00435 0.00000 0.00000 -0.00000 0.00000 0.00435 D116 -3.14157 0.00000 0.00000 -0.00000 0.00000 -3.14157 D117 -0.00453 -0.00000 -0.00000 0.00000 -0.00000 -0.00453 D118 3.13423 0.00000 -0.00000 -0.00000 -0.00000 3.13423 D119 3.14144 -0.00000 -0.00000 0.00000 -0.00000 3.14144 D120 -0.00298 -0.00000 0.00000 -0.00000 0.00000 -0.00298 D121 3.12265 0.00000 0.00000 -0.00000 0.00000 3.12265 D122 0.00187 0.00000 -0.00000 0.00000 0.00000 0.00187 D123 -0.01617 0.00000 0.00000 -0.00000 0.00000 -0.01617 D124 -3.13695 -0.00000 -0.00000 0.00000 -0.00000 -3.13695 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=-5.471294D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902573 8.103134 6.706888 2 9 0 -1.698130 11.030781 3.033326 3 9 0 2.321038 9.169911 -0.074344 4 8 0 1.177341 8.315334 4.492181 5 7 0 1.079683 11.286610 4.980817 6 7 0 2.365406 11.070297 5.325860 7 7 0 2.158776 13.024909 4.211948 8 7 0 -0.480472 7.326293 6.511771 9 7 0 3.576961 4.014984 12.028683 10 6 0 2.968360 12.140006 4.844466 11 6 0 0.977445 12.448233 4.315451 12 6 0 0.046921 10.313777 5.240815 13 6 0 0.063491 9.133606 4.239441 14 6 0 -1.258094 8.319207 4.395840 15 6 0 -1.262416 7.089524 3.487061 16 6 0 -1.427850 7.895334 5.824283 17 6 0 -2.170522 7.374845 8.072255 18 6 0 -0.877188 7.027850 7.795469 19 6 0 2.820683 4.525149 11.313140 20 6 0 0.069111 6.385340 8.712505 21 6 0 -0.209310 6.270889 10.078625 22 6 0 0.686409 5.659978 10.934117 23 6 0 1.889789 5.153219 10.432605 24 6 0 2.181301 5.264750 9.070416 25 6 0 1.275658 5.875403 8.223230 26 6 0 0.192687 9.629688 2.811837 27 6 0 1.221286 9.171727 1.994931 28 6 0 1.317601 9.628083 0.693553 29 6 0 0.423879 10.533475 0.153340 30 6 0 -0.604499 11.000365 0.960165 31 6 0 -0.698083 10.542392 2.259018 32 1 0 4.029028 12.289371 4.960840 33 1 0 0.037759 12.824087 3.946427 34 1 0 0.992099 7.854239 5.328240 35 1 0 -2.085126 8.974999 4.125269 36 1 0 -2.727360 7.232193 8.981974 37 1 0 -1.127464 6.672793 10.482546 38 1 0 0.464579 5.578170 11.988073 39 1 0 3.110570 4.872123 8.684018 40 1 0 1.494818 5.956526 7.169174 41 1 0 1.937701 8.464918 2.381618 42 1 0 0.534341 10.864938 -0.868189 43 1 0 -1.329096 11.713548 0.596353 44 1 0 -0.907547 10.831503 5.209368 45 1 0 0.199105 9.920984 6.243255 46 1 0 -0.411948 6.452177 3.721627 47 1 0 -2.177908 6.517997 3.627582 48 1 0 -1.197598 7.387352 2.442088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849419 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647113 4.215477 4.784506 0.000000 5 N 5.382584 3.402119 5.619255 3.012770 0.000000 6 N 6.201847 4.665790 5.725001 3.113895 1.348676 7 N 7.487714 4.499047 5.767117 4.818905 2.185701 8 N 2.551103 5.225467 7.390826 2.793795 4.523495 9 N 9.328389 12.568391 13.214912 9.002780 10.430022 10 C 7.364294 5.127059 5.782316 4.237921 2.077012 11 C 6.297095 3.288117 5.641182 4.141503 1.342585 12 C 3.966842 2.903843 5.893297 2.414969 1.442428 13 C 3.993458 2.856099 4.868940 1.405029 2.493534 14 C 2.844634 3.066384 5.789337 2.437343 3.822680 15 C 3.752973 3.991144 5.463768 2.909517 5.033117 16 C 1.731180 4.206367 7.104400 2.955996 4.301152 17 C 1.711879 6.243383 9.474358 4.990955 5.951699 18 C 2.538391 6.274984 8.760767 4.097611 5.467051 19 C 8.171609 11.458545 12.308463 7.974431 9.425855 20 C 3.975452 7.546942 9.488610 4.771182 6.242531 21 C 4.688219 8.631883 10.857705 6.108266 7.266815 22 C 6.059643 9.846525 11.669527 6.985018 8.200941 23 C 6.749051 10.107830 11.256810 6.767214 8.246013 24 C 6.283985 9.205626 9.944669 5.592337 7.362144 25 C 4.971891 7.896610 8.988678 4.459109 6.311323 26 C 5.204078 2.363748 3.615427 2.349602 2.869952 27 C 6.352216 3.613493 2.343365 2.640378 3.661734 28 C 7.503036 4.066538 1.344051 4.021512 4.603037 29 C 7.740855 3.611725 2.347415 4.930862 4.929688 30 C 6.833734 2.344130 3.602713 4.781159 4.368529 31 C 5.531122 1.355791 4.055043 3.669335 3.335041 32 H 8.283741 6.172495 6.164523 4.913729 3.115215 33 H 6.209115 2.657633 5.893467 4.682451 2.125890 34 H 4.138973 4.753355 5.717078 0.972583 3.451021 35 H 2.844842 2.359735 6.090076 3.348653 4.011425 36 H 2.442387 7.132672 10.547890 6.047985 6.851360 37 H 4.410497 8.649197 11.383133 6.625296 7.511846 38 H 6.753079 10.704942 12.721987 8.011772 9.059043 39 H 7.106783 9.642768 9.787913 5.758868 7.680093 40 H 4.915148 7.283421 7.967248 3.582046 5.776766 41 H 6.501315 4.497515 2.583741 2.248332 3.931154 42 H 8.764801 4.498138 2.587584 5.970553 5.889489 43 H 7.269770 2.557575 4.499266 5.745220 5.020759 44 H 3.696850 2.323766 6.411104 3.345478 2.051449 45 H 3.624906 3.890347 6.706622 2.569304 2.057693 46 H 4.223821 4.805377 5.409685 2.567284 5.213662 47 H 3.538351 4.576959 6.401361 3.903287 5.931510 48 H 4.648420 3.724872 4.678754 3.271753 5.180286 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850048 6.687977 0.000000 9 N 9.806791 12.012134 7.606829 0.000000 10 C 1.318929 1.355934 6.151925 10.862752 0.000000 11 C 2.201379 1.318640 5.760522 11.720543 2.082932 12 C 2.440272 3.587302 3.289154 9.910153 3.467998 13 C 3.198420 4.419640 2.953939 9.960776 4.224070 14 C 4.643618 5.818286 2.463278 10.008216 5.715128 15 C 5.691118 6.889036 3.133109 10.287452 6.726766 16 C 4.971680 6.463440 1.301527 8.865654 6.189018 17 C 6.463257 8.097408 2.300812 7.744389 7.715795 18 C 5.740624 7.617311 1.376348 6.843749 7.044914 19 C 8.882216 11.095539 6.465073 1.159408 9.992578 20 C 6.220221 8.288884 2.455740 5.377792 7.515554 21 C 7.228572 9.254324 3.729591 4.819511 8.481777 22 C 7.971395 10.079566 4.867788 3.501338 9.180519 23 C 7.830508 10.036555 5.070831 2.586425 9.011427 24 C 6.910858 9.155615 4.228671 3.501590 8.108469 25 C 6.047249 8.245345 2.849240 4.820646 7.316184 26 C 3.621653 4.165734 4.410021 11.310547 4.258831 27 C 4.001083 4.543244 5.167538 11.524642 4.470212 28 C 4.963481 4.962369 6.510221 12.848999 5.124924 29 C 5.550916 5.068472 7.178685 13.908862 5.573328 30 C 5.280579 4.723194 6.658417 13.740169 5.399250 31 C 4.366825 4.258928 5.336343 12.503176 4.762322 32 H 2.094521 2.144691 6.882813 10.891476 1.077437 33 H 3.224369 2.146985 6.088949 12.467924 3.140519 34 H 3.497000 5.416925 1.961617 8.143545 4.744201 35 H 5.063490 5.866856 3.314896 10.914437 6.006017 36 H 7.350815 8.954498 3.340548 7.705669 8.581774 37 H 7.624277 9.511528 4.075870 5.620152 8.857435 38 H 8.840909 10.899190 5.825713 3.483120 10.017871 39 H 7.088713 9.347365 4.861809 3.484106 8.220980 40 H 5.505123 7.690778 2.492029 5.632028 6.768384 41 H 3.954680 4.918588 4.919572 10.749649 4.542483 42 H 6.462292 5.754308 8.247161 14.916726 6.339138 43 H 6.035839 5.192056 7.413524 14.629950 6.057760 44 H 3.283720 3.899772 3.763661 10.633852 4.107066 45 H 2.618281 4.195340 2.695616 8.930953 3.814374 46 H 5.622659 7.074592 2.924668 9.531972 6.711085 47 H 6.652014 7.841443 3.442845 10.486281 7.718282 48 H 5.880070 6.795565 4.132835 11.228183 6.761239 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439164 1.547847 0.000000 14 C 4.696057 2.528905 1.560222 0.000000 15 C 5.866768 3.896899 2.549975 1.529058 0.000000 16 C 5.365716 2.892102 2.503824 1.499645 2.477762 17 C 7.054257 4.644505 4.772265 3.903892 4.682955 18 C 6.703040 4.263515 4.238446 3.656525 4.326036 19 C 10.730352 8.836012 8.881283 8.881461 9.192129 20 C 7.544390 5.242684 5.249885 4.912729 5.438207 21 C 8.531245 6.309913 6.508889 6.131036 6.725170 22 C 9.485350 7.381090 7.567880 7.321316 7.829442 23 C 9.563952 7.548656 7.585125 7.508341 7.869323 24 C 8.698355 6.686860 6.541519 6.558262 6.809026 25 C 7.652566 5.486689 5.287325 5.200095 5.508830 26 C 3.289513 2.527679 1.516853 2.516186 3.004278 27 C 4.022407 3.635818 2.525820 3.555064 3.568024 28 C 4.602945 4.770995 3.793498 4.696199 4.572139 29 C 4.614748 5.106150 4.334252 5.072556 5.081150 30 C 3.982061 4.384029 3.832056 4.406773 4.702418 31 C 3.266273 3.081948 2.546910 3.134034 3.707945 32 H 3.123128 4.454047 5.119058 6.635894 7.563716 33 H 1.077244 2.824390 3.702185 4.709050 5.898024 34 H 4.704332 2.636349 1.919525 2.479705 3.009579 35 H 4.634530 2.753615 2.157486 1.089612 2.153875 36 H 7.918907 5.584718 5.822013 4.936899 5.688628 37 H 8.707435 6.489353 6.815448 6.306801 7.009186 38 H 10.311640 8.253842 8.534828 8.253659 8.805334 39 H 9.001780 7.131142 6.870166 7.025388 7.144804 40 H 7.110110 4.980021 4.552566 4.566417 4.737507 41 H 4.530850 3.894654 2.722372 3.780400 3.654375 42 H 5.438133 6.153153 5.413603 6.115846 6.037407 43 H 4.437520 5.042202 4.676269 5.095359 5.453644 44 H 2.639337 1.086296 2.183238 2.663896 4.134571 45 H 3.272496 1.087351 2.157227 2.846412 4.213053 46 H 6.183505 4.174980 2.772045 2.157853 1.088361 47 H 6.752564 4.686186 3.498521 2.163478 1.088354 48 H 5.818317 4.236232 2.805392 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715940 6.598199 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714137 3.015061 2.496367 3.708435 1.398893 22 C 5.964672 4.392389 3.763910 2.446757 2.417182 23 C 6.305755 5.195478 4.257333 1.427017 2.791368 24 C 5.521170 4.938339 3.753447 2.446555 2.417678 25 C 4.140534 3.761287 2.479085 3.709155 1.398279 26 C 3.835225 6.192017 5.722830 10.258403 6.734905 27 C 4.828150 7.187977 6.530394 10.534599 7.363236 28 C 6.071599 8.466955 7.874994 11.877493 8.739434 29 C 6.522905 8.911626 8.507898 12.899062 9.517993 30 C 5.829131 8.135026 7.910538 12.682444 9.047153 31 C 4.500065 6.781973 6.560212 11.426550 7.714736 32 H 7.059080 8.501052 7.732379 10.104205 8.038253 33 H 5.474209 7.182841 7.017737 11.440520 8.010864 34 H 2.470607 4.214453 3.203807 7.088412 3.803001 35 H 2.117625 4.259869 4.326762 9.774130 5.691203 36 H 3.478433 1.076107 2.207416 6.598727 2.934284 37 H 4.825376 2.718520 2.721964 4.570572 2.155799 38 H 6.851485 5.050290 4.634634 2.667511 3.396655 39 H 6.157527 5.876036 4.619403 2.667716 3.397221 40 H 3.756287 4.032605 2.677012 4.580307 2.144386 41 H 4.848020 7.102753 6.268855 9.801710 6.920722 42 H 7.580100 9.971388 9.579908 13.921389 10.586450 43 H 6.474547 8.684552 8.601585 13.555193 9.809011 44 H 3.044655 4.662587 4.599633 9.535504 5.744057 45 H 2.631687 3.929783 3.455141 7.854390 4.314495 46 H 2.745164 4.782454 4.140536 8.473158 5.014454 47 H 2.699100 4.526518 4.395806 9.382172 5.560857 48 H 3.427872 5.713626 5.374997 10.150584 6.475083 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421629 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015569 9.053938 8.999724 7.885244 6.674628 27 C 8.706754 9.619123 9.369612 8.139323 7.047014 28 C 10.083739 11.000610 10.733170 9.484539 8.413109 29 C 10.820437 11.834064 11.694415 10.505343 9.356617 30 C 10.279612 11.387093 11.407791 10.316691 9.085831 31 C 8.923614 10.050479 10.126588 9.085125 7.826127 32 H 8.965342 9.529008 9.243441 8.345538 7.704752 33 H 8.978269 10.028611 10.214829 9.380491 8.252736 34 H 5.149421 6.027776 5.844305 4.703566 3.518119 35 H 6.802451 8.064191 8.377854 7.511512 6.139678 36 H 2.909867 4.235156 5.267307 5.289008 4.294267 37 H 1.080595 2.125993 3.378670 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399719 3.862673 39 H 3.863039 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286575 9.087280 8.705632 7.418923 6.424041 42 H 11.895000 12.899968 12.734556 11.526077 10.397062 43 H 10.990447 12.148141 12.253611 11.212475 9.951780 44 H 6.707936 7.877698 8.206717 7.445630 6.197796 45 H 5.310372 6.355928 6.568154 5.796762 4.630982 46 H 6.362810 7.338527 7.212663 6.061721 4.842015 47 H 6.749252 7.894680 8.044695 7.085038 5.784464 48 H 7.780739 8.868363 8.852777 7.736739 6.467193 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390003 2.373277 2.711019 2.385951 1.380404 32 H 5.139031 5.138067 5.713496 6.260378 6.255918 33 H 3.393447 4.306832 4.736415 4.447864 3.557558 34 H 3.181755 3.591552 4.973208 5.854978 5.614919 35 H 2.709641 3.938198 4.876653 4.949766 4.038842 36 H 7.235002 8.256656 9.528900 9.938489 9.113456 37 H 8.326212 9.154284 10.513633 11.135710 10.472684 38 H 10.034542 10.646555 12.028950 12.830340 12.335229 39 H 8.101294 8.173118 9.470028 10.584974 10.536365 40 H 5.845857 6.097960 7.446167 8.444957 8.270383 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898797 4.197545 5.176107 5.236882 4.263340 45 H 3.443766 4.433339 5.668864 6.124765 5.451778 46 H 3.360042 3.611770 4.716668 5.485278 5.324356 47 H 3.995971 4.611112 5.522657 5.913013 5.448151 48 H 2.664147 3.038905 3.795323 4.214931 3.949902 31 32 33 34 35 31 C 0.000000 32 H 5.718160 0.000000 33 H 2.931713 4.152732 0.000000 34 H 4.416221 5.387793 5.245909 0.000000 35 H 2.804194 7.004722 4.399331 3.488919 0.000000 36 H 7.763602 9.348441 8.016976 5.250819 5.199752 37 H 9.098603 9.414064 9.050803 5.696950 6.828780 38 H 10.984070 10.350242 10.832985 7.057772 8.936617 39 H 9.377548 8.349920 9.752982 4.964088 8.038099 40 H 7.067433 7.169650 7.724798 2.691296 5.585027 41 H 3.358316 5.064827 5.006072 3.154309 4.414027 42 H 3.376734 6.944021 5.221627 6.904316 5.947109 43 H 2.129375 6.934682 3.784783 6.532454 4.530395 44 H 2.971872 5.153341 2.541460 3.533679 2.451238 45 H 4.131009 4.682110 3.705329 2.395314 3.255528 46 H 4.353270 7.438464 6.391715 2.553103 3.054028 47 H 4.500956 8.579766 6.691608 3.837542 2.508617 48 H 3.199579 7.595493 5.774706 3.652756 2.478191 36 37 38 39 40 36 H 0.000000 37 H 2.263694 0.000000 38 H 4.686246 2.449370 0.000000 39 H 6.303977 4.943485 4.291451 0.000000 40 H 4.768685 4.285772 4.942301 2.466036 0.000000 41 H 8.176007 8.844885 10.138411 7.348743 5.422994 42 H 10.993691 12.213717 13.901016 11.566998 9.466479 43 H 9.610219 11.098950 13.062596 11.485906 9.182579 44 H 5.522618 6.719349 8.685107 7.983274 5.777335 45 H 4.826425 5.502920 7.206486 6.318619 4.272367 46 H 5.800070 6.802255 8.358608 6.287290 3.970769 47 H 5.429686 6.936709 8.818380 7.499629 5.132937 48 H 6.718211 8.072452 9.857069 7.990517 5.625096 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657502 6.246347 4.715465 0.000000 45 H 4.478291 7.181649 6.118512 1.767101 0.000000 46 H 3.371587 6.436951 6.187933 4.651612 4.331815 47 H 4.720292 6.816461 6.074749 4.766781 4.906349 48 H 3.315856 5.104032 4.705316 4.427656 4.776918 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389120 0.0704132 0.0657428 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6404036255 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6005517884 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= -0.000006 -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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 251. Iteration 1 A*A^-1 deviation from orthogonality is 3.83D-15 for 1301 829. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 251. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 1301 829. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000151 0.000005667 0.000002152 2 9 0.000002872 0.000004276 0.000001999 3 9 -0.000002689 -0.000002400 -0.000001281 4 8 -0.000001084 -0.000001319 -0.000000632 5 7 0.000004662 -0.000001110 0.000000008 6 7 0.000004719 -0.000003754 -0.000000795 7 7 0.000007172 -0.000003108 -0.000000295 8 7 -0.000001459 0.000001207 0.000000367 9 7 -0.000003563 -0.000007482 -0.000003239 10 6 0.000006249 -0.000004723 -0.000000992 11 6 0.000006385 -0.000000825 0.000000385 12 6 0.000003053 0.000000490 0.000000607 13 6 0.000000292 0.000000809 0.000000275 14 6 -0.000001122 0.000003154 0.000001083 15 6 -0.000004025 0.000003368 0.000000792 16 6 -0.000000997 0.000003216 0.000000992 17 6 -0.000000171 0.000003990 0.000001505 18 6 -0.000001088 0.000001651 0.000000645 19 6 -0.000003353 -0.000005768 -0.000002803 20 6 -0.000001675 -0.000000213 -0.000000330 21 6 -0.000000832 -0.000000041 -0.000000145 22 6 -0.000001325 -0.000001888 -0.000000912 23 6 -0.000002649 -0.000003999 -0.000001801 24 6 -0.000003440 -0.000004227 -0.000001992 25 6 -0.000002924 -0.000002362 -0.000001231 26 6 0.000000139 0.000000888 0.000000307 27 6 -0.000001315 -0.000000811 -0.000000435 28 6 -0.000001364 -0.000000721 -0.000000399 29 6 -0.000000060 0.000001039 0.000000379 30 6 0.000001349 0.000002731 0.000001261 31 6 0.000001547 0.000002533 0.000001190 32 1 0.000006560 -0.000006656 -0.000001750 33 1 0.000006900 0.000000844 0.000001216 34 1 -0.000001308 -0.000001178 -0.000000618 35 1 -0.000000108 0.000004724 0.000001821 36 1 0.000000120 0.000004819 0.000001871 37 1 0.000000155 0.000001573 0.000000619 38 1 -0.000000789 -0.000001685 -0.000000777 39 1 -0.000004440 -0.000005834 -0.000002793 40 1 -0.000003504 -0.000002533 -0.000001419 41 1 -0.000002278 -0.000002236 -0.000001149 42 1 -0.000000171 0.000001064 0.000000382 43 1 0.000002408 0.000004153 0.000001885 44 1 0.000004075 0.000002335 0.000001402 45 1 0.000003125 0.000000079 0.000000422 46 1 -0.000005025 0.000001760 0.000000057 47 1 -0.000004964 0.000005021 0.000001319 48 1 -0.000004209 0.000003483 0.000000843 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007482 RMS 0.000002782 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 0.000000044 Search for a local minimum. Step number 230 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 230 DE= -2.27D-11 DEPred=-5.47D-11 R= 4.16D-01 Trust test= 4.16D-01 RLast= 8.71D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-4.33972421D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66522 0.33478 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001118 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 -0.00000 -0.00000 -0.00000 -0.00000 3.27146 R2 3.23498 0.00000 0.00000 0.00000 0.00000 3.23498 R3 2.56207 0.00000 0.00000 -0.00000 0.00000 2.56207 R4 2.53989 0.00000 0.00000 -0.00000 -0.00000 2.53989 R5 2.65512 -0.00000 -0.00000 0.00000 -0.00000 2.65512 R6 1.83791 -0.00000 -0.00000 0.00000 0.00000 1.83791 R7 2.54863 0.00000 0.00000 -0.00000 0.00000 2.54863 R8 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R9 2.72579 0.00000 0.00000 -0.00000 -0.00000 2.72579 R10 2.49241 -0.00000 -0.00000 -0.00000 -0.00000 2.49241 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49187 -0.00000 -0.00000 0.00000 -0.00000 2.49187 R13 2.45953 0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60092 0.00000 -0.00000 0.00000 -0.00000 2.60092 R15 2.19096 0.00000 -0.00000 0.00000 0.00000 2.19096 R16 2.03606 0.00000 -0.00000 0.00000 0.00000 2.03606 R17 2.03570 -0.00000 -0.00000 -0.00000 -0.00000 2.03570 R18 2.92501 0.00000 -0.00000 0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 -0.00000 0.00000 -0.00000 2.05280 R20 2.05480 0.00000 0.00000 -0.00000 0.00000 2.05480 R21 2.94839 0.00000 0.00000 -0.00000 0.00000 2.94839 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 -0.00000 0.00000 -0.00000 2.88950 R24 2.83392 -0.00000 -0.00000 -0.00000 -0.00000 2.83392 R25 2.05907 -0.00000 -0.00000 -0.00000 -0.00000 2.05907 R26 2.05670 0.00000 -0.00000 0.00000 0.00000 2.05670 R27 2.05669 -0.00000 -0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58397 -0.00000 -0.00000 0.00000 -0.00000 2.58397 R30 2.03355 0.00000 0.00000 -0.00000 0.00000 2.03355 R31 2.77040 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-9.757328D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902569 8.103144 6.706891 2 9 0 -1.698133 11.030776 3.033321 3 9 0 2.321045 9.169915 -0.074340 4 8 0 1.177343 8.315338 4.492184 5 7 0 1.079677 11.286614 4.980818 6 7 0 2.365399 11.070306 5.325865 7 7 0 2.158767 13.024915 4.211949 8 7 0 -0.480472 7.326291 6.511770 9 7 0 3.576958 4.014970 12.028677 10 6 0 2.968352 12.140016 4.844471 11 6 0 0.977437 12.448236 4.315449 12 6 0 0.046917 10.313779 5.240814 13 6 0 0.063491 9.133607 4.239442 14 6 0 -1.258092 8.319205 4.395839 15 6 0 -1.262409 7.089521 3.487062 16 6 0 -1.427848 7.895334 5.824283 17 6 0 -2.170518 7.374855 8.072258 18 6 0 -0.877186 7.027853 7.795470 19 6 0 2.820680 4.525138 11.313135 20 6 0 0.069112 6.385340 8.712504 21 6 0 -0.209301 6.270904 10.078627 22 6 0 0.686417 5.659989 10.934118 23 6 0 1.889787 5.153212 10.432602 24 6 0 2.181291 5.264729 9.070409 25 6 0 1.275650 5.875385 8.223225 26 6 0 0.192688 9.629688 2.811837 27 6 0 1.221290 9.171729 1.994934 28 6 0 1.317605 9.628085 0.693555 29 6 0 0.423882 10.533474 0.153340 30 6 0 -0.604499 11.000361 0.960163 31 6 0 -0.698083 10.542389 2.259016 32 1 0 4.029019 12.289384 4.960849 33 1 0 0.037752 12.824087 3.946421 34 1 0 0.992100 7.854241 5.328242 35 1 0 -2.085126 8.974994 4.125266 36 1 0 -2.727354 7.232207 8.981979 37 1 0 -1.127447 6.672822 10.482552 38 1 0 0.464594 5.578193 11.988077 39 1 0 3.110553 4.872088 8.684008 40 1 0 1.494803 5.956497 7.169167 41 1 0 1.937706 8.464922 2.381623 42 1 0 0.534345 10.864935 -0.868189 43 1 0 -1.329097 11.713541 0.596349 44 1 0 -0.907553 10.831503 5.209365 45 1 0 0.199099 9.920988 6.243255 46 1 0 -0.411941 6.452175 3.721631 47 1 0 -2.177900 6.517992 3.627582 48 1 0 -1.197589 7.387347 2.442089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849414 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647110 4.215477 4.784506 0.000000 5 N 5.382573 3.402120 5.619255 3.012770 0.000000 6 N 6.201836 4.665792 5.725003 3.113896 1.348676 7 N 7.487703 4.499048 5.767117 4.818905 2.185701 8 N 2.551103 5.225468 7.390825 2.793795 4.523499 9 N 9.328389 12.568395 13.214908 9.002780 10.430030 10 C 7.364282 5.127061 5.782318 4.237922 2.077012 11 C 6.297084 3.288118 5.641181 4.141503 1.342585 12 C 3.966832 2.903844 5.893297 2.414969 1.442428 13 C 3.993454 2.856098 4.868940 1.405029 2.493534 14 C 2.844635 3.066384 5.789338 2.437343 3.822680 15 C 3.752979 3.991144 5.463769 2.909517 5.033117 16 C 1.731180 4.206366 7.104401 2.955996 4.301150 17 C 1.711879 6.243380 9.474357 4.990953 5.951691 18 C 2.538391 6.274983 8.760766 4.097610 5.467049 19 C 8.171609 11.458548 12.308459 7.974431 9.425863 20 C 3.975452 7.546943 9.488608 4.771181 6.242533 21 C 4.688219 8.631880 10.857700 6.108260 7.266806 22 C 6.059643 9.846524 11.669522 6.985013 8.200936 23 C 6.749051 10.107833 11.256807 6.767213 8.246020 24 C 6.283984 9.205633 9.944669 5.592341 7.362161 25 C 4.971890 7.896616 8.988679 4.459114 6.311340 26 C 5.204075 2.363748 3.615427 2.349602 2.869953 27 C 6.352214 3.613493 2.343365 2.640378 3.661734 28 C 7.503035 4.066538 1.344051 4.021512 4.603037 29 C 7.740854 3.611725 2.347415 4.930862 4.929689 30 C 6.833731 2.344130 3.602713 4.781159 4.368530 31 C 5.531118 1.355791 4.055043 3.669335 3.335042 32 H 8.283730 6.172497 6.164526 4.913730 3.115215 33 H 6.209105 2.657632 5.893464 4.682450 2.125890 34 H 4.138970 4.753356 5.717078 0.972583 3.451022 35 H 2.844842 2.359734 6.090076 3.348653 4.011425 36 H 2.442387 7.132668 10.547889 6.047982 6.851349 37 H 4.410498 8.649190 11.383125 6.625287 7.511828 38 H 6.753079 10.704938 12.721980 8.011765 9.059033 39 H 7.106782 9.642778 9.787916 5.758877 7.680119 40 H 4.915146 7.283431 7.967253 3.582059 5.776793 41 H 6.501314 4.497515 2.583741 2.248332 3.931154 42 H 8.764800 4.498138 2.587584 5.970552 5.889489 43 H 7.269767 2.557575 4.499266 5.745220 5.020759 44 H 3.696839 2.323766 6.411104 3.345478 2.051449 45 H 3.624894 3.890347 6.706622 2.569303 2.057693 46 H 4.223826 4.805377 5.409687 2.567284 5.213662 47 H 3.538361 4.576959 6.401362 3.903287 5.931511 48 H 4.648425 3.724873 4.678755 3.271752 5.180286 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850051 6.687981 0.000000 9 N 9.806800 12.012144 7.606828 0.000000 10 C 1.318929 1.355934 6.151928 10.862762 0.000000 11 C 2.201379 1.318640 5.760525 11.720553 2.082932 12 C 2.440272 3.587302 3.289157 9.910160 3.467998 13 C 3.198421 4.419640 2.953940 9.960777 4.224071 14 C 4.643618 5.818286 2.463278 10.008215 5.715129 15 C 5.691119 6.889036 3.133105 10.287445 6.726767 16 C 4.971678 6.463438 1.301527 8.865654 6.189017 17 C 6.463247 8.097399 2.300812 7.744388 7.715786 18 C 5.740621 7.617309 1.376348 6.843749 7.044911 19 C 8.882224 11.095548 6.465073 1.159408 9.992587 20 C 6.220222 8.288885 2.455740 5.377791 7.515555 21 C 7.228560 9.254314 3.729590 4.819511 8.481766 22 C 7.971387 10.079560 4.867787 3.501338 9.180511 23 C 7.830514 10.036562 5.070830 2.586425 9.011433 24 C 6.910878 9.155635 4.228671 3.501589 8.108489 25 C 6.047268 8.245363 2.849240 4.820646 7.316203 26 C 3.621655 4.165735 4.410022 11.310547 4.258832 27 C 4.001085 4.543244 5.167538 11.524641 4.470214 28 C 4.963484 4.962369 6.510220 12.848997 5.124926 29 C 5.550918 5.068473 7.178685 13.908861 5.573331 30 C 5.280582 4.723195 6.658417 13.740170 5.399252 31 C 4.366827 4.258929 5.336343 12.503177 4.762324 32 H 2.094521 2.144691 6.882816 10.891486 1.077437 33 H 3.224369 2.146985 6.088952 12.467934 3.140519 34 H 3.497002 5.416926 1.961617 8.143545 4.744204 35 H 5.063490 5.866856 3.314897 10.914437 6.006018 36 H 7.350803 8.954487 3.340548 7.705669 8.581761 37 H 7.624255 9.511507 4.075869 5.620152 8.857412 38 H 8.840895 10.899177 5.825712 3.483119 10.017855 39 H 7.088743 9.347396 4.861809 3.484106 8.221013 40 H 5.505155 7.690807 2.492030 5.632028 6.768416 41 H 3.954682 4.918587 4.919572 10.749645 4.542485 42 H 6.462294 5.754309 8.247161 14.916725 6.339141 43 H 6.035841 5.192057 7.413524 14.629952 6.057762 44 H 3.283720 3.899772 3.763664 10.633860 4.107066 45 H 2.618280 4.195339 2.695620 8.930961 3.814373 46 H 5.622660 7.074593 2.924663 9.531962 6.711086 47 H 6.652015 7.841443 3.442841 10.486272 7.718283 48 H 5.880071 6.795565 4.132831 11.228174 6.761240 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439163 1.547847 0.000000 14 C 4.696057 2.528905 1.560222 0.000000 15 C 5.866768 3.896899 2.549975 1.529057 0.000000 16 C 5.365714 2.892100 2.503824 1.499645 2.477762 17 C 7.054249 4.644498 4.772262 3.903892 4.682958 18 C 6.703039 4.263514 4.238445 3.656525 4.326035 19 C 10.730360 8.836018 8.881284 8.881459 9.192121 20 C 7.544392 5.242686 5.249885 4.912729 5.438204 21 C 8.531237 6.309907 6.508884 6.131035 6.725169 22 C 9.485345 7.381087 7.567876 7.321314 7.829440 23 C 9.563959 7.548661 7.585125 7.508339 7.869317 24 C 8.698373 6.686873 6.541525 6.558261 6.809016 25 C 7.652582 5.486702 5.287331 5.200095 5.508821 26 C 3.289512 2.527679 1.516853 2.516186 3.004278 27 C 4.022406 3.635818 2.525820 3.555064 3.568025 28 C 4.602944 4.770995 3.793498 4.696200 4.572140 29 C 4.614748 5.106150 4.334252 5.072556 5.081151 30 C 3.982061 4.384029 3.832056 4.406773 4.702418 31 C 3.266273 3.081949 2.546910 3.134034 3.707946 32 H 3.123128 4.454047 5.119059 6.635895 7.563718 33 H 1.077244 2.824390 3.702184 4.709050 5.898023 34 H 4.704333 2.636350 1.919525 2.479704 3.009577 35 H 4.634530 2.753615 2.157486 1.089612 2.153875 36 H 7.918897 5.584709 5.822010 4.936899 5.688632 37 H 8.707417 6.489339 6.815440 6.306799 7.009189 38 H 10.311630 8.253834 8.534822 8.253658 8.805333 39 H 9.001806 7.131161 6.870175 7.025387 7.144792 40 H 7.110137 4.980042 4.552578 4.566417 4.737494 41 H 4.530849 3.894654 2.722372 3.780400 3.654376 42 H 5.438132 6.153152 5.413603 6.115846 6.037408 43 H 4.437520 5.042202 4.676269 5.095359 5.453644 44 H 2.639337 1.086296 2.183238 2.663896 4.134571 45 H 3.272496 1.087351 2.157227 2.846412 4.213052 46 H 6.183505 4.174979 2.772046 2.157853 1.088361 47 H 6.752564 4.686186 3.498521 2.163478 1.088354 48 H 5.818317 4.236232 2.805392 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715939 6.598199 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714136 3.015062 2.496367 3.708435 1.398893 22 C 5.964672 4.392390 3.763910 2.446757 2.417182 23 C 6.305755 5.195478 4.257333 1.427017 2.791368 24 C 5.521170 4.938338 3.753446 2.446555 2.417678 25 C 4.140534 3.761286 2.479084 3.709155 1.398279 26 C 3.835225 6.192014 5.722829 10.258404 6.734904 27 C 4.828150 7.187975 6.530393 10.534597 7.363235 28 C 6.071599 8.466954 7.874993 11.877490 8.739432 29 C 6.522904 8.911625 8.507897 12.899061 9.517992 30 C 5.829130 8.135024 7.910538 12.682444 9.047152 31 C 4.500065 6.781970 6.560211 11.426551 7.714736 32 H 7.059078 8.501042 7.732376 10.104213 8.038253 33 H 5.474207 7.182834 7.017736 11.440529 8.010867 34 H 2.470607 4.214450 3.203805 7.088412 3.803000 35 H 2.117625 4.259869 4.326763 9.774130 5.691204 36 H 3.478433 1.076107 2.207416 6.598727 2.934284 37 H 4.825375 2.718522 2.721964 4.570572 2.155799 38 H 6.851484 5.050291 4.634634 2.667511 3.396655 39 H 6.157527 5.876035 4.619403 2.667716 3.397220 40 H 3.756287 4.032603 2.677011 4.580307 2.144386 41 H 4.848020 7.102752 6.268854 9.801707 6.920720 42 H 7.580100 9.971386 9.579907 13.921387 10.586449 43 H 6.474546 8.684550 8.601584 13.555194 9.809011 44 H 3.044654 4.662580 4.599632 9.535511 5.744060 45 H 2.631685 3.929774 3.455140 7.854397 4.314498 46 H 2.745163 4.782456 4.140534 8.473148 5.014448 47 H 2.699101 4.526524 4.395806 9.382164 5.560854 48 H 3.427872 5.713629 5.374996 10.150576 6.475080 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421629 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015564 9.053935 8.999724 7.885248 6.674632 27 C 8.706749 9.619118 9.369611 8.139325 7.047017 28 C 10.083734 11.000605 10.733168 9.484541 8.413111 29 C 10.820433 11.834060 11.694414 10.505346 9.356620 30 C 10.279608 11.387090 11.407792 10.316695 9.085835 31 C 8.923610 10.050476 10.126589 9.085129 7.826131 32 H 8.965328 9.528998 9.243448 8.345559 7.704772 33 H 8.978262 10.028608 10.214836 9.380507 8.252751 34 H 5.149416 6.027772 5.844304 4.703570 3.518124 35 H 6.802451 8.064191 8.377854 7.511513 6.139679 36 H 2.909869 4.235157 5.267307 5.289007 4.294266 37 H 1.080595 2.125993 3.378670 3.863240 3.393426 38 H 2.140088 1.080150 2.152042 3.399719 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286569 9.087274 8.705629 7.418924 6.424043 42 H 11.894996 12.899964 12.734555 11.526079 10.397065 43 H 10.990444 12.148138 12.253612 11.212480 9.951784 44 H 6.707931 7.877696 8.206723 7.445643 6.197809 45 H 5.310365 6.355925 6.568160 5.796778 4.630998 46 H 6.362808 7.338523 7.212654 6.061709 4.842003 47 H 6.749254 7.894679 8.044688 7.085026 5.784452 48 H 7.780738 8.868360 8.852771 7.736729 6.467184 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390003 2.373276 2.711019 2.385951 1.380404 32 H 5.139033 5.138070 5.713499 6.260381 6.255922 33 H 3.393445 4.306829 4.736412 4.447862 3.557555 34 H 3.181755 3.591552 4.973208 5.854978 5.614919 35 H 2.709641 3.938198 4.876653 4.949766 4.038842 36 H 7.234999 8.256654 9.528898 9.938487 9.113453 37 H 8.326204 9.154276 10.513626 11.135703 10.472677 38 H 10.034536 10.646548 12.028943 12.830334 12.335224 39 H 8.101302 8.173124 9.470032 10.584980 10.536372 40 H 5.845866 6.097968 7.446173 8.444964 8.270390 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898797 4.197545 5.176107 5.236882 4.263340 45 H 3.443766 4.433339 5.668864 6.124765 5.451778 46 H 3.360043 3.611772 4.716670 5.485280 5.324357 47 H 3.995971 4.611113 5.522658 5.913014 5.448151 48 H 2.664147 3.038905 3.795323 4.214933 3.949903 31 32 33 34 35 31 C 0.000000 32 H 5.718163 0.000000 33 H 2.931712 4.152732 0.000000 34 H 4.416221 5.387795 5.245910 0.000000 35 H 2.804194 7.004723 4.399330 3.488919 0.000000 36 H 7.763599 9.348427 8.016967 5.250816 5.199752 37 H 9.098596 9.414038 9.050787 5.696942 6.828779 38 H 10.984065 10.350224 10.832977 7.057766 8.936617 39 H 9.377556 8.349957 9.753006 4.964096 8.038099 40 H 7.067441 7.169684 7.724822 2.691309 5.585028 41 H 3.358316 5.064830 5.006070 3.154309 4.414028 42 H 3.376734 6.944025 5.221624 6.904316 5.947109 43 H 2.129375 6.934685 3.784781 6.532454 4.530395 44 H 2.971871 5.153341 2.541460 3.533681 2.451238 45 H 4.131009 4.682110 3.705329 2.395316 3.255528 46 H 4.353271 7.438466 6.391714 2.553100 3.054028 47 H 4.500956 8.579768 6.691607 3.837540 2.508617 48 H 3.199580 7.595495 5.774705 3.652754 2.478191 36 37 38 39 40 36 H 0.000000 37 H 2.263699 0.000000 38 H 4.686248 2.449370 0.000000 39 H 6.303975 4.943485 4.291451 0.000000 40 H 4.768682 4.285771 4.942301 2.466037 0.000000 41 H 8.176006 8.844877 10.138403 7.348748 5.423001 42 H 10.993690 12.213709 13.901010 11.567002 9.466485 43 H 9.610217 11.098942 13.062591 11.485913 9.182586 44 H 5.522610 6.719337 8.685101 7.983292 5.777354 45 H 4.826414 5.502903 7.206478 6.318641 4.272393 46 H 5.800073 6.802256 8.358605 6.287274 3.970752 47 H 5.429694 6.936717 8.818382 7.499612 5.132918 48 H 6.718215 8.072454 9.857067 7.990505 5.625084 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657502 6.246347 4.715464 0.000000 45 H 4.478290 7.181648 6.118512 1.767101 0.000000 46 H 3.371589 6.436953 6.187935 4.651612 4.331815 47 H 4.720293 6.816462 6.074749 4.766781 4.906349 48 H 3.315856 5.104034 4.705317 4.427657 4.776917 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389121 0.0704132 0.0657428 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6404740077 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6006221689 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1665. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 3554 3306. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1665. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2362 2166. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 A.U. after 4 cycles NFock= 4 Conv=0.17D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000131 0.000005639 0.000002198 2 9 0.000002890 0.000004273 0.000001989 3 9 -0.000002719 -0.000002392 -0.000001257 4 8 -0.000001061 -0.000001328 -0.000000627 5 7 0.000004698 -0.000001283 0.000000104 6 7 0.000004602 -0.000003693 -0.000000787 7 7 0.000007382 -0.000003079 -0.000000163 8 7 -0.000001434 0.000001283 0.000000264 9 7 -0.000003663 -0.000007401 -0.000003335 10 6 0.000006165 -0.000004654 -0.000001178 11 6 0.000006445 -0.000000890 0.000000377 12 6 0.000003125 0.000000555 0.000000612 13 6 0.000000236 0.000000763 0.000000318 14 6 -0.000001116 0.000003168 0.000001096 15 6 -0.000004025 0.000003373 0.000000808 16 6 -0.000000915 0.000003139 0.000001093 17 6 -0.000000287 0.000004014 0.000001496 18 6 -0.000001126 0.000001677 0.000000556 19 6 -0.000003082 -0.000005963 -0.000002545 20 6 -0.000001611 -0.000000254 -0.000000281 21 6 -0.000000886 -0.000000039 -0.000000130 22 6 -0.000001460 -0.000001847 -0.000000888 23 6 -0.000002692 -0.000003958 -0.000001881 24 6 -0.000003419 -0.000004188 -0.000002108 25 6 -0.000002908 -0.000002340 -0.000001279 26 6 0.000000167 0.000000870 0.000000346 27 6 -0.000001248 -0.000000848 -0.000000482 28 6 -0.000001333 -0.000000730 -0.000000446 29 6 -0.000000062 0.000001039 0.000000387 30 6 0.000001363 0.000002739 0.000001227 31 6 0.000001427 0.000002632 0.000001185 32 1 0.000006530 -0.000006669 -0.000001750 33 1 0.000006803 0.000000886 0.000001177 34 1 -0.000001320 -0.000001173 -0.000000614 35 1 -0.000000111 0.000004732 0.000001812 36 1 0.000000125 0.000004820 0.000001865 37 1 0.000000155 0.000001539 0.000000611 38 1 -0.000000794 -0.000001719 -0.000000741 39 1 -0.000004404 -0.000005820 -0.000002784 40 1 -0.000003499 -0.000002512 -0.000001393 41 1 -0.000002281 -0.000002243 -0.000001146 42 1 -0.000000172 0.000001063 0.000000386 43 1 0.000002418 0.000004148 0.000001893 44 1 0.000004053 0.000002329 0.000001394 45 1 0.000003116 0.000000071 0.000000421 46 1 -0.000005024 0.000001761 0.000000058 47 1 -0.000004968 0.000005019 0.000001318 48 1 -0.000004212 0.000003490 0.000000824 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007401 RMS 0.000002781 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 0.000000016 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= -8.64D-12 DEPred=-9.76D-12 R= 8.86D-01 Trust test= 8.86D-01 RLast= 2.95D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-2.48117442D-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= 2.18302827D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000580 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 -0.00000 0.00000 0.00000 0.00000 3.27146 R2 3.23498 -0.00000 0.00000 -0.00000 -0.00000 3.23498 R3 2.56207 -0.00000 0.00000 -0.00000 -0.00000 2.56207 R4 2.53989 0.00000 0.00000 0.00000 0.00000 2.53989 R5 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R6 1.83791 0.00000 0.00000 -0.00000 -0.00000 1.83791 R7 2.54863 0.00000 0.00000 0.00000 0.00000 2.54863 R8 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R9 2.72579 0.00000 0.00000 0.00000 0.00000 2.72579 R10 2.49241 0.00000 0.00000 0.00000 0.00000 2.49241 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49187 -0.00000 0.00000 -0.00000 -0.00000 2.49187 R13 2.45953 -0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19096 -0.00000 0.00000 -0.00000 -0.00000 2.19096 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92501 -0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05480 0.00000 0.00000 0.00000 0.00000 2.05480 R21 2.94839 -0.00000 0.00000 -0.00000 -0.00000 2.94839 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 -0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05907 -0.00000 0.00000 -0.00000 -0.00000 2.05907 R26 2.05670 -0.00000 0.00000 -0.00000 -0.00000 2.05670 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58397 0.00000 0.00000 0.00000 0.00000 2.58397 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69667 0.00000 0.00000 0.00000 0.00000 2.69667 R33 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R34 2.64236 0.00000 0.00000 0.00000 0.00000 2.64236 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64087 0.00000 0.00000 0.00000 0.00000 2.64087 R40 2.61221 0.00000 0.00000 0.00000 0.00000 2.61221 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62874 0.00000 0.00000 0.00000 0.00000 2.62874 R44 2.62672 0.00000 0.00000 0.00000 0.00000 2.62672 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 -0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85433 -0.00000 0.00000 -0.00000 -0.00000 1.85433 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-0.00917 D103 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D104 3.13876 0.00000 0.00000 0.00000 0.00000 3.13876 D105 0.02865 0.00000 0.00000 -0.00000 -0.00000 0.02865 D106 -3.13394 0.00000 0.00000 0.00000 0.00000 -3.13394 D107 -3.11940 0.00000 0.00000 -0.00000 -0.00000 -3.11940 D108 0.00120 0.00000 0.00000 0.00000 0.00000 0.00120 D109 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D110 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D111 0.00109 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D112 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D113 -3.13827 -0.00000 0.00000 -0.00000 -0.00000 -3.13827 D114 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D115 0.00435 -0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14157 -0.00000 0.00000 0.00000 0.00000 -3.14157 D117 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D118 3.13423 0.00000 0.00000 0.00000 0.00000 3.13423 D119 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D120 -0.00298 -0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12265 0.00000 0.00000 0.00000 0.00000 3.12265 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 0.00000 0.00000 0.00000 0.00000 -0.01617 D124 -3.13695 0.00000 0.00000 -0.00000 -0.00000 -3.13695 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-5.342113D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902571 8.103138 6.706889 2 9 0 -1.698131 11.030779 3.033324 3 9 0 2.321042 9.169914 -0.074342 4 8 0 1.177342 8.315335 4.492182 5 7 0 1.079680 11.286611 4.980817 6 7 0 2.365403 11.070301 5.325861 7 7 0 2.158771 13.024913 4.211949 8 7 0 -0.480472 7.326292 6.511771 9 7 0 3.576960 4.014978 12.028681 10 6 0 2.968356 12.140011 4.844467 11 6 0 0.977440 12.448235 4.315451 12 6 0 0.046919 10.313778 5.240815 13 6 0 0.063491 9.133606 4.239441 14 6 0 -1.258093 8.319206 4.395839 15 6 0 -1.262413 7.089522 3.487061 16 6 0 -1.427849 7.895334 5.824283 17 6 0 -2.170520 7.374850 8.072257 18 6 0 -0.877187 7.027851 7.795470 19 6 0 2.820682 4.525144 11.313138 20 6 0 0.069111 6.385340 8.712504 21 6 0 -0.209305 6.270896 10.078626 22 6 0 0.686413 5.659983 10.934118 23 6 0 1.889788 5.153216 10.432604 24 6 0 2.181296 5.264740 9.070413 25 6 0 1.275654 5.875394 8.223227 26 6 0 0.192687 9.629688 2.811837 27 6 0 1.221288 9.171728 1.994932 28 6 0 1.317603 9.628084 0.693554 29 6 0 0.423881 10.533475 0.153340 30 6 0 -0.604499 11.000364 0.960165 31 6 0 -0.698083 10.542391 2.259018 32 1 0 4.029024 12.289377 4.960842 33 1 0 0.037755 12.824087 3.946426 34 1 0 0.992100 7.854240 5.328241 35 1 0 -2.085126 8.974996 4.125268 36 1 0 -2.727357 7.232200 8.981976 37 1 0 -1.127456 6.672807 10.482549 38 1 0 0.464587 5.578182 11.988075 39 1 0 3.110561 4.872106 8.684013 40 1 0 1.494810 5.956512 7.169170 41 1 0 1.937703 8.464920 2.381620 42 1 0 0.534344 10.864937 -0.868189 43 1 0 -1.329096 11.713545 0.596352 44 1 0 -0.907550 10.831502 5.209367 45 1 0 0.199103 9.920985 6.243255 46 1 0 -0.411945 6.452175 3.721629 47 1 0 -2.177905 6.517994 3.627582 48 1 0 -1.197594 7.387349 2.442088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849416 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647111 4.215477 4.784506 0.000000 5 N 5.382579 3.402119 5.619255 3.012770 0.000000 6 N 6.201842 4.665790 5.725001 3.113895 1.348676 7 N 7.487709 4.499047 5.767117 4.818906 2.185701 8 N 2.551103 5.225467 7.390826 2.793795 4.523497 9 N 9.328389 12.568392 13.214910 9.002780 10.430026 10 C 7.364289 5.127059 5.782315 4.237922 2.077012 11 C 6.297089 3.288117 5.641182 4.141504 1.342585 12 C 3.966837 2.903844 5.893297 2.414969 1.442428 13 C 3.993456 2.856098 4.868940 1.405029 2.493534 14 C 2.844635 3.066384 5.789338 2.437343 3.822680 15 C 3.752976 3.991144 5.463769 2.909517 5.033117 16 C 1.731180 4.206366 7.104401 2.955996 4.301151 17 C 1.711879 6.243381 9.474358 4.990954 5.951695 18 C 2.538391 6.274983 8.760767 4.097611 5.467050 19 C 8.171609 11.458546 12.308462 7.974431 9.425859 20 C 3.975452 7.546942 9.488610 4.771182 6.242531 21 C 4.688219 8.631881 10.857703 6.108263 7.266810 22 C 6.059643 9.846524 11.669525 6.985015 8.200938 23 C 6.749051 10.107831 11.256809 6.767214 8.246016 24 C 6.283984 9.205629 9.944670 5.592339 7.362152 25 C 4.971890 7.896612 8.988679 4.459111 6.311331 26 C 5.204077 2.363748 3.615427 2.349602 2.869952 27 C 6.352215 3.613493 2.343365 2.640378 3.661733 28 C 7.503035 4.066538 1.344051 4.021512 4.603037 29 C 7.740855 3.611725 2.347415 4.930862 4.929688 30 C 6.833732 2.344130 3.602713 4.781159 4.368529 31 C 5.531120 1.355791 4.055043 3.669335 3.335041 32 H 8.283736 6.172495 6.164522 4.913729 3.115215 33 H 6.209109 2.657632 5.893467 4.682452 2.125890 34 H 4.138972 4.753355 5.717078 0.972583 3.451022 35 H 2.844842 2.359735 6.090076 3.348653 4.011425 36 H 2.442387 7.132669 10.547889 6.047984 6.851355 37 H 4.410497 8.649193 11.383129 6.625291 7.511837 38 H 6.753079 10.704939 12.721984 8.011768 9.059038 39 H 7.106782 9.642773 9.787915 5.758872 7.680105 40 H 4.915147 7.283425 7.967251 3.582052 5.776780 41 H 6.501315 4.497515 2.583741 2.248332 3.931154 42 H 8.764801 4.498138 2.587584 5.970553 5.889489 43 H 7.269768 2.557575 4.499266 5.745220 5.020758 44 H 3.696844 2.323767 6.411104 3.345478 2.051449 45 H 3.624901 3.890347 6.706621 2.569303 2.057693 46 H 4.223823 4.805377 5.409687 2.567284 5.213662 47 H 3.538356 4.576959 6.401362 3.903287 5.931510 48 H 4.648422 3.724873 4.678755 3.271752 5.180286 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850050 6.687979 0.000000 9 N 9.806796 12.012139 7.606829 0.000000 10 C 1.318929 1.355934 6.151927 10.862757 0.000000 11 C 2.201379 1.318640 5.760523 11.720548 2.082932 12 C 2.440272 3.587302 3.289155 9.910156 3.467998 13 C 3.198420 4.419641 2.953940 9.960776 4.224070 14 C 4.643618 5.818286 2.463278 10.008216 5.715128 15 C 5.691118 6.889036 3.133107 10.287449 6.726767 16 C 4.971679 6.463439 1.301527 8.865654 6.189018 17 C 6.463253 8.097404 2.300812 7.744389 7.715791 18 C 5.740623 7.617310 1.376348 6.843749 7.044913 19 C 8.882220 11.095543 6.465073 1.159408 9.992583 20 C 6.220222 8.288884 2.455740 5.377792 7.515555 21 C 7.228567 9.254319 3.729591 4.819511 8.481772 22 C 7.971391 10.079562 4.867788 3.501338 9.180516 23 C 7.830512 10.036558 5.070830 2.586425 9.011431 24 C 6.910868 9.155625 4.228671 3.501590 8.108479 25 C 6.047259 8.245354 2.849240 4.820646 7.316193 26 C 3.621653 4.165735 4.410021 11.310547 4.258830 27 C 4.001083 4.543244 5.167538 11.524642 4.470212 28 C 4.963481 4.962369 6.510221 12.848998 5.124923 29 C 5.550916 5.068472 7.178685 13.908862 5.573327 30 C 5.280579 4.723194 6.658417 13.740169 5.399249 31 C 4.366825 4.258928 5.336343 12.503177 4.762322 32 H 2.094521 2.144691 6.882815 10.891482 1.077437 33 H 3.224369 2.146985 6.088950 12.467928 3.140519 34 H 3.497001 5.416926 1.961617 8.143545 4.744203 35 H 5.063490 5.866856 3.314896 10.914437 6.006017 36 H 7.350810 8.954492 3.340548 7.705669 8.581768 37 H 7.624267 9.511517 4.075869 5.620152 8.857424 38 H 8.840903 10.899183 5.825713 3.483120 10.017864 39 H 7.088728 9.347381 4.861809 3.484106 8.220997 40 H 5.505139 7.690793 2.492030 5.632028 6.768400 41 H 3.954680 4.918588 4.919572 10.749647 4.542483 42 H 6.462291 5.754308 8.247161 14.916726 6.339137 43 H 6.035838 5.192056 7.413524 14.629951 6.057759 44 H 3.283720 3.899771 3.763662 10.633855 4.107066 45 H 2.618281 4.195339 2.695618 8.930957 3.814374 46 H 5.622660 7.074593 2.924666 9.531967 6.711086 47 H 6.652014 7.841443 3.442843 10.486278 7.718282 48 H 5.880070 6.795566 4.132833 11.228179 6.761239 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439164 1.547847 0.000000 14 C 4.696057 2.528905 1.560222 0.000000 15 C 5.866768 3.896899 2.549975 1.529058 0.000000 16 C 5.365715 2.892101 2.503824 1.499645 2.477762 17 C 7.054252 4.644502 4.772264 3.903892 4.682957 18 C 6.703039 4.263514 4.238445 3.656525 4.326036 19 C 10.730356 8.836014 8.881284 8.881460 9.192126 20 C 7.544391 5.242685 5.249885 4.912729 5.438206 21 C 8.531240 6.309910 6.508886 6.131035 6.725170 22 C 9.485347 7.381088 7.567878 7.321315 7.829441 23 C 9.563955 7.548658 7.585125 7.508340 7.869321 24 C 8.698364 6.686866 6.541522 6.558262 6.809022 25 C 7.652574 5.486695 5.287328 5.200095 5.508826 26 C 3.289513 2.527678 1.516853 2.516186 3.004278 27 C 4.022407 3.635818 2.525820 3.555064 3.568025 28 C 4.602944 4.770995 3.793498 4.696200 4.572140 29 C 4.614748 5.106150 4.334252 5.072556 5.081151 30 C 3.982061 4.384029 3.832056 4.406774 4.702418 31 C 3.266273 3.081948 2.546910 3.134034 3.707946 32 H 3.123128 4.454047 5.119058 6.635894 7.563717 33 H 1.077244 2.824390 3.702185 4.709050 5.898024 34 H 4.704333 2.636349 1.919525 2.479705 3.009578 35 H 4.634530 2.753615 2.157486 1.089612 2.153875 36 H 7.918902 5.584713 5.822011 4.936899 5.688630 37 H 8.707425 6.489345 6.815444 6.306800 7.009188 38 H 10.311634 8.253838 8.534825 8.253659 8.805334 39 H 9.001793 7.131151 6.870170 7.025388 7.144798 40 H 7.110123 4.980031 4.552572 4.566417 4.737501 41 H 4.530850 3.894654 2.722372 3.780400 3.654376 42 H 5.438133 6.153152 5.413603 6.115846 6.037408 43 H 4.437519 5.042202 4.676269 5.095359 5.453644 44 H 2.639337 1.086296 2.183238 2.663896 4.134571 45 H 3.272496 1.087351 2.157227 2.846412 4.213053 46 H 6.183506 4.174980 2.772046 2.157853 1.088361 47 H 6.752564 4.686186 3.498521 2.163478 1.088354 48 H 5.818318 4.236232 2.805392 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715940 6.598199 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714137 3.015061 2.496367 3.708436 1.398893 22 C 5.964672 4.392389 3.763910 2.446757 2.417182 23 C 6.305755 5.195479 4.257333 1.427017 2.791368 24 C 5.521170 4.938338 3.753447 2.446555 2.417678 25 C 4.140534 3.761287 2.479084 3.709155 1.398279 26 C 3.835225 6.192016 5.722830 10.258404 6.734905 27 C 4.828150 7.187976 6.530394 10.534598 7.363236 28 C 6.071599 8.466955 7.874994 11.877492 8.739433 29 C 6.522905 8.911626 8.507898 12.899062 9.517993 30 C 5.829130 8.135025 7.910538 12.682444 9.047152 31 C 4.500065 6.781971 6.560211 11.426551 7.714736 32 H 7.059079 8.501048 7.732378 10.104210 8.038254 33 H 5.474208 7.182837 7.017736 11.440524 8.010865 34 H 2.470607 4.214452 3.203806 7.088412 3.803001 35 H 2.117625 4.259869 4.326763 9.774130 5.691204 36 H 3.478433 1.076107 2.207416 6.598728 2.934284 37 H 4.825376 2.718521 2.721964 4.570572 2.155799 38 H 6.851485 5.050291 4.634634 2.667511 3.396655 39 H 6.157527 5.876036 4.619403 2.667716 3.397220 40 H 3.756287 4.032604 2.677011 4.580307 2.144386 41 H 4.848020 7.102753 6.268855 9.801709 6.920721 42 H 7.580100 9.971387 9.579908 13.921388 10.586450 43 H 6.474546 8.684551 8.601584 13.555194 9.809011 44 H 3.044654 4.662583 4.599632 9.535507 5.744058 45 H 2.631686 3.929779 3.455140 7.854393 4.314496 46 H 2.745163 4.782455 4.140535 8.473154 5.014451 47 H 2.699101 4.526521 4.395806 9.382169 5.560856 48 H 3.427872 5.713627 5.374997 10.150580 6.475082 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421629 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015566 9.053936 8.999724 7.885246 6.674630 27 C 8.706752 9.619120 9.369612 8.139324 7.047016 28 C 10.083737 11.000608 10.733170 9.484540 8.413110 29 C 10.820435 11.834062 11.694415 10.505345 9.356619 30 C 10.279610 11.387092 11.407791 10.316693 9.085833 31 C 8.923612 10.050477 10.126588 9.085127 7.826129 32 H 8.965336 9.529004 9.243446 8.345549 7.704763 33 H 8.978264 10.028608 10.214832 9.380498 8.252743 34 H 5.149419 6.027774 5.844304 4.703568 3.518122 35 H 6.802451 8.064191 8.377854 7.511513 6.139678 36 H 2.909868 4.235156 5.267307 5.289007 4.294266 37 H 1.080595 2.125993 3.378670 3.863240 3.393426 38 H 2.140088 1.080150 2.152042 3.399719 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286572 9.087277 8.705631 7.418924 6.424043 42 H 11.894998 12.899966 12.734555 11.526078 10.397064 43 H 10.990445 12.148139 12.253611 11.212478 9.951782 44 H 6.707932 7.877696 8.206719 7.445636 6.197802 45 H 5.310368 6.355926 6.568156 5.796769 4.630989 46 H 6.362809 7.338525 7.212659 6.061715 4.842010 47 H 6.749253 7.894680 8.044692 7.085033 5.784459 48 H 7.780738 8.868362 8.852774 7.736734 6.467189 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390003 2.373276 2.711019 2.385951 1.380404 32 H 5.139031 5.138067 5.713495 6.260377 6.255918 33 H 3.393447 4.306832 4.736415 4.447864 3.557557 34 H 3.181755 3.591552 4.973208 5.854978 5.614919 35 H 2.709641 3.938198 4.876653 4.949766 4.038842 36 H 7.235000 8.256655 9.528899 9.938488 9.113454 37 H 8.326208 9.154280 10.513630 11.135707 10.472680 38 H 10.034539 10.646552 12.028947 12.830337 12.335226 39 H 8.101298 8.173121 9.470030 10.584977 10.536368 40 H 5.845862 6.097964 7.446171 8.444961 8.270386 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898797 4.197545 5.176107 5.236882 4.263340 45 H 3.443766 4.433339 5.668864 6.124764 5.451778 46 H 3.360043 3.611772 4.716670 5.485280 5.324357 47 H 3.995971 4.611113 5.522658 5.913014 5.448152 48 H 2.664147 3.038905 3.795324 4.214933 3.949903 31 32 33 34 35 31 C 0.000000 32 H 5.718160 0.000000 33 H 2.931713 4.152732 0.000000 34 H 4.416221 5.387794 5.245910 0.000000 35 H 2.804194 7.004722 4.399330 3.488919 0.000000 36 H 7.763601 9.348435 8.016971 5.250817 5.199752 37 H 9.098599 9.414052 9.050794 5.696946 6.828780 38 H 10.984067 10.350234 10.832980 7.057769 8.936617 39 H 9.377551 8.349939 9.752994 4.964092 8.038099 40 H 7.067437 7.169667 7.724810 2.691303 5.585028 41 H 3.358316 5.064827 5.006072 3.154309 4.414028 42 H 3.376734 6.944020 5.221626 6.904316 5.947109 43 H 2.129375 6.934681 3.784783 6.532455 4.530395 44 H 2.971872 5.153341 2.541459 3.533680 2.451238 45 H 4.131009 4.682110 3.705329 2.395315 3.255529 46 H 4.353271 7.438465 6.391715 2.553101 3.054028 47 H 4.500956 8.579767 6.691608 3.837541 2.508617 48 H 3.199580 7.595493 5.774707 3.652755 2.478191 36 37 38 39 40 36 H 0.000000 37 H 2.263697 0.000000 38 H 4.686247 2.449370 0.000000 39 H 6.303976 4.943485 4.291451 0.000000 40 H 4.768684 4.285771 4.942301 2.466037 0.000000 41 H 8.176007 8.844881 10.138407 7.348746 5.422997 42 H 10.993690 12.213713 13.901013 11.567000 9.466482 43 H 9.610218 11.098946 13.062593 11.485909 9.182583 44 H 5.522613 6.719342 8.685103 7.983282 5.777343 45 H 4.826420 5.502911 7.206481 6.318629 4.272379 46 H 5.800072 6.802255 8.358607 6.287283 3.970761 47 H 5.429690 6.936713 8.818382 7.499621 5.132928 48 H 6.718213 8.072453 9.857068 7.990512 5.625090 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657502 6.246347 4.715465 0.000000 45 H 4.478290 7.181648 6.118512 1.767101 0.000000 46 H 3.371588 6.436952 6.187935 4.651612 4.331815 47 H 4.720293 6.816462 6.074750 4.766780 4.906349 48 H 3.315856 5.104034 4.705317 4.427657 4.776918 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389120 0.0704132 0.0657428 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6404445187 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6005926805 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= 0.000000 -0.000002 0.000003 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1665. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2380 611. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1665. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 2746 2630. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 A.U. after 2 cycles NFock= 2 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 0.000000118 0.000005658 0.000002220 2 9 0.000002879 0.000004275 0.000002005 3 9 -0.000002748 -0.000002375 -0.000001226 4 8 -0.000001051 -0.000001321 -0.000000647 5 7 0.000004748 -0.000001368 0.000000145 6 7 0.000004558 -0.000003705 -0.000000903 7 7 0.000007476 -0.000003175 -0.000000337 8 7 -0.000001453 0.000001247 0.000000241 9 7 -0.000003646 -0.000007425 -0.000003319 10 6 0.000006117 -0.000004554 -0.000000980 11 6 0.000006407 -0.000000832 0.000000463 12 6 0.000003154 0.000000596 0.000000597 13 6 0.000000253 0.000000733 0.000000381 14 6 -0.000001137 0.000003147 0.000001080 15 6 -0.000004022 0.000003382 0.000000811 16 6 -0.000000857 0.000003117 0.000001163 17 6 -0.000000333 0.000004033 0.000001510 18 6 -0.000001120 0.000001738 0.000000442 19 6 -0.000003233 -0.000005848 -0.000002686 20 6 -0.000001586 -0.000000272 -0.000000263 21 6 -0.000000883 -0.000000039 -0.000000067 22 6 -0.000001340 -0.000001886 -0.000000910 23 6 -0.000002651 -0.000003987 -0.000001861 24 6 -0.000003451 -0.000004217 -0.000001995 25 6 -0.000002853 -0.000002383 -0.000001280 26 6 0.000000171 0.000000831 0.000000389 27 6 -0.000001192 -0.000000866 -0.000000531 28 6 -0.000001316 -0.000000730 -0.000000476 29 6 -0.000000063 0.000001035 0.000000408 30 6 0.000001390 0.000002733 0.000001173 31 6 0.000001357 0.000002680 0.000001167 32 1 0.000006545 -0.000006667 -0.000001751 33 1 0.000006761 0.000000893 0.000001160 34 1 -0.000001332 -0.000001176 -0.000000619 35 1 -0.000000118 0.000004748 0.000001799 36 1 0.000000126 0.000004817 0.000001870 37 1 0.000000157 0.000001567 0.000000611 38 1 -0.000000790 -0.000001696 -0.000000755 39 1 -0.000004439 -0.000005828 -0.000002785 40 1 -0.000003517 -0.000002522 -0.000001399 41 1 -0.000002279 -0.000002241 -0.000001133 42 1 -0.000000173 0.000001060 0.000000396 43 1 0.000002417 0.000004139 0.000001902 44 1 0.000004025 0.000002346 0.000001395 45 1 0.000003117 0.000000068 0.000000406 46 1 -0.000005018 0.000001757 0.000000061 47 1 -0.000004966 0.000005023 0.000001319 48 1 -0.000004209 0.000003492 0.000000809 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007476 RMS 0.000002782 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 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 Trust test= 0.00D+00 RLast= 1.59D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-2.66666013D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18302826D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003467 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 0.00000 0.00000 -0.00000 -0.00000 3.27146 R2 3.23498 -0.00000 0.00000 0.00000 0.00000 3.23498 R3 2.56207 0.00000 0.00000 0.00000 0.00000 2.56207 R4 2.53989 -0.00000 0.00000 -0.00000 -0.00000 2.53989 R5 2.65512 -0.00000 0.00000 -0.00000 -0.00000 2.65512 R6 1.83791 -0.00000 0.00000 0.00000 0.00000 1.83792 R7 2.54863 -0.00000 0.00000 -0.00000 -0.00000 2.54863 R8 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R9 2.72579 -0.00000 0.00000 -0.00000 -0.00000 2.72579 R10 2.49241 0.00000 0.00000 -0.00000 -0.00000 2.49241 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49187 0.00000 0.00000 -0.00000 -0.00000 2.49187 R13 2.45953 -0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19096 -0.00000 0.00000 -0.00000 -0.00000 2.19096 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92501 0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05480 -0.00000 0.00000 0.00000 0.00000 2.05480 R21 2.94839 -0.00000 0.00000 0.00000 0.00000 2.94839 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05907 0.00000 0.00000 -0.00000 -0.00000 2.05907 R26 2.05670 0.00000 0.00000 0.00000 0.00000 2.05670 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58397 0.00000 0.00000 0.00000 0.00000 2.58397 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69667 -0.00000 0.00000 -0.00000 -0.00000 2.69667 R33 2.64352 0.00000 0.00000 -0.00000 -0.00000 2.64352 R34 2.64236 0.00000 0.00000 0.00000 0.00000 2.64236 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R38 2.04119 -0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64087 -0.00000 0.00000 0.00000 0.00000 2.64087 R40 2.61221 -0.00000 0.00000 -0.00000 -0.00000 2.61221 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62874 0.00000 0.00000 0.00000 0.00000 2.62874 R44 2.62672 0.00000 0.00000 0.00000 0.00000 2.62672 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 -0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 -0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85433 -0.00000 0.00000 0.00000 0.00000 1.85433 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12737 0.00000 0.00000 0.00000 0.00000 2.12737 A5 2.23743 -0.00000 0.00000 -0.00000 -0.00000 2.23743 A6 1.78478 0.00000 0.00000 -0.00000 -0.00000 1.78478 A7 1.78531 0.00000 0.00000 0.00000 0.00000 1.78531 A8 1.95806 -0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01154 0.00000 0.00000 0.00000 0.00000 2.01154 A10 2.12122 -0.00000 0.00000 -0.00000 -0.00000 2.12122 A11 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13894 -0.00000 0.00000 -0.00000 -0.00000 2.13894 A14 2.21680 0.00000 0.00000 0.00000 0.00000 2.21680 A15 1.97138 0.00000 0.00000 0.00000 0.00000 1.97138 A16 1.87805 -0.00000 0.00000 0.00000 0.00000 1.87805 A17 1.88557 -0.00000 0.00000 -0.00000 -0.00000 1.88557 A18 1.93271 -0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.89600 -0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89845 0.00000 0.00000 0.00000 0.00000 1.89846 A21 1.91363 0.00000 0.00000 -0.00000 -0.00000 1.91363 A22 1.92781 0.00000 0.00000 0.00000 0.00000 1.92782 A23 1.86737 -0.00000 0.00000 0.00000 0.00000 1.86737 A24 1.90082 -0.00000 0.00000 -0.00000 -0.00000 1.90082 A25 1.93953 -0.00000 0.00000 0.00000 0.00000 1.93953 A26 1.91474 0.00000 0.00000 0.00000 0.00000 1.91474 A27 1.94185 0.00000 0.00000 -0.00000 -0.00000 1.94185 A28 1.91654 -0.00000 0.00000 -0.00000 -0.00000 1.91654 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87955 A30 1.91611 0.00000 0.00000 0.00000 0.00000 1.91611 A31 1.91165 -0.00000 0.00000 0.00000 0.00000 1.91165 A32 1.89729 0.00000 0.00000 0.00000 0.00000 1.89729 A33 1.91840 -0.00000 0.00000 0.00000 0.00000 1.91840 A34 1.92619 0.00000 0.00000 -0.00000 -0.00000 1.92619 A35 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A36 1.89860 0.00000 0.00000 -0.00000 -0.00000 1.89860 A37 1.89715 -0.00000 0.00000 -0.00000 -0.00000 1.89715 A38 1.89412 -0.00000 0.00000 0.00000 0.00000 1.89412 A39 1.98586 0.00000 0.00000 0.00000 0.00000 1.98586 A40 2.15092 0.00000 0.00000 0.00000 0.00000 2.15092 A41 2.14637 -0.00000 0.00000 -0.00000 -0.00000 2.14637 A42 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A43 2.10526 0.00000 0.00000 0.00000 0.00000 2.10526 A44 2.24839 -0.00000 0.00000 -0.00000 -0.00000 2.24838 A45 1.98930 0.00000 0.00000 0.00000 0.00000 1.98931 A46 2.08563 -0.00000 0.00000 -0.00000 -0.00000 2.08563 A47 2.20822 0.00000 0.00000 0.00000 0.00000 2.20822 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.09200 -0.00000 0.00000 -0.00000 -0.00000 2.09200 A50 2.07558 -0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 -0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09869 0.00000 0.00000 -0.00000 -0.00000 2.09869 A53 2.07607 0.00000 0.00000 0.00000 0.00000 2.07607 A54 2.08995 0.00000 0.00000 -0.00000 -0.00000 2.08995 A55 2.09985 -0.00000 0.00000 0.00000 0.00000 2.09985 A56 2.09336 -0.00000 0.00000 0.00000 0.00000 2.09336 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09498 -0.00000 0.00000 -0.00000 -0.00000 2.09498 A59 2.09444 0.00000 0.00000 0.00000 0.00000 2.09444 A60 2.08976 0.00000 0.00000 -0.00000 -0.00000 2.08976 A61 2.09333 -0.00000 0.00000 -0.00000 -0.00000 2.09333 A62 2.10009 -0.00000 0.00000 0.00000 0.00000 2.10009 A63 2.10828 -0.00000 0.00000 -0.00000 -0.00000 2.10828 A64 2.08217 -0.00000 0.00000 -0.00000 -0.00000 2.08216 A65 2.09272 0.00000 0.00000 0.00000 0.00000 2.09272 A66 2.10367 -0.00000 0.00000 -0.00000 -0.00000 2.10367 A67 2.13468 0.00000 0.00000 0.00000 0.00000 2.13468 A68 2.04482 -0.00000 0.00000 -0.00000 -0.00000 2.04482 A69 2.08939 -0.00000 0.00000 0.00000 0.00000 2.08939 A70 2.09042 -0.00000 0.00000 -0.00000 -0.00000 2.09042 A71 2.10338 0.00000 0.00000 0.00000 0.00000 2.10338 A72 2.06839 -0.00000 0.00000 0.00000 0.00000 2.06839 A73 2.07459 -0.00000 0.00000 -0.00000 -0.00000 2.07459 A74 2.14020 0.00000 0.00000 0.00000 0.00000 2.14020 A75 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 A76 2.09992 -0.00000 0.00000 -0.00000 -0.00000 2.09992 A77 2.12063 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-3.13728 -0.00000 0.00000 -0.00000 -0.00000 -3.13728 D12 -3.07202 0.00000 0.00000 0.00000 0.00000 -3.07202 D13 0.08207 -0.00000 0.00000 -0.00000 -0.00000 0.08207 D14 -1.34770 -0.00000 0.00000 -0.00001 -0.00001 -1.34771 D15 2.79690 -0.00000 0.00000 -0.00001 -0.00001 2.79689 D16 0.74991 -0.00000 0.00000 -0.00001 -0.00001 0.74990 D17 1.70769 -0.00000 0.00000 -0.00001 -0.00001 1.70768 D18 -0.43089 -0.00000 0.00000 -0.00001 -0.00001 -0.43090 D19 -2.47788 -0.00000 0.00000 -0.00001 -0.00001 -2.47789 D20 -0.00287 -0.00000 0.00000 -0.00000 -0.00000 -0.00287 D21 3.13049 0.00000 0.00000 0.00000 0.00000 3.13049 D22 -0.00180 0.00000 0.00000 0.00000 0.00000 -0.00180 D23 -3.13501 0.00000 0.00000 0.00000 0.00000 -3.13501 D24 0.00589 -0.00000 0.00000 -0.00000 -0.00000 0.00589 D25 3.13429 -0.00000 0.00000 -0.00000 -0.00000 3.13429 D26 -0.00628 -0.00000 0.00000 0.00000 0.00000 -0.00628 D27 -3.13868 -0.00000 0.00000 -0.00001 -0.00001 -3.13869 D28 0.01062 -0.00000 0.00000 -0.00000 -0.00000 0.01062 D29 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3.14144 D120 -0.00298 0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12265 -0.00000 0.00000 -0.00000 -0.00000 3.12265 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13695 -0.00000 0.00000 0.00000 0.00000 -3.13695 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000203 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.396802D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902558 8.103170 6.706900 2 9 0 -1.698143 11.030764 3.033307 3 9 0 2.321065 9.169922 -0.074328 4 8 0 1.177346 8.315352 4.492194 5 7 0 1.079660 11.286625 4.980821 6 7 0 2.365378 11.070329 5.325890 7 7 0 2.158749 13.024926 4.211952 8 7 0 -0.480472 7.326284 6.511768 9 7 0 3.576952 4.014935 12.028660 10 6 0 2.968330 12.140039 4.844494 11 6 0 0.977422 12.448241 4.315441 12 6 0 0.046902 10.313786 5.240812 13 6 0 0.063490 9.133611 4.239443 14 6 0 -1.258089 8.319201 4.395838 15 6 0 -1.262393 7.089513 3.487066 16 6 0 -1.427846 7.895335 5.824283 17 6 0 -2.170506 7.374881 8.072267 18 6 0 -0.877181 7.027860 7.795472 19 6 0 2.820676 4.525111 11.313121 20 6 0 0.069115 6.385340 8.712502 21 6 0 -0.209276 6.270940 10.078633 22 6 0 0.686440 5.660016 10.934120 23 6 0 1.889786 5.153195 10.432592 24 6 0 2.181268 5.264675 9.070392 25 6 0 1.275629 5.875340 8.223211 26 6 0 0.192690 9.629689 2.811838 27 6 0 1.221299 9.171735 1.994940 28 6 0 1.317618 9.628086 0.693561 29 6 0 0.423890 10.533467 0.153338 30 6 0 -0.604498 11.000349 0.960154 31 6 0 -0.698086 10.542381 2.259009 32 1 0 4.028995 12.289415 4.960886 33 1 0 0.037739 12.824081 3.946396 34 1 0 0.992101 7.854250 5.328248 35 1 0 -2.085126 8.974983 4.125259 36 1 0 -2.727338 7.232245 8.981993 37 1 0 -1.127403 6.672895 10.482566 38 1 0 0.464634 5.578249 11.988084 39 1 0 3.110511 4.871998 8.683982 40 1 0 1.494764 5.956425 7.169147 41 1 0 1.937719 8.464935 2.381636 42 1 0 0.534356 10.864926 -0.868192 43 1 0 -1.329100 11.713523 0.596335 44 1 0 -0.907570 10.831504 5.209355 45 1 0 0.199080 9.920998 6.243255 46 1 0 -0.411922 6.452173 3.721642 47 1 0 -2.177882 6.517979 3.627582 48 1 0 -1.197569 7.387335 2.442092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849403 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647102 4.215478 4.784506 0.000000 5 N 5.382545 3.402126 5.619257 3.012767 0.000000 6 N 6.201804 4.665801 5.725020 3.113899 1.348676 7 N 7.487676 4.499056 5.767113 4.818899 2.185701 8 N 2.551103 5.225474 7.390822 2.793795 4.523506 9 N 9.328388 12.568406 13.214894 9.002777 10.430051 10 C 7.364251 5.127071 5.782331 4.237921 2.077012 11 C 6.297059 3.288123 5.641172 4.141495 1.342585 12 C 3.966806 2.903845 5.893297 2.414969 1.442428 13 C 3.993444 2.856099 4.868940 1.405029 2.493534 14 C 2.844636 3.066384 5.789339 2.437344 3.822680 15 C 3.752995 3.991145 5.463771 2.909517 5.033117 16 C 1.731179 4.206366 7.104401 2.955994 4.301146 17 C 1.711879 6.243374 9.474354 4.990944 5.951668 18 C 2.538391 6.274985 8.760762 4.097605 5.467043 19 C 8.171608 11.458558 12.308447 7.974428 9.425881 20 C 3.975452 7.546948 9.488602 4.771177 6.242535 21 C 4.688221 8.631875 10.857685 6.108244 7.266783 22 C 6.059644 9.846522 11.669505 6.984999 8.200921 23 C 6.749051 10.107842 11.256796 6.767210 8.246034 24 C 6.283982 9.205651 9.944666 5.592351 7.362202 25 C 4.971888 7.896633 8.988679 4.459126 6.311379 26 C 5.204069 2.363749 3.615427 2.349602 2.869955 27 C 6.352211 3.613494 2.343365 2.640378 3.661736 28 C 7.503033 4.066538 1.344051 4.021513 4.603040 29 C 7.740852 3.611725 2.347415 4.930862 4.929694 30 C 6.833726 2.344130 3.602712 4.781159 4.368536 31 C 5.531111 1.355791 4.055043 3.669335 3.335047 32 H 8.283697 6.172509 6.164547 4.913731 3.115215 33 H 6.209084 2.657630 5.893443 4.682440 2.125889 34 H 4.138962 4.753357 5.717076 0.972583 3.451025 35 H 2.844842 2.359735 6.090077 3.348653 4.011426 36 H 2.442388 7.132661 10.547886 6.047973 6.851321 37 H 4.410500 8.649174 11.383105 6.625261 7.511779 38 H 6.753081 10.704931 12.721958 8.011745 9.059003 39 H 7.106780 9.642804 9.787919 5.758897 7.680182 40 H 4.915143 7.283457 7.967262 3.582090 5.776860 41 H 6.501312 4.497515 2.583741 2.248332 3.931154 42 H 8.764798 4.498138 2.587583 5.970553 5.889494 43 H 7.269762 2.557575 4.499266 5.745221 5.020766 44 H 3.696813 2.323767 6.411103 3.345478 2.051449 45 H 3.624862 3.890347 6.706623 2.569303 2.057692 46 H 4.223839 4.805379 5.409691 2.567286 5.213662 47 H 3.538387 4.576958 6.401364 3.903288 5.931511 48 H 4.648440 3.724874 4.678757 3.271751 5.180287 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850055 6.687987 0.000000 9 N 9.806814 12.012167 7.606827 0.000000 10 C 1.318929 1.355934 6.151932 10.862779 0.000000 11 C 2.201379 1.318640 5.760533 11.720577 2.082931 12 C 2.440272 3.587302 3.289167 9.910179 3.467998 13 C 3.198427 4.419639 2.953943 9.960780 4.224073 14 C 4.643621 5.818286 2.463276 10.008211 5.715131 15 C 5.691124 6.889036 3.133095 10.287425 6.726771 16 C 4.971673 6.463434 1.301527 8.865653 6.189011 17 C 6.463217 8.097376 2.300812 7.744388 7.715756 18 C 5.740608 7.617303 1.376347 6.843748 7.044899 19 C 8.882236 11.095567 6.465071 1.159408 9.992600 20 C 6.220217 8.288887 2.455740 5.377791 7.515551 21 C 7.228523 9.254287 3.729588 4.819511 8.481728 22 C 7.971359 10.079541 4.867785 3.501338 9.180483 23 C 7.830522 10.036576 5.070829 2.586425 9.011442 24 C 6.910920 9.155679 4.228670 3.501589 8.108533 25 C 6.047308 8.245404 2.849240 4.820646 7.316243 26 C 3.621668 4.165735 4.410023 11.310548 4.258842 27 C 4.001100 4.543241 5.167537 11.524634 4.470224 28 C 4.963501 4.962369 6.510219 12.848989 5.124940 29 C 5.550936 5.068476 7.178685 13.908858 5.573347 30 C 5.280597 4.723202 6.658419 13.740172 5.399268 31 C 4.366841 4.258935 5.336346 12.503182 4.762337 32 H 2.094521 2.144691 6.882818 10.891500 1.077437 33 H 3.224369 2.146985 6.088961 12.467961 3.140519 34 H 3.497007 5.416926 1.961616 8.143544 4.744206 35 H 5.063494 5.866859 3.314897 10.914437 6.006021 36 H 7.350764 8.954457 3.340548 7.705668 8.581724 37 H 7.624189 9.511451 4.075865 5.620152 8.857344 38 H 8.840849 10.899141 5.825710 3.483119 10.017807 39 H 7.088816 9.347467 4.861810 3.484106 8.221088 40 H 5.505232 7.690877 2.492032 5.632029 6.768492 41 H 3.954694 4.918581 4.919569 10.749635 4.542491 42 H 6.462312 5.754313 8.247161 14.916720 6.339158 43 H 6.035856 5.192067 7.413527 14.629957 6.057779 44 H 3.283719 3.899773 3.763676 10.633883 4.107066 45 H 2.618276 4.195340 2.695631 8.930985 3.814371 46 H 5.622666 7.074591 2.924648 9.531935 6.711089 47 H 6.652018 7.841443 3.442830 10.486250 7.718286 48 H 5.880078 6.795566 4.132822 11.228153 6.761246 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439159 1.547846 0.000000 14 C 4.696056 2.528904 1.560223 0.000000 15 C 5.866766 3.896899 2.549975 1.529057 0.000000 16 C 5.365712 2.892097 2.503822 1.499645 2.477763 17 C 7.054231 4.644481 4.772254 3.903893 4.682967 18 C 6.703036 4.263511 4.238442 3.656523 4.326032 19 C 10.730382 8.836035 8.881287 8.881455 9.192103 20 C 7.544398 5.242692 5.249884 4.912727 5.438195 21 C 8.531218 6.309892 6.508873 6.131031 6.725167 22 C 9.485334 7.381079 7.567868 7.321310 7.829433 23 C 9.563976 7.548675 7.585127 7.508336 7.869300 24 C 8.698415 6.686907 6.541538 6.558259 6.808992 25 C 7.652622 5.486736 5.287345 5.200093 5.508797 26 C 3.289508 2.527679 1.516853 2.516187 3.004279 27 C 4.022399 3.635818 2.525820 3.555065 3.568027 28 C 4.602936 4.770996 3.793498 4.696201 4.572142 29 C 4.614744 5.106151 4.334252 5.072557 5.081153 30 C 3.982061 4.384030 3.832056 4.406774 4.702419 31 C 3.266273 3.081950 2.546910 3.134035 3.707946 32 H 3.123128 4.454046 5.119063 6.635898 7.563724 33 H 1.077244 2.824390 3.702176 4.709046 5.898016 34 H 4.704333 2.636354 1.919526 2.479702 3.009571 35 H 4.634531 2.753615 2.157487 1.089612 2.153875 36 H 7.918874 5.584688 5.822001 4.936900 5.688643 37 H 8.707372 6.489304 6.815418 6.306795 7.009195 38 H 10.311604 8.253817 8.534808 8.253653 8.805331 39 H 9.001870 7.131211 6.870197 7.025386 7.144760 40 H 7.110201 4.980098 4.552606 4.566416 4.737460 41 H 4.530839 3.894654 2.722372 3.780401 3.654378 42 H 5.438129 6.153153 5.413603 6.115847 6.037410 43 H 4.437522 5.042204 4.676269 5.095360 5.453645 44 H 2.639339 1.086296 2.183238 2.663896 4.134571 45 H 3.272498 1.087351 2.157226 2.846410 4.213050 46 H 6.183502 4.174979 2.772047 2.157853 1.088361 47 H 6.752562 4.686185 3.498521 2.163477 1.088354 48 H 5.818315 4.236232 2.805391 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367381 0.000000 19 C 7.715938 6.598199 5.684343 0.000000 20 C 3.586473 2.530809 1.466033 4.218383 0.000000 21 C 4.714135 3.015064 2.496367 3.708435 1.398893 22 C 5.964670 4.392391 3.763910 2.446757 2.417182 23 C 6.305753 5.195478 4.257332 1.427017 2.791367 24 C 5.521169 4.938336 3.753446 2.446555 2.417678 25 C 4.140534 3.761284 2.479084 3.709155 1.398279 26 C 3.835224 6.192009 5.722827 10.258404 6.734903 27 C 4.828150 7.187971 6.530389 10.534591 7.363231 28 C 6.071599 8.466951 7.874990 11.877483 8.739428 29 C 6.522905 8.911622 8.507895 12.899057 9.517990 30 C 5.829130 8.135020 7.910537 12.682446 9.047153 31 C 4.500065 6.781965 6.560210 11.426556 7.714737 32 H 7.059072 8.501009 7.732361 10.104223 8.038245 33 H 5.474206 7.182822 7.017738 11.440554 8.010877 34 H 2.470603 4.214442 3.203799 7.088410 3.802996 35 H 2.117626 4.259870 4.326763 9.774130 5.691205 36 H 3.478434 1.076107 2.207416 6.598727 2.934284 37 H 4.825373 2.718526 2.721963 4.570572 2.155799 38 H 6.851483 5.050294 4.634634 2.667511 3.396655 39 H 6.157526 5.876033 4.619402 2.667716 3.397220 40 H 3.756286 4.032599 2.677010 4.580308 2.144386 41 H 4.848019 7.102747 6.268849 9.801697 6.920713 42 H 7.580100 9.971384 9.579905 13.921383 10.586446 43 H 6.474546 8.684546 8.601584 13.555199 9.809012 44 H 3.044653 4.662566 4.599634 9.535533 5.744070 45 H 2.631679 3.929750 3.455135 7.854419 4.314505 46 H 2.745162 4.782462 4.140528 8.473123 5.014434 47 H 2.699103 4.526540 4.395805 9.382143 5.560845 48 H 3.427872 5.713636 5.374993 10.150556 6.475070 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782773 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015553 9.053925 8.999724 7.885258 6.674643 27 C 8.706735 9.619104 9.369605 8.139329 7.047022 28 C 10.083721 11.000592 10.733162 9.484543 8.413115 29 C 10.820421 11.834049 11.694411 10.505351 9.356627 30 C 10.279599 11.387083 11.407793 10.316705 9.085846 31 C 8.923602 10.050470 10.126592 9.085142 7.826144 32 H 8.965284 9.528962 9.243453 8.345604 7.704813 33 H 8.978252 10.028605 10.214857 9.380548 8.252789 34 H 5.149401 6.027760 5.844302 4.703580 3.518136 35 H 6.802450 8.064190 8.377854 7.511514 6.139680 36 H 2.909873 4.235160 5.267306 5.289004 4.294262 37 H 1.080595 2.125994 3.378671 3.863241 3.393426 38 H 2.140089 1.080150 2.152042 3.399719 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383976 2.136478 1.079651 41 H 8.286553 9.087258 8.705620 7.418924 6.424046 42 H 11.894985 12.899953 12.734550 11.526083 10.397070 43 H 10.990437 12.148134 12.253615 11.212492 9.951796 44 H 6.707923 7.877696 8.206741 7.445678 6.197843 45 H 5.310348 6.355918 6.568178 5.796819 4.631039 46 H 6.362801 7.338511 7.212631 6.061676 4.841972 47 H 6.749258 7.894677 8.044669 7.084994 5.784421 48 H 7.780734 8.868352 8.852753 7.736704 6.467162 26 27 28 29 30 26 C 0.000000 27 C 1.391072 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390003 2.373277 2.711019 2.385951 1.380404 32 H 5.139046 5.138085 5.713519 6.260404 6.255942 33 H 3.393431 4.306811 4.736392 4.447844 3.557542 34 H 3.181755 3.591551 4.973207 5.854978 5.614919 35 H 2.709642 3.938199 4.876655 4.949767 4.038843 36 H 7.234993 8.256649 9.528895 9.938484 9.113449 37 H 8.326184 9.154255 10.513606 11.135685 10.472660 38 H 10.034521 10.646530 12.028925 12.830318 12.335212 39 H 8.101320 8.173135 9.470041 10.584992 10.536389 40 H 5.845889 6.097985 7.446187 8.444979 8.270409 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898796 4.197544 5.176106 5.236881 4.263340 45 H 3.443767 4.433340 5.668865 6.124766 5.451779 46 H 3.360046 3.611776 4.716674 5.485284 5.324360 47 H 3.995972 4.611114 5.522660 5.913014 5.448151 48 H 2.664147 3.038906 3.795325 4.214934 3.949904 31 32 33 34 35 31 C 0.000000 32 H 5.718178 0.000000 33 H 2.931700 4.152732 0.000000 34 H 4.416221 5.387798 5.245907 0.000000 35 H 2.804194 7.004727 4.399329 3.488918 0.000000 36 H 7.763593 9.348385 8.016952 5.250806 5.199754 37 H 9.098578 9.413962 9.050755 5.696919 6.828777 38 H 10.984053 10.350166 10.832962 7.057749 8.936615 39 H 9.377576 8.350037 9.753064 4.964115 8.038102 40 H 7.067464 7.169763 7.724878 2.691342 5.585030 41 H 3.358316 5.064841 5.006052 3.154307 4.414029 42 H 3.376734 6.944049 5.221606 6.904315 5.947110 43 H 2.129375 6.934706 3.784772 6.532455 4.530395 44 H 2.971871 5.153340 2.541463 3.533685 2.451239 45 H 4.131010 4.682106 3.705332 2.395322 3.255526 46 H 4.353273 7.438472 6.391707 2.553093 3.054028 47 H 4.500956 8.579772 6.691602 3.837535 2.508617 48 H 3.199581 7.595504 5.774696 3.652747 2.478192 36 37 38 39 40 36 H 0.000000 37 H 2.263710 0.000000 38 H 4.686253 2.449371 0.000000 39 H 6.303971 4.943486 4.291451 0.000000 40 H 4.768676 4.285771 4.942301 2.466038 0.000000 41 H 8.176001 8.844854 10.138382 7.348755 5.423015 42 H 10.993687 12.213692 13.900994 11.567013 9.466498 43 H 9.610213 11.098927 13.062581 11.485932 9.182606 44 H 5.522592 6.719309 8.685091 7.983340 5.777404 45 H 4.826385 5.502861 7.206458 6.318700 4.272459 46 H 5.800082 6.802258 8.358598 6.287233 3.970707 47 H 5.429713 6.936735 8.818388 7.499568 5.132870 48 H 6.718225 8.072457 9.857063 7.990473 5.625053 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517424 0.000000 44 H 4.657501 6.246346 4.715464 0.000000 45 H 4.478291 7.181650 6.118513 1.767102 0.000000 46 H 3.371593 6.436956 6.187937 4.651612 4.331812 47 H 4.720295 6.816463 6.074749 4.766781 4.906346 48 H 3.315856 5.104035 4.705318 4.427657 4.776915 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389120 0.0704131 0.0657429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6405241583 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6006723188 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1665. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3190 440. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1665. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 3230 2937. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000083 0.000005659 0.000002120 2 9 0.000002909 0.000004234 0.000001990 3 9 -0.000002650 -0.000002427 -0.000001313 4 8 -0.000001055 -0.000001332 -0.000000694 5 7 0.000004679 -0.000000976 0.000000050 6 7 0.000004642 -0.000003746 -0.000000850 7 7 0.000007176 -0.000002913 -0.000000131 8 7 -0.000001470 0.000001223 0.000000442 9 7 -0.000003557 -0.000007457 -0.000003245 10 6 0.000006338 -0.000004841 -0.000001089 11 6 0.000006300 -0.000001091 0.000000300 12 6 0.000003070 0.000000557 0.000000637 13 6 0.000000219 0.000000783 0.000000214 14 6 -0.000001103 0.000003202 0.000001052 15 6 -0.000004029 0.000003350 0.000000774 16 6 -0.000000954 0.000003247 0.000000981 17 6 -0.000000100 0.000003927 0.000001441 18 6 -0.000001021 0.000001638 0.000000745 19 6 -0.000003270 -0.000005857 -0.000002701 20 6 -0.000001694 -0.000000201 -0.000000385 21 6 -0.000000834 -0.000000048 -0.000000245 22 6 -0.000001416 -0.000001891 -0.000000873 23 6 -0.000002668 -0.000003971 -0.000001848 24 6 -0.000003373 -0.000004197 -0.000002032 25 6 -0.000003047 -0.000002278 -0.000001219 26 6 0.000000128 0.000000928 0.000000283 27 6 -0.000001387 -0.000000782 -0.000000376 28 6 -0.000001386 -0.000000706 -0.000000356 29 6 -0.000000055 0.000001025 0.000000361 30 6 0.000001333 0.000002734 0.000001313 31 6 0.000001590 0.000002511 0.000001255 32 1 0.000006574 -0.000006653 -0.000001757 33 1 0.000006937 0.000000862 0.000001228 34 1 -0.000001293 -0.000001204 -0.000000564 35 1 -0.000000111 0.000004726 0.000001826 36 1 0.000000099 0.000004830 0.000001862 37 1 0.000000143 0.000001512 0.000000622 38 1 -0.000000795 -0.000001725 -0.000000770 39 1 -0.000004406 -0.000005808 -0.000002784 40 1 -0.000003471 -0.000002509 -0.000001406 41 1 -0.000002276 -0.000002254 -0.000001166 42 1 -0.000000176 0.000001070 0.000000371 43 1 0.000002414 0.000004160 0.000001876 44 1 0.000004085 0.000002329 0.000001389 45 1 0.000003098 0.000000088 0.000000432 46 1 -0.000005023 0.000001766 0.000000059 47 1 -0.000004972 0.000005012 0.000001320 48 1 -0.000004224 0.000003495 0.000000862 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007457 RMS 0.000002781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000228 RMS 0.000000049 Search for a local minimum. Step number 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= -2.09D-11 DEPred=-1.40D-11 R= 1.50D+00 Trust test= 1.50D+00 RLast= 9.52D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-3.85516394D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18302830D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003813 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 -0.00000 0.00000 0.00000 0.00000 3.27146 R2 3.23498 0.00000 0.00000 -0.00000 -0.00000 3.23498 R3 2.56207 -0.00000 0.00000 -0.00000 -0.00000 2.56207 R4 2.53989 0.00000 0.00000 0.00000 0.00000 2.53989 R5 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R6 1.83792 0.00000 0.00000 -0.00000 -0.00000 1.83791 R7 2.54863 0.00000 0.00000 0.00000 0.00000 2.54863 R8 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R9 2.72579 0.00000 0.00000 0.00000 0.00000 2.72579 R10 2.49241 -0.00000 0.00000 0.00000 0.00000 2.49241 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49187 -0.00000 0.00000 0.00000 0.00000 2.49187 R13 2.45953 0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19096 0.00000 0.00000 0.00000 0.00000 2.19096 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05480 0.00000 0.00000 -0.00000 -0.00000 2.05480 R21 2.94839 -0.00000 0.00000 -0.00000 -0.00000 2.94839 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 -0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05907 -0.00000 0.00000 0.00000 0.00000 2.05907 R26 2.05670 -0.00000 0.00000 -0.00000 -0.00000 2.05670 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58397 -0.00000 0.00000 -0.00000 -0.00000 2.58397 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69667 0.00000 0.00000 -0.00000 -0.00000 2.69667 R33 2.64352 -0.00000 0.00000 0.00000 0.00000 2.64352 R34 2.64236 -0.00000 0.00000 -0.00000 -0.00000 2.64236 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64321 -0.00000 0.00000 0.00000 0.00000 2.64321 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64087 0.00000 0.00000 -0.00000 -0.00000 2.64087 R40 2.61221 0.00000 0.00000 0.00000 0.00000 2.61221 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62874 -0.00000 0.00000 -0.00000 -0.00000 2.62874 R44 2.62672 -0.00000 0.00000 -0.00000 -0.00000 2.62672 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 -0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85433 0.00000 0.00000 -0.00000 -0.00000 1.85433 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12737 -0.00000 0.00000 -0.00000 -0.00000 2.12737 A5 2.23743 -0.00000 0.00000 -0.00000 -0.00000 2.23743 A6 1.78478 -0.00000 0.00000 0.00000 0.00000 1.78478 A7 1.78531 0.00000 0.00000 0.00000 0.00000 1.78531 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01154 -0.00000 0.00000 -0.00000 -0.00000 2.01154 A10 2.12122 0.00000 0.00000 0.00000 0.00000 2.12122 A11 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A12 1.92736 0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13894 0.00000 0.00000 0.00000 0.00000 2.13895 A14 2.21680 -0.00000 0.00000 -0.00000 -0.00000 2.21680 A15 1.97138 -0.00000 0.00000 -0.00000 -0.00000 1.97138 A16 1.87805 0.00000 0.00000 -0.00000 -0.00000 1.87805 A17 1.88557 0.00000 0.00000 0.00000 0.00000 1.88557 A18 1.93271 0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.89600 0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89846 -0.00000 0.00000 -0.00000 -0.00000 1.89845 A21 1.91363 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000219 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.780523D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902573 8.103135 6.706888 2 9 0 -1.698130 11.030779 3.033327 3 9 0 2.321040 9.169915 -0.074343 4 8 0 1.177342 8.315332 4.492180 5 7 0 1.079683 11.286610 4.980816 6 7 0 2.365407 11.070296 5.325852 7 7 0 2.158771 13.024913 4.211949 8 7 0 -0.480472 7.326293 6.511771 9 7 0 3.576960 4.014983 12.028684 10 6 0 2.968358 12.140008 4.844459 11 6 0 0.977440 12.448235 4.315454 12 6 0 0.046922 10.313776 5.240815 13 6 0 0.063492 9.133604 4.239441 14 6 0 -1.258093 8.319205 4.395839 15 6 0 -1.262415 7.089523 3.487061 16 6 0 -1.427849 7.895334 5.824282 17 6 0 -2.170522 7.374847 8.072255 18 6 0 -0.877188 7.027850 7.795470 19 6 0 2.820681 4.525148 11.313141 20 6 0 0.069111 6.385340 8.712505 21 6 0 -0.209308 6.270893 10.078626 22 6 0 0.686410 5.659981 10.934118 23 6 0 1.889788 5.153218 10.432606 24 6 0 2.181298 5.264745 9.070416 25 6 0 1.275656 5.875398 8.223229 26 6 0 0.192688 9.629688 2.811837 27 6 0 1.221288 9.171728 1.994932 28 6 0 1.317603 9.628086 0.693554 29 6 0 0.423881 10.533478 0.153341 30 6 0 -0.604498 11.000366 0.960167 31 6 0 -0.698082 10.542392 2.259019 32 1 0 4.029027 12.289373 4.960830 33 1 0 0.037753 12.824090 3.946435 34 1 0 0.992101 7.854237 5.328239 35 1 0 -2.085125 8.974997 4.125268 36 1 0 -2.727360 7.232195 8.981974 37 1 0 -1.127461 6.672801 10.482548 38 1 0 0.464582 5.578178 11.988075 39 1 0 3.110565 4.872114 8.684017 40 1 0 1.494814 5.956518 7.169173 41 1 0 1.937703 8.464919 2.381618 42 1 0 0.534343 10.864941 -0.868187 43 1 0 -1.329095 11.713548 0.596355 44 1 0 -0.907547 10.831500 5.209368 45 1 0 0.199107 9.920983 6.243255 46 1 0 -0.411947 6.452175 3.721627 47 1 0 -2.177907 6.517995 3.627581 48 1 0 -1.197597 7.387350 2.442088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849416 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647113 4.215477 4.784506 0.000000 5 N 5.382582 3.402117 5.619253 3.012772 0.000000 6 N 6.201848 4.665786 5.724992 3.113894 1.348677 7 N 7.487711 4.499044 5.767118 4.818910 2.185701 8 N 2.551103 5.225465 7.390827 2.793795 4.523496 9 N 9.328389 12.568390 13.214913 9.002781 10.430024 10 C 7.364293 5.127056 5.782309 4.237923 2.077012 11 C 6.297091 3.288116 5.641185 4.141507 1.342585 12 C 3.966840 2.903843 5.893296 2.414970 1.442428 13 C 3.993457 2.856098 4.868940 1.405029 2.493534 14 C 2.844634 3.066383 5.789338 2.437343 3.822680 15 C 3.752974 3.991143 5.463770 2.909516 5.033117 16 C 1.731180 4.206365 7.104401 2.955996 4.301151 17 C 1.711879 6.243380 9.474358 4.990955 5.951698 18 C 2.538392 6.274981 8.760768 4.097612 5.467051 19 C 8.171609 11.458543 12.308465 7.974432 9.425857 20 C 3.975452 7.546940 9.488612 4.771183 6.242532 21 C 4.688219 8.631879 10.857706 6.108265 7.266813 22 C 6.059643 9.846522 11.669528 6.985017 8.200940 23 C 6.749051 10.107828 11.256812 6.767215 8.246015 24 C 6.283984 9.205626 9.944672 5.592338 7.362149 25 C 4.971890 7.896610 8.988681 4.459111 6.311328 26 C 5.204077 2.363748 3.615427 2.349602 2.869951 27 C 6.352216 3.613493 2.343365 2.640378 3.661732 28 C 7.503035 4.066538 1.344051 4.021512 4.603034 29 C 7.740855 3.611725 2.347415 4.930862 4.929685 30 C 6.833732 2.344130 3.602713 4.781159 4.368526 31 C 5.531120 1.355791 4.055043 3.669335 3.335039 32 H 8.283742 6.172491 6.164512 4.913730 3.115215 33 H 6.209109 2.657634 5.893475 4.682456 2.125890 34 H 4.138974 4.753355 5.717079 0.972583 3.451022 35 H 2.844841 2.359733 6.090076 3.348652 4.011424 36 H 2.442387 7.132668 10.547890 6.047985 6.851358 37 H 4.410497 8.649193 11.383132 6.625295 7.511842 38 H 6.753079 10.704938 12.721987 8.011771 9.059041 39 H 7.106782 9.642769 9.787917 5.758871 7.680100 40 H 4.915148 7.283422 7.967252 3.582050 5.776774 41 H 6.501316 4.497515 2.583741 2.248332 3.931153 42 H 8.764800 4.498138 2.587584 5.970552 5.889486 43 H 7.269768 2.557575 4.499266 5.745220 5.020755 44 H 3.696846 2.323766 6.411104 3.345478 2.051449 45 H 3.624906 3.890346 6.706620 2.569304 2.057694 46 H 4.223821 4.805376 5.409688 2.567284 5.213662 47 H 3.538352 4.576958 6.401364 3.903286 5.931511 48 H 4.648420 3.724872 4.678757 3.271752 5.180286 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850051 6.687979 0.000000 9 N 9.806797 12.012138 7.606829 0.000000 10 C 1.318929 1.355934 6.151928 10.862758 0.000000 11 C 2.201379 1.318640 5.760522 11.720545 2.082932 12 C 2.440272 3.587302 3.289153 9.910152 3.467998 13 C 3.198418 4.419642 2.953939 9.960775 4.224070 14 C 4.643617 5.818287 2.463278 10.008216 5.715128 15 C 5.691116 6.889037 3.133109 10.287452 6.726766 16 C 4.971681 6.463439 1.301527 8.865654 6.189019 17 C 6.463260 8.097406 2.300812 7.744389 7.715797 18 C 5.740627 7.617311 1.376348 6.843749 7.044916 19 C 8.882222 11.095542 6.465073 1.159408 9.992585 20 C 6.220226 8.288885 2.455740 5.377792 7.515559 21 C 7.228574 9.254322 3.729591 4.819511 8.481779 22 C 7.971398 10.079564 4.867788 3.501338 9.180522 23 C 7.830514 10.036558 5.070830 2.586425 9.011433 24 C 6.910867 9.155622 4.228671 3.501590 8.108478 25 C 6.047257 8.245352 2.849240 4.820646 7.316192 26 C 3.621648 4.165735 4.410021 11.310547 4.258827 27 C 4.001075 4.543245 5.167539 11.524643 4.470207 28 C 4.963472 4.962369 6.510221 12.849000 5.124916 29 C 5.550907 5.068471 7.178686 13.908862 5.573320 30 C 5.280572 4.723192 6.658417 13.740169 5.399242 31 C 4.366819 4.258927 5.336342 12.503175 4.762317 32 H 2.094521 2.144691 6.882816 10.891485 1.077437 33 H 3.224369 2.146985 6.088948 12.467923 3.140519 34 H 3.497001 5.416928 1.961618 8.143545 4.744204 35 H 5.063489 5.866855 3.314896 10.914437 6.006016 36 H 7.350817 8.954495 3.340548 7.705669 8.581775 37 H 7.624277 9.511522 4.075869 5.620152 8.857434 38 H 8.840911 10.899187 5.825713 3.483120 10.017872 39 H 7.088723 9.347376 4.861809 3.484106 8.220992 40 H 5.505133 7.690788 2.492030 5.632028 6.768395 41 H 3.954673 4.918591 4.919573 10.749650 4.542480 42 H 6.462283 5.754306 8.247162 14.916727 6.339129 43 H 6.035832 5.192052 7.413523 14.629950 6.057752 44 H 3.283720 3.899770 3.763659 10.633850 4.107066 45 H 2.618283 4.195339 2.695616 8.930952 3.814375 46 H 5.622658 7.074595 2.924668 9.531972 6.711085 47 H 6.652013 7.841444 3.442845 10.486281 7.718282 48 H 5.880067 6.795567 4.132835 11.228182 6.761237 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439166 1.547847 0.000000 14 C 4.696058 2.528905 1.560222 0.000000 15 C 5.866770 3.896899 2.549975 1.529058 0.000000 16 C 5.365715 2.892101 2.503824 1.499645 2.477762 17 C 7.054253 4.644504 4.772264 3.903892 4.682956 18 C 6.703039 4.263513 4.238445 3.656525 4.326036 19 C 10.730353 8.836011 8.881283 8.881460 9.192128 20 C 7.544390 5.242683 5.249884 4.912729 5.438207 21 C 8.531241 6.309910 6.508887 6.131036 6.725170 22 C 9.485347 7.381087 7.567878 7.321315 7.829443 23 C 9.563953 7.548655 7.585124 7.508340 7.869323 24 C 8.698360 6.686861 6.541520 6.558262 6.809025 25 C 7.652570 5.486691 5.287326 5.200096 5.508829 26 C 3.289515 2.527678 1.516853 2.516186 3.004279 27 C 4.022410 3.635817 2.525820 3.555064 3.568026 28 C 4.602947 4.770994 3.793498 4.696200 4.572141 29 C 4.614749 5.106149 4.334252 5.072556 5.081152 30 C 3.982061 4.384028 3.832056 4.406773 4.702419 31 C 3.266273 3.081948 2.546909 3.134034 3.707946 32 H 3.123128 4.454047 5.119057 6.635893 7.563716 33 H 1.077243 2.824390 3.702189 4.709051 5.898027 34 H 4.704335 2.636349 1.919525 2.479705 3.009579 35 H 4.634529 2.753615 2.157486 1.089612 2.153875 36 H 7.918903 5.584716 5.822012 4.936899 5.688628 37 H 8.707428 6.489348 6.815446 6.306801 7.009188 38 H 10.311635 8.253838 8.534826 8.253659 8.805335 39 H 9.001787 7.131145 6.870168 7.025388 7.144803 40 H 7.110118 4.980025 4.552569 4.566417 4.737506 41 H 4.530854 3.894654 2.722372 3.780401 3.654377 42 H 5.438134 6.153151 5.413603 6.115846 6.037409 43 H 4.437518 5.042201 4.676268 5.095359 5.453645 44 H 2.639335 1.086296 2.183238 2.663895 4.134570 45 H 3.272495 1.087351 2.157227 2.846413 4.213054 46 H 6.183508 4.174980 2.772045 2.157853 1.088361 47 H 6.752565 4.686186 3.498521 2.163478 1.088354 48 H 5.818320 4.236233 2.805392 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715940 6.598199 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714137 3.015061 2.496367 3.708435 1.398893 22 C 5.964672 4.392389 3.763910 2.446757 2.417182 23 C 6.305755 5.195479 4.257333 1.427017 2.791368 24 C 5.521170 4.938338 3.753447 2.446555 2.417678 25 C 4.140534 3.761287 2.479084 3.709155 1.398278 26 C 3.835225 6.192016 5.722830 10.258404 6.734905 27 C 4.828150 7.187977 6.530395 10.534600 7.363237 28 C 6.071599 8.466955 7.874995 11.877494 8.739434 29 C 6.522905 8.911626 8.507898 12.899062 9.517993 30 C 5.829130 8.135024 7.910538 12.682444 9.047152 31 C 4.500064 6.781971 6.560211 11.426550 7.714735 32 H 7.059081 8.501055 7.732383 10.104214 8.038259 33 H 5.474207 7.182835 7.017733 11.440519 8.010862 34 H 2.470608 4.214454 3.203807 7.088412 3.803002 35 H 2.117625 4.259868 4.326762 9.774130 5.691203 36 H 3.478433 1.076107 2.207416 6.598728 2.934284 37 H 4.825376 2.718521 2.721964 4.570572 2.155799 38 H 6.851485 5.050291 4.634634 2.667511 3.396655 39 H 6.157527 5.876036 4.619403 2.667716 3.397220 40 H 3.756287 4.032604 2.677011 4.580307 2.144386 41 H 4.848020 7.102754 6.268856 9.801711 6.920723 42 H 7.580100 9.971387 9.579908 13.921389 10.586450 43 H 6.474546 8.684550 8.601583 13.555193 9.809010 44 H 3.044652 4.662583 4.599630 9.535502 5.744055 45 H 2.631687 3.929782 3.455141 7.854389 4.314494 46 H 2.745164 4.782455 4.140537 8.473158 5.014454 47 H 2.699101 4.526519 4.395807 9.382172 5.560857 48 H 3.427872 5.713626 5.374998 10.150583 6.475083 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421629 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015567 9.053937 8.999724 7.885246 6.674629 27 C 8.706754 9.619122 9.369613 8.139325 7.047016 28 C 10.083738 11.000610 10.733171 9.484542 8.413111 29 C 10.820436 11.834063 11.694415 10.505345 9.356619 30 C 10.279610 11.387092 11.407791 10.316692 9.085832 31 C 8.923612 10.050477 10.126587 9.085125 7.826127 32 H 8.965345 9.529013 9.243450 8.345549 7.704763 33 H 8.978262 10.028605 10.214828 9.380493 8.252738 34 H 5.149421 6.027776 5.844305 4.703567 3.518121 35 H 6.802450 8.064191 8.377853 7.511512 6.139678 36 H 2.909868 4.235156 5.267307 5.289008 4.294267 37 H 1.080595 2.125993 3.378670 3.863240 3.393426 38 H 2.140088 1.080150 2.152042 3.399719 3.862673 39 H 3.863039 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286575 9.087280 8.705633 7.418926 6.424044 42 H 11.894999 12.899967 12.734556 11.526079 10.397064 43 H 10.990445 12.148139 12.253610 11.212476 9.951781 44 H 6.707931 7.877694 8.206715 7.445630 6.197796 45 H 5.310369 6.355926 6.568153 5.796763 4.630984 46 H 6.362811 7.338528 7.212663 6.061720 4.842014 47 H 6.749253 7.894680 8.044694 7.085037 5.784463 48 H 7.780739 8.868363 8.852777 7.736738 6.467192 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390002 2.373276 2.711019 2.385951 1.380404 32 H 5.139026 5.138060 5.713486 6.260367 6.255909 33 H 3.393453 4.306839 4.736422 4.447871 3.557563 34 H 3.181755 3.591552 4.973208 5.854979 5.614919 35 H 2.709641 3.938198 4.876653 4.949765 4.038842 36 H 7.235001 8.256656 9.528900 9.938488 9.113454 37 H 8.326210 9.154282 10.513632 11.135708 10.472681 38 H 10.034540 10.646554 12.028949 12.830338 12.335226 39 H 8.101297 8.173121 9.470031 10.584977 10.536367 40 H 5.845860 6.097964 7.446171 8.444960 8.270385 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140641 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898797 4.197545 5.176107 5.236882 4.263340 45 H 3.443766 4.433339 5.668863 6.124764 5.451777 46 H 3.360043 3.611773 4.716670 5.485281 5.324357 47 H 3.995972 4.611114 5.522660 5.913015 5.448152 48 H 2.664148 3.038907 3.795325 4.214934 3.949903 31 32 33 34 35 31 C 0.000000 32 H 5.718154 0.000000 33 H 2.931718 4.152732 0.000000 34 H 4.416220 5.387795 5.245913 0.000000 35 H 2.804193 7.004720 4.399330 3.488920 0.000000 36 H 7.763600 9.348444 8.016969 5.250819 5.199751 37 H 9.098600 9.414065 9.050793 5.696949 6.828780 38 H 10.984067 10.350245 10.832977 7.057771 8.936617 39 H 9.377549 8.349935 9.752988 4.964090 8.038099 40 H 7.067435 7.169663 7.724805 2.691300 5.585028 41 H 3.358316 5.064822 5.006080 3.154310 4.414028 42 H 3.376734 6.944010 5.221633 6.904316 5.947109 43 H 2.129375 6.934673 3.784787 6.532454 4.530394 44 H 2.971871 5.153341 2.541457 3.533679 2.451238 45 H 4.131009 4.682112 3.705327 2.395314 3.255530 46 H 4.353271 7.438465 6.391719 2.553103 3.054028 47 H 4.500957 8.579766 6.691610 3.837542 2.508617 48 H 3.199581 7.595491 5.774711 3.652756 2.478190 36 37 38 39 40 36 H 0.000000 37 H 2.263696 0.000000 38 H 4.686247 2.449370 0.000000 39 H 6.303977 4.943485 4.291451 0.000000 40 H 4.768684 4.285771 4.942300 2.466036 0.000000 41 H 8.176008 8.844884 10.138411 7.348747 5.422998 42 H 10.993690 12.213715 13.901015 11.567001 9.466482 43 H 9.610217 11.098946 13.062593 11.485908 9.182581 44 H 5.522614 6.719343 8.685102 7.983275 5.777337 45 H 4.826424 5.502915 7.206482 6.318621 4.272372 46 H 5.800071 6.802256 8.358609 6.287289 3.970767 47 H 5.429687 6.936711 8.818382 7.499626 5.132933 48 H 6.718211 8.072453 9.857069 7.990516 5.625095 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657502 6.246347 4.715464 0.000000 45 H 4.478290 7.181647 6.118511 1.767101 0.000000 46 H 3.371589 6.436953 6.187935 4.651611 4.331816 47 H 4.720294 6.816464 6.074750 4.766780 4.906350 48 H 3.315858 5.104035 4.705317 4.427656 4.776919 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389121 0.0704132 0.0657428 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6405136593 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6006618192 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= 0.000002 -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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 3.59D-15 for 1301 829. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.98D-15 for 1211 313. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000005647 0.000002236 2 9 0.000002857 0.000004324 0.000002008 3 9 -0.000002750 -0.000002373 -0.000001230 4 8 -0.000001086 -0.000001343 -0.000000577 5 7 0.000004677 -0.000001445 0.000000072 6 7 0.000004561 -0.000003682 -0.000000842 7 7 0.000007490 -0.000003179 -0.000000499 8 7 -0.000001443 0.000001294 0.000000182 9 7 -0.000003686 -0.000007415 -0.000003342 10 6 0.000006084 -0.000004546 -0.000000937 11 6 0.000006485 -0.000000792 0.000000632 12 6 0.000003135 0.000000550 0.000000581 13 6 0.000000286 0.000000855 0.000000402 14 6 -0.000001110 0.000003123 0.000001113 15 6 -0.000004003 0.000003375 0.000000814 16 6 -0.000000875 0.000003070 0.000001179 17 6 -0.000000337 0.000004049 0.000001569 18 6 -0.000001188 0.000001712 0.000000398 19 6 -0.000003129 -0.000005895 -0.000002626 20 6 -0.000001592 -0.000000263 -0.000000267 21 6 -0.000000866 -0.000000060 -0.000000029 22 6 -0.000001376 -0.000001862 -0.000000911 23 6 -0.000002713 -0.000003957 -0.000001854 24 6 -0.000003478 -0.000004200 -0.000002075 25 6 -0.000002793 -0.000002411 -0.000001272 26 6 0.000000175 0.000000814 0.000000390 27 6 -0.000001189 -0.000000880 -0.000000524 28 6 -0.000001338 -0.000000720 -0.000000518 29 6 -0.000000043 0.000001038 0.000000401 30 6 0.000001374 0.000002740 0.000001181 31 6 0.000001396 0.000002630 0.000001121 32 1 0.000006535 -0.000006662 -0.000001758 33 1 0.000006750 0.000000898 0.000001150 34 1 -0.000001333 -0.000001140 -0.000000672 35 1 -0.000000119 0.000004734 0.000001802 36 1 0.000000125 0.000004811 0.000001878 37 1 0.000000147 0.000001579 0.000000613 38 1 -0.000000790 -0.000001701 -0.000000759 39 1 -0.000004427 -0.000005826 -0.000002783 40 1 -0.000003516 -0.000002519 -0.000001393 41 1 -0.000002276 -0.000002235 -0.000001134 42 1 -0.000000170 0.000001056 0.000000405 43 1 0.000002413 0.000004144 0.000001900 44 1 0.000004072 0.000002318 0.000001416 45 1 0.000003135 0.000000067 0.000000381 46 1 -0.000005039 0.000001769 0.000000055 47 1 -0.000004969 0.000005025 0.000001321 48 1 -0.000004202 0.000003482 0.000000801 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007490 RMS 0.000002782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000129 RMS 0.000000038 Search for a local minimum. Step number 234 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 234 DE= -3.55D-11 DEPred=-1.78D-11 R= 1.99D+00 Trust test= 1.99D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-3.13510081D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18302827D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003480 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 0.00000 0.00000 -0.00000 -0.00000 3.27146 R2 3.23498 -0.00000 0.00000 0.00000 0.00000 3.23498 R3 2.56207 0.00000 0.00000 0.00000 0.00000 2.56207 R4 2.53989 -0.00000 0.00000 -0.00000 -0.00000 2.53989 R5 2.65512 -0.00000 0.00000 -0.00000 -0.00000 2.65512 R6 1.83791 -0.00000 0.00000 0.00000 0.00000 1.83791 R7 2.54863 -0.00000 0.00000 0.00000 0.00000 2.54863 R8 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R9 2.72579 -0.00000 0.00000 -0.00000 -0.00000 2.72579 R10 2.49241 0.00000 0.00000 -0.00000 -0.00000 2.49241 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49187 0.00000 0.00000 -0.00000 -0.00000 2.49187 R13 2.45953 -0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60092 0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19096 -0.00000 0.00000 -0.00000 -0.00000 2.19096 R16 2.03606 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2.64236 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R38 2.04119 -0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64087 0.00000 0.00000 0.00000 0.00000 2.64087 R40 2.61221 -0.00000 0.00000 -0.00000 -0.00000 2.61221 R41 2.04143 -0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62874 0.00000 0.00000 0.00000 0.00000 2.62874 R44 2.62672 0.00000 0.00000 0.00000 0.00000 2.62672 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85433 -0.00000 0.00000 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-0.00000 -0.00000 3.13376 D102 -0.00917 -0.00000 0.00000 -0.00000 -0.00000 -0.00917 D103 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D104 3.13876 -0.00000 0.00000 -0.00000 -0.00000 3.13876 D105 0.02865 0.00000 0.00000 0.00000 0.00000 0.02865 D106 -3.13394 -0.00000 0.00000 0.00000 0.00000 -3.13394 D107 -3.11940 0.00000 0.00000 0.00000 0.00000 -3.11940 D108 0.00120 -0.00000 0.00000 -0.00000 -0.00000 0.00120 D109 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D110 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D111 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D112 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D113 -3.13827 0.00000 0.00000 -0.00000 -0.00000 -3.13827 D114 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D115 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D116 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D117 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D118 3.13423 -0.00000 0.00000 0.00000 0.00000 3.13423 D119 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12265 -0.00000 0.00000 -0.00000 -0.00000 3.12265 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000201 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.510913D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902559 8.103167 6.706899 2 9 0 -1.698141 11.030766 3.033310 3 9 0 2.321061 9.169921 -0.074330 4 8 0 1.177346 8.315350 4.492192 5 7 0 1.079662 11.286624 4.980821 6 7 0 2.365381 11.070327 5.325886 7 7 0 2.158751 13.024925 4.211950 8 7 0 -0.480472 7.326285 6.511768 9 7 0 3.576951 4.014938 12.028663 10 6 0 2.968333 12.140037 4.844491 11 6 0 0.977423 12.448240 4.315442 12 6 0 0.046905 10.313785 5.240813 13 6 0 0.063491 9.133610 4.239443 14 6 0 -1.258089 8.319201 4.395838 15 6 0 -1.262394 7.089514 3.487065 16 6 0 -1.427846 7.895335 5.824283 17 6 0 -2.170507 7.374878 8.072266 18 6 0 -0.877182 7.027859 7.795472 19 6 0 2.820676 4.525114 11.313123 20 6 0 0.069114 6.385340 8.712503 21 6 0 -0.209279 6.270936 10.078632 22 6 0 0.686436 5.660013 10.934120 23 6 0 1.889785 5.153196 10.432593 24 6 0 2.181271 5.264680 9.070394 25 6 0 1.275632 5.875345 8.223213 26 6 0 0.192690 9.629689 2.811837 27 6 0 1.221298 9.171735 1.994939 28 6 0 1.317615 9.628087 0.693559 29 6 0 0.423888 10.533468 0.153338 30 6 0 -0.604499 11.000351 0.960156 31 6 0 -0.698086 10.542382 2.259010 32 1 0 4.028998 12.289412 4.960881 33 1 0 0.037740 12.824081 3.946399 34 1 0 0.992102 7.854249 5.328247 35 1 0 -2.085125 8.974984 4.125260 36 1 0 -2.727340 7.232240 8.981991 37 1 0 -1.127409 6.672887 10.482564 38 1 0 0.464628 5.578243 11.988084 39 1 0 3.110515 4.872008 8.683986 40 1 0 1.494769 5.956433 7.169150 41 1 0 1.937717 8.464933 2.381633 42 1 0 0.534353 10.864928 -0.868192 43 1 0 -1.329100 11.713525 0.596337 44 1 0 -0.907568 10.831504 5.209357 45 1 0 0.199084 9.920996 6.243255 46 1 0 -0.411924 6.452173 3.721641 47 1 0 -2.177883 6.517980 3.627582 48 1 0 -1.197570 7.387336 2.442091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849403 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647104 4.215477 4.784506 0.000000 5 N 5.382548 3.402125 5.619257 3.012768 0.000000 6 N 6.201808 4.665800 5.725019 3.113899 1.348677 7 N 7.487679 4.499054 5.767114 4.818899 2.185701 8 N 2.551103 5.225473 7.390823 2.793796 4.523505 9 N 9.328388 12.568405 13.214898 9.002779 10.430050 10 C 7.364255 5.127069 5.782331 4.237921 2.077012 11 C 6.297062 3.288121 5.641173 4.141496 1.342585 12 C 3.966809 2.903845 5.893297 2.414969 1.442428 13 C 3.993445 2.856099 4.868940 1.405029 2.493534 14 C 2.844636 3.066384 5.789339 2.437343 3.822680 15 C 3.752993 3.991145 5.463771 2.909517 5.033117 16 C 1.731180 4.206366 7.104401 2.955995 4.301147 17 C 1.711879 6.243374 9.474355 4.990946 5.951671 18 C 2.538391 6.274984 8.760763 4.097606 5.467044 19 C 8.171608 11.458557 12.308450 7.974429 9.425880 20 C 3.975452 7.546947 9.488603 4.771178 6.242535 21 C 4.688220 8.631875 10.857688 6.108246 7.266786 22 C 6.059644 9.846522 11.669508 6.985001 8.200923 23 C 6.749051 10.107840 11.256799 6.767211 8.246033 24 C 6.283982 9.205649 9.944669 5.592351 7.362198 25 C 4.971888 7.896631 8.988681 4.459126 6.311375 26 C 5.204069 2.363748 3.615427 2.349602 2.869955 27 C 6.352212 3.613493 2.343365 2.640379 3.661736 28 C 7.503033 4.066538 1.344051 4.021513 4.603040 29 C 7.740851 3.611724 2.347415 4.930862 4.929693 30 C 6.833726 2.344130 3.602712 4.781159 4.368535 31 C 5.531111 1.355791 4.055043 3.669335 3.335047 32 H 8.283701 6.172507 6.164545 4.913731 3.115215 33 H 6.209086 2.657629 5.893445 4.682440 2.125889 34 H 4.138964 4.753357 5.717077 0.972583 3.451024 35 H 2.844842 2.359735 6.090077 3.348653 4.011426 36 H 2.442388 7.132661 10.547887 6.047974 6.851325 37 H 4.410499 8.649175 11.383108 6.625265 7.511785 38 H 6.753081 10.704931 12.721962 8.011748 9.059007 39 H 7.106780 9.642801 9.787921 5.758896 7.680175 40 H 4.915143 7.283454 7.967262 3.582087 5.776853 41 H 6.501313 4.497515 2.583741 2.248332 3.931154 42 H 8.764798 4.498138 2.587583 5.970553 5.889494 43 H 7.269761 2.557575 4.499266 5.745220 5.020765 44 H 3.696815 2.323767 6.411103 3.345477 2.051449 45 H 3.624866 3.890347 6.706623 2.569303 2.057692 46 H 4.223838 4.805379 5.409691 2.567286 5.213662 47 H 3.538384 4.576958 6.401363 3.903288 5.931511 48 H 4.648438 3.724874 4.678756 3.271751 5.180287 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850056 6.687986 0.000000 9 N 9.806815 12.012167 7.606827 0.000000 10 C 1.318929 1.355934 6.151933 10.862779 0.000000 11 C 2.201379 1.318640 5.760532 11.720576 2.082931 12 C 2.440272 3.587302 3.289165 9.910177 3.467998 13 C 3.198426 4.419638 2.953943 9.960781 4.224073 14 C 4.643621 5.818286 2.463276 10.008212 5.715131 15 C 5.691124 6.889035 3.133096 10.287427 6.726771 16 C 4.971674 6.463435 1.301527 8.865653 6.189012 17 C 6.463221 8.097379 2.300812 7.744388 7.715760 18 C 5.740610 7.617304 1.376347 6.843748 7.044901 19 C 8.882236 11.095567 6.465072 1.159408 9.992601 20 C 6.220218 8.288887 2.455740 5.377791 7.515552 21 C 7.228528 9.254291 3.729588 4.819511 8.481734 22 C 7.971363 10.079544 4.867785 3.501338 9.180487 23 C 7.830522 10.036576 5.070829 2.586425 9.011443 24 C 6.910916 9.155675 4.228670 3.501590 8.108530 25 C 6.047304 8.245400 2.849240 4.820646 7.316240 26 C 3.621666 4.165734 4.410023 11.310549 4.258840 27 C 4.001098 4.543241 5.167538 11.524637 4.470223 28 C 4.963499 4.962368 6.510220 12.848992 5.124939 29 C 5.550934 5.068475 7.178685 13.908859 5.573345 30 C 5.280595 4.723200 6.658419 13.740173 5.399266 31 C 4.366839 4.258933 5.336346 12.503182 4.762335 32 H 2.094521 2.144691 6.882819 10.891502 1.077437 33 H 3.224369 2.146985 6.088959 12.467959 3.140519 34 H 3.497007 5.416926 1.961617 8.143545 4.744206 35 H 5.063494 5.866858 3.314897 10.914437 6.006021 36 H 7.350769 8.954461 3.340548 7.705668 8.581728 37 H 7.624197 9.511458 4.075865 5.620152 8.857353 38 H 8.840855 10.899146 5.825710 3.483119 10.017814 39 H 7.088809 9.347461 4.861810 3.484106 8.221082 40 H 5.505224 7.690870 2.492031 5.632029 6.768485 41 H 3.954693 4.918581 4.919570 10.749638 4.542491 42 H 6.462310 5.754311 8.247161 14.916722 6.339156 43 H 6.035854 5.192065 7.413526 14.629957 6.057776 44 H 3.283719 3.899773 3.763674 10.633880 4.107066 45 H 2.618276 4.195340 2.695630 8.930982 3.814371 46 H 5.622665 7.074591 2.924650 9.531938 6.711089 47 H 6.652018 7.841442 3.442832 10.486252 7.718286 48 H 5.880078 6.795565 4.132823 11.228155 6.761245 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439160 1.547846 0.000000 14 C 4.696056 2.528904 1.560222 0.000000 15 C 5.866766 3.896899 2.549975 1.529057 0.000000 16 C 5.365712 2.892097 2.503823 1.499645 2.477762 17 C 7.054232 4.644482 4.772255 3.903893 4.682966 18 C 6.703037 4.263511 4.238442 3.656524 4.326032 19 C 10.730380 8.836033 8.881288 8.881456 9.192105 20 C 7.544397 5.242691 5.249885 4.912727 5.438196 21 C 8.531220 6.309894 6.508874 6.131031 6.725167 22 C 9.485336 7.381080 7.567869 7.321311 7.829434 23 C 9.563975 7.548673 7.585128 7.508336 7.869302 24 C 8.698411 6.686903 6.541537 6.558260 6.808995 25 C 7.652618 5.486732 5.287344 5.200094 5.508800 26 C 3.289508 2.527679 1.516853 2.516186 3.004279 27 C 4.022399 3.635818 2.525820 3.555065 3.568026 28 C 4.602937 4.770996 3.793498 4.696200 4.572142 29 C 4.614744 5.106151 4.334252 5.072557 5.081153 30 C 3.982060 4.384030 3.832056 4.406774 4.702419 31 C 3.266272 3.081950 2.546910 3.134034 3.707946 32 H 3.123128 4.454047 5.119063 6.635897 7.563723 33 H 1.077244 2.824390 3.702177 4.709046 5.898017 34 H 4.704332 2.636353 1.919526 2.479702 3.009572 35 H 4.634531 2.753615 2.157487 1.089612 2.153875 36 H 7.918876 5.584690 5.822002 4.936900 5.688641 37 H 8.707377 6.489307 6.815421 6.306795 7.009194 38 H 10.311608 8.253818 8.534810 8.253654 8.805331 39 H 9.001864 7.131205 6.870195 7.025386 7.144764 40 H 7.110194 4.980092 4.552603 4.566416 4.737464 41 H 4.530840 3.894654 2.722372 3.780401 3.654377 42 H 5.438129 6.153154 5.413603 6.115846 6.037410 43 H 4.437521 5.042203 4.676269 5.095359 5.453645 44 H 2.639339 1.086296 2.183238 2.663896 4.134571 45 H 3.272498 1.087351 2.157226 2.846410 4.213050 46 H 6.183502 4.174979 2.772047 2.157853 1.088361 47 H 6.752562 4.686185 3.498521 2.163477 1.088354 48 H 5.818315 4.236232 2.805391 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715938 6.598199 5.684343 0.000000 20 C 3.586473 2.530809 1.466033 4.218383 0.000000 21 C 4.714135 3.015064 2.496367 3.708435 1.398893 22 C 5.964670 4.392391 3.763910 2.446757 2.417182 23 C 6.305754 5.195478 4.257332 1.427017 2.791367 24 C 5.521169 4.938336 3.753446 2.446555 2.417678 25 C 4.140534 3.761284 2.479084 3.709155 1.398279 26 C 3.835224 6.192010 5.722828 10.258405 6.734904 27 C 4.828150 7.187972 6.530390 10.534593 7.363232 28 C 6.071598 8.466951 7.874991 11.877486 8.739429 29 C 6.522904 8.911622 8.507896 12.899059 9.517990 30 C 5.829130 8.135020 7.910537 12.682447 9.047153 31 C 4.500064 6.781965 6.560210 11.426556 7.714737 32 H 7.059074 8.501013 7.732363 10.104225 8.038247 33 H 5.474206 7.182823 7.017737 11.440552 8.010875 34 H 2.470604 4.214444 3.203801 7.088411 3.802997 35 H 2.117625 4.259870 4.326763 9.774130 5.691204 36 H 3.478434 1.076107 2.207416 6.598727 2.934284 37 H 4.825373 2.718526 2.721963 4.570572 2.155799 38 H 6.851483 5.050294 4.634634 2.667511 3.396655 39 H 6.157526 5.876033 4.619402 2.667716 3.397220 40 H 3.756286 4.032599 2.677010 4.580308 2.144386 41 H 4.848019 7.102748 6.268850 9.801700 6.920715 42 H 7.580100 9.971384 9.579905 13.921385 10.586447 43 H 6.474546 8.684546 8.601584 13.555199 9.809012 44 H 3.044652 4.662566 4.599633 9.535529 5.744068 45 H 2.631680 3.929753 3.455136 7.854416 4.314503 46 H 2.745162 4.782462 4.140528 8.473126 5.014436 47 H 2.699103 4.526538 4.395805 9.382145 5.560846 48 H 3.427872 5.713636 5.374993 10.150558 6.475071 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782773 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015554 9.053927 8.999725 7.885258 6.674642 27 C 8.706738 9.619107 9.369607 8.139330 7.047023 28 C 10.083723 11.000594 10.733164 9.484544 8.413116 29 C 10.820423 11.834051 11.694412 10.505352 9.356627 30 C 10.279600 11.387084 11.407793 10.316705 9.085845 31 C 8.923602 10.050471 10.126592 9.085141 7.826143 32 H 8.965290 9.528968 9.243454 8.345601 7.704810 33 H 8.978253 10.028605 10.214855 9.380543 8.252784 34 H 5.149404 6.027762 5.844303 4.703579 3.518136 35 H 6.802450 8.064190 8.377854 7.511514 6.139680 36 H 2.909872 4.235159 5.267306 5.289004 4.294262 37 H 1.080596 2.125994 3.378671 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399719 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136478 1.079651 41 H 8.286556 9.087261 8.705622 7.418926 6.424047 42 H 11.894987 12.899954 12.734552 11.526083 10.397070 43 H 10.990437 12.148134 12.253615 11.212491 9.951795 44 H 6.707923 7.877695 8.206738 7.445673 6.197838 45 H 5.310350 6.355918 6.568176 5.796814 4.631034 46 H 6.362802 7.338513 7.212634 6.061680 4.841976 47 H 6.749258 7.894677 8.044671 7.084997 5.784425 48 H 7.780735 8.868353 8.852755 7.736707 6.467165 26 27 28 29 30 26 C 0.000000 27 C 1.391072 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390003 2.373276 2.711019 2.385951 1.380404 32 H 5.139044 5.138084 5.713517 6.260401 6.255939 33 H 3.393432 4.306813 4.736394 4.447845 3.557542 34 H 3.181755 3.591551 4.973207 5.854978 5.614919 35 H 2.709641 3.938199 4.876654 4.949766 4.038842 36 H 7.234993 8.256650 9.528895 9.938484 9.113449 37 H 8.326187 9.154258 10.513608 11.135687 10.472661 38 H 10.034523 10.646533 12.028928 12.830320 12.335213 39 H 8.101319 8.173135 9.470042 10.584992 10.536388 40 H 5.845887 6.097984 7.446187 8.444978 8.270408 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898797 4.197545 5.176107 5.236882 4.263340 45 H 3.443767 4.433340 5.668865 6.124766 5.451779 46 H 3.360046 3.611776 4.716673 5.485284 5.324360 47 H 3.995972 4.611114 5.522659 5.913014 5.448151 48 H 2.664147 3.038905 3.795324 4.214934 3.949904 31 32 33 34 35 31 C 0.000000 32 H 5.718176 0.000000 33 H 2.931701 4.152732 0.000000 34 H 4.416221 5.387798 5.245907 0.000000 35 H 2.804194 7.004726 4.399329 3.488918 0.000000 36 H 7.763593 9.348391 8.016953 5.250808 5.199753 37 H 9.098580 9.413972 9.050758 5.696922 6.828777 38 H 10.984055 10.350174 10.832964 7.057752 8.936615 39 H 9.377574 8.350030 9.753058 4.964113 8.038102 40 H 7.067462 7.169755 7.724872 2.691339 5.585030 41 H 3.358316 5.064841 5.006054 3.154308 4.414028 42 H 3.376734 6.944047 5.221608 6.904315 5.947109 43 H 2.129375 6.934703 3.784772 6.532455 4.530395 44 H 2.971871 5.153340 2.541463 3.533684 2.451239 45 H 4.131010 4.682107 3.705332 2.395320 3.255527 46 H 4.353273 7.438471 6.391707 2.553094 3.054028 47 H 4.500956 8.579772 6.691602 3.837536 2.508617 48 H 3.199581 7.595503 5.774697 3.652748 2.478192 36 37 38 39 40 36 H 0.000000 37 H 2.263708 0.000000 38 H 4.686252 2.449371 0.000000 39 H 6.303972 4.943486 4.291451 0.000000 40 H 4.768677 4.285771 4.942301 2.466038 0.000000 41 H 8.176002 8.844858 10.138386 7.348756 5.423015 42 H 10.993687 12.213694 13.900997 11.567013 9.466498 43 H 9.610212 11.098928 13.062582 11.485931 9.182604 44 H 5.522593 6.719311 8.685091 7.983334 5.777398 45 H 4.826389 5.502866 7.206460 6.318693 4.272451 46 H 5.800081 6.802258 8.358599 6.287238 3.970712 47 H 5.429711 6.936733 8.818387 7.499573 5.132876 48 H 6.718224 8.072457 9.857063 7.990477 5.625056 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517424 0.000000 44 H 4.657502 6.246347 4.715464 0.000000 45 H 4.478291 7.181650 6.118512 1.767101 0.000000 46 H 3.371593 6.436956 6.187937 4.651612 4.331812 47 H 4.720295 6.816463 6.074749 4.766781 4.906346 48 H 3.315856 5.104035 4.705318 4.427657 4.776915 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389121 0.0704131 0.0657429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6405118462 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6006600065 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= -0.000002 0.000014 -0.000016 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1665. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 1362 9. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1665. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 1362 9. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000079 0.000005653 0.000002156 2 9 0.000002899 0.000004233 0.000001999 3 9 -0.000002708 -0.000002403 -0.000001262 4 8 -0.000001028 -0.000001310 -0.000000708 5 7 0.000004797 -0.000001093 0.000000129 6 7 0.000004581 -0.000003667 -0.000000846 7 7 0.000007265 -0.000002920 0.000000007 8 7 -0.000001433 0.000001229 0.000000385 9 7 -0.000003595 -0.000007424 -0.000003288 10 6 0.000006286 -0.000004875 -0.000001204 11 6 0.000006315 -0.000001060 0.000000222 12 6 0.000003144 0.000000619 0.000000634 13 6 0.000000216 0.000000653 0.000000287 14 6 -0.000001149 0.000003194 0.000001048 15 6 -0.000004035 0.000003374 0.000000791 16 6 -0.000000905 0.000003217 0.000001057 17 6 -0.000000236 0.000003970 0.000001461 18 6 -0.000001014 0.000001689 0.000000597 19 6 -0.000003250 -0.000005877 -0.000002666 20 6 -0.000001643 -0.000000248 -0.000000306 21 6 -0.000000895 -0.000000026 -0.000000206 22 6 -0.000001405 -0.000001900 -0.000000876 23 6 -0.000002611 -0.000003997 -0.000001871 24 6 -0.000003374 -0.000004203 -0.000001999 25 6 -0.000002998 -0.000002292 -0.000001262 26 6 0.000000171 0.000000874 0.000000327 27 6 -0.000001291 -0.000000823 -0.000000461 28 6 -0.000001312 -0.000000748 -0.000000384 29 6 -0.000000077 0.000001031 0.000000384 30 6 0.000001348 0.000002749 0.000001241 31 6 0.000001439 0.000002647 0.000001231 32 1 0.000006561 -0.000006658 -0.000001751 33 1 0.000006845 0.000000890 0.000001195 34 1 -0.000001322 -0.000001202 -0.000000562 35 1 -0.000000109 0.000004744 0.000001807 36 1 0.000000106 0.000004826 0.000001857 37 1 0.000000159 0.000001511 0.000000610 38 1 -0.000000799 -0.000001724 -0.000000744 39 1 -0.000004414 -0.000005805 -0.000002781 40 1 -0.000003487 -0.000002504 -0.000001401 41 1 -0.000002283 -0.000002250 -0.000001154 42 1 -0.000000173 0.000001070 0.000000369 43 1 0.000002426 0.000004146 0.000001892 44 1 0.000004015 0.000002354 0.000001377 45 1 0.000003090 0.000000066 0.000000447 46 1 -0.000005004 0.000001752 0.000000065 47 1 -0.000004970 0.000005018 0.000001321 48 1 -0.000004222 0.000003500 0.000000837 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007424 RMS 0.000002781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000151 RMS 0.000000037 Search for a local minimum. Step number 235 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 235 DE= 2.64D-11 DEPred=-1.51D-11 R=-1.75D+00 Trust test=-1.75D+00 RLast= 9.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-3.43011295D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18302830D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003616 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 -0.00000 0.00000 0.00000 0.00000 3.27146 R2 3.23498 0.00000 0.00000 -0.00000 -0.00000 3.23498 R3 2.56207 -0.00000 0.00000 -0.00000 -0.00000 2.56207 R4 2.53989 0.00000 0.00000 0.00000 0.00000 2.53989 R5 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R6 1.83791 0.00000 0.00000 -0.00000 -0.00000 1.83791 R7 2.54863 0.00000 0.00000 -0.00000 -0.00000 2.54863 R8 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R9 2.72579 0.00000 0.00000 0.00000 0.00000 2.72579 R10 2.49241 -0.00000 0.00000 -0.00000 -0.00000 2.49241 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49187 0.00000 0.00000 0.00000 0.00000 2.49187 R13 2.45953 0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60092 -0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19096 0.00000 0.00000 0.00000 0.00000 2.19096 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05480 0.00000 0.00000 0.00000 0.00000 2.05480 R21 2.94839 -0.00000 0.00000 -0.00000 -0.00000 2.94839 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 -0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05907 0.00000 0.00000 0.00000 0.00000 2.05907 R26 2.05670 0.00000 0.00000 0.00000 0.00000 2.05670 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58397 0.00000 0.00000 0.00000 0.00000 2.58397 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 -0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69667 -0.00000 0.00000 -0.00000 -0.00000 2.69667 R33 2.64352 -0.00000 0.00000 0.00000 0.00000 2.64352 R34 2.64236 -0.00000 0.00000 -0.00000 -0.00000 2.64236 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64087 -0.00000 0.00000 -0.00000 -0.00000 2.64087 R40 2.61221 0.00000 0.00000 0.00000 0.00000 2.61221 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62874 -0.00000 0.00000 -0.00000 -0.00000 2.62874 R44 2.62672 -0.00000 0.00000 -0.00000 -0.00000 2.62672 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 -0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85433 0.00000 0.00000 -0.00000 -0.00000 1.85433 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12737 -0.00000 0.00000 -0.00000 -0.00000 2.12737 A5 2.23743 0.00000 0.00000 -0.00000 -0.00000 2.23743 A6 1.78478 -0.00000 0.00000 0.00000 0.00000 1.78478 A7 1.78531 0.00000 0.00000 0.00000 0.00000 1.78531 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01154 -0.00000 0.00000 -0.00000 -0.00000 2.01154 A10 2.12122 0.00000 0.00000 0.00000 0.00000 2.12122 A11 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13894 0.00000 0.00000 0.00000 0.00000 2.13895 A14 2.21680 0.00000 0.00000 -0.00000 -0.00000 2.21680 A15 1.97138 -0.00000 0.00000 -0.00000 -0.00000 1.97138 A16 1.87805 0.00000 0.00000 -0.00000 -0.00000 1.87805 A17 1.88557 0.00000 0.00000 0.00000 0.00000 1.88557 A18 1.93271 0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89846 -0.00000 0.00000 -0.00000 -0.00000 1.89845 A21 1.91363 -0.00000 0.00000 0.00000 0.00000 1.91363 A22 1.92782 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A23 1.86737 0.00000 0.00000 -0.00000 -0.00000 1.86737 A24 1.90082 0.00000 0.00000 0.00000 0.00000 1.90082 A25 1.93953 -0.00000 0.00000 -0.00000 -0.00000 1.93953 A26 1.91474 -0.00000 0.00000 0.00000 0.00000 1.91474 A27 1.94185 -0.00000 0.00000 0.00000 0.00000 1.94185 A28 1.91654 0.00000 0.00000 0.00000 0.00000 1.91654 A29 1.87955 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91611 0.00000 0.00000 -0.00000 -0.00000 1.91611 A31 1.91165 0.00000 0.00000 -0.00000 -0.00000 1.91165 A32 1.89729 -0.00000 0.00000 -0.00000 -0.00000 1.89729 A33 1.91840 -0.00000 0.00000 -0.00000 -0.00000 1.91840 A34 1.92619 0.00000 0.00000 0.00000 0.00000 1.92619 A35 1.92875 -0.00000 0.00000 -0.00000 -0.00000 1.92875 A36 1.89860 0.00000 0.00000 0.00000 0.00000 1.89860 A37 1.89715 0.00000 0.00000 0.00000 0.00000 1.89715 A38 1.89412 0.00000 0.00000 -0.00000 -0.00000 1.89412 A39 1.98586 -0.00000 0.00000 -0.00000 -0.00000 1.98586 A40 2.15092 -0.00000 0.00000 -0.00000 -0.00000 2.15092 A41 2.14637 0.00000 0.00000 0.00000 0.00000 2.14637 A42 1.92942 0.00000 0.00000 0.00000 0.00000 1.92942 A43 2.10526 -0.00000 0.00000 -0.00000 -0.00000 2.10526 A44 2.24838 -0.00000 0.00000 0.00000 0.00000 2.24839 A45 1.98931 -0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08563 0.00000 0.00000 0.00000 0.00000 2.08563 A47 2.20822 0.00000 0.00000 -0.00000 -0.00000 2.20822 A48 2.11560 0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.09200 0.00000 0.00000 0.00000 0.00000 2.09200 A50 2.07558 -0.00000 0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09869 0.00000 0.00000 0.00000 0.00000 2.09869 A53 2.07607 -0.00000 0.00000 -0.00000 -0.00000 2.07607 A54 2.08995 0.00000 0.00000 0.00000 0.00000 2.08995 A55 2.09985 0.00000 0.00000 -0.00000 -0.00000 2.09985 A56 2.09336 -0.00000 0.00000 -0.00000 -0.00000 2.09336 A57 2.09376 -0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09498 0.00000 0.00000 0.00000 0.00000 2.09498 A59 2.09444 -0.00000 0.00000 -0.00000 -0.00000 2.09444 A60 2.08976 -0.00000 0.00000 0.00000 0.00000 2.08976 A61 2.09333 0.00000 0.00000 0.00000 0.00000 2.09333 A62 2.10009 0.00000 0.00000 -0.00000 -0.00000 2.10009 A63 2.10828 0.00000 0.00000 0.00000 0.00000 2.10828 A64 2.08217 -0.00000 0.00000 0.00000 0.00000 2.08217 A65 2.09272 -0.00000 0.00000 -0.00000 -0.00000 2.09272 A66 2.10367 -0.00000 0.00000 -0.00000 -0.00000 2.10367 A67 2.13468 -0.00000 0.00000 -0.00000 -0.00000 2.13468 A68 2.04482 0.00000 0.00000 0.00000 0.00000 2.04482 A69 2.08939 -0.00000 0.00000 -0.00000 -0.00000 2.08939 A70 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A71 2.10338 -0.00000 0.00000 -0.00000 -0.00000 2.10338 A72 2.06839 -0.00000 0.00000 -0.00000 -0.00000 2.06839 A73 2.07459 0.00000 0.00000 0.00000 0.00000 2.07459 A74 2.14020 -0.00000 0.00000 -0.00000 -0.00000 2.14020 A75 2.06263 -0.00000 0.00000 0.00000 0.00000 2.06263 A76 2.09992 0.00000 0.00000 0.00000 0.00000 2.09992 A77 2.12063 -0.00000 0.00000 -0.00000 -0.00000 2.12063 A78 2.07782 -0.00000 0.00000 -0.00000 -0.00000 2.07782 A79 2.12174 0.00000 0.00000 -0.00000 -0.00000 2.12174 A80 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A81 2.07383 -0.00000 0.00000 -0.00000 -0.00000 2.07383 A82 2.05767 0.00000 0.00000 0.00000 0.00000 2.05767 A83 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 A85 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D1 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D2 3.13292 -0.00000 0.00000 -0.00001 -0.00001 3.13292 D3 0.00533 0.00000 0.00000 0.00000 0.00000 0.00533 D4 -3.12095 0.00000 0.00000 -0.00000 -0.00000 -3.12095 D5 1.24345 0.00000 0.00000 -0.00001 -0.00001 1.24344 D6 -0.85139 -0.00000 0.00000 -0.00001 -0.00001 -0.85140 D7 -2.93462 -0.00000 0.00000 -0.00001 -0.00001 -2.93464 D8 0.00645 0.00000 0.00000 0.00000 0.00000 0.00645 D9 3.07608 -0.00000 0.00000 -0.00000 -0.00000 3.07608 D10 -0.00818 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 -0.00298 D121 3.12265 0.00000 0.00000 0.00000 0.00000 3.12265 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 0.00000 0.00000 0.00000 0.00000 -0.01617 D124 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 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=-1.649476D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902573 8.103133 6.706887 2 9 0 -1.698129 11.030780 3.033327 3 9 0 2.321040 9.169914 -0.074343 4 8 0 1.177341 8.315331 4.492180 5 7 0 1.079683 11.286609 4.980816 6 7 0 2.365408 11.070295 5.325851 7 7 0 2.158771 13.024913 4.211950 8 7 0 -0.480472 7.326293 6.511771 9 7 0 3.576961 4.014985 12.028684 10 6 0 2.968359 12.140007 4.844458 11 6 0 0.977441 12.448235 4.315455 12 6 0 0.046923 10.313775 5.240815 13 6 0 0.063492 9.133604 4.239441 14 6 0 -1.258094 8.319206 4.395839 15 6 0 -1.262416 7.089523 3.487060 16 6 0 -1.427849 7.895333 5.824282 17 6 0 -2.170522 7.374845 8.072255 18 6 0 -0.877188 7.027850 7.795469 19 6 0 2.820682 4.525150 11.313141 20 6 0 0.069110 6.385340 8.712505 21 6 0 -0.209309 6.270892 10.078626 22 6 0 0.686410 5.659980 10.934118 23 6 0 1.889788 5.153220 10.432606 24 6 0 2.181299 5.264748 9.070416 25 6 0 1.275657 5.875400 8.223230 26 6 0 0.192688 9.629688 2.811837 27 6 0 1.221287 9.171728 1.994932 28 6 0 1.317602 9.628085 0.693554 29 6 0 0.423881 10.533478 0.153341 30 6 0 -0.604498 11.000366 0.960167 31 6 0 -0.698082 10.542392 2.259020 32 1 0 4.029028 12.289371 4.960829 33 1 0 0.037754 12.824090 3.946437 34 1 0 0.992100 7.854237 5.328239 35 1 0 -2.085126 8.974998 4.125269 36 1 0 -2.727361 7.232194 8.981974 37 1 0 -1.127463 6.672797 10.482547 38 1 0 0.464581 5.578175 11.988074 39 1 0 3.110567 4.872119 8.684018 40 1 0 1.494815 5.956522 7.169174 41 1 0 1.937702 8.464918 2.381618 42 1 0 0.534343 10.864941 -0.868187 43 1 0 -1.329094 11.713549 0.596356 44 1 0 -0.907547 10.831500 5.209369 45 1 0 0.199107 9.920982 6.243255 46 1 0 -0.411948 6.452175 3.721626 47 1 0 -2.177908 6.517996 3.627581 48 1 0 -1.197598 7.387351 2.442087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849417 0.000000 3 F 8.626080 5.410560 0.000000 4 O 4.647113 4.215477 4.784506 0.000000 5 N 5.382583 3.402117 5.619252 3.012772 0.000000 6 N 6.201849 4.665786 5.724991 3.113894 1.348677 7 N 7.487712 4.499044 5.767118 4.818910 2.185701 8 N 2.551103 5.225466 7.390827 2.793795 4.523496 9 N 9.328389 12.568389 13.214913 9.002780 10.430022 10 C 7.364295 5.127055 5.782307 4.237923 2.077012 11 C 6.297092 3.288116 5.641185 4.141508 1.342585 12 C 3.966841 2.903843 5.893296 2.414970 1.442428 13 C 3.993457 2.856098 4.868940 1.405029 2.493534 14 C 2.844634 3.066383 5.789338 2.437343 3.822680 15 C 3.752973 3.991144 5.463770 2.909516 5.033117 16 C 1.731180 4.206365 7.104401 2.955996 4.301151 17 C 1.711879 6.243381 9.474358 4.990955 5.951699 18 C 2.538392 6.274982 8.760768 4.097611 5.467051 19 C 8.171609 11.458543 12.308464 7.974431 9.425855 20 C 3.975452 7.546940 9.488611 4.771182 6.242531 21 C 4.688219 8.631880 10.857706 6.108265 7.266814 22 C 6.059643 9.846523 11.669528 6.985017 8.200940 23 C 6.749052 10.107828 11.256811 6.767214 8.246014 24 C 6.283985 9.205625 9.944671 5.592337 7.362146 25 C 4.971891 7.896609 8.988680 4.459110 6.311326 26 C 5.204078 2.363748 3.615427 2.349602 2.869951 27 C 6.352216 3.613493 2.343365 2.640378 3.661732 28 C 7.503036 4.066538 1.344051 4.021512 4.603034 29 C 7.740855 3.611725 2.347415 4.930862 4.929685 30 C 6.833733 2.344130 3.602713 4.781159 4.368526 31 C 5.531120 1.355791 4.055043 3.669335 3.335038 32 H 8.283743 6.172490 6.164510 4.913730 3.115215 33 H 6.209110 2.657634 5.893477 4.682457 2.125890 34 H 4.138973 4.753355 5.717079 0.972583 3.451022 35 H 2.844841 2.359734 6.090076 3.348652 4.011424 36 H 2.442387 7.132669 10.547890 6.047985 6.851359 37 H 4.410497 8.649194 11.383133 6.625295 7.511844 38 H 6.753079 10.704939 12.721987 8.011771 9.059042 39 H 7.106782 9.642768 9.787916 5.758869 7.680096 40 H 4.915148 7.283421 7.967251 3.582048 5.776770 41 H 6.501316 4.497515 2.583741 2.248332 3.931153 42 H 8.764801 4.498138 2.587584 5.970552 5.889485 43 H 7.269769 2.557575 4.499266 5.745220 5.020755 44 H 3.696847 2.323766 6.411104 3.345478 2.051449 45 H 3.624907 3.890347 6.706620 2.569304 2.057694 46 H 4.223821 4.805376 5.409687 2.567283 5.213662 47 H 3.538351 4.576958 6.401363 3.903286 5.931510 48 H 4.648419 3.724872 4.678757 3.271752 5.180286 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850051 6.687978 0.000000 9 N 9.806795 12.012135 7.606829 0.000000 10 C 1.318929 1.355934 6.151927 10.862756 0.000000 11 C 2.201379 1.318640 5.760522 11.720542 2.082932 12 C 2.440272 3.587302 3.289153 9.910151 3.467998 13 C 3.198418 4.419642 2.953939 9.960775 4.224069 14 C 4.643617 5.818287 2.463278 10.008216 5.715127 15 C 5.691116 6.889038 3.133109 10.287453 6.726765 16 C 4.971681 6.463439 1.301527 8.865655 6.189019 17 C 6.463261 8.097407 2.300812 7.744389 7.715798 18 C 5.740628 7.617311 1.376348 6.843749 7.044917 19 C 8.882221 11.095540 6.465073 1.159408 9.992583 20 C 6.220226 8.288884 2.455740 5.377792 7.515558 21 C 7.228575 9.254323 3.729591 4.819511 8.481780 22 C 7.971398 10.079565 4.867788 3.501338 9.180522 23 C 7.830513 10.036556 5.070831 2.586425 9.011432 24 C 6.910864 9.155619 4.228671 3.501590 8.108475 25 C 6.047255 8.245349 2.849240 4.820646 7.316190 26 C 3.621647 4.165736 4.410021 11.310546 4.258826 27 C 4.001074 4.543246 5.167539 11.524643 4.470206 28 C 4.963471 4.962370 6.510221 12.848999 5.124915 29 C 5.550906 5.068471 7.178685 13.908862 5.573319 30 C 5.280571 4.723191 6.658417 13.740168 5.399241 31 C 4.366819 4.258926 5.336342 12.503175 4.762316 32 H 2.094521 2.144691 6.882816 10.891483 1.077437 33 H 3.224369 2.146985 6.088947 12.467921 3.140519 34 H 3.497000 5.416929 1.961617 8.143545 4.744204 35 H 5.063488 5.866855 3.314896 10.914437 6.006015 36 H 7.350819 8.954496 3.340548 7.705670 8.581776 37 H 7.624280 9.511524 4.075870 5.620152 8.857437 38 H 8.840913 10.899188 5.825713 3.483120 10.017874 39 H 7.088719 9.347372 4.861809 3.484106 8.220988 40 H 5.505129 7.690784 2.492029 5.632028 6.768391 41 H 3.954672 4.918591 4.919573 10.749649 4.542479 42 H 6.462281 5.754306 8.247161 14.916726 6.339128 43 H 6.035831 5.192052 7.413523 14.629949 6.057751 44 H 3.283720 3.899770 3.763658 10.633849 4.107066 45 H 2.618283 4.195339 2.695615 8.930951 3.814375 46 H 5.622657 7.074595 2.924669 9.531973 6.711085 47 H 6.652012 7.841444 3.442846 10.486282 7.718281 48 H 5.880066 6.795567 4.132835 11.228184 6.761237 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439166 1.547847 0.000000 14 C 4.696058 2.528905 1.560222 0.000000 15 C 5.866770 3.896899 2.549975 1.529058 0.000000 16 C 5.365715 2.892101 2.503824 1.499645 2.477762 17 C 7.054254 4.644504 4.772265 3.903892 4.682956 18 C 6.703039 4.263513 4.238445 3.656525 4.326037 19 C 10.730351 8.836010 8.881283 8.881461 9.192129 20 C 7.544389 5.242683 5.249884 4.912729 5.438208 21 C 8.531242 6.309911 6.508887 6.131036 6.725171 22 C 9.485347 7.381087 7.567879 7.321316 7.829443 23 C 9.563951 7.548654 7.585124 7.508341 7.869324 24 C 8.698357 6.686859 6.541519 6.558262 6.809026 25 C 7.652568 5.486689 5.287325 5.200096 5.508830 26 C 3.289515 2.527678 1.516853 2.516186 3.004279 27 C 4.022411 3.635817 2.525820 3.555064 3.568026 28 C 4.602947 4.770994 3.793498 4.696200 4.572141 29 C 4.614749 5.106149 4.334252 5.072556 5.081152 30 C 3.982061 4.384028 3.832056 4.406773 4.702419 31 C 3.266273 3.081948 2.546910 3.134034 3.707946 32 H 3.123128 4.454047 5.119057 6.635893 7.563715 33 H 1.077244 2.824390 3.702189 4.709052 5.898028 34 H 4.704335 2.636349 1.919525 2.479705 3.009579 35 H 4.634529 2.753615 2.157486 1.089612 2.153875 36 H 7.918904 5.584716 5.822013 4.936899 5.688628 37 H 8.707430 6.489350 6.815447 6.306801 7.009187 38 H 10.311636 8.253839 8.534826 8.253659 8.805335 39 H 9.001784 7.131142 6.870166 7.025388 7.144804 40 H 7.110115 4.980022 4.552568 4.566417 4.737507 41 H 4.530855 3.894654 2.722372 3.780401 3.654377 42 H 5.438134 6.153151 5.413603 6.115846 6.037409 43 H 4.437518 5.042201 4.676269 5.095359 5.453645 44 H 2.639335 1.086296 2.183238 2.663895 4.134570 45 H 3.272495 1.087351 2.157227 2.846413 4.213054 46 H 6.183508 4.174979 2.772045 2.157853 1.088361 47 H 6.752565 4.686186 3.498521 2.163478 1.088354 48 H 5.818320 4.236233 2.805392 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715940 6.598199 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714137 3.015061 2.496367 3.708435 1.398893 22 C 5.964672 4.392389 3.763910 2.446757 2.417182 23 C 6.305755 5.195479 4.257333 1.427017 2.791368 24 C 5.521170 4.938339 3.753447 2.446555 2.417678 25 C 4.140534 3.761287 2.479084 3.709155 1.398279 26 C 3.835225 6.192016 5.722830 10.258403 6.734905 27 C 4.828150 7.187977 6.530395 10.534599 7.363237 28 C 6.071599 8.466955 7.874995 11.877493 8.739434 29 C 6.522905 8.911626 8.507898 12.899062 9.517993 30 C 5.829130 8.135025 7.910538 12.682443 9.047152 31 C 4.500064 6.781971 6.560211 11.426549 7.714735 32 H 7.059081 8.501056 7.732383 10.104212 8.038259 33 H 5.474207 7.182835 7.017733 11.440518 8.010861 34 H 2.470608 4.214453 3.203807 7.088412 3.803002 35 H 2.117625 4.259868 4.326762 9.774130 5.691203 36 H 3.478433 1.076107 2.207416 6.598728 2.934284 37 H 4.825376 2.718521 2.721964 4.570572 2.155799 38 H 6.851485 5.050291 4.634634 2.667511 3.396655 39 H 6.157527 5.876036 4.619403 2.667716 3.397221 40 H 3.756287 4.032604 2.677012 4.580307 2.144386 41 H 4.848020 7.102754 6.268856 9.801711 6.920723 42 H 7.580100 9.971387 9.579908 13.921389 10.586450 43 H 6.474546 8.684551 8.601584 13.555192 9.809010 44 H 3.044653 4.662584 4.599630 9.535501 5.744054 45 H 2.631688 3.929783 3.455141 7.854388 4.314494 46 H 2.745164 4.782455 4.140537 8.473159 5.014455 47 H 2.699101 4.526518 4.395807 9.382173 5.560858 48 H 3.427872 5.713626 5.374998 10.150585 6.475084 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421629 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015568 9.053937 8.999724 7.885245 6.674628 27 C 8.706754 9.619123 9.369613 8.139324 7.047016 28 C 10.083739 11.000610 10.733171 9.484541 8.413111 29 C 10.820436 11.834063 11.694415 10.505344 9.356618 30 C 10.279610 11.387092 11.407791 10.316692 9.085832 31 C 8.923612 10.050477 10.126587 9.085125 7.826127 32 H 8.965346 9.529014 9.243449 8.345546 7.704760 33 H 8.978262 10.028605 10.214826 9.380491 8.252736 34 H 5.149421 6.027776 5.844305 4.703566 3.518120 35 H 6.802451 8.064191 8.377854 7.511512 6.139678 36 H 2.909868 4.235156 5.267308 5.289008 4.294267 37 H 1.080595 2.125993 3.378670 3.863240 3.393426 38 H 2.140088 1.080150 2.152042 3.399719 3.862673 39 H 3.863039 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286575 9.087280 8.705633 7.418925 6.424043 42 H 11.895000 12.899967 12.734556 11.526078 10.397063 43 H 10.990445 12.148139 12.253610 11.212476 9.951780 44 H 6.707932 7.877694 8.206714 7.445629 6.197795 45 H 5.310370 6.355926 6.568152 5.796761 4.630982 46 H 6.362811 7.338529 7.212664 6.061722 4.842016 47 H 6.749253 7.894681 8.044696 7.085038 5.784464 48 H 7.780740 8.868364 8.852778 7.736739 6.467193 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390002 2.373276 2.711019 2.385951 1.380404 32 H 5.139025 5.138059 5.713484 6.260365 6.255908 33 H 3.393454 4.306841 4.736424 4.447873 3.557564 34 H 3.181755 3.591552 4.973208 5.854979 5.614919 35 H 2.709641 3.938198 4.876654 4.949766 4.038842 36 H 7.235001 8.256656 9.528900 9.938488 9.113454 37 H 8.326211 9.154283 10.513633 11.135709 10.472682 38 H 10.034541 10.646555 12.028949 12.830339 12.335227 39 H 8.101295 8.173120 9.470030 10.584976 10.536365 40 H 5.845859 6.097963 7.446170 8.444959 8.270384 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140641 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898797 4.197545 5.176107 5.236882 4.263340 45 H 3.443766 4.433339 5.668863 6.124764 5.451777 46 H 3.360043 3.611772 4.716670 5.485280 5.324357 47 H 3.995972 4.611114 5.522660 5.913015 5.448152 48 H 2.664148 3.038907 3.795325 4.214934 3.949903 31 32 33 34 35 31 C 0.000000 32 H 5.718153 0.000000 33 H 2.931719 4.152732 0.000000 34 H 4.416220 5.387795 5.245913 0.000000 35 H 2.804193 7.004720 4.399331 3.488920 0.000000 36 H 7.763601 9.348445 8.016969 5.250819 5.199751 37 H 9.098601 9.414068 9.050794 5.696950 6.828780 38 H 10.984068 10.350247 10.832977 7.057771 8.936617 39 H 9.377548 8.349930 9.752985 4.964089 8.038099 40 H 7.067434 7.169658 7.724802 2.691298 5.585028 41 H 3.358316 5.064821 5.006081 3.154310 4.414028 42 H 3.376734 6.944008 5.221635 6.904316 5.947109 43 H 2.129375 6.934671 3.784788 6.532454 4.530395 44 H 2.971871 5.153341 2.541457 3.533679 2.451238 45 H 4.131009 4.682112 3.705327 2.395314 3.255530 46 H 4.353271 7.438464 6.391719 2.553103 3.054028 47 H 4.500957 8.579765 6.691611 3.837542 2.508617 48 H 3.199580 7.595490 5.774712 3.652757 2.478190 36 37 38 39 40 36 H 0.000000 37 H 2.263696 0.000000 38 H 4.686247 2.449370 0.000000 39 H 6.303977 4.943485 4.291451 0.000000 40 H 4.768685 4.285771 4.942301 2.466036 0.000000 41 H 8.176008 8.844885 10.138411 7.348745 5.422996 42 H 10.993691 12.213715 13.901015 11.566999 9.466481 43 H 9.610218 11.098947 13.062593 11.485906 9.182580 44 H 5.522615 6.719344 8.685103 7.983273 5.777335 45 H 4.826424 5.502916 7.206483 6.318619 4.272368 46 H 5.800071 6.802256 8.358609 6.287291 3.970769 47 H 5.429686 6.936711 8.818382 7.499629 5.132936 48 H 6.718211 8.072453 9.857070 7.990518 5.625096 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657502 6.246347 4.715464 0.000000 45 H 4.478290 7.181647 6.118511 1.767101 0.000000 46 H 3.371589 6.436953 6.187934 4.651611 4.331816 47 H 4.720294 6.816464 6.074750 4.766780 4.906350 48 H 3.315858 5.104035 4.705317 4.427656 4.776919 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389121 0.0704132 0.0657428 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6405178258 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6006659857 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= 0.000003 -0.000015 0.000017 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1665. Iteration 1 A*A^-1 deviation from orthogonality is 3.53D-15 for 1363 31. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1665. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2384 615. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000132 0.000005660 0.000002210 2 9 0.000002869 0.000004315 0.000002002 3 9 -0.000002723 -0.000002385 -0.000001258 4 8 -0.000001104 -0.000001345 -0.000000569 5 7 0.000004626 -0.000001386 0.000000052 6 7 0.000004613 -0.000003752 -0.000000903 7 7 0.000007447 -0.000003244 -0.000000623 8 7 -0.000001472 0.000001267 0.000000269 9 7 -0.000003652 -0.000007440 -0.000003307 10 6 0.000006106 -0.000004480 -0.000000789 11 6 0.000006445 -0.000000745 0.000000673 12 6 0.000003098 0.000000516 0.000000577 13 6 0.000000306 0.000000915 0.000000352 14 6 -0.000001097 0.000003124 0.000001100 15 6 -0.000004009 0.000003370 0.000000814 16 6 -0.000000914 0.000003091 0.000001125 17 6 -0.000000244 0.000004020 0.000001548 18 6 -0.000001165 0.000001688 0.000000466 19 6 -0.000003170 -0.000005866 -0.000002669 20 6 -0.000001624 -0.000000233 -0.000000300 21 6 -0.000000836 -0.000000068 -0.000000068 22 6 -0.000001370 -0.000001862 -0.000000914 23 6 -0.000002735 -0.000003949 -0.000001835 24 6 -0.000003480 -0.000004196 -0.000002082 25 6 -0.000002833 -0.000002398 -0.000001250 26 6 0.000000139 0.000000854 0.000000357 27 6 -0.000001241 -0.000000854 -0.000000482 28 6 -0.000001384 -0.000000692 -0.000000496 29 6 -0.000000037 0.000001036 0.000000398 30 6 0.000001386 0.000002718 0.000001217 31 6 0.000001473 0.000002559 0.000001132 32 1 0.000006544 -0.000006661 -0.000001764 33 1 0.000006808 0.000000874 0.000001178 34 1 -0.000001312 -0.000001154 -0.000000665 35 1 -0.000000120 0.000004729 0.000001814 36 1 0.000000127 0.000004808 0.000001879 37 1 0.000000140 0.000001581 0.000000620 38 1 -0.000000789 -0.000001701 -0.000000774 39 1 -0.000004422 -0.000005829 -0.000002786 40 1 -0.000003510 -0.000002523 -0.000001396 41 1 -0.000002276 -0.000002237 -0.000001135 42 1 -0.000000172 0.000001055 0.000000407 43 1 0.000002404 0.000004153 0.000001893 44 1 0.000004096 0.000002314 0.000001420 45 1 0.000003144 0.000000080 0.000000375 46 1 -0.000005043 0.000001770 0.000000052 47 1 -0.000004969 0.000005021 0.000001319 48 1 -0.000004202 0.000003480 0.000000817 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007447 RMS 0.000002782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000194 RMS 0.000000037 Search for a local minimum. Step number 236 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 236 DE= 3.05D-11 DEPred=-1.65D-11 R=-1.85D+00 Trust test=-1.85D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-3.81654798D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18302827D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003561 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 0.00000 0.00000 -0.00000 -0.00000 3.27146 R2 3.23498 0.00000 0.00000 0.00000 0.00000 3.23498 R3 2.56207 0.00000 0.00000 0.00000 0.00000 2.56207 R4 2.53989 -0.00000 0.00000 -0.00000 -0.00000 2.53989 R5 2.65512 -0.00000 0.00000 -0.00000 -0.00000 2.65512 R6 1.83791 -0.00000 0.00000 0.00000 0.00000 1.83791 R7 2.54863 0.00000 0.00000 0.00000 0.00000 2.54863 R8 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R9 2.72579 -0.00000 0.00000 -0.00000 -0.00000 2.72579 R10 2.49241 0.00000 0.00000 0.00000 0.00000 2.49241 R11 2.56234 -0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49187 -0.00000 0.00000 -0.00000 -0.00000 2.49187 R13 2.45953 -0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19096 -0.00000 0.00000 -0.00000 -0.00000 2.19096 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03570 0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92501 -0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05480 -0.00000 0.00000 -0.00000 -0.00000 2.05480 R21 2.94839 0.00000 0.00000 0.00000 0.00000 2.94839 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05907 -0.00000 0.00000 -0.00000 -0.00000 2.05907 R26 2.05670 -0.00000 0.00000 -0.00000 -0.00000 2.05670 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58397 -0.00000 0.00000 -0.00000 -0.00000 2.58397 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69667 -0.00000 0.00000 0.00000 0.00000 2.69667 R33 2.64352 0.00000 0.00000 -0.00000 -0.00000 2.64352 R34 2.64236 0.00000 0.00000 0.00000 0.00000 2.64236 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64087 0.00000 0.00000 0.00000 0.00000 2.64087 R40 2.61221 -0.00000 0.00000 -0.00000 -0.00000 2.61221 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62874 0.00000 0.00000 0.00000 0.00000 2.62874 R44 2.62672 0.00000 0.00000 0.00000 0.00000 2.62672 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85433 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.662919D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902559 8.103166 6.706898 2 9 0 -1.698141 11.030766 3.033311 3 9 0 2.321060 9.169922 -0.074331 4 8 0 1.177347 8.315349 4.492192 5 7 0 1.079662 11.286624 4.980821 6 7 0 2.365382 11.070326 5.325884 7 7 0 2.158751 13.024925 4.211949 8 7 0 -0.480471 7.326285 6.511768 9 7 0 3.576950 4.014939 12.028664 10 6 0 2.968333 12.140037 4.844489 11 6 0 0.977423 12.448240 4.315442 12 6 0 0.046905 10.313784 5.240813 13 6 0 0.063491 9.133610 4.239443 14 6 0 -1.258088 8.319201 4.395838 15 6 0 -1.262394 7.089513 3.487065 16 6 0 -1.427846 7.895335 5.824283 17 6 0 -2.170507 7.374878 8.072266 18 6 0 -0.877182 7.027859 7.795472 19 6 0 2.820675 4.525114 11.313124 20 6 0 0.069114 6.385340 8.712503 21 6 0 -0.209280 6.270936 10.078632 22 6 0 0.686436 5.660013 10.934120 23 6 0 1.889785 5.153197 10.432594 24 6 0 2.181271 5.264681 9.070395 25 6 0 1.275632 5.875346 8.223214 26 6 0 0.192690 9.629689 2.811837 27 6 0 1.221298 9.171735 1.994939 28 6 0 1.317615 9.628087 0.693559 29 6 0 0.423888 10.533469 0.153338 30 6 0 -0.604499 11.000352 0.960156 31 6 0 -0.698085 10.542383 2.259011 32 1 0 4.028998 12.289412 4.960878 33 1 0 0.037739 12.824081 3.946401 34 1 0 0.992102 7.854248 5.328246 35 1 0 -2.085125 8.974984 4.125260 36 1 0 -2.727340 7.232240 8.981990 37 1 0 -1.127410 6.672886 10.482564 38 1 0 0.464627 5.578243 11.988084 39 1 0 3.110516 4.872009 8.683987 40 1 0 1.494770 5.956434 7.169151 41 1 0 1.937717 8.464933 2.381632 42 1 0 0.534352 10.864929 -0.868191 43 1 0 -1.329100 11.713526 0.596338 44 1 0 -0.907567 10.831503 5.209358 45 1 0 0.199086 9.920995 6.243255 46 1 0 -0.411924 6.452173 3.721641 47 1 0 -2.177883 6.517980 3.627582 48 1 0 -1.197570 7.387336 2.442091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849403 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647104 4.215477 4.784507 0.000000 5 N 5.382549 3.402124 5.619257 3.012768 0.000000 6 N 6.201809 4.665798 5.725018 3.113899 1.348677 7 N 7.487679 4.499052 5.767113 4.818900 2.185701 8 N 2.551103 5.225472 7.390824 2.793796 4.523505 9 N 9.328388 12.568404 13.214900 9.002779 10.430050 10 C 7.364256 5.127068 5.782330 4.237922 2.077012 11 C 6.297062 3.288120 5.641174 4.141497 1.342585 12 C 3.966810 2.903845 5.893297 2.414969 1.442428 13 C 3.993445 2.856099 4.868940 1.405029 2.493534 14 C 2.844636 3.066384 5.789338 2.437343 3.822680 15 C 3.752993 3.991145 5.463771 2.909517 5.033117 16 C 1.731180 4.206365 7.104401 2.955995 4.301147 17 C 1.711879 6.243374 9.474355 4.990946 5.951671 18 C 2.538391 6.274983 8.760764 4.097606 5.467045 19 C 8.171608 11.458556 12.308452 7.974430 9.425880 20 C 3.975452 7.546946 9.488604 4.771178 6.242535 21 C 4.688220 8.631874 10.857689 6.108247 7.266786 22 C 6.059644 9.846521 11.669510 6.985002 8.200924 23 C 6.749050 10.107840 11.256800 6.767212 8.246033 24 C 6.283982 9.205648 9.944670 5.592351 7.362198 25 C 4.971888 7.896631 8.988682 4.459126 6.311374 26 C 5.204069 2.363748 3.615427 2.349602 2.869955 27 C 6.352212 3.613493 2.343365 2.640379 3.661736 28 C 7.503033 4.066538 1.344051 4.021513 4.603040 29 C 7.740851 3.611724 2.347415 4.930863 4.929693 30 C 6.833725 2.344130 3.602712 4.781159 4.368534 31 C 5.531111 1.355791 4.055043 3.669335 3.335046 32 H 8.283702 6.172506 6.164544 4.913732 3.115215 33 H 6.209085 2.657629 5.893447 4.682441 2.125889 34 H 4.138964 4.753357 5.717077 0.972583 3.451025 35 H 2.844841 2.359735 6.090076 3.348653 4.011426 36 H 2.442388 7.132660 10.547887 6.047975 6.851325 37 H 4.410499 8.649174 11.383108 6.625266 7.511785 38 H 6.753081 10.704930 12.721963 8.011749 9.059008 39 H 7.106780 9.642801 9.787922 5.758896 7.680175 40 H 4.915143 7.283453 7.967263 3.582087 5.776853 41 H 6.501313 4.497515 2.583741 2.248333 3.931154 42 H 8.764797 4.498138 2.587583 5.970553 5.889493 43 H 7.269760 2.557575 4.499266 5.745220 5.020764 44 H 3.696815 2.323767 6.411104 3.345477 2.051449 45 H 3.624867 3.890347 6.706622 2.569303 2.057692 46 H 4.223837 4.805379 5.409692 2.567286 5.213663 47 H 3.538383 4.576958 6.401363 3.903288 5.931511 48 H 4.648438 3.724875 4.678756 3.271750 5.180287 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850056 6.687986 0.000000 9 N 9.806816 12.012168 7.606827 0.000000 10 C 1.318929 1.355934 6.151933 10.862781 0.000000 11 C 2.201379 1.318640 5.760532 11.720576 2.082931 12 C 2.440272 3.587302 3.289165 9.910176 3.467998 13 C 3.198426 4.419638 2.953943 9.960781 4.224073 14 C 4.643621 5.818286 2.463277 10.008212 5.715131 15 C 5.691124 6.889035 3.133096 10.287428 6.726771 16 C 4.971674 6.463435 1.301527 8.865653 6.189013 17 C 6.463222 8.097380 2.300812 7.744388 7.715761 18 C 5.740612 7.617304 1.376347 6.843748 7.044902 19 C 8.882237 11.095568 6.465071 1.159408 9.992602 20 C 6.220219 8.288888 2.455740 5.377791 7.515553 21 C 7.228530 9.254292 3.729588 4.819511 8.481735 22 C 7.971365 10.079545 4.867785 3.501338 9.180489 23 C 7.830523 10.036577 5.070829 2.586425 9.011444 24 C 6.910917 9.155676 4.228670 3.501590 8.108531 25 C 6.047305 8.245401 2.849240 4.820646 7.316241 26 C 3.621665 4.165734 4.410023 11.310549 4.258840 27 C 4.001097 4.543241 5.167538 11.524638 4.470223 28 C 4.963498 4.962368 6.510220 12.848993 5.124938 29 C 5.550932 5.068474 7.178686 13.908860 5.573344 30 C 5.280594 4.723199 6.658419 13.740173 5.399264 31 C 4.366838 4.258932 5.336346 12.503182 4.762334 32 H 2.094521 2.144691 6.882820 10.891504 1.077437 33 H 3.224369 2.146985 6.088959 12.467958 3.140519 34 H 3.497007 5.416926 1.961617 8.143545 4.744207 35 H 5.063494 5.866857 3.314897 10.914437 6.006021 36 H 7.350771 8.954461 3.340548 7.705668 8.581730 37 H 7.624199 9.511459 4.075865 5.620152 8.857355 38 H 8.840857 10.899147 5.825710 3.483119 10.017816 39 H 7.088809 9.347461 4.861810 3.484106 8.221082 40 H 5.505224 7.690870 2.492031 5.632029 6.768485 41 H 3.954692 4.918582 4.919571 10.749640 4.542491 42 H 6.462309 5.754310 8.247161 14.916723 6.339155 43 H 6.035852 5.192063 7.413526 14.629957 6.057775 44 H 3.283719 3.899773 3.763673 10.633878 4.107066 45 H 2.618276 4.195340 2.695629 8.930981 3.814371 46 H 5.622665 7.074592 2.924650 9.531939 6.711090 47 H 6.652018 7.841442 3.442832 10.486253 7.718286 48 H 5.880077 6.795565 4.132823 11.228156 6.761245 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439160 1.547846 0.000000 14 C 4.696056 2.528904 1.560222 0.000000 15 C 5.866766 3.896899 2.549975 1.529057 0.000000 16 C 5.365712 2.892097 2.503823 1.499645 2.477762 17 C 7.054232 4.644483 4.772255 3.903893 4.682965 18 C 6.703036 4.263511 4.238443 3.656524 4.326032 19 C 10.730380 8.836033 8.881288 8.881456 9.192105 20 C 7.544397 5.242691 5.249885 4.912727 5.438196 21 C 8.531220 6.309893 6.508874 6.131031 6.725167 22 C 9.485336 7.381080 7.567869 7.321311 7.829434 23 C 9.563975 7.548673 7.585128 7.508336 7.869303 24 C 8.698411 6.686902 6.541537 6.558260 6.808995 25 C 7.652617 5.486732 5.287344 5.200094 5.508801 26 C 3.289508 2.527679 1.516853 2.516186 3.004279 27 C 4.022400 3.635818 2.525820 3.555065 3.568026 28 C 4.602938 4.770996 3.793498 4.696200 4.572142 29 C 4.614744 5.106151 4.334252 5.072557 5.081153 30 C 3.982060 4.384030 3.832056 4.406774 4.702420 31 C 3.266272 3.081949 2.546910 3.134034 3.707947 32 H 3.123128 4.454047 5.119063 6.635898 7.563723 33 H 1.077244 2.824390 3.702177 4.709046 5.898017 34 H 4.704333 2.636353 1.919526 2.479703 3.009572 35 H 4.634530 2.753615 2.157487 1.089612 2.153875 36 H 7.918876 5.584690 5.822002 4.936900 5.688641 37 H 8.707377 6.489307 6.815421 6.306795 7.009194 38 H 10.311608 8.253818 8.534810 8.253654 8.805331 39 H 9.001864 7.131204 6.870195 7.025387 7.144765 40 H 7.110193 4.980091 4.552603 4.566416 4.737465 41 H 4.530841 3.894654 2.722372 3.780401 3.654377 42 H 5.438129 6.153153 5.413603 6.115846 6.037410 43 H 4.437521 5.042203 4.676269 5.095359 5.453645 44 H 2.639339 1.086296 2.183238 2.663896 4.134571 45 H 3.272498 1.087351 2.157226 2.846411 4.213050 46 H 6.183503 4.174979 2.772047 2.157853 1.088361 47 H 6.752562 4.686185 3.498521 2.163477 1.088354 48 H 5.818315 4.236232 2.805391 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715938 6.598198 5.684343 0.000000 20 C 3.586473 2.530809 1.466033 4.218383 0.000000 21 C 4.714135 3.015064 2.496367 3.708435 1.398893 22 C 5.964670 4.392391 3.763910 2.446757 2.417182 23 C 6.305754 5.195478 4.257332 1.427017 2.791367 24 C 5.521169 4.938336 3.753446 2.446555 2.417678 25 C 4.140534 3.761284 2.479084 3.709155 1.398279 26 C 3.835224 6.192010 5.722828 10.258405 6.734904 27 C 4.828150 7.187972 6.530391 10.534594 7.363232 28 C 6.071599 8.466951 7.874991 11.877487 8.739429 29 C 6.522904 8.911622 8.507896 12.899060 9.517991 30 C 5.829130 8.135019 7.910537 12.682447 9.047152 31 C 4.500064 6.781965 6.560210 11.426555 7.714737 32 H 7.059074 8.501015 7.732365 10.104227 8.038249 33 H 5.474205 7.182822 7.017736 11.440551 8.010875 34 H 2.470605 4.214444 3.203801 7.088412 3.802998 35 H 2.117625 4.259869 4.326763 9.774130 5.691204 36 H 3.478434 1.076107 2.207416 6.598726 2.934284 37 H 4.825373 2.718526 2.721963 4.570572 2.155799 38 H 6.851483 5.050293 4.634634 2.667511 3.396655 39 H 6.157526 5.876033 4.619402 2.667716 3.397220 40 H 3.756286 4.032599 2.677010 4.580308 2.144386 41 H 4.848020 7.102749 6.268851 9.801701 6.920716 42 H 7.580100 9.971384 9.579906 13.921385 10.586447 43 H 6.474546 8.684545 8.601583 13.555199 9.809012 44 H 3.044652 4.662565 4.599632 9.535528 5.744066 45 H 2.631681 3.929754 3.455136 7.854415 4.314503 46 H 2.745162 4.782462 4.140529 8.473127 5.014436 47 H 2.699103 4.526537 4.395805 9.382146 5.560846 48 H 3.427872 5.713635 5.374994 10.150559 6.475071 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782773 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015555 9.053927 8.999725 7.885258 6.674643 27 C 8.706738 9.619108 9.369608 8.139330 7.047024 28 C 10.083723 11.000595 10.733165 9.484545 8.413117 29 C 10.820423 11.834051 11.694413 10.505352 9.356627 30 C 10.279600 11.387084 11.407793 10.316705 9.085845 31 C 8.923602 10.050471 10.126592 9.085141 7.826143 32 H 8.965293 9.528971 9.243456 8.345602 7.704811 33 H 8.978252 10.028605 10.214854 9.380543 8.252784 34 H 5.149404 6.027763 5.844303 4.703579 3.518136 35 H 6.802449 8.064190 8.377854 7.511514 6.139680 36 H 2.909872 4.235159 5.267306 5.289004 4.294262 37 H 1.080596 2.125994 3.378671 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399719 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136478 1.079651 41 H 8.286557 9.087262 8.705624 7.418927 6.424048 42 H 11.894987 12.899955 12.734553 11.526084 10.397071 43 H 10.990436 12.148133 12.253615 11.212491 9.951795 44 H 6.707921 7.877693 8.206737 7.445672 6.197837 45 H 5.310350 6.355918 6.568175 5.796813 4.631033 46 H 6.362802 7.338513 7.212634 6.061680 4.841976 47 H 6.749258 7.894677 8.044672 7.084998 5.784425 48 H 7.780735 8.868353 8.852755 7.736708 6.467165 26 27 28 29 30 26 C 0.000000 27 C 1.391072 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390003 2.373276 2.711019 2.385951 1.380404 32 H 5.139043 5.138083 5.713516 6.260399 6.255937 33 H 3.393433 4.306815 4.736395 4.447847 3.557543 34 H 3.181755 3.591551 4.973207 5.854978 5.614919 35 H 2.709641 3.938198 4.876654 4.949766 4.038842 36 H 7.234993 8.256650 9.528895 9.938484 9.113448 37 H 8.326187 9.154258 10.513609 11.135687 10.472661 38 H 10.034524 10.646534 12.028928 12.830321 12.335213 39 H 8.101319 8.173136 9.470043 10.584992 10.536388 40 H 5.845887 6.097985 7.446188 8.444979 8.270408 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898797 4.197545 5.176107 5.236882 4.263341 45 H 3.443767 4.433340 5.668865 6.124765 5.451779 46 H 3.360046 3.611776 4.716674 5.485284 5.324360 47 H 3.995972 4.611114 5.522659 5.913014 5.448151 48 H 2.664147 3.038905 3.795324 4.214934 3.949904 31 32 33 34 35 31 C 0.000000 32 H 5.718174 0.000000 33 H 2.931701 4.152732 0.000000 34 H 4.416221 5.387799 5.245908 0.000000 35 H 2.804193 7.004726 4.399328 3.488918 0.000000 36 H 7.763593 9.348393 8.016952 5.250809 5.199753 37 H 9.098579 9.413975 9.050757 5.696923 6.828776 38 H 10.984054 10.350177 10.832963 7.057752 8.936615 39 H 9.377574 8.350031 9.753058 4.964113 8.038102 40 H 7.067462 7.169756 7.724871 2.691339 5.585030 41 H 3.358316 5.064840 5.006055 3.154308 4.414028 42 H 3.376734 6.944044 5.221609 6.904315 5.947109 43 H 2.129375 6.934701 3.784772 6.532455 4.530394 44 H 2.971872 5.153340 2.541463 3.533684 2.451239 45 H 4.131010 4.682107 3.705332 2.395320 3.255527 46 H 4.353274 7.438472 6.391708 2.553094 3.054028 47 H 4.500956 8.579772 6.691602 3.837536 2.508616 48 H 3.199581 7.595502 5.774698 3.652748 2.478192 36 37 38 39 40 36 H 0.000000 37 H 2.263708 0.000000 38 H 4.686252 2.449371 0.000000 39 H 6.303971 4.943486 4.291451 0.000000 40 H 4.768677 4.285771 4.942301 2.466038 0.000000 41 H 8.176003 8.844859 10.138387 7.348757 5.423016 42 H 10.993687 12.213694 13.900997 11.567014 9.466498 43 H 9.610212 11.098927 13.062581 11.485931 9.182604 44 H 5.522592 6.719310 8.685090 7.983333 5.777396 45 H 4.826390 5.502866 7.206460 6.318691 4.272450 46 H 5.800081 6.802258 8.358599 6.287239 3.970713 47 H 5.429711 6.936733 8.818387 7.499574 5.132877 48 H 6.718224 8.072457 9.857063 7.990478 5.625057 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517424 0.000000 44 H 4.657502 6.246347 4.715465 0.000000 45 H 4.478291 7.181649 6.118512 1.767102 0.000000 46 H 3.371593 6.436957 6.187937 4.651612 4.331812 47 H 4.720295 6.816463 6.074749 4.766780 4.906347 48 H 3.315855 5.104035 4.705319 4.427657 4.776916 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389121 0.0704131 0.0657429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6405205449 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6006687048 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3270. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2237 256. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3270. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1211 313. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000092 0.000005637 0.000002177 2 9 0.000002893 0.000004236 0.000002000 3 9 -0.000002727 -0.000002394 -0.000001243 4 8 -0.000001026 -0.000001306 -0.000000715 5 7 0.000004825 -0.000001163 0.000000155 6 7 0.000004502 -0.000003586 -0.000000755 7 7 0.000007307 -0.000002822 0.000000173 8 7 -0.000001428 0.000001266 0.000000305 9 7 -0.000003614 -0.000007409 -0.000003309 10 6 0.000006288 -0.000004947 -0.000001408 11 6 0.000006357 -0.000001131 0.000000154 12 6 0.000003170 0.000000648 0.000000642 13 6 0.000000198 0.000000619 0.000000322 14 6 -0.000001155 0.000003195 0.000001058 15 6 -0.000004031 0.000003375 0.000000790 16 6 -0.000000857 0.000003199 0.000001092 17 6 -0.000000314 0.000003998 0.000001483 18 6 -0.000001038 0.000001704 0.000000538 19 6 -0.000003236 -0.000005889 -0.000002647 20 6 -0.000001615 -0.000000275 -0.000000281 21 6 -0.000000915 -0.000000025 -0.000000159 22 6 -0.000001398 -0.000001905 -0.000000875 23 6 -0.000002595 -0.000004003 -0.000001881 24 6 -0.000003375 -0.000004205 -0.000001985 25 6 -0.000002958 -0.000002305 -0.000001281 26 6 0.000000190 0.000000847 0.000000356 27 6 -0.000001260 -0.000000838 -0.000000486 28 6 -0.000001274 -0.000000768 -0.000000408 29 6 -0.000000083 0.000001033 0.000000386 30 6 0.000001340 0.000002764 0.000001217 31 6 0.000001394 0.000002691 0.000001231 32 1 0.000006553 -0.000006657 -0.000001744 33 1 0.000006806 0.000000905 0.000001175 34 1 -0.000001335 -0.000001192 -0.000000570 35 1 -0.000000106 0.000004744 0.000001802 36 1 0.000000106 0.000004827 0.000001857 37 1 0.000000162 0.000001511 0.000000605 38 1 -0.000000801 -0.000001724 -0.000000740 39 1 -0.000004420 -0.000005801 -0.000002779 40 1 -0.000003494 -0.000002500 -0.000001400 41 1 -0.000002283 -0.000002251 -0.000001151 42 1 -0.000000172 0.000001070 0.000000368 43 1 0.000002431 0.000004140 0.000001897 44 1 0.000004012 0.000002353 0.000001375 45 1 0.000003079 0.000000060 0.000000445 46 1 -0.000005004 0.000001752 0.000000066 47 1 -0.000004969 0.000005020 0.000001321 48 1 -0.000004222 0.000003501 0.000000829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007409 RMS 0.000002781 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 0.000000041 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= -9.09D-13 DEPred=-1.66D-11 R= 5.47D-02 Trust test= 5.47D-02 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-4.87060563D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18302830D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003689 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 -0.00000 0.00000 0.00000 0.00000 3.27146 R2 3.23498 -0.00000 0.00000 -0.00000 -0.00000 3.23498 R3 2.56207 -0.00000 0.00000 -0.00000 -0.00000 2.56207 R4 2.53989 -0.00000 0.00000 0.00000 0.00000 2.53989 R5 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R6 1.83791 0.00000 0.00000 -0.00000 -0.00000 1.83791 R7 2.54863 -0.00000 0.00000 -0.00000 -0.00000 2.54863 R8 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R9 2.72579 0.00000 0.00000 0.00000 0.00000 2.72579 R10 2.49241 -0.00000 0.00000 -0.00000 -0.00000 2.49241 R11 2.56234 0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49187 0.00000 0.00000 0.00000 0.00000 2.49187 R13 2.45953 0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19096 0.00000 0.00000 0.00000 0.00000 2.19096 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05480 0.00000 0.00000 0.00000 0.00000 2.05480 R21 2.94839 -0.00000 0.00000 -0.00000 -0.00000 2.94839 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 -0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05907 0.00000 0.00000 0.00000 0.00000 2.05907 R26 2.05670 0.00000 0.00000 0.00000 0.00000 2.05670 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58397 0.00000 0.00000 0.00000 0.00000 2.58397 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69667 -0.00000 0.00000 -0.00000 -0.00000 2.69667 R33 2.64352 -0.00000 0.00000 0.00000 0.00000 2.64352 R34 2.64236 -0.00000 0.00000 -0.00000 -0.00000 2.64236 R35 2.60987 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1.85433 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12737 -0.00000 0.00000 -0.00000 -0.00000 2.12737 A5 2.23743 0.00000 0.00000 -0.00000 -0.00000 2.23743 A6 1.78478 0.00000 0.00000 0.00000 0.00000 1.78478 A7 1.78531 0.00000 0.00000 0.00000 0.00000 1.78531 A8 1.95806 -0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01154 -0.00000 0.00000 -0.00000 -0.00000 2.01154 A10 2.12122 0.00000 0.00000 -0.00000 -0.00000 2.12122 A11 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13894 0.00000 0.00000 0.00000 0.00000 2.13895 A14 2.21680 0.00000 0.00000 -0.00000 -0.00000 2.21680 A15 1.97138 -0.00000 0.00000 -0.00000 -0.00000 1.97138 A16 1.87805 0.00000 0.00000 -0.00000 -0.00000 1.87805 A17 1.88557 0.00000 0.00000 0.00000 0.00000 1.88557 A18 1.93271 0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89846 -0.00000 0.00000 -0.00000 -0.00000 1.89845 A21 1.91363 -0.00000 0.00000 0.00000 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-0.00917 D103 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D104 3.13876 0.00000 0.00000 -0.00000 -0.00000 3.13875 D105 0.02865 -0.00000 0.00000 -0.00000 -0.00000 0.02865 D106 -3.13394 0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11940 -0.00000 0.00000 -0.00000 -0.00000 -3.11940 D108 0.00120 0.00000 0.00000 0.00000 0.00000 0.00120 D109 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D110 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D111 0.00109 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D112 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D113 -3.13827 -0.00000 0.00000 0.00000 0.00000 -3.13827 D114 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D115 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D117 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D118 3.13423 0.00000 0.00000 -0.00000 -0.00000 3.13423 D119 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12265 0.00000 0.00000 0.00000 0.00000 3.12265 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 0.00000 0.00000 0.00000 0.00000 -0.01617 D124 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 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 0.000037 0.000004 NO Predicted change in Energy=-1.876684D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902574 8.103133 6.706887 2 9 0 -1.698129 11.030781 3.033327 3 9 0 2.321040 9.169913 -0.074343 4 8 0 1.177341 8.315331 4.492180 5 7 0 1.079684 11.286609 4.980816 6 7 0 2.365408 11.070294 5.325852 7 7 0 2.158773 13.024912 4.211950 8 7 0 -0.480472 7.326293 6.511772 9 7 0 3.576962 4.014987 12.028684 10 6 0 2.968360 12.140005 4.844458 11 6 0 0.977442 12.448235 4.315455 12 6 0 0.046922 10.313776 5.240815 13 6 0 0.063491 9.133604 4.239441 14 6 0 -1.258094 8.319206 4.395839 15 6 0 -1.262417 7.089524 3.487060 16 6 0 -1.427850 7.895334 5.824283 17 6 0 -2.170523 7.374844 8.072255 18 6 0 -0.877188 7.027849 7.795469 19 6 0 2.820683 4.525151 11.313141 20 6 0 0.069110 6.385340 8.712505 21 6 0 -0.209310 6.270889 10.078625 22 6 0 0.686409 5.659978 10.934118 23 6 0 1.889789 5.153220 10.432606 24 6 0 2.181301 5.264750 9.070416 25 6 0 1.275658 5.875403 8.223230 26 6 0 0.192687 9.629688 2.811837 27 6 0 1.221287 9.171727 1.994932 28 6 0 1.317602 9.628085 0.693554 29 6 0 0.423881 10.533477 0.153341 30 6 0 -0.604498 11.000366 0.960167 31 6 0 -0.698082 10.542392 2.259019 32 1 0 4.029029 12.289369 4.960829 33 1 0 0.037755 12.824090 3.946436 34 1 0 0.992099 7.854237 5.328239 35 1 0 -2.085126 8.974999 4.125269 36 1 0 -2.727361 7.232192 8.981973 37 1 0 -1.127465 6.672793 10.482547 38 1 0 0.464579 5.578172 11.988074 39 1 0 3.110569 4.872123 8.684018 40 1 0 1.494817 5.956526 7.169174 41 1 0 1.937701 8.464917 2.381618 42 1 0 0.534343 10.864941 -0.868187 43 1 0 -1.329094 11.713550 0.596355 44 1 0 -0.907546 10.831501 5.209368 45 1 0 0.199107 9.920983 6.243256 46 1 0 -0.411949 6.452176 3.721626 47 1 0 -2.177909 6.517997 3.627582 48 1 0 -1.197599 7.387352 2.442087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849418 0.000000 3 F 8.626080 5.410560 0.000000 4 O 4.647113 4.215477 4.784506 0.000000 5 N 5.382585 3.402118 5.619253 3.012771 0.000000 6 N 6.201850 4.665787 5.724992 3.113894 1.348677 7 N 7.487714 4.499045 5.767119 4.818910 2.185701 8 N 2.551103 5.225466 7.390826 2.793795 4.523495 9 N 9.328389 12.568389 13.214912 9.002780 10.430021 10 C 7.364296 5.127055 5.782307 4.237922 2.077012 11 C 6.297094 3.288116 5.641185 4.141507 1.342585 12 C 3.966843 2.903843 5.893296 2.414970 1.442428 13 C 3.993458 2.856098 4.868940 1.405029 2.493534 14 C 2.844634 3.066383 5.789338 2.437343 3.822680 15 C 3.752972 3.991143 5.463770 2.909516 5.033117 16 C 1.731180 4.206366 7.104401 2.955996 4.301152 17 C 1.711879 6.243382 9.474358 4.990956 5.951700 18 C 2.538391 6.274982 8.760768 4.097611 5.467052 19 C 8.171609 11.458543 12.308463 7.974431 9.425855 20 C 3.975452 7.546941 9.488611 4.771182 6.242531 21 C 4.688219 8.631881 10.857706 6.108266 7.266815 22 C 6.059643 9.846524 11.669527 6.985017 8.200941 23 C 6.749052 10.107828 11.256810 6.767214 8.246013 24 C 6.283985 9.205625 9.944670 5.592336 7.362144 25 C 4.971891 7.896609 8.988679 4.459109 6.311323 26 C 5.204078 2.363748 3.615427 2.349602 2.869951 27 C 6.352216 3.613493 2.343365 2.640378 3.661732 28 C 7.503036 4.066538 1.344051 4.021512 4.603034 29 C 7.740856 3.611725 2.347415 4.930862 4.929685 30 C 6.833734 2.344130 3.602713 4.781159 4.368526 31 C 5.531121 1.355791 4.055043 3.669335 3.335039 32 H 8.283744 6.172491 6.164510 4.913729 3.115215 33 H 6.209112 2.657635 5.893476 4.682457 2.125890 34 H 4.138973 4.753355 5.717078 0.972583 3.451022 35 H 2.844842 2.359734 6.090076 3.348652 4.011424 36 H 2.442387 7.132670 10.547890 6.047985 6.851361 37 H 4.410497 8.649196 11.383133 6.625296 7.511847 38 H 6.753079 10.704940 12.721987 8.011772 9.059043 39 H 7.106782 9.642767 9.787914 5.758868 7.680093 40 H 4.915148 7.283420 7.967249 3.582046 5.776767 41 H 6.501316 4.497515 2.583741 2.248332 3.931153 42 H 8.764801 4.498138 2.587584 5.970552 5.889486 43 H 7.269770 2.557575 4.499266 5.745220 5.020755 44 H 3.696849 2.323766 6.411104 3.345478 2.051449 45 H 3.624908 3.890347 6.706621 2.569304 2.057694 46 H 4.223820 4.805376 5.409686 2.567283 5.213662 47 H 3.538350 4.576958 6.401363 3.903286 5.931510 48 H 4.648419 3.724872 4.678757 3.271753 5.180286 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850050 6.687978 0.000000 9 N 9.806793 12.012133 7.606829 0.000000 10 C 1.318929 1.355934 6.151927 10.862754 0.000000 11 C 2.201379 1.318640 5.760521 11.720541 2.082932 12 C 2.440272 3.587302 3.289153 9.910151 3.467998 13 C 3.198418 4.419643 2.953939 9.960774 4.224069 14 C 4.643617 5.818287 2.463279 10.008216 5.715127 15 C 5.691116 6.889038 3.133109 10.287454 6.726765 16 C 4.971681 6.463440 1.301527 8.865655 6.189019 17 C 6.463261 8.097408 2.300812 7.744389 7.715798 18 C 5.740627 7.617311 1.376348 6.843749 7.044917 19 C 8.882219 11.095539 6.465073 1.159408 9.992581 20 C 6.220225 8.288884 2.455740 5.377792 7.515558 21 C 7.228576 9.254324 3.729591 4.819511 8.481781 22 C 7.971399 10.079565 4.867788 3.501338 9.180523 23 C 7.830512 10.036555 5.070831 2.586425 9.011430 24 C 6.910861 9.155616 4.228671 3.501590 8.108472 25 C 6.047252 8.245347 2.849240 4.820646 7.316187 26 C 3.621648 4.165736 4.410021 11.310546 4.258826 27 C 4.001075 4.543246 5.167538 11.524642 4.470206 28 C 4.963472 4.962371 6.510221 12.848999 5.124915 29 C 5.550907 5.068472 7.178685 13.908861 5.573319 30 C 5.280572 4.723192 6.658416 13.740168 5.399241 31 C 4.366819 4.258927 5.336342 12.503175 4.762316 32 H 2.094521 2.144691 6.882815 10.891480 1.077437 33 H 3.224369 2.146985 6.088947 12.467920 3.140519 34 H 3.497000 5.416928 1.961617 8.143545 4.744203 35 H 5.063488 5.866855 3.314896 10.914437 6.006015 36 H 7.350819 8.954498 3.340548 7.705670 8.581777 37 H 7.624282 9.511527 4.075870 5.620152 8.857439 38 H 8.840914 10.899189 5.825713 3.483120 10.017875 39 H 7.088714 9.347367 4.861809 3.484106 8.220983 40 H 5.505124 7.690780 2.492029 5.632028 6.768386 41 H 3.954673 4.918592 4.919572 10.749648 4.542478 42 H 6.462282 5.754307 8.247161 14.916725 6.339128 43 H 6.035831 5.192053 7.413523 14.629949 6.057751 44 H 3.283720 3.899770 3.763659 10.633849 4.107066 45 H 2.618283 4.195339 2.695615 8.930951 3.814375 46 H 5.622657 7.074595 2.924669 9.531974 6.711084 47 H 6.652012 7.841444 3.442846 10.486283 7.718281 48 H 5.880067 6.795567 4.132835 11.228184 6.761236 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439166 1.547847 0.000000 14 C 4.696058 2.528905 1.560222 0.000000 15 C 5.866770 3.896899 2.549975 1.529058 0.000000 16 C 5.365715 2.892101 2.503824 1.499645 2.477762 17 C 7.054255 4.644505 4.772265 3.903892 4.682955 18 C 6.703039 4.263514 4.238445 3.656525 4.326037 19 C 10.730350 8.836010 8.881283 8.881461 9.192130 20 C 7.544389 5.242683 5.249884 4.912729 5.438208 21 C 8.531243 6.309912 6.508888 6.131036 6.725171 22 C 9.485348 7.381088 7.567879 7.321316 7.829443 23 C 9.563951 7.548654 7.585124 7.508341 7.869325 24 C 8.698355 6.686858 6.541519 6.558262 6.809027 25 C 7.652566 5.486688 5.287324 5.200096 5.508831 26 C 3.289515 2.527678 1.516853 2.516186 3.004278 27 C 4.022411 3.635817 2.525820 3.555064 3.568025 28 C 4.602947 4.770994 3.793498 4.696200 4.572141 29 C 4.614749 5.106149 4.334252 5.072556 5.081152 30 C 3.982061 4.384028 3.832056 4.406774 4.702418 31 C 3.266273 3.081948 2.546910 3.134034 3.707946 32 H 3.123128 4.454047 5.119057 6.635893 7.563715 33 H 1.077244 2.824390 3.702189 4.709052 5.898028 34 H 4.704335 2.636348 1.919525 2.479705 3.009580 35 H 4.634529 2.753615 2.157486 1.089612 2.153875 36 H 7.918905 5.584718 5.822013 4.936899 5.688628 37 H 8.707433 6.489352 6.815448 6.306802 7.009187 38 H 10.311638 8.253840 8.534827 8.253660 8.805335 39 H 9.001780 7.131140 6.870165 7.025388 7.144805 40 H 7.110111 4.980020 4.552566 4.566417 4.737509 41 H 4.530854 3.894654 2.722372 3.780400 3.654376 42 H 5.438134 6.153151 5.413603 6.115846 6.037409 43 H 4.437518 5.042201 4.676269 5.095359 5.453645 44 H 2.639335 1.086296 2.183238 2.663895 4.134570 45 H 3.272495 1.087351 2.157227 2.846413 4.213054 46 H 6.183507 4.174980 2.772045 2.157853 1.088361 47 H 6.752565 4.686186 3.498521 2.163478 1.088354 48 H 5.818320 4.236233 2.805392 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715940 6.598199 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714137 3.015061 2.496367 3.708435 1.398893 22 C 5.964672 4.392389 3.763910 2.446757 2.417182 23 C 6.305755 5.195479 4.257333 1.427017 2.791368 24 C 5.521170 4.938339 3.753447 2.446555 2.417678 25 C 4.140534 3.761287 2.479085 3.709155 1.398279 26 C 3.835225 6.192017 5.722830 10.258403 6.734905 27 C 4.828150 7.187977 6.530394 10.534599 7.363237 28 C 6.071599 8.466956 7.874995 11.877492 8.739434 29 C 6.522905 8.911626 8.507898 12.899061 9.517993 30 C 5.829130 8.135025 7.910538 12.682443 9.047152 31 C 4.500065 6.781972 6.560211 11.426549 7.714735 32 H 7.059081 8.501056 7.732383 10.104210 8.038257 33 H 5.474208 7.182837 7.017734 11.440517 8.010861 34 H 2.470608 4.214453 3.203807 7.088412 3.803001 35 H 2.117625 4.259869 4.326763 9.774130 5.691204 36 H 3.478433 1.076107 2.207416 6.598728 2.934284 37 H 4.825377 2.718521 2.721964 4.570572 2.155799 38 H 6.851485 5.050291 4.634634 2.667511 3.396655 39 H 6.157527 5.876036 4.619403 2.667716 3.397221 40 H 3.756287 4.032605 2.677012 4.580307 2.144386 41 H 4.848020 7.102753 6.268856 9.801710 6.920722 42 H 7.580100 9.971388 9.579908 13.921388 10.586450 43 H 6.474546 8.684552 8.601584 13.555192 9.809010 44 H 3.044653 4.662585 4.599631 9.535502 5.744055 45 H 2.631687 3.929784 3.455141 7.854388 4.314494 46 H 2.745164 4.782454 4.140538 8.473160 5.014455 47 H 2.699100 4.526518 4.395806 9.382174 5.560858 48 H 3.427872 5.713626 5.374998 10.150585 6.475084 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421629 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015568 9.053938 8.999724 7.885244 6.674628 27 C 8.706754 9.619123 9.369612 8.139323 7.047014 28 C 10.083739 11.000610 10.733170 9.484540 8.413109 29 C 10.820437 11.834063 11.694415 10.505343 9.356617 30 C 10.279611 11.387093 11.407790 10.316691 9.085831 31 C 8.923613 10.050478 10.126587 9.085124 7.826126 32 H 8.965347 9.529014 9.243447 8.345542 7.704757 33 H 8.978264 10.028606 10.214826 9.380489 8.252735 34 H 5.149421 6.027776 5.844304 4.703566 3.518119 35 H 6.802451 8.064191 8.377854 7.511512 6.139678 36 H 2.909867 4.235156 5.267308 5.289008 4.294267 37 H 1.080595 2.125993 3.378670 3.863240 3.393426 38 H 2.140088 1.080150 2.152042 3.399719 3.862673 39 H 3.863039 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286575 9.087280 8.705632 7.418924 6.424042 42 H 11.895000 12.899967 12.734556 11.526077 10.397062 43 H 10.990446 12.148140 12.253610 11.212475 9.951779 44 H 6.707934 7.877696 8.206715 7.445628 6.197794 45 H 5.310371 6.355927 6.568152 5.796760 4.630980 46 H 6.362811 7.338529 7.212665 6.061723 4.842017 47 H 6.749252 7.894681 8.044696 7.085040 5.784465 48 H 7.780740 8.868364 8.852779 7.736740 6.467194 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390003 2.373277 2.711019 2.385951 1.380404 32 H 5.139025 5.138059 5.713485 6.260366 6.255909 33 H 3.393454 4.306840 4.736423 4.447873 3.557564 34 H 3.181755 3.591552 4.973208 5.854978 5.614919 35 H 2.709641 3.938198 4.876654 4.949766 4.038842 36 H 7.235002 8.256656 9.528900 9.938489 9.113455 37 H 8.326212 9.154284 10.513633 11.135710 10.472684 38 H 10.034541 10.646555 12.028950 12.830339 12.335228 39 H 8.101294 8.173118 9.470028 10.584974 10.536364 40 H 5.845857 6.097961 7.446168 8.444957 8.270382 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140641 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898797 4.197545 5.176107 5.236882 4.263340 45 H 3.443766 4.433339 5.668864 6.124764 5.451777 46 H 3.360042 3.611771 4.716669 5.485279 5.324356 47 H 3.995972 4.611113 5.522659 5.913015 5.448152 48 H 2.664148 3.038907 3.795325 4.214933 3.949903 31 32 33 34 35 31 C 0.000000 32 H 5.718153 0.000000 33 H 2.931719 4.152732 0.000000 34 H 4.416220 5.387794 5.245912 0.000000 35 H 2.804194 7.004720 4.399331 3.488920 0.000000 36 H 7.763602 9.348446 8.016971 5.250819 5.199752 37 H 9.098603 9.414070 9.050798 5.696951 6.828781 38 H 10.984069 10.350248 10.832980 7.057772 8.936617 39 H 9.377547 8.349924 9.752982 4.964088 8.038099 40 H 7.067432 7.169653 7.724799 2.691296 5.585027 41 H 3.358316 5.064821 5.006081 3.154310 4.414028 42 H 3.376734 6.944008 5.221635 6.904316 5.947109 43 H 2.129375 6.934672 3.784788 6.532454 4.530395 44 H 2.971871 5.153341 2.541457 3.533679 2.451238 45 H 4.131009 4.682112 3.705327 2.395314 3.255529 46 H 4.353270 7.438463 6.391719 2.553103 3.054028 47 H 4.500957 8.579765 6.691611 3.837542 2.508617 48 H 3.199580 7.595490 5.774711 3.652757 2.478190 36 37 38 39 40 36 H 0.000000 37 H 2.263695 0.000000 38 H 4.686247 2.449369 0.000000 39 H 6.303978 4.943485 4.291451 0.000000 40 H 4.768685 4.285772 4.942300 2.466036 0.000000 41 H 8.176008 8.844885 10.138411 7.348744 5.422994 42 H 10.993691 12.213717 13.901016 11.566998 9.466479 43 H 9.610219 11.098949 13.062595 11.485905 9.182579 44 H 5.522617 6.719347 8.685105 7.983272 5.777333 45 H 4.826425 5.502919 7.206484 6.318617 4.272366 46 H 5.800070 6.802256 8.358609 6.287292 3.970770 47 H 5.429686 6.936710 8.818381 7.499630 5.132938 48 H 6.718211 8.072453 9.857070 7.990519 5.625097 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657502 6.246347 4.715464 0.000000 45 H 4.478290 7.181647 6.118511 1.767101 0.000000 46 H 3.371588 6.436952 6.187934 4.651611 4.331816 47 H 4.720294 6.816464 6.074750 4.766780 4.906350 48 H 3.315858 5.104034 4.705317 4.427656 4.776919 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389120 0.0704132 0.0657428 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6404991526 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6006473131 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= 0.000002 -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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1665. Iteration 1 A*A^-1 deviation from orthogonality is 3.32D-15 for 1301 829. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1665. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3123 455. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000124 0.000005675 0.000002193 2 9 0.000002877 0.000004312 0.000002001 3 9 -0.000002707 -0.000002392 -0.000001274 4 8 -0.000001102 -0.000001347 -0.000000561 5 7 0.000004632 -0.000001320 0.000000036 6 7 0.000004685 -0.000003855 -0.000001040 7 7 0.000007423 -0.000003380 -0.000000841 8 7 -0.000001480 0.000001228 0.000000327 9 7 -0.000003644 -0.000007447 -0.000003296 10 6 0.000006084 -0.000004373 -0.000000518 11 6 0.000006390 -0.000000654 0.000000770 12 6 0.000003074 0.000000498 0.000000565 13 6 0.000000328 0.000000933 0.000000324 14 6 -0.000001097 0.000003123 0.000001098 15 6 -0.000004011 0.000003372 0.000000820 16 6 -0.000000955 0.000003102 0.000001103 17 6 -0.000000195 0.000003997 0.000001522 18 6 -0.000001138 0.000001686 0.000000513 19 6 -0.000003172 -0.000005862 -0.000002678 20 6 -0.000001643 -0.000000211 -0.000000313 21 6 -0.000000824 -0.000000068 -0.000000101 22 6 -0.000001373 -0.000001857 -0.000000921 23 6 -0.000002748 -0.000003944 -0.000001831 24 6 -0.000003483 -0.000004196 -0.000002089 25 6 -0.000002857 -0.000002393 -0.000001238 26 6 0.000000125 0.000000879 0.000000332 27 6 -0.000001258 -0.000000846 -0.000000468 28 6 -0.000001412 -0.000000680 -0.000000469 29 6 -0.000000035 0.000001039 0.000000394 30 6 0.000001394 0.000002707 0.000001231 31 6 0.000001497 0.000002531 0.000001137 32 1 0.000006553 -0.000006663 -0.000001773 33 1 0.000006835 0.000000862 0.000001193 34 1 -0.000001299 -0.000001163 -0.000000658 35 1 -0.000000124 0.000004730 0.000001817 36 1 0.000000128 0.000004807 0.000001881 37 1 0.000000138 0.000001583 0.000000623 38 1 -0.000000788 -0.000001700 -0.000000774 39 1 -0.000004418 -0.000005832 -0.000002788 40 1 -0.000003506 -0.000002526 -0.000001398 41 1 -0.000002277 -0.000002235 -0.000001138 42 1 -0.000000173 0.000001055 0.000000408 43 1 0.000002401 0.000004156 0.000001891 44 1 0.000004091 0.000002314 0.000001421 45 1 0.000003154 0.000000085 0.000000378 46 1 -0.000005043 0.000001769 0.000000051 47 1 -0.000004969 0.000005019 0.000001319 48 1 -0.000004202 0.000003480 0.000000821 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007447 RMS 0.000002783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000334 RMS 0.000000048 Search for a local minimum. Step number 238 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 238 DE= -4.05D-11 DEPred=-1.88D-11 R= 2.16D+00 Trust test= 2.16D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-6.63148307D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18302826D-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 3.27146 0.00000 0.00000 -0.00000 -0.00000 3.27146 R2 3.23498 0.00000 0.00000 0.00000 0.00000 3.23498 R3 2.56207 0.00000 0.00000 0.00000 0.00000 2.56207 R4 2.53989 0.00000 0.00000 0.00000 0.00000 2.53989 R5 2.65512 -0.00000 0.00000 -0.00000 -0.00000 2.65512 R6 1.83791 -0.00000 0.00000 0.00000 0.00000 1.83791 R7 2.54863 0.00000 0.00000 0.00000 0.00000 2.54863 R8 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R9 2.72579 -0.00000 0.00000 -0.00000 -0.00000 2.72579 R10 2.49241 0.00000 0.00000 -0.00000 -0.00000 2.49241 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49187 -0.00000 0.00000 -0.00000 -0.00000 2.49187 R13 2.45953 -0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19096 0.00000 0.00000 -0.00000 -0.00000 2.19096 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92501 -0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05480 -0.00000 0.00000 -0.00000 -0.00000 2.05480 R21 2.94839 0.00000 0.00000 0.00000 0.00000 2.94839 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05907 0.00000 0.00000 -0.00000 -0.00000 2.05907 R26 2.05670 -0.00000 0.00000 -0.00000 -0.00000 2.05670 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58397 -0.00000 0.00000 -0.00000 -0.00000 2.58397 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69667 0.00000 0.00000 0.00000 0.00000 2.69667 R33 2.64352 -0.00000 0.00000 -0.00000 -0.00000 2.64352 R34 2.64236 0.00000 0.00000 0.00000 0.00000 2.64236 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64087 0.00000 0.00000 0.00000 0.00000 2.64087 R40 2.61221 -0.00000 0.00000 -0.00000 -0.00000 2.61221 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62874 0.00000 0.00000 0.00000 0.00000 2.62874 R44 2.62672 -0.00000 0.00000 -0.00000 -0.00000 2.62672 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 -0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85433 0.00000 0.00000 0.00000 0.00000 1.85433 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12737 0.00000 0.00000 -0.00000 -0.00000 2.12737 A5 2.23743 -0.00000 0.00000 0.00000 0.00000 2.23743 A6 1.78478 -0.00000 0.00000 -0.00000 -0.00000 1.78478 A7 1.78531 -0.00000 0.00000 -0.00000 -0.00000 1.78531 A8 1.95806 0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01154 0.00000 0.00000 0.00000 0.00000 2.01154 A10 2.12122 -0.00000 0.00000 0.00000 0.00000 2.12122 A11 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13895 -0.00000 0.00000 -0.00000 -0.00000 2.13894 A14 2.21680 -0.00000 0.00000 0.00000 0.00000 2.21680 A15 1.97138 0.00000 0.00000 0.00000 0.00000 1.97138 A16 1.87805 -0.00000 0.00000 0.00000 0.00000 1.87805 A17 1.88557 -0.00000 0.00000 -0.00000 -0.00000 1.88557 A18 1.93271 -0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89845 0.00000 0.00000 0.00000 0.00000 1.89846 A21 1.91363 0.00000 0.00000 -0.00000 -0.00000 1.91363 A22 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A23 1.86737 -0.00000 0.00000 0.00000 0.00000 1.86737 A24 1.90082 -0.00000 0.00000 -0.00000 -0.00000 1.90082 A25 1.93953 0.00000 0.00000 0.00000 0.00000 1.93953 A26 1.91474 0.00000 0.00000 -0.00000 -0.00000 1.91474 A27 1.94185 0.00000 0.00000 -0.00000 -0.00000 1.94185 A28 1.91654 -0.00000 0.00000 -0.00000 -0.00000 1.91654 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87955 A30 1.91611 -0.00000 0.00000 0.00000 0.00000 1.91611 A31 1.91165 0.00000 0.00000 0.00000 0.00000 1.91165 A32 1.89729 0.00000 0.00000 0.00000 0.00000 1.89729 A33 1.91840 0.00000 0.00000 0.00000 0.00000 1.91840 A34 1.92619 0.00000 0.00000 -0.00000 -0.00000 1.92619 A35 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A36 1.89860 -0.00000 0.00000 -0.00000 -0.00000 1.89860 A37 1.89715 -0.00000 0.00000 -0.00000 -0.00000 1.89715 A38 1.89412 -0.00000 0.00000 0.00000 0.00000 1.89412 A39 1.98586 -0.00000 0.00000 0.00000 0.00000 1.98586 A40 2.15092 0.00000 0.00000 0.00000 0.00000 2.15092 A41 2.14637 -0.00000 0.00000 -0.00000 -0.00000 2.14637 A42 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A43 2.10526 0.00000 0.00000 0.00000 0.00000 2.10526 A44 2.24839 -0.00000 0.00000 -0.00000 -0.00000 2.24838 A45 1.98930 0.00000 0.00000 0.00000 0.00000 1.98931 A46 2.08563 -0.00000 0.00000 -0.00000 -0.00000 2.08563 A47 2.20822 -0.00000 0.00000 -0.00000 -0.00000 2.20822 A48 2.11560 -0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.09200 0.00000 0.00000 -0.00000 -0.00000 2.09200 A50 2.07558 0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 -0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09869 -0.00000 0.00000 -0.00000 -0.00000 2.09869 A53 2.07607 0.00000 0.00000 0.00000 0.00000 2.07607 A54 2.08995 -0.00000 0.00000 -0.00000 -0.00000 2.08995 A55 2.09985 -0.00000 0.00000 0.00000 0.00000 2.09985 A56 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A57 2.09376 0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09498 -0.00000 0.00000 -0.00000 -0.00000 2.09498 A59 2.09444 0.00000 0.00000 0.00000 0.00000 2.09444 A60 2.08976 -0.00000 0.00000 -0.00000 -0.00000 2.08976 A61 2.09333 0.00000 0.00000 -0.00000 -0.00000 2.09333 A62 2.10009 0.00000 0.00000 0.00000 0.00000 2.10009 A63 2.10828 -0.00000 0.00000 -0.00000 -0.00000 2.10828 A64 2.08217 0.00000 0.00000 -0.00000 -0.00000 2.08217 A65 2.09272 0.00000 0.00000 0.00000 0.00000 2.09272 A66 2.10367 0.00000 0.00000 0.00000 0.00000 2.10367 A67 2.13468 0.00000 0.00000 0.00000 0.00000 2.13468 A68 2.04482 -0.00000 0.00000 -0.00000 -0.00000 2.04482 A69 2.08939 -0.00000 0.00000 0.00000 0.00000 2.08939 A70 2.09042 -0.00000 0.00000 -0.00000 -0.00000 2.09042 A71 2.10338 0.00000 0.00000 0.00000 0.00000 2.10338 A72 2.06839 0.00000 0.00000 0.00000 0.00000 2.06839 A73 2.07459 -0.00000 0.00000 -0.00000 -0.00000 2.07459 A74 2.14020 0.00000 0.00000 0.00000 0.00000 2.14020 A75 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 A76 2.09992 0.00000 0.00000 -0.00000 -0.00000 2.09992 A77 2.12063 0.00000 0.00000 0.00000 0.00000 2.12063 A78 2.07782 0.00000 0.00000 0.00000 0.00000 2.07782 A79 2.12174 -0.00000 0.00000 0.00000 0.00000 2.12174 A80 2.08362 -0.00000 0.00000 -0.00000 -0.00000 2.08362 A81 2.07383 0.00000 0.00000 0.00000 0.00000 2.07383 A82 2.05767 -0.00000 0.00000 -0.00000 -0.00000 2.05767 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 A85 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D1 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D2 3.13292 0.00000 0.00000 0.00001 0.00001 3.13292 D3 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D4 -3.12095 -0.00000 0.00000 0.00000 0.00000 -3.12095 D5 1.24344 -0.00000 0.00000 0.00001 0.00001 1.24345 D6 -0.85140 0.00000 0.00000 0.00001 0.00001 -0.85139 D7 -2.93464 0.00000 0.00000 0.00001 0.00001 -2.93462 D8 0.00645 0.00000 0.00000 0.00000 0.00000 0.00645 D9 3.07608 0.00000 0.00000 0.00000 0.00000 3.07608 D10 -0.00818 0.00000 0.00000 0.00000 0.00000 -0.00818 D11 -3.13728 -0.00000 0.00000 -0.00000 -0.00000 -3.13728 D12 -3.07202 0.00000 0.00000 0.00000 0.00000 -3.07202 D13 0.08207 -0.00000 0.00000 -0.00000 -0.00000 0.08207 D14 -1.34769 -0.00000 0.00000 -0.00001 -0.00001 -1.34770 D15 2.79691 -0.00000 0.00000 -0.00002 -0.00002 2.79689 D16 0.74992 -0.00000 0.00000 -0.00002 -0.00002 0.74990 D17 1.70770 -0.00000 0.00000 -0.00001 -0.00001 1.70768 D18 -0.43089 -0.00000 0.00000 -0.00002 -0.00002 -0.43090 D19 -2.47788 -0.00000 0.00000 -0.00002 -0.00002 -2.47789 D20 -0.00287 -0.00000 0.00000 -0.00001 -0.00001 -0.00287 D21 3.13049 0.00000 0.00000 0.00000 0.00000 3.13049 D22 -0.00180 0.00000 0.00000 0.00001 0.00001 -0.00179 D23 -3.13501 0.00000 0.00000 0.00000 0.00000 -3.13501 D24 0.00589 -0.00000 0.00000 -0.00001 -0.00001 0.00588 D25 3.13429 -0.00000 0.00000 -0.00000 -0.00000 3.13429 D26 -0.00628 -0.00000 0.00000 0.00000 0.00000 -0.00628 D27 -3.13868 -0.00000 0.00000 -0.00001 -0.00001 -3.13869 D28 0.01062 -0.00000 0.00000 -0.00000 -0.00000 0.01062 D29 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3.13376 D102 -0.00917 -0.00000 0.00000 -0.00000 -0.00000 -0.00917 D103 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D104 3.13875 -0.00000 0.00000 0.00000 0.00000 3.13876 D105 0.02865 0.00000 0.00000 0.00000 0.00000 0.02865 D106 -3.13394 -0.00000 0.00000 0.00000 0.00000 -3.13394 D107 -3.11940 0.00000 0.00000 0.00000 0.00000 -3.11940 D108 0.00120 -0.00000 0.00000 -0.00000 -0.00000 0.00120 D109 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D110 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D111 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D112 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D113 -3.13827 0.00000 0.00000 -0.00000 -0.00000 -3.13827 D114 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D115 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D116 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D117 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D118 3.13423 -0.00000 0.00000 0.00000 0.00000 3.13423 D119 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12265 -0.00000 0.00000 -0.00000 -0.00000 3.12265 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 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 0.000038 0.000004 NO Predicted change in Energy=-2.149571D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902558 8.103167 6.706898 2 9 0 -1.698141 11.030766 3.033311 3 9 0 2.321061 9.169923 -0.074331 4 8 0 1.177347 8.315349 4.492191 5 7 0 1.079662 11.286624 4.980821 6 7 0 2.365382 11.070326 5.325883 7 7 0 2.158749 13.024926 4.211949 8 7 0 -0.480471 7.326284 6.511768 9 7 0 3.576949 4.014938 12.028664 10 6 0 2.968332 12.140038 4.844489 11 6 0 0.977421 12.448241 4.315443 12 6 0 0.046906 10.313784 5.240813 13 6 0 0.063491 9.133610 4.239443 14 6 0 -1.258088 8.319200 4.395837 15 6 0 -1.262394 7.089513 3.487065 16 6 0 -1.427845 7.895334 5.824282 17 6 0 -2.170507 7.374878 8.072266 18 6 0 -0.877181 7.027859 7.795472 19 6 0 2.820675 4.525114 11.313125 20 6 0 0.069114 6.385340 8.712503 21 6 0 -0.209279 6.270938 10.078633 22 6 0 0.686436 5.660015 10.934121 23 6 0 1.889784 5.153197 10.432594 24 6 0 2.181270 5.264679 9.070395 25 6 0 1.275631 5.875344 8.223214 26 6 0 0.192690 9.629689 2.811837 27 6 0 1.221298 9.171735 1.994938 28 6 0 1.317615 9.628088 0.693559 29 6 0 0.423888 10.533470 0.153338 30 6 0 -0.604499 11.000352 0.960157 31 6 0 -0.698085 10.542383 2.259011 32 1 0 4.028997 12.289414 4.960877 33 1 0 0.037738 12.824082 3.946402 34 1 0 0.992103 7.854248 5.328246 35 1 0 -2.085124 8.974984 4.125259 36 1 0 -2.727340 7.232241 8.981990 37 1 0 -1.127408 6.672889 10.482564 38 1 0 0.464628 5.578246 11.988084 39 1 0 3.110514 4.872006 8.683987 40 1 0 1.494768 5.956431 7.169150 41 1 0 1.937717 8.464934 2.381632 42 1 0 0.534352 10.864930 -0.868191 43 1 0 -1.329101 11.713527 0.596339 44 1 0 -0.907567 10.831502 5.209359 45 1 0 0.199087 9.920994 6.243255 46 1 0 -0.411923 6.452172 3.721641 47 1 0 -2.177883 6.517980 3.627582 48 1 0 -1.197569 7.387336 2.442091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849402 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647104 4.215477 4.784507 0.000000 5 N 5.382548 3.402123 5.619257 3.012768 0.000000 6 N 6.201809 4.665798 5.725016 3.113899 1.348677 7 N 7.487678 4.499051 5.767113 4.818900 2.185701 8 N 2.551103 5.225472 7.390824 2.793797 4.523506 9 N 9.328388 12.568404 13.214901 9.002780 10.430050 10 C 7.364255 5.127067 5.782330 4.237923 2.077012 11 C 6.297060 3.288119 5.641175 4.141498 1.342585 12 C 3.966809 2.903844 5.893297 2.414969 1.442428 13 C 3.993445 2.856099 4.868940 1.405029 2.493534 14 C 2.844636 3.066384 5.789339 2.437344 3.822680 15 C 3.752993 3.991145 5.463771 2.909517 5.033117 16 C 1.731180 4.206365 7.104401 2.955995 4.301147 17 C 1.711879 6.243373 9.474355 4.990946 5.951671 18 C 2.538391 6.274982 8.760764 4.097606 5.467044 19 C 8.171608 11.458556 12.308453 7.974430 9.425880 20 C 3.975452 7.546946 9.488605 4.771179 6.242535 21 C 4.688220 8.631872 10.857689 6.108247 7.266785 22 C 6.059644 9.846520 11.669510 6.985002 8.200923 23 C 6.749050 10.107839 11.256801 6.767212 8.246033 24 C 6.283982 9.205648 9.944671 5.592352 7.362199 25 C 4.971888 7.896631 8.988683 4.459127 6.311376 26 C 5.204069 2.363748 3.615427 2.349602 2.869955 27 C 6.352211 3.613493 2.343365 2.640379 3.661735 28 C 7.503032 4.066538 1.344051 4.021513 4.603040 29 C 7.740850 3.611724 2.347415 4.930863 4.929692 30 C 6.833725 2.344130 3.602712 4.781159 4.368534 31 C 5.531110 1.355791 4.055043 3.669335 3.335045 32 H 8.283702 6.172505 6.164543 4.913732 3.115215 33 H 6.209083 2.657629 5.893449 4.682442 2.125889 34 H 4.138965 4.753357 5.717077 0.972583 3.451025 35 H 2.844841 2.359734 6.090076 3.348653 4.011426 36 H 2.442388 7.132659 10.547887 6.047975 6.851324 37 H 4.410499 8.649172 11.383108 6.625265 7.511783 38 H 6.753081 10.704929 12.721964 8.011749 9.059006 39 H 7.106780 9.642801 9.787924 5.758897 7.680177 40 H 4.915143 7.283454 7.967265 3.582089 5.776855 41 H 6.501313 4.497515 2.583741 2.248333 3.931154 42 H 8.764797 4.498138 2.587583 5.970553 5.889493 43 H 7.269759 2.557575 4.499266 5.745221 5.020763 44 H 3.696813 2.323767 6.411104 3.345477 2.051449 45 H 3.624867 3.890347 6.706622 2.569302 2.057692 46 H 4.223838 4.805379 5.409693 2.567286 5.213663 47 H 3.538384 4.576958 6.401363 3.903288 5.931511 48 H 4.648439 3.724875 4.678756 3.271750 5.180287 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850057 6.687987 0.000000 9 N 9.806817 12.012169 7.606827 0.000000 10 C 1.318929 1.355934 6.151934 10.862782 0.000000 11 C 2.201379 1.318640 5.760532 11.720576 2.082932 12 C 2.440272 3.587302 3.289165 9.910176 3.467998 13 C 3.198425 4.419638 2.953944 9.960781 4.224073 14 C 4.643621 5.818285 2.463277 10.008212 5.715131 15 C 5.691123 6.889035 3.133096 10.287427 6.726771 16 C 4.971675 6.463435 1.301527 8.865653 6.189013 17 C 6.463223 8.097379 2.300812 7.744388 7.715761 18 C 5.740612 7.617304 1.376347 6.843748 7.044903 19 C 8.882238 11.095569 6.465071 1.159408 9.992604 20 C 6.220220 8.288888 2.455739 5.377791 7.515554 21 C 7.228530 9.254291 3.729588 4.819511 8.481735 22 C 7.971365 10.079544 4.867785 3.501338 9.180488 23 C 7.830525 10.036578 5.070829 2.586425 9.011445 24 C 6.910919 9.155678 4.228670 3.501590 8.108533 25 C 6.047307 8.245403 2.849240 4.820646 7.316243 26 C 3.621664 4.165733 4.410023 11.310550 4.258840 27 C 4.001096 4.543240 5.167538 11.524639 4.470223 28 C 4.963496 4.962367 6.510220 12.848994 5.124938 29 C 5.550931 5.068473 7.178686 13.908861 5.573343 30 C 5.280592 4.723197 6.658419 13.740173 5.399263 31 C 4.366837 4.258931 5.336346 12.503182 4.762333 32 H 2.094521 2.144691 6.882821 10.891506 1.077437 33 H 3.224369 2.146985 6.088959 12.467958 3.140519 34 H 3.497008 5.416927 1.961618 8.143545 4.744208 35 H 5.063493 5.866857 3.314897 10.914437 6.006021 36 H 7.350771 8.954460 3.340548 7.705668 8.581729 37 H 7.624198 9.511457 4.075865 5.620152 8.857353 38 H 8.840856 10.899146 5.825710 3.483119 10.017815 39 H 7.088812 9.347464 4.861810 3.484106 8.221086 40 H 5.505228 7.690873 2.492032 5.632029 6.768489 41 H 3.954691 4.918582 4.919571 10.749641 4.542491 42 H 6.462307 5.754309 8.247161 14.916724 6.339154 43 H 6.035851 5.192061 7.413526 14.629957 6.057774 44 H 3.283719 3.899773 3.763672 10.633877 4.107066 45 H 2.618277 4.195340 2.695629 8.930980 3.814371 46 H 5.622665 7.074592 2.924650 9.531938 6.711091 47 H 6.652018 7.841442 3.442832 10.486253 7.718286 48 H 5.880076 6.795564 4.132823 11.228155 6.761245 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439160 1.547846 0.000000 14 C 4.696056 2.528904 1.560223 0.000000 15 C 5.866766 3.896899 2.549975 1.529057 0.000000 16 C 5.365711 2.892097 2.503823 1.499645 2.477762 17 C 7.054231 4.644482 4.772255 3.903893 4.682966 18 C 6.703036 4.263510 4.238442 3.656524 4.326032 19 C 10.730381 8.836032 8.881288 8.881456 9.192105 20 C 7.544397 5.242690 5.249885 4.912727 5.438196 21 C 8.531218 6.309892 6.508874 6.131031 6.725168 22 C 9.485335 7.381078 7.567869 7.321311 7.829434 23 C 9.563975 7.548672 7.585128 7.508336 7.869303 24 C 8.698412 6.686903 6.541537 6.558260 6.808995 25 C 7.652619 5.486732 5.287344 5.200094 5.508800 26 C 3.289509 2.527679 1.516853 2.516186 3.004280 27 C 4.022401 3.635818 2.525820 3.555065 3.568027 28 C 4.602938 4.770996 3.793498 4.696200 4.572142 29 C 4.614744 5.106151 4.334252 5.072557 5.081153 30 C 3.982060 4.384030 3.832056 4.406774 4.702420 31 C 3.266272 3.081949 2.546910 3.134034 3.707947 32 H 3.123128 4.454047 5.119063 6.635898 7.563723 33 H 1.077243 2.824390 3.702177 4.709046 5.898017 34 H 4.704334 2.636353 1.919526 2.479703 3.009572 35 H 4.634530 2.753615 2.157487 1.089612 2.153875 36 H 7.918874 5.584689 5.822002 4.936900 5.688642 37 H 8.707374 6.489305 6.815420 6.306795 7.009194 38 H 10.311606 8.253816 8.534810 8.253654 8.805331 39 H 9.001866 7.131205 6.870196 7.025387 7.144764 40 H 7.110196 4.980092 4.552604 4.566417 4.737464 41 H 4.530842 3.894654 2.722372 3.780401 3.654378 42 H 5.438129 6.153153 5.413603 6.115846 6.037410 43 H 4.437520 5.042203 4.676269 5.095359 5.453646 44 H 2.639339 1.086296 2.183238 2.663896 4.134571 45 H 3.272497 1.087351 2.157226 2.846411 4.213050 46 H 6.183504 4.174979 2.772047 2.157853 1.088361 47 H 6.752562 4.686185 3.498522 2.163477 1.088354 48 H 5.818315 4.236232 2.805391 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715938 6.598198 5.684343 0.000000 20 C 3.586473 2.530809 1.466033 4.218383 0.000000 21 C 4.714135 3.015064 2.496367 3.708435 1.398893 22 C 5.964670 4.392391 3.763910 2.446757 2.417182 23 C 6.305753 5.195478 4.257332 1.427017 2.791367 24 C 5.521169 4.938336 3.753446 2.446555 2.417678 25 C 4.140534 3.761284 2.479084 3.709155 1.398279 26 C 3.835224 6.192009 5.722828 10.258405 6.734904 27 C 4.828150 7.187972 6.530391 10.534595 7.363233 28 C 6.071599 8.466951 7.874991 11.877487 8.739430 29 C 6.522904 8.911621 8.507896 12.899060 9.517991 30 C 5.829129 8.135019 7.910536 12.682447 9.047152 31 C 4.500064 6.781964 6.560209 11.426555 7.714736 32 H 7.059075 8.501015 7.732366 10.104229 8.038250 33 H 5.474205 7.182820 7.017735 11.440551 8.010874 34 H 2.470605 4.214444 3.203802 7.088412 3.802998 35 H 2.117625 4.259869 4.326763 9.774130 5.691204 36 H 3.478433 1.076107 2.207416 6.598726 2.934283 37 H 4.825373 2.718526 2.721963 4.570572 2.155799 38 H 6.851482 5.050293 4.634634 2.667511 3.396655 39 H 6.157526 5.876033 4.619402 2.667716 3.397220 40 H 3.756286 4.032599 2.677010 4.580308 2.144386 41 H 4.848020 7.102749 6.268852 9.801702 6.920717 42 H 7.580100 9.971384 9.579906 13.921386 10.586448 43 H 6.474545 8.684545 8.601583 13.555199 9.809011 44 H 3.044651 4.662564 4.599631 9.535527 5.744065 45 H 2.631681 3.929753 3.455135 7.854414 4.314502 46 H 2.745162 4.782462 4.140529 8.473126 5.014436 47 H 2.699103 4.526538 4.395806 9.382146 5.560847 48 H 3.427872 5.713636 5.374994 10.150558 6.475071 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782773 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015554 9.053926 8.999725 7.885259 6.674643 27 C 8.706738 9.619108 9.369608 8.139331 7.047025 28 C 10.083723 11.000595 10.733165 9.484546 8.413118 29 C 10.820423 11.834051 11.694413 10.505353 9.356628 30 C 10.279599 11.387083 11.407793 10.316706 9.085846 31 C 8.923601 10.050470 10.126592 9.085141 7.826143 32 H 8.965293 9.528971 9.243458 8.345606 7.704814 33 H 8.978249 10.028603 10.214854 9.380544 8.252784 34 H 5.149404 6.027763 5.844303 4.703580 3.518137 35 H 6.802449 8.064190 8.377853 7.511514 6.139680 36 H 2.909872 4.235159 5.267306 5.289004 4.294262 37 H 1.080596 2.125994 3.378671 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399719 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136478 1.079651 41 H 8.286558 9.087263 8.705624 7.418929 6.424049 42 H 11.894986 12.899955 12.734553 11.526085 10.397072 43 H 10.990435 12.148133 12.253615 11.212491 9.951795 44 H 6.707919 7.877691 8.206736 7.445672 6.197836 45 H 5.310348 6.355916 6.568174 5.796813 4.631033 46 H 6.362802 7.338513 7.212634 6.061680 4.841976 47 H 6.749258 7.894678 8.044672 7.084998 5.784425 48 H 7.780735 8.868353 8.852755 7.736707 6.467165 26 27 28 29 30 26 C 0.000000 27 C 1.391072 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390002 2.373276 2.711019 2.385951 1.380404 32 H 5.139043 5.138082 5.713515 6.260398 6.255936 33 H 3.393433 4.306816 4.736397 4.447848 3.557544 34 H 3.181755 3.591551 4.973207 5.854978 5.614919 35 H 2.709641 3.938198 4.876653 4.949765 4.038841 36 H 7.234993 8.256650 9.528895 9.938483 9.113448 37 H 8.326186 9.154258 10.513608 11.135686 10.472660 38 H 10.034523 10.646534 12.028928 12.830320 12.335212 39 H 8.101320 8.173137 9.470044 10.584994 10.536389 40 H 5.845888 6.097986 7.446189 8.444980 8.270409 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898797 4.197545 5.176107 5.236882 4.263341 45 H 3.443767 4.433340 5.668865 6.124765 5.451779 46 H 3.360047 3.611777 4.716675 5.485285 5.324361 47 H 3.995972 4.611114 5.522659 5.913014 5.448151 48 H 2.664147 3.038905 3.795324 4.214934 3.949905 31 32 33 34 35 31 C 0.000000 32 H 5.718173 0.000000 33 H 2.931702 4.152732 0.000000 34 H 4.416221 5.387800 5.245908 0.000000 35 H 2.804193 7.004726 4.399328 3.488919 0.000000 36 H 7.763592 9.348393 8.016950 5.250809 5.199753 37 H 9.098578 9.413973 9.050754 5.696923 6.828776 38 H 10.984053 10.350176 10.832960 7.057752 8.936615 39 H 9.377575 8.350036 9.753060 4.964114 8.038102 40 H 7.067463 7.169760 7.724874 2.691340 5.585030 41 H 3.358316 5.064840 5.006056 3.154308 4.414028 42 H 3.376734 6.944043 5.221610 6.904316 5.947109 43 H 2.129375 6.934699 3.784772 6.532455 4.530394 44 H 2.971872 5.153340 2.541463 3.533684 2.451239 45 H 4.131010 4.682107 3.705332 2.395320 3.255528 46 H 4.353274 7.438472 6.391709 2.553093 3.054028 47 H 4.500956 8.579772 6.691602 3.837536 2.508616 48 H 3.199582 7.595502 5.774698 3.652747 2.478192 36 37 38 39 40 36 H 0.000000 37 H 2.263708 0.000000 38 H 4.686252 2.449371 0.000000 39 H 6.303971 4.943486 4.291451 0.000000 40 H 4.768677 4.285771 4.942301 2.466038 0.000000 41 H 8.176003 8.844858 10.138387 7.348759 5.423018 42 H 10.993686 12.213693 13.900997 11.567015 9.466500 43 H 9.610211 11.098926 13.062580 11.485932 9.182605 44 H 5.522590 6.719307 8.685087 7.983333 5.777397 45 H 4.826390 5.502864 7.206458 6.318692 4.272451 46 H 5.800081 6.802258 8.358599 6.287238 3.970712 47 H 5.429711 6.936734 8.818388 7.499574 5.132876 48 H 6.718224 8.072457 9.857063 7.990477 5.625056 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517424 0.000000 44 H 4.657502 6.246347 4.715465 0.000000 45 H 4.478290 7.181649 6.118512 1.767102 0.000000 46 H 3.371594 6.436958 6.187938 4.651612 4.331812 47 H 4.720295 6.816463 6.074749 4.766780 4.906347 48 H 3.315855 5.104036 4.705319 4.427657 4.776916 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389122 0.0704131 0.0657429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6405510528 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6006992117 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= -0.000002 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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1665. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2683 2666. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1665. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 2362 2166. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000097 0.000005622 0.000002190 2 9 0.000002886 0.000004238 0.000001998 3 9 -0.000002739 -0.000002389 -0.000001231 4 8 -0.000001031 -0.000001305 -0.000000727 5 7 0.000004810 -0.000001230 0.000000164 6 7 0.000004416 -0.000003452 -0.000000563 7 7 0.000007319 -0.000002641 0.000000469 8 7 -0.000001420 0.000001310 0.000000263 9 7 -0.000003614 -0.000007407 -0.000003313 10 6 0.000006334 -0.000005094 -0.000001772 11 6 0.000006416 -0.000001253 0.000000014 12 6 0.000003191 0.000000663 0.000000658 13 6 0.000000173 0.000000607 0.000000344 14 6 -0.000001151 0.000003198 0.000001057 15 6 -0.000004030 0.000003372 0.000000780 16 6 -0.000000816 0.000003193 0.000001104 17 6 -0.000000347 0.000004020 0.000001508 18 6 -0.000001066 0.000001694 0.000000502 19 6 -0.000003246 -0.000005887 -0.000002645 20 6 -0.000001601 -0.000000293 -0.000000276 21 6 -0.000000922 -0.000000024 -0.000000133 22 6 -0.000001392 -0.000001911 -0.000000866 23 6 -0.000002583 -0.000004008 -0.000001881 24 6 -0.000003371 -0.000004205 -0.000001977 25 6 -0.000002945 -0.000002306 -0.000001292 26 6 0.000000197 0.000000826 0.000000377 27 6 -0.000001254 -0.000000840 -0.000000492 28 6 -0.000001253 -0.000000772 -0.000000433 29 6 -0.000000085 0.000001027 0.000000391 30 6 0.000001333 0.000002772 0.000001208 31 6 0.000001388 0.000002708 0.000001229 32 1 0.000006543 -0.000006653 -0.000001731 33 1 0.000006787 0.000000914 0.000001163 34 1 -0.000001348 -0.000001183 -0.000000575 35 1 -0.000000100 0.000004741 0.000001800 36 1 0.000000106 0.000004829 0.000001855 37 1 0.000000162 0.000001508 0.000000601 38 1 -0.000000800 -0.000001725 -0.000000742 39 1 -0.000004423 -0.000005799 -0.000002777 40 1 -0.000003497 -0.000002498 -0.000001397 41 1 -0.000002280 -0.000002255 -0.000001148 42 1 -0.000000171 0.000001070 0.000000368 43 1 0.000002433 0.000004139 0.000001897 44 1 0.000004024 0.000002353 0.000001374 45 1 0.000003067 0.000000055 0.000000443 46 1 -0.000005003 0.000001753 0.000000067 47 1 -0.000004969 0.000005020 0.000001320 48 1 -0.000004222 0.000003500 0.000000827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007407 RMS 0.000002783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000443 RMS 0.000000058 Search for a local minimum. Step number 239 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 239 DE= 3.68D-11 DEPred=-2.15D-11 R=-1.71D+00 Trust test=-1.71D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-9.82284253D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18302830D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003910 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 0.00000 0.00000 0.00000 0.00000 3.27146 R2 3.23498 -0.00000 0.00000 -0.00000 -0.00000 3.23498 R3 2.56207 -0.00000 0.00000 -0.00000 -0.00000 2.56207 R4 2.53989 -0.00000 0.00000 -0.00000 -0.00000 2.53989 R5 2.65512 -0.00000 0.00000 0.00000 0.00000 2.65512 R6 1.83791 0.00000 0.00000 0.00000 0.00000 1.83791 R7 2.54863 -0.00000 0.00000 -0.00000 -0.00000 2.54863 R8 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R9 2.72579 0.00000 0.00000 0.00000 0.00000 2.72579 R10 2.49241 -0.00000 0.00000 0.00000 0.00000 2.49241 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49187 0.00000 0.00000 0.00000 0.00000 2.49187 R13 2.45953 0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19096 -0.00000 0.00000 0.00000 0.00000 2.19096 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05480 0.00000 0.00000 0.00000 0.00000 2.05480 R21 2.94839 -0.00000 0.00000 -0.00000 -0.00000 2.94839 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 -0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05907 -0.00000 0.00000 0.00000 0.00000 2.05907 R26 2.05670 0.00000 0.00000 0.00000 0.00000 2.05670 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58397 0.00000 0.00000 0.00000 0.00000 2.58397 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69667 -0.00000 0.00000 -0.00000 -0.00000 2.69667 R33 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R34 2.64236 -0.00000 0.00000 -0.00000 -0.00000 2.64236 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R38 2.04119 0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64087 -0.00000 0.00000 -0.00000 -0.00000 2.64087 R40 2.61221 0.00000 0.00000 0.00000 0.00000 2.61221 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62874 0.00000 0.00000 -0.00000 -0.00000 2.62874 R44 2.62672 0.00000 0.00000 0.00000 0.00000 2.62672 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85433 -0.00000 0.00000 -0.00000 -0.00000 1.85433 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12737 -0.00000 0.00000 0.00000 0.00000 2.12737 A5 2.23743 0.00000 0.00000 -0.00000 -0.00000 2.23743 A6 1.78478 0.00000 0.00000 0.00000 0.00000 1.78478 A7 1.78531 -0.00000 0.00000 -0.00000 -0.00000 1.78531 A8 1.95806 -0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01154 -0.00000 0.00000 -0.00000 -0.00000 2.01154 A10 2.12122 0.00000 0.00000 -0.00000 -0.00000 2.12122 A11 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13894 0.00000 0.00000 0.00000 0.00000 2.13895 A14 2.21680 -0.00000 0.00000 -0.00000 -0.00000 2.21680 A15 1.97138 -0.00000 0.00000 -0.00000 -0.00000 1.97138 A16 1.87805 0.00000 0.00000 -0.00000 -0.00000 1.87805 A17 1.88557 0.00000 0.00000 0.00000 0.00000 1.88557 A18 1.93271 0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89846 -0.00000 0.00000 -0.00000 -0.00000 1.89845 A21 1.91363 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000233 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.646137D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902575 8.103132 6.706887 2 9 0 -1.698129 11.030781 3.033326 3 9 0 2.321039 9.169912 -0.074343 4 8 0 1.177340 8.315331 4.492180 5 7 0 1.079684 11.286609 4.980816 6 7 0 2.365408 11.070294 5.325853 7 7 0 2.158775 13.024912 4.211951 8 7 0 -0.480472 7.326294 6.511772 9 7 0 3.576963 4.014987 12.028684 10 6 0 2.968361 12.140004 4.844458 11 6 0 0.977444 12.448234 4.315454 12 6 0 0.046922 10.313776 5.240815 13 6 0 0.063491 9.133604 4.239441 14 6 0 -1.258095 8.319207 4.395840 15 6 0 -1.262418 7.089524 3.487061 16 6 0 -1.427850 7.895334 5.824283 17 6 0 -2.170523 7.374844 8.072255 18 6 0 -0.877189 7.027849 7.795470 19 6 0 2.820684 4.525151 11.313141 20 6 0 0.069110 6.385340 8.712505 21 6 0 -0.209311 6.270887 10.078625 22 6 0 0.686408 5.659976 10.934117 23 6 0 1.889789 5.153221 10.432606 24 6 0 2.181302 5.264753 9.070417 25 6 0 1.275659 5.875406 8.223231 26 6 0 0.192687 9.629688 2.811837 27 6 0 1.221286 9.171727 1.994932 28 6 0 1.317602 9.628084 0.693553 29 6 0 0.423881 10.533476 0.153341 30 6 0 -0.604498 11.000366 0.960166 31 6 0 -0.698082 10.542393 2.259019 32 1 0 4.029030 12.289367 4.960829 33 1 0 0.037757 12.824091 3.946435 34 1 0 0.992099 7.854238 5.328240 35 1 0 -2.085126 8.974999 4.125270 36 1 0 -2.727362 7.232191 8.981973 37 1 0 -1.127467 6.672788 10.482546 38 1 0 0.464577 5.578167 11.988073 39 1 0 3.110572 4.872129 8.684019 40 1 0 1.494820 5.956530 7.169175 41 1 0 1.937701 8.464917 2.381619 42 1 0 0.534343 10.864939 -0.868188 43 1 0 -1.329094 11.713549 0.596354 44 1 0 -0.907546 10.831502 5.209368 45 1 0 0.199106 9.920984 6.243256 46 1 0 -0.411950 6.452176 3.721626 47 1 0 -2.177910 6.517997 3.627582 48 1 0 -1.197601 7.387353 2.442088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849420 0.000000 3 F 8.626080 5.410560 0.000000 4 O 4.647113 4.215477 4.784506 0.000000 5 N 5.382586 3.402118 5.619253 3.012771 0.000000 6 N 6.201850 4.665787 5.724993 3.113894 1.348676 7 N 7.487715 4.499046 5.767120 4.818910 2.185701 8 N 2.551103 5.225466 7.390826 2.793794 4.523495 9 N 9.328389 12.568390 13.214910 9.002779 10.430020 10 C 7.364297 5.127056 5.782307 4.237921 2.077012 11 C 6.297096 3.288117 5.641184 4.141507 1.342585 12 C 3.966844 2.903843 5.893296 2.414970 1.442428 13 C 3.993458 2.856098 4.868940 1.405029 2.493534 14 C 2.844634 3.066384 5.789338 2.437342 3.822680 15 C 3.752972 3.991143 5.463769 2.909517 5.033117 16 C 1.731180 4.206366 7.104401 2.955995 4.301152 17 C 1.711879 6.243383 9.474358 4.990956 5.951701 18 C 2.538391 6.274983 8.760767 4.097611 5.467052 19 C 8.171609 11.458544 12.308462 7.974431 9.425854 20 C 3.975452 7.546942 9.488610 4.771182 6.242531 21 C 4.688219 8.631883 10.857706 6.108266 7.266817 22 C 6.059643 9.846525 11.669527 6.985018 8.200942 23 C 6.749052 10.107829 11.256810 6.767214 8.246013 24 C 6.283985 9.205625 9.944668 5.592335 7.362142 25 C 4.971891 7.896608 8.988677 4.459108 6.311321 26 C 5.204079 2.363748 3.615427 2.349601 2.869951 27 C 6.352216 3.613493 2.343365 2.640378 3.661732 28 C 7.503036 4.066538 1.344051 4.021512 4.603035 29 C 7.740856 3.611725 2.347415 4.930862 4.929686 30 C 6.833734 2.344130 3.602713 4.781159 4.368527 31 C 5.531122 1.355791 4.055043 3.669335 3.335039 32 H 8.283745 6.172492 6.164511 4.913728 3.115215 33 H 6.209114 2.657635 5.893475 4.682456 2.125890 34 H 4.138973 4.753355 5.717078 0.972583 3.451021 35 H 2.844842 2.359734 6.090077 3.348652 4.011424 36 H 2.442387 7.132672 10.547890 6.047986 6.851362 37 H 4.410497 8.649199 11.383134 6.625297 7.511850 38 H 6.753079 10.704942 12.721987 8.011773 9.059046 39 H 7.106783 9.642766 9.787912 5.758866 7.680089 40 H 4.915148 7.283419 7.967246 3.582044 5.776763 41 H 6.501315 4.497515 2.583741 2.248332 3.931153 42 H 8.764802 4.498138 2.587584 5.970552 5.889486 43 H 7.269771 2.557575 4.499266 5.745220 5.020756 44 H 3.696851 2.323766 6.411103 3.345478 2.051449 45 H 3.624909 3.890347 6.706621 2.569304 2.057694 46 H 4.223820 4.805376 5.409685 2.567283 5.213662 47 H 3.538349 4.576959 6.401363 3.903286 5.931510 48 H 4.648418 3.724871 4.678757 3.271753 5.180286 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850049 6.687977 0.000000 9 N 9.806792 12.012132 7.606829 0.000000 10 C 1.318929 1.355934 6.151925 10.862753 0.000000 11 C 2.201379 1.318640 5.760521 11.720541 2.082932 12 C 2.440272 3.587302 3.289153 9.910151 3.467998 13 C 3.198419 4.419643 2.953938 9.960774 4.224069 14 C 4.643617 5.818287 2.463279 10.008217 5.715127 15 C 5.691116 6.889038 3.133110 10.287454 6.726764 16 C 4.971680 6.463440 1.301527 8.865655 6.189018 17 C 6.463261 8.097409 2.300812 7.744389 7.715799 18 C 5.740627 7.617312 1.376348 6.843749 7.044916 19 C 8.882217 11.095537 6.465074 1.159408 9.992580 20 C 6.220224 8.288884 2.455740 5.377792 7.515557 21 C 7.228577 9.254326 3.729591 4.819511 8.481783 22 C 7.971399 10.079567 4.867788 3.501338 9.180524 23 C 7.830510 10.036554 5.070831 2.586425 9.011429 24 C 6.910858 9.155613 4.228671 3.501589 8.108468 25 C 6.047249 8.245344 2.849240 4.820646 7.316183 26 C 3.621649 4.165737 4.410021 11.310546 4.258826 27 C 4.001076 4.543247 5.167538 11.524641 4.470206 28 C 4.963474 4.962372 6.510220 12.848998 5.124915 29 C 5.550909 5.068473 7.178685 13.908861 5.573319 30 C 5.280573 4.723194 6.658416 13.740168 5.399242 31 C 4.366820 4.258929 5.336342 12.503175 4.762317 32 H 2.094521 2.144691 6.882813 10.891478 1.077437 33 H 3.224369 2.146985 6.088947 12.467920 3.140519 34 H 3.496999 5.416928 1.961616 8.143545 4.744202 35 H 5.063489 5.866856 3.314896 10.914437 6.006015 36 H 7.350820 8.954499 3.340548 7.705670 8.581779 37 H 7.624285 9.511531 4.075870 5.620152 8.857443 38 H 8.840916 10.899192 5.825714 3.483120 10.017878 39 H 7.088710 9.347362 4.861809 3.484106 8.220977 40 H 5.505119 7.690775 2.492029 5.632028 6.768381 41 H 3.954674 4.918592 4.919572 10.749647 4.542478 42 H 6.462284 5.754309 8.247161 14.916725 6.339129 43 H 6.035833 5.192055 7.413523 14.629949 6.057752 44 H 3.283720 3.899770 3.763659 10.633850 4.107066 45 H 2.618283 4.195339 2.695615 8.930951 3.814376 46 H 5.622657 7.074595 2.924670 9.531974 6.711083 47 H 6.652012 7.841445 3.442846 10.486283 7.718280 48 H 5.880067 6.795568 4.132836 11.228185 6.761236 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439166 1.547847 0.000000 14 C 4.696058 2.528905 1.560222 0.000000 15 C 5.866770 3.896899 2.549975 1.529058 0.000000 16 C 5.365715 2.892101 2.503824 1.499645 2.477762 17 C 7.054257 4.644507 4.772265 3.903892 4.682955 18 C 6.703040 4.263515 4.238445 3.656525 4.326037 19 C 10.730350 8.836010 8.881283 8.881461 9.192130 20 C 7.544390 5.242684 5.249884 4.912730 5.438208 21 C 8.531246 6.309914 6.508889 6.131036 6.725170 22 C 9.485350 7.381090 7.567880 7.321316 7.829443 23 C 9.563951 7.548654 7.585124 7.508341 7.869325 24 C 8.698353 6.686857 6.541518 6.558263 6.809028 25 C 7.652564 5.486687 5.287323 5.200096 5.508832 26 C 3.289515 2.527678 1.516853 2.516186 3.004278 27 C 4.022410 3.635817 2.525820 3.555064 3.568025 28 C 4.602947 4.770994 3.793498 4.696200 4.572140 29 C 4.614749 5.106149 4.334252 5.072556 5.081151 30 C 3.982061 4.384029 3.832056 4.406774 4.702418 31 C 3.266273 3.081948 2.546910 3.134034 3.707945 32 H 3.123128 4.454047 5.119056 6.635892 7.563714 33 H 1.077244 2.824391 3.702189 4.709052 5.898027 34 H 4.704334 2.636348 1.919524 2.479705 3.009580 35 H 4.634530 2.753615 2.157486 1.089612 2.153875 36 H 7.918908 5.584719 5.822014 4.936899 5.688627 37 H 8.707437 6.489355 6.815450 6.306802 7.009186 38 H 10.311641 8.253843 8.534828 8.253660 8.805335 39 H 9.001776 7.131138 6.870164 7.025388 7.144806 40 H 7.110107 4.980017 4.552564 4.566417 4.737510 41 H 4.530853 3.894654 2.722372 3.780400 3.654376 42 H 5.438134 6.153152 5.413603 6.115846 6.037408 43 H 4.437519 5.042202 4.676269 5.095360 5.453644 44 H 2.639335 1.086296 2.183238 2.663896 4.134571 45 H 3.272495 1.087351 2.157227 2.846413 4.213054 46 H 6.183507 4.174980 2.772045 2.157853 1.088361 47 H 6.752565 4.686186 3.498521 2.163478 1.088354 48 H 5.818319 4.236233 2.805392 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715940 6.598200 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714137 3.015061 2.496367 3.708435 1.398893 22 C 5.964672 4.392389 3.763910 2.446757 2.417182 23 C 6.305756 5.195479 4.257333 1.427017 2.791368 24 C 5.521170 4.938339 3.753447 2.446555 2.417679 25 C 4.140534 3.761287 2.479085 3.709155 1.398279 26 C 3.835225 6.192017 5.722830 10.258403 6.734905 27 C 4.828150 7.187977 6.530394 10.534598 7.363236 28 C 6.071599 8.466956 7.874994 11.877492 8.739434 29 C 6.522905 8.911627 8.507898 12.899061 9.517993 30 C 5.829131 8.135026 7.910539 12.682443 9.047152 31 C 4.500065 6.781973 6.560212 11.426549 7.714736 32 H 7.059080 8.501057 7.732382 10.104208 8.038257 33 H 5.474208 7.182840 7.017735 11.440517 8.010862 34 H 2.470607 4.214453 3.203806 7.088412 3.803001 35 H 2.117625 4.259869 4.326763 9.774130 5.691204 36 H 3.478433 1.076107 2.207416 6.598728 2.934285 37 H 4.825377 2.718520 2.721964 4.570572 2.155799 38 H 6.851485 5.050290 4.634634 2.667511 3.396655 39 H 6.157527 5.876036 4.619403 2.667716 3.397221 40 H 3.756287 4.032605 2.677012 4.580307 2.144386 41 H 4.848019 7.102753 6.268855 9.801709 6.920722 42 H 7.580100 9.971388 9.579908 13.921388 10.586450 43 H 6.474547 8.684553 8.601585 13.555192 9.809011 44 H 3.044654 4.662587 4.599633 9.535502 5.744057 45 H 2.631687 3.929785 3.455142 7.854388 4.314495 46 H 2.745164 4.782454 4.140538 8.473161 5.014455 47 H 2.699100 4.526517 4.395806 9.382174 5.560858 48 H 3.427872 5.713625 5.374998 10.150586 6.475084 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421629 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015569 9.053939 8.999724 7.885243 6.674627 27 C 8.706755 9.619123 9.369612 8.139322 7.047013 28 C 10.083739 11.000610 10.733170 9.484538 8.413108 29 C 10.820437 11.834064 11.694414 10.505342 9.356616 30 C 10.279612 11.387094 11.407791 10.316690 9.085830 31 C 8.923614 10.050479 10.126587 9.085123 7.826125 32 H 8.965348 9.529014 9.243445 8.345538 7.704753 33 H 8.978267 10.028609 10.214827 9.380488 8.252733 34 H 5.149422 6.027777 5.844304 4.703565 3.518118 35 H 6.802451 8.064192 8.377854 7.511512 6.139678 36 H 2.909867 4.235156 5.267308 5.289009 4.294268 37 H 1.080595 2.125993 3.378670 3.863240 3.393426 38 H 2.140088 1.080150 2.152042 3.399719 3.862673 39 H 3.863039 3.400031 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286575 9.087280 8.705631 7.418922 6.424041 42 H 11.895001 12.899968 12.734555 11.526076 10.397061 43 H 10.990448 12.148141 12.253610 11.212474 9.951779 44 H 6.707936 7.877698 8.206716 7.445628 6.197794 45 H 5.310374 6.355929 6.568153 5.796760 4.630979 46 H 6.362811 7.338529 7.212665 6.061724 4.842018 47 H 6.749251 7.894680 8.044696 7.085041 5.784466 48 H 7.780740 8.868364 8.852779 7.736741 6.467195 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425216 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390003 2.373277 2.711019 2.385951 1.380404 32 H 5.139026 5.138059 5.713485 6.260367 6.255910 33 H 3.393453 4.306840 4.736422 4.447872 3.557564 34 H 3.181755 3.591552 4.973208 5.854978 5.614918 35 H 2.709641 3.938198 4.876654 4.949766 4.038843 36 H 7.235002 8.256656 9.528900 9.938489 9.113456 37 H 8.326214 9.154285 10.513634 11.135712 10.472686 38 H 10.034543 10.646556 12.028950 12.830340 12.335229 39 H 8.101293 8.173116 9.470026 10.584972 10.536363 40 H 5.845856 6.097959 7.446166 8.444956 8.270381 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140641 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898797 4.197545 5.176107 5.236881 4.263340 45 H 3.443766 4.433339 5.668864 6.124764 5.451777 46 H 3.360042 3.611771 4.716668 5.485278 5.324355 47 H 3.995972 4.611113 5.522659 5.913015 5.448152 48 H 2.664147 3.038907 3.795325 4.214933 3.949902 31 32 33 34 35 31 C 0.000000 32 H 5.718154 0.000000 33 H 2.931719 4.152732 0.000000 34 H 4.416220 5.387793 5.245912 0.000000 35 H 2.804194 7.004720 4.399332 3.488919 0.000000 36 H 7.763603 9.348447 8.016974 5.250819 5.199752 37 H 9.098605 9.414073 9.050802 5.696951 6.828781 38 H 10.984070 10.350250 10.832983 7.057773 8.936618 39 H 9.377546 8.349918 9.752979 4.964087 8.038098 40 H 7.067431 7.169647 7.724796 2.691294 5.585027 41 H 3.358316 5.064821 5.006080 3.154309 4.414028 42 H 3.376734 6.944010 5.221634 6.904316 5.947110 43 H 2.129375 6.934673 3.784788 6.532454 4.530396 44 H 2.971871 5.153341 2.541458 3.533679 2.451238 45 H 4.131009 4.682112 3.705327 2.395314 3.255529 46 H 4.353270 7.438462 6.391718 2.553103 3.054028 47 H 4.500957 8.579765 6.691611 3.837542 2.508617 48 H 3.199580 7.595490 5.774711 3.652758 2.478190 36 37 38 39 40 36 H 0.000000 37 H 2.263695 0.000000 38 H 4.686246 2.449369 0.000000 39 H 6.303978 4.943485 4.291451 0.000000 40 H 4.768685 4.285772 4.942300 2.466036 0.000000 41 H 8.176008 8.844886 10.138411 7.348742 5.422992 42 H 10.993692 12.213718 13.901017 11.566996 9.466477 43 H 9.610220 11.098951 13.062596 11.485904 9.182577 44 H 5.522619 6.719351 8.685108 7.983270 5.777331 45 H 4.826427 5.502922 7.206487 6.318615 4.272363 46 H 5.800070 6.802255 8.358609 6.287293 3.970772 47 H 5.429684 6.936708 8.818380 7.499632 5.132939 48 H 6.718210 8.072453 9.857070 7.990520 5.625099 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657502 6.246347 4.715464 0.000000 45 H 4.478290 7.181648 6.118511 1.767101 0.000000 46 H 3.371587 6.436951 6.187933 4.651611 4.331816 47 H 4.720293 6.816463 6.074750 4.766780 4.906350 48 H 3.315858 5.104034 4.705316 4.427656 4.776919 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389120 0.0704132 0.0657428 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6404595450 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6006077065 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1665. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1267 223. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2746. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 3554 3306. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000120 0.000005691 0.000002182 2 9 0.000002887 0.000004308 0.000002004 3 9 -0.000002695 -0.000002396 -0.000001286 4 8 -0.000001093 -0.000001349 -0.000000547 5 7 0.000004656 -0.000001251 0.000000035 6 7 0.000004784 -0.000004033 -0.000001309 7 7 0.000007432 -0.000003620 -0.000001242 8 7 -0.000001493 0.000001174 0.000000358 9 7 -0.000003651 -0.000007446 -0.000003296 10 6 0.000006013 -0.000004159 -0.000000031 11 6 0.000006319 -0.000000499 0.000000966 12 6 0.000003051 0.000000487 0.000000543 13 6 0.000000358 0.000000943 0.000000304 14 6 -0.000001103 0.000003121 0.000001099 15 6 -0.000004011 0.000003377 0.000000832 16 6 -0.000000994 0.000003104 0.000001099 17 6 -0.000000173 0.000003972 0.000001493 18 6 -0.000001108 0.000001709 0.000000547 19 6 -0.000003153 -0.000005869 -0.000002673 20 6 -0.000001655 -0.000000194 -0.000000314 21 6 -0.000000819 -0.000000069 -0.000000122 22 6 -0.000001382 -0.000001848 -0.000000932 23 6 -0.000002760 -0.000003938 -0.000001834 24 6 -0.000003488 -0.000004196 -0.000002099 25 6 -0.000002864 -0.000002395 -0.000001227 26 6 0.000000118 0.000000902 0.000000314 27 6 -0.000001259 -0.000000847 -0.000000464 28 6 -0.000001430 -0.000000681 -0.000000442 29 6 -0.000000033 0.000001048 0.000000386 30 6 0.000001400 0.000002700 0.000001239 31 6 0.000001494 0.000002517 0.000001142 32 1 0.000006564 -0.000006669 -0.000001790 33 1 0.000006850 0.000000854 0.000001204 34 1 -0.000001282 -0.000001173 -0.000000652 35 1 -0.000000133 0.000004736 0.000001817 36 1 0.000000128 0.000004804 0.000001884 37 1 0.000000138 0.000001587 0.000000627 38 1 -0.000000789 -0.000001698 -0.000000770 39 1 -0.000004415 -0.000005834 -0.000002790 40 1 -0.000003502 -0.000002527 -0.000001402 41 1 -0.000002281 -0.000002229 -0.000001143 42 1 -0.000000174 0.000001055 0.000000407 43 1 0.000002398 0.000004157 0.000001891 44 1 0.000004074 0.000002314 0.000001422 45 1 0.000003169 0.000000090 0.000000378 46 1 -0.000005045 0.000001769 0.000000049 47 1 -0.000004969 0.000005018 0.000001319 48 1 -0.000004201 0.000003481 0.000000821 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007446 RMS 0.000002786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000592 RMS 0.000000072 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= -2.09D-11 DEPred=-2.65D-11 R= 7.91D-01 Trust test= 7.91D-01 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-1.54765534D-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= 2.18302826D-03 Quartic linear search produced a step of -0.27201. Iteration 1 RMS(Cart)= 0.00000475 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 -0.00000 -0.00000 0.00000 0.00000 3.27146 R2 3.23498 0.00000 0.00000 -0.00000 0.00000 3.23498 R3 2.56207 0.00000 0.00000 0.00000 0.00000 2.56207 R4 2.53989 0.00000 0.00000 0.00000 0.00000 2.53989 R5 2.65512 0.00000 -0.00000 0.00000 0.00000 2.65512 R6 1.83791 -0.00000 -0.00000 -0.00000 -0.00000 1.83791 R7 2.54863 0.00000 0.00000 0.00000 0.00000 2.54863 R8 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R9 2.72579 -0.00000 -0.00000 0.00000 0.00000 2.72579 R10 2.49241 0.00000 -0.00000 0.00000 0.00000 2.49241 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49187 -0.00000 -0.00000 -0.00000 -0.00000 2.49187 R13 2.45953 -0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60092 -0.00000 -0.00000 0.00000 -0.00000 2.60092 R15 2.19096 0.00000 -0.00000 0.00000 -0.00000 2.19096 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03570 -0.00000 -0.00000 -0.00000 -0.00000 2.03570 R18 2.92501 -0.00000 -0.00000 0.00000 0.00000 2.92501 R19 2.05280 -0.00000 -0.00000 0.00000 0.00000 2.05280 R20 2.05480 -0.00000 -0.00000 -0.00000 -0.00000 2.05480 R21 2.94839 0.00000 0.00000 -0.00000 0.00000 2.94839 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 -0.00000 0.00000 -0.00000 2.88950 R24 2.83392 0.00000 -0.00000 0.00000 0.00000 2.83392 R25 2.05907 0.00000 -0.00000 0.00000 0.00000 2.05907 R26 2.05670 -0.00000 -0.00000 -0.00000 -0.00000 2.05670 R27 2.05669 -0.00000 -0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58397 -0.00000 -0.00000 -0.00000 -0.00000 2.58397 R30 2.03355 0.00000 0.00000 -0.00000 0.00000 2.03355 R31 2.77040 -0.00000 -0.00000 -0.00000 -0.00000 2.77040 R32 2.69667 0.00000 0.00000 0.00000 0.00000 2.69667 R33 2.64352 -0.00000 -0.00000 0.00000 -0.00000 2.64352 R34 2.64236 0.00000 0.00000 -0.00000 -0.00000 2.64236 R35 2.60987 -0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64321 -0.00000 -0.00000 -0.00000 -0.00000 2.64321 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64087 0.00000 0.00000 -0.00000 0.00000 2.64087 R40 2.61221 -0.00000 -0.00000 -0.00000 -0.00000 2.61221 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 0.00000 2.04024 R43 2.62874 -0.00000 0.00000 -0.00000 -0.00000 2.62874 R44 2.62672 -0.00000 -0.00000 -0.00000 -0.00000 2.62672 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 -0.00000 -0.00000 0.00000 -0.00000 2.03736 R47 2.61186 -0.00000 -0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 -0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 -0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 -0.00000 -0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 -0.00000 -0.00000 -0.00000 -0.00000 1.56208 A2 1.85433 0.00000 0.00000 -0.00000 0.00000 1.85433 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12737 0.00000 -0.00000 0.00000 0.00000 2.12737 A5 2.23743 -0.00000 0.00000 -0.00000 -0.00000 2.23743 A6 1.78478 -0.00000 -0.00000 -0.00000 -0.00000 1.78478 A7 1.78531 0.00000 0.00000 0.00000 0.00000 1.78531 A8 1.95806 0.00000 -0.00000 0.00000 -0.00000 1.95806 A9 2.01154 0.00000 0.00000 0.00000 0.00000 2.01154 A10 2.12122 0.00000 0.00000 0.00000 0.00000 2.12122 A11 2.15040 -0.00000 -0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13895 -0.00000 -0.00000 0.00000 0.00000 2.13895 A14 2.21680 0.00000 0.00000 -0.00000 0.00000 2.21680 A15 1.97138 0.00000 0.00000 0.00000 0.00000 1.97138 A16 1.87805 -0.00000 0.00000 -0.00000 -0.00000 1.87805 A17 1.88557 -0.00000 -0.00000 0.00000 0.00000 1.88557 A18 1.93271 -0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.89600 0.00000 -0.00000 0.00000 0.00000 1.89600 A20 1.89845 0.00000 0.00000 -0.00000 -0.00000 1.89845 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0.00000 0.00000 0.00536 D101 3.13376 0.00000 -0.00000 0.00000 0.00000 3.13376 D102 -0.00917 -0.00000 -0.00000 0.00000 0.00000 -0.00917 D103 -0.00150 0.00000 0.00000 -0.00000 0.00000 -0.00150 D104 3.13875 -0.00000 0.00000 -0.00000 -0.00000 3.13875 D105 0.02865 0.00000 0.00000 -0.00000 -0.00000 0.02865 D106 -3.13394 -0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11940 0.00000 0.00000 0.00000 0.00000 -3.11940 D108 0.00120 -0.00000 -0.00000 0.00000 -0.00000 0.00120 D109 3.14133 -0.00000 -0.00000 -0.00000 -0.00000 3.14133 D110 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D111 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D112 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D113 -3.13827 0.00000 -0.00000 0.00000 0.00000 -3.13827 D114 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D115 0.00435 -0.00000 -0.00000 -0.00000 -0.00000 0.00435 D116 -3.14157 -0.00000 -0.00000 -0.00000 -0.00000 -3.14157 D117 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D118 3.13423 -0.00000 0.00000 -0.00000 -0.00000 3.13423 D119 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D120 -0.00298 -0.00000 -0.00000 -0.00000 -0.00000 -0.00298 D121 3.12265 -0.00000 -0.00000 -0.00000 -0.00000 3.12265 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 -0.00000 -0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.160513D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902576 8.103126 6.706885 2 9 0 -1.698126 11.030781 3.033330 3 9 0 2.321040 9.169915 -0.074344 4 8 0 1.177340 8.315326 4.492179 5 7 0 1.079685 11.286606 4.980815 6 7 0 2.365412 11.070291 5.325842 7 7 0 2.158770 13.024912 4.211948 8 7 0 -0.480472 7.326293 6.511772 9 7 0 3.576961 4.014991 12.028688 10 6 0 2.968360 12.140006 4.844452 11 6 0 0.977439 12.448235 4.315460 12 6 0 0.046926 10.313772 5.240816 13 6 0 0.063493 9.133601 4.239441 14 6 0 -1.258095 8.319206 4.395839 15 6 0 -1.262422 7.089525 3.487058 16 6 0 -1.427850 7.895332 5.824282 17 6 0 -2.170525 7.374839 8.072253 18 6 0 -0.877189 7.027848 7.795469 19 6 0 2.820683 4.525155 11.313143 20 6 0 0.069110 6.385340 8.712505 21 6 0 -0.209311 6.270890 10.078625 22 6 0 0.686408 5.659980 10.934118 23 6 0 1.889789 5.153223 10.432607 24 6 0 2.181301 5.264754 9.070418 25 6 0 1.275659 5.875405 8.223231 26 6 0 0.192689 9.629686 2.811838 27 6 0 1.221288 9.171726 1.994931 28 6 0 1.317603 9.628086 0.693554 29 6 0 0.423883 10.533480 0.153343 30 6 0 -0.604495 11.000369 0.960170 31 6 0 -0.698079 10.542393 2.259021 32 1 0 4.029030 12.289369 4.960816 33 1 0 0.037750 12.824092 3.946448 34 1 0 0.992101 7.854233 5.328239 35 1 0 -2.085125 8.975001 4.125271 36 1 0 -2.727363 7.232186 8.981971 37 1 0 -1.127467 6.672792 10.482546 38 1 0 0.464578 5.578174 11.988074 39 1 0 3.110571 4.872128 8.684021 40 1 0 1.494819 5.956528 7.169176 41 1 0 1.937702 8.464915 2.381617 42 1 0 0.534346 10.864945 -0.868185 43 1 0 -1.329091 11.713553 0.596359 44 1 0 -0.907543 10.831496 5.209373 45 1 0 0.199113 9.920978 6.243256 46 1 0 -0.411954 6.452176 3.721619 47 1 0 -2.177915 6.517999 3.627581 48 1 0 -1.197608 7.387355 2.442085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849420 0.000000 3 F 8.626081 5.410560 0.000000 4 O 4.647115 4.215477 4.784506 0.000000 5 N 5.382590 3.402114 5.619251 3.012775 0.000000 6 N 6.201858 4.665781 5.724981 3.113895 1.348677 7 N 7.487718 4.499038 5.767116 4.818914 2.185701 8 N 2.551103 5.225463 7.390828 2.793794 4.523494 9 N 9.328389 12.568385 13.214914 9.002779 10.430018 10 C 7.364303 5.127049 5.782302 4.237927 2.077012 11 C 6.297096 3.288112 5.641190 4.141513 1.342585 12 C 3.966847 2.903843 5.893295 2.414970 1.442428 13 C 3.993460 2.856098 4.868940 1.405029 2.493535 14 C 2.844634 3.066382 5.789339 2.437343 3.822679 15 C 3.752969 3.991141 5.463772 2.909518 5.033117 16 C 1.731180 4.206365 7.104402 2.955996 4.301153 17 C 1.711879 6.243382 9.474360 4.990957 5.951703 18 C 2.538391 6.274980 8.760769 4.097611 5.467052 19 C 8.171609 11.458539 12.308465 7.974430 9.425852 20 C 3.975452 7.546938 9.488612 4.771181 6.242530 21 C 4.688219 8.631878 10.857707 6.108265 7.266815 22 C 6.059643 9.846520 11.669529 6.985017 8.200940 23 C 6.749051 10.107825 11.256812 6.767213 8.246011 24 C 6.283984 9.205621 9.944671 5.592335 7.362141 25 C 4.971891 7.896605 8.988680 4.459107 6.311321 26 C 5.204080 2.363748 3.615427 2.349602 2.869949 27 C 6.352218 3.613493 2.343365 2.640378 3.661731 28 C 7.503037 4.066538 1.344051 4.021513 4.603032 29 C 7.740857 3.611725 2.347415 4.930862 4.929682 30 C 6.833735 2.344130 3.602713 4.781159 4.368522 31 C 5.531123 1.355791 4.055043 3.669335 3.335035 32 H 8.283752 6.172484 6.164500 4.913733 3.115215 33 H 6.209111 2.657633 5.893487 4.682463 2.125890 34 H 4.138976 4.753355 5.717080 0.972583 3.451023 35 H 2.844842 2.359732 6.090078 3.348652 4.011421 36 H 2.442387 7.132671 10.547892 6.047987 6.851365 37 H 4.410497 8.649193 11.383134 6.625296 7.511847 38 H 6.753079 10.704936 12.721989 8.011772 9.059042 39 H 7.106782 9.642763 9.787916 5.758866 7.680089 40 H 4.915148 7.283417 7.967250 3.582043 5.776763 41 H 6.501318 4.497515 2.583741 2.248332 3.931153 42 H 8.764802 4.498138 2.587584 5.970553 5.889482 43 H 7.269771 2.557575 4.499266 5.745220 5.020751 44 H 3.696851 2.323768 6.411105 3.345478 2.051449 45 H 3.624916 3.890347 6.706619 2.569303 2.057694 46 H 4.223819 4.805373 5.409686 2.567284 5.213663 47 H 3.538343 4.576957 6.401367 3.903287 5.931510 48 H 4.648415 3.724868 4.678763 3.271757 5.180287 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850052 6.687978 0.000000 9 N 9.806796 12.012134 7.606829 0.000000 10 C 1.318929 1.355934 6.151929 10.862757 0.000000 11 C 2.201379 1.318640 5.760520 11.720538 2.082932 12 C 2.440272 3.587302 3.289150 9.910146 3.467998 13 C 3.198416 4.419643 2.953937 9.960772 4.224069 14 C 4.643616 5.818286 2.463279 10.008217 5.715128 15 C 5.691116 6.889037 3.133113 10.287460 6.726767 16 C 4.971685 6.463440 1.301527 8.865655 6.189022 17 C 6.463270 8.097411 2.300812 7.744388 7.715805 18 C 5.740633 7.617313 1.376348 6.843749 7.044921 19 C 8.882222 11.095539 6.465073 1.159408 9.992584 20 C 6.220229 8.288885 2.455740 5.377792 7.515561 21 C 7.228582 9.254325 3.729591 4.819511 8.481786 22 C 7.971404 10.079566 4.867788 3.501338 9.180527 23 C 7.830515 10.036555 5.070831 2.586425 9.011433 24 C 6.910862 9.155616 4.228671 3.501590 8.108474 25 C 6.047253 8.245346 2.849240 4.820646 7.316188 26 C 3.621641 4.165734 4.410020 11.310545 4.258823 27 C 4.001066 4.543245 5.167539 11.524642 4.470203 28 C 4.963461 4.962367 6.510221 12.848999 5.124909 29 C 5.550896 5.068465 7.178685 13.908861 5.573310 30 C 5.280562 4.723184 6.658416 13.740166 5.399233 31 C 4.366811 4.258921 5.336341 12.503172 4.762310 32 H 2.094521 2.144691 6.882819 10.891487 1.077437 33 H 3.224369 2.146985 6.088944 12.467914 3.140519 34 H 3.497001 5.416931 1.961617 8.143543 4.744207 35 H 5.063485 5.866850 3.314896 10.914436 6.006012 36 H 7.350829 8.954502 3.340548 7.705669 8.581785 37 H 7.624290 9.511529 4.075870 5.620152 8.857445 38 H 8.840920 10.899190 5.825713 3.483119 10.017880 39 H 7.088713 9.347367 4.861809 3.484106 8.220984 40 H 5.505123 7.690779 2.492030 5.632028 6.768387 41 H 3.954666 4.918593 4.919574 10.749650 4.542478 42 H 6.462270 5.754299 8.247161 14.916725 6.339119 43 H 6.035821 5.192043 7.413522 14.629946 6.057742 44 H 3.283721 3.899770 3.763653 10.633841 4.107066 45 H 2.618285 4.195339 2.695613 8.930944 3.814376 46 H 5.622658 7.074596 2.924676 9.531983 6.711087 47 H 6.652012 7.841443 3.442848 10.486288 7.718282 48 H 5.880066 6.795567 4.132839 11.228192 6.761238 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439168 1.547847 0.000000 14 C 4.696058 2.528904 1.560222 0.000000 15 C 5.866771 3.896900 2.549976 1.529058 0.000000 16 C 5.365715 2.892102 2.503824 1.499645 2.477762 17 C 7.054256 4.644507 4.772266 3.903892 4.682955 18 C 6.703038 4.263512 4.238445 3.656525 4.326039 19 C 10.730346 8.836004 8.881280 8.881461 9.192136 20 C 7.544386 5.242680 5.249883 4.912730 5.438212 21 C 8.531240 6.309909 6.508887 6.131036 6.725174 22 C 9.485344 7.381084 7.567877 7.321316 7.829447 23 C 9.563947 7.548649 7.585122 7.508341 7.869330 24 C 8.698352 6.686852 6.541516 6.558263 6.809033 25 C 7.652563 5.486683 5.287322 5.200096 5.508837 26 C 3.289518 2.527678 1.516853 2.516186 3.004278 27 C 4.022416 3.635817 2.525820 3.555065 3.568027 28 C 4.602951 4.770994 3.793498 4.696201 4.572142 29 C 4.614751 5.106148 4.334252 5.072557 5.081152 30 C 3.982060 4.384028 3.832056 4.406773 4.702417 31 C 3.266273 3.081947 2.546909 3.134033 3.707944 32 H 3.123128 4.454047 5.119056 6.635893 7.563716 33 H 1.077244 2.824390 3.702193 4.709051 5.898029 34 H 4.704338 2.636347 1.919525 2.479707 3.009585 35 H 4.634525 2.753614 2.157486 1.089612 2.153875 36 H 7.918906 5.584720 5.822014 4.936899 5.688627 37 H 8.707430 6.489350 6.815447 6.306801 7.009189 38 H 10.311634 8.253837 8.534826 8.253659 8.805339 39 H 9.001777 7.131134 6.870162 7.025389 7.144812 40 H 7.110109 4.980014 4.552563 4.566418 4.737515 41 H 4.530860 3.894653 2.722373 3.780402 3.654380 42 H 5.438135 6.153151 5.413603 6.115847 6.037409 43 H 4.437516 5.042201 4.676268 5.095359 5.453643 44 H 2.639334 1.086296 2.183238 2.663893 4.134568 45 H 3.272494 1.087351 2.157227 2.846415 4.213056 46 H 6.183510 4.174980 2.772044 2.157853 1.088361 47 H 6.752565 4.686186 3.498522 2.163478 1.088354 48 H 5.818322 4.236233 2.805394 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715940 6.598199 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714137 3.015061 2.496367 3.708435 1.398893 22 C 5.964672 4.392389 3.763910 2.446757 2.417182 23 C 6.305755 5.195478 4.257333 1.427017 2.791368 24 C 5.521170 4.938338 3.753447 2.446555 2.417678 25 C 4.140534 3.761287 2.479084 3.709155 1.398279 26 C 3.835225 6.192018 5.722830 10.258401 6.734904 27 C 4.828151 7.187978 6.530395 10.534599 7.363237 28 C 6.071600 8.466957 7.874995 11.877493 8.739434 29 C 6.522905 8.911627 8.507898 12.899061 9.517992 30 C 5.829130 8.135025 7.910537 12.682441 9.047151 31 C 4.500065 6.781972 6.560210 11.426547 7.714733 32 H 7.059085 8.501065 7.732389 10.104216 8.038264 33 H 5.474206 7.182834 7.017729 11.440511 8.010856 34 H 2.470609 4.214455 3.203807 7.088410 3.803001 35 H 2.117625 4.259868 4.326762 9.774129 5.691202 36 H 3.478433 1.076107 2.207416 6.598727 2.934284 37 H 4.825376 2.718520 2.721964 4.570572 2.155799 38 H 6.851485 5.050290 4.634634 2.667511 3.396655 39 H 6.157527 5.876036 4.619403 2.667716 3.397220 40 H 3.756287 4.032604 2.677012 4.580307 2.144386 41 H 4.848021 7.102755 6.268857 9.801711 6.920723 42 H 7.580101 9.971389 9.579908 13.921388 10.586450 43 H 6.474546 8.684551 8.601583 13.555189 9.809008 44 H 3.044651 4.662583 4.599626 9.535493 5.744048 45 H 2.631690 3.929789 3.455141 7.854381 4.314490 46 H 2.745166 4.782457 4.140543 8.473169 5.014463 47 H 2.699099 4.526515 4.395807 9.382179 5.560860 48 H 3.427872 5.713625 5.375001 10.150592 6.475089 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421629 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015567 9.053937 8.999722 7.885242 6.674626 27 C 8.706755 9.619123 9.369613 8.139323 7.047014 28 C 10.083739 11.000610 10.733171 9.484540 8.413110 29 C 10.820436 11.834063 11.694414 10.505343 9.356617 30 C 10.279610 11.387091 11.407788 10.316689 9.085830 31 C 8.923611 10.050476 10.126584 9.085122 7.826124 32 H 8.965355 9.529022 9.243453 8.345547 7.704761 33 H 8.978257 10.028599 10.214820 9.380484 8.252730 34 H 5.149421 6.027776 5.844303 4.703563 3.518117 35 H 6.802449 8.064190 8.377853 7.511512 6.139678 36 H 2.909867 4.235156 5.267307 5.289008 4.294267 37 H 1.080595 2.125993 3.378670 3.863240 3.393426 38 H 2.140088 1.080150 2.152042 3.399719 3.862673 39 H 3.863039 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286577 9.087281 8.705633 7.418924 6.424043 42 H 11.895000 12.899967 12.734555 11.526077 10.397062 43 H 10.990444 12.148137 12.253607 11.212473 9.951777 44 H 6.707927 7.877688 8.206707 7.445620 6.197787 45 H 5.310369 6.355923 6.568146 5.796753 4.630974 46 H 6.362818 7.338537 7.212674 6.061733 4.842026 47 H 6.749254 7.894683 8.044700 7.085045 5.784470 48 H 7.780743 8.868369 8.852785 7.736748 6.467201 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390002 2.373276 2.711019 2.385951 1.380404 32 H 5.139020 5.138053 5.713474 6.260353 6.255897 33 H 3.393460 4.306850 4.736433 4.447881 3.557570 34 H 3.181755 3.591553 4.973209 5.854979 5.614919 35 H 2.709641 3.938199 4.876655 4.949767 4.038842 36 H 7.235003 8.256657 9.528901 9.938490 9.113456 37 H 8.326211 9.154284 10.513634 11.135710 10.472682 38 H 10.034540 10.646555 12.028950 12.830338 12.335226 39 H 8.101292 8.173118 9.470028 10.584974 10.536363 40 H 5.845856 6.097961 7.446168 8.444957 8.270381 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898798 4.197546 5.176108 5.236883 4.263342 45 H 3.443766 4.433338 5.668862 6.124763 5.451777 46 H 3.360040 3.611770 4.716667 5.485277 5.324353 47 H 3.995973 4.611116 5.522663 5.913017 5.448153 48 H 2.664149 3.038911 3.795329 4.214935 3.949901 31 32 33 34 35 31 C 0.000000 32 H 5.718145 0.000000 33 H 2.931724 4.152732 0.000000 34 H 4.416221 5.387798 5.245915 0.000000 35 H 2.804193 7.004716 4.399327 3.488921 0.000000 36 H 7.763602 9.348456 8.016967 5.250820 5.199751 37 H 9.098601 9.414079 9.050790 5.696951 6.828779 38 H 10.984066 10.350257 10.832972 7.057771 8.936615 39 H 9.377545 8.349928 9.752977 4.964085 8.038098 40 H 7.067430 7.169655 7.724795 2.691293 5.585028 41 H 3.358316 5.064817 5.006090 3.154311 4.414029 42 H 3.376734 6.943994 5.221642 6.904317 5.947110 43 H 2.129375 6.934659 3.784791 6.532455 4.530394 44 H 2.971873 5.153341 2.541455 3.533677 2.451234 45 H 4.131009 4.682113 3.705325 2.395312 3.255530 46 H 4.353267 7.438466 6.391721 2.553109 3.054028 47 H 4.500957 8.579766 6.691611 3.837546 2.508618 48 H 3.199578 7.595491 5.774714 3.652764 2.478189 36 37 38 39 40 36 H 0.000000 37 H 2.263695 0.000000 38 H 4.686246 2.449370 0.000000 39 H 6.303977 4.943485 4.291451 0.000000 40 H 4.768685 4.285772 4.942300 2.466036 0.000000 41 H 8.176010 8.844887 10.138412 7.348744 5.422995 42 H 10.993692 12.213716 13.901015 11.566998 9.466479 43 H 9.610219 11.098946 13.062592 11.485903 9.182577 44 H 5.522616 6.719341 8.685097 7.983264 5.777326 45 H 4.826431 5.502918 7.206481 6.318608 4.272359 46 H 5.800073 6.802262 8.358617 6.287302 3.970780 47 H 5.429682 6.936710 8.818383 7.499637 5.132944 48 H 6.718209 8.072455 9.857074 7.990528 5.625105 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657503 6.246348 4.715466 0.000000 45 H 4.478288 7.181646 6.118511 1.767101 0.000000 46 H 3.371589 6.436949 6.187930 4.651609 4.331818 47 H 4.720297 6.816466 6.074750 4.766778 4.906351 48 H 3.315865 5.104036 4.705314 4.427654 4.776921 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389121 0.0704132 0.0657428 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6405734069 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6007215658 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= 0.000009 -0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 732. Iteration 1 A*A^-1 deviation from orthogonality is 3.44D-15 for 1301 829. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 3.58D-15 for 1362 9. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000129 0.000005728 0.000002217 2 9 0.000002866 0.000004303 0.000001987 3 9 -0.000002706 -0.000002403 -0.000001269 4 8 -0.000001059 -0.000001289 -0.000000642 5 7 0.000004671 -0.000001273 -0.000000007 6 7 0.000004537 -0.000003430 -0.000000362 7 7 0.000007254 -0.000002791 0.000000226 8 7 -0.000001445 0.000001267 0.000000344 9 7 -0.000003656 -0.000007408 -0.000003335 10 6 0.000006308 -0.000005044 -0.000001660 11 6 0.000006483 -0.000001071 0.000000142 12 6 0.000003126 0.000000521 0.000000622 13 6 0.000000229 0.000000840 0.000000334 14 6 -0.000001125 0.000003149 0.000001089 15 6 -0.000003986 0.000003413 0.000000813 16 6 -0.000000885 0.000003131 0.000001083 17 6 -0.000000264 0.000003987 0.000001504 18 6 -0.000001093 0.000001660 0.000000507 19 6 -0.000003076 -0.000005968 -0.000002532 20 6 -0.000001651 -0.000000258 -0.000000294 21 6 -0.000000853 0.000000007 -0.000000150 22 6 -0.000001468 -0.000001861 -0.000000873 23 6 -0.000002720 -0.000003942 -0.000001888 24 6 -0.000003414 -0.000004176 -0.000002138 25 6 -0.000002934 -0.000002393 -0.000001272 26 6 0.000000169 0.000000821 0.000000354 27 6 -0.000001243 -0.000000856 -0.000000480 28 6 -0.000001371 -0.000000710 -0.000000425 29 6 -0.000000046 0.000001028 0.000000381 30 6 0.000001356 0.000002743 0.000001226 31 6 0.000001441 0.000002624 0.000001164 32 1 0.000006551 -0.000006646 -0.000001737 33 1 0.000006820 0.000000878 0.000001176 34 1 -0.000001386 -0.000001179 -0.000000660 35 1 -0.000000138 0.000004680 0.000001790 36 1 0.000000118 0.000004806 0.000001867 37 1 0.000000163 0.000001549 0.000000616 38 1 -0.000000788 -0.000001721 -0.000000739 39 1 -0.000004401 -0.000005821 -0.000002773 40 1 -0.000003495 -0.000002509 -0.000001379 41 1 -0.000002283 -0.000002239 -0.000001143 42 1 -0.000000172 0.000001058 0.000000388 43 1 0.000002413 0.000004145 0.000001896 44 1 0.000004070 0.000002357 0.000001421 45 1 0.000003126 0.000000037 0.000000405 46 1 -0.000005009 0.000001745 0.000000077 47 1 -0.000004968 0.000005026 0.000001310 48 1 -0.000004196 0.000003481 0.000000822 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007408 RMS 0.000002783 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 0.000000042 Search for a local minimum. Step number 241 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 241 DE= 1.64D-11 DEPred=-1.16D-11 R=-1.41D+00 Trust test=-1.41D+00 RLast= 3.37D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 0 0 0 -1 0 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-5.34910543D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18302829D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002482 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 0.00000 0.00000 -0.00000 -0.00000 3.27146 R2 3.23498 0.00000 0.00000 0.00000 0.00000 3.23498 R3 2.56207 0.00000 0.00000 0.00000 0.00000 2.56207 R4 2.53989 0.00000 0.00000 0.00000 0.00000 2.53989 R5 2.65512 -0.00000 0.00000 -0.00000 -0.00000 2.65512 R6 1.83791 -0.00000 0.00000 0.00000 0.00000 1.83791 R7 2.54863 0.00000 0.00000 0.00000 0.00000 2.54863 R8 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R9 2.72579 0.00000 0.00000 -0.00000 -0.00000 2.72579 R10 2.49241 -0.00000 0.00000 -0.00000 -0.00000 2.49241 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49187 -0.00000 0.00000 -0.00000 -0.00000 2.49187 R13 2.45953 0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19096 -0.00000 0.00000 -0.00000 -0.00000 2.19096 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92501 -0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05480 0.00000 0.00000 0.00000 0.00000 2.05480 R21 2.94839 -0.00000 0.00000 0.00000 0.00000 2.94839 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05907 -0.00000 0.00000 -0.00000 -0.00000 2.05907 R26 2.05670 0.00000 0.00000 0.00000 0.00000 2.05670 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58397 -0.00000 0.00000 -0.00000 -0.00000 2.58397 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69667 0.00000 0.00000 0.00000 0.00000 2.69667 R33 2.64352 -0.00000 0.00000 -0.00000 -0.00000 2.64352 R34 2.64236 0.00000 0.00000 0.00000 0.00000 2.64236 R35 2.60987 0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64087 0.00000 0.00000 0.00000 0.00000 2.64087 R40 2.61221 0.00000 0.00000 -0.00000 -0.00000 2.61221 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62874 0.00000 0.00000 0.00000 0.00000 2.62874 R44 2.62672 0.00000 0.00000 0.00000 0.00000 2.62672 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 -0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85433 -0.00000 0.00000 0.00000 0.00000 1.85433 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12737 -0.00000 0.00000 -0.00000 -0.00000 2.12737 A5 2.23743 0.00000 0.00000 0.00000 0.00000 2.23743 A6 1.78478 -0.00000 0.00000 -0.00000 -0.00000 1.78478 A7 1.78531 0.00000 0.00000 -0.00000 -0.00000 1.78531 A8 1.95806 0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01154 -0.00000 0.00000 -0.00000 -0.00000 2.01154 A10 2.12122 0.00000 0.00000 -0.00000 -0.00000 2.12122 A11 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13895 -0.00000 0.00000 -0.00000 -0.00000 2.13894 A14 2.21680 -0.00000 0.00000 0.00000 0.00000 2.21680 A15 1.97138 -0.00000 0.00000 -0.00000 -0.00000 1.97138 A16 1.87805 0.00000 0.00000 0.00000 0.00000 1.87805 A17 1.88557 0.00000 0.00000 -0.00000 -0.00000 1.88557 A18 1.93271 -0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89845 -0.00000 0.00000 0.00000 0.00000 1.89846 A21 1.91363 0.00000 0.00000 -0.00000 -0.00000 1.91363 A22 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A23 1.86737 -0.00000 0.00000 -0.00000 -0.00000 1.86737 A24 1.90082 0.00000 0.00000 -0.00000 -0.00000 1.90082 A25 1.93953 0.00000 0.00000 0.00000 0.00000 1.93953 A26 1.91474 0.00000 0.00000 -0.00000 -0.00000 1.91474 A27 1.94185 -0.00000 0.00000 -0.00000 -0.00000 1.94185 A28 1.91655 0.00000 0.00000 -0.00000 -0.00000 1.91654 A29 1.87955 0.00000 0.00000 0.00000 0.00000 1.87955 A30 1.91611 -0.00000 0.00000 0.00000 0.00000 1.91611 A31 1.91165 0.00000 0.00000 0.00000 0.00000 1.91165 A32 1.89729 0.00000 0.00000 0.00000 0.00000 1.89729 A33 1.91840 -0.00000 0.00000 0.00000 0.00000 1.91840 A34 1.92619 0.00000 0.00000 -0.00000 -0.00000 1.92619 A35 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A36 1.89860 0.00000 0.00000 -0.00000 -0.00000 1.89860 A37 1.89715 -0.00000 0.00000 -0.00000 -0.00000 1.89715 A38 1.89412 -0.00000 0.00000 0.00000 0.00000 1.89412 A39 1.98586 -0.00000 0.00000 0.00000 0.00000 1.98586 A40 2.15091 0.00000 0.00000 0.00000 0.00000 2.15092 A41 2.14637 -0.00000 0.00000 -0.00000 -0.00000 2.14637 A42 1.92942 0.00000 0.00000 -0.00000 -0.00000 1.92942 A43 2.10526 0.00000 0.00000 0.00000 0.00000 2.10526 A44 2.24839 -0.00000 0.00000 -0.00000 -0.00000 2.24839 A45 1.98930 -0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08563 0.00000 0.00000 -0.00000 -0.00000 2.08563 A47 2.20822 -0.00000 0.00000 0.00000 0.00000 2.20822 A48 2.11560 -0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.09200 -0.00000 0.00000 -0.00000 -0.00000 2.09200 A50 2.07558 0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09869 -0.00000 0.00000 -0.00000 -0.00000 2.09869 A53 2.07607 -0.00000 0.00000 0.00000 0.00000 2.07607 A54 2.08995 -0.00000 0.00000 -0.00000 -0.00000 2.08995 A55 2.09985 0.00000 0.00000 0.00000 0.00000 2.09985 A56 2.09336 -0.00000 0.00000 -0.00000 -0.00000 2.09336 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09498 -0.00000 0.00000 -0.00000 -0.00000 2.09498 A59 2.09444 -0.00000 0.00000 0.00000 0.00000 2.09444 A60 2.08976 -0.00000 0.00000 -0.00000 -0.00000 2.08976 A61 2.09333 -0.00000 0.00000 -0.00000 -0.00000 2.09333 A62 2.10009 0.00000 0.00000 0.00000 0.00000 2.10009 A63 2.10828 0.00000 0.00000 -0.00000 -0.00000 2.10828 A64 2.08217 -0.00000 0.00000 -0.00000 -0.00000 2.08217 A65 2.09272 -0.00000 0.00000 0.00000 0.00000 2.09272 A66 2.10367 -0.00000 0.00000 -0.00000 -0.00000 2.10367 A67 2.13468 0.00000 0.00000 0.00000 0.00000 2.13468 A68 2.04482 -0.00000 0.00000 -0.00000 -0.00000 2.04482 A69 2.08939 0.00000 0.00000 0.00000 0.00000 2.08939 A70 2.09042 -0.00000 0.00000 -0.00000 -0.00000 2.09042 A71 2.10338 0.00000 0.00000 0.00000 0.00000 2.10338 A72 2.06839 -0.00000 0.00000 -0.00000 -0.00000 2.06839 A73 2.07459 -0.00000 0.00000 -0.00000 -0.00000 2.07459 A74 2.14020 0.00000 0.00000 0.00000 0.00000 2.14020 A75 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 A76 2.09992 -0.00000 0.00000 -0.00000 -0.00000 2.09992 A77 2.12063 0.00000 0.00000 0.00000 0.00000 2.12063 A78 2.07782 0.00000 0.00000 0.00000 0.00000 2.07782 A79 2.12174 0.00000 0.00000 0.00000 0.00000 2.12174 A80 2.08362 -0.00000 0.00000 -0.00000 -0.00000 2.08362 A81 2.07383 0.00000 0.00000 0.00000 0.00000 2.07383 A82 2.05767 -0.00000 0.00000 -0.00000 -0.00000 2.05767 A83 2.15150 -0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 A85 3.14147 -0.00000 0.00000 0.00000 0.00000 3.14147 D1 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D2 3.13292 -0.00000 0.00000 0.00000 0.00000 3.13292 D3 0.00533 0.00000 0.00000 0.00000 0.00000 0.00533 D4 -3.12095 0.00000 0.00000 0.00000 0.00000 -3.12095 D5 1.24344 0.00000 0.00000 0.00001 0.00001 1.24345 D6 -0.85140 0.00000 0.00000 0.00001 0.00001 -0.85139 D7 -2.93464 0.00000 0.00000 0.00001 0.00001 -2.93463 D8 0.00645 -0.00000 0.00000 -0.00001 -0.00001 0.00644 D9 3.07608 -0.00000 0.00000 -0.00000 -0.00000 3.07607 D10 -0.00818 -0.00000 0.00000 -0.00000 -0.00000 -0.00818 D11 -3.13728 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.511060D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902564 8.103156 6.706897 2 9 0 -1.698138 11.030773 3.033313 3 9 0 2.321050 9.169913 -0.074336 4 8 0 1.177344 8.315347 4.492189 5 7 0 1.079671 11.286621 4.980819 6 7 0 2.365390 11.070318 5.325884 7 7 0 2.158766 13.024918 4.211948 8 7 0 -0.480471 7.326292 6.511771 9 7 0 3.576955 4.014951 12.028669 10 6 0 2.968346 12.140024 4.844483 11 6 0 0.977436 12.448236 4.315439 12 6 0 0.046910 10.313786 5.240812 13 6 0 0.063490 9.133611 4.239443 14 6 0 -1.258091 8.319206 4.395840 15 6 0 -1.262403 7.089519 3.487066 16 6 0 -1.427847 7.895338 5.824285 17 6 0 -2.170512 7.374867 8.072263 18 6 0 -0.877183 7.027857 7.795472 19 6 0 2.820679 4.525124 11.313129 20 6 0 0.069113 6.385340 8.712504 21 6 0 -0.209295 6.270908 10.078629 22 6 0 0.686422 5.659989 10.934117 23 6 0 1.889787 5.153203 10.432597 24 6 0 2.181287 5.264715 9.070404 25 6 0 1.275646 5.875376 8.223221 26 6 0 0.192687 9.629690 2.811837 27 6 0 1.221292 9.171731 1.994936 28 6 0 1.317608 9.628082 0.693556 29 6 0 0.423882 10.533466 0.153336 30 6 0 -0.604501 11.000353 0.960157 31 6 0 -0.698086 10.542386 2.259011 32 1 0 4.029012 12.289395 4.960872 33 1 0 0.037754 12.824082 3.946397 34 1 0 0.992100 7.854249 5.328246 35 1 0 -2.085126 8.974992 4.125265 36 1 0 -2.727347 7.232222 8.981986 37 1 0 -1.127437 6.672833 10.482556 38 1 0 0.464602 5.578196 11.988077 39 1 0 3.110544 4.872067 8.684000 40 1 0 1.494796 5.956485 7.169162 41 1 0 1.937709 8.464927 2.381628 42 1 0 0.534346 10.864925 -0.868194 43 1 0 -1.329101 11.713530 0.596339 44 1 0 -0.907560 10.831509 5.209358 45 1 0 0.199089 9.920996 6.243255 46 1 0 -0.411932 6.452177 3.721638 47 1 0 -2.177892 6.517987 3.627587 48 1 0 -1.197583 7.387343 2.442092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849412 0.000000 3 F 8.626078 5.410560 0.000000 4 O 4.647107 4.215477 4.784506 0.000000 5 N 5.382563 3.402126 5.619258 3.012767 0.000000 6 N 6.201821 4.665801 5.725022 3.113899 1.348677 7 N 7.487695 4.499056 5.767116 4.818898 2.185701 8 N 2.551103 5.225473 7.390823 2.793795 4.523501 9 N 9.328389 12.568404 13.214902 9.002781 10.430043 10 C 7.364270 5.127070 5.782330 4.237919 2.077012 11 C 6.297079 3.288122 5.641172 4.141494 1.342585 12 C 3.966823 2.903845 5.893298 2.414969 1.442428 13 C 3.993450 2.856099 4.868940 1.405029 2.493534 14 C 2.844635 3.066385 5.789337 2.437343 3.822680 15 C 3.752985 3.991145 5.463768 2.909517 5.033117 16 C 1.731180 4.206368 7.104400 2.955995 4.301148 17 C 1.711879 6.243381 9.474355 4.990949 5.951684 18 C 2.538391 6.274987 8.760764 4.097608 5.467049 19 C 8.171609 11.458557 12.308454 7.974432 9.425874 20 C 3.975452 7.546949 9.488605 4.771180 6.242536 21 C 4.688220 8.631885 10.857696 6.108257 7.266806 22 C 6.059644 9.846530 11.669517 6.985011 8.200939 23 C 6.749051 10.107840 11.256802 6.767214 8.246029 24 C 6.283984 9.205641 9.944665 5.592344 7.362174 25 C 4.971889 7.896623 8.988676 4.459117 6.311351 26 C 5.204073 2.363748 3.615427 2.349602 2.869955 27 C 6.352213 3.613493 2.343365 2.640378 3.661736 28 C 7.503034 4.066538 1.344051 4.021512 4.603041 29 C 7.740853 3.611724 2.347415 4.930862 4.929694 30 C 6.833730 2.344130 3.602713 4.781159 4.368536 31 C 5.531116 1.355791 4.055043 3.669335 3.335047 32 H 8.283715 6.172508 6.164546 4.913729 3.115215 33 H 6.209104 2.657631 5.893444 4.682440 2.125889 34 H 4.138966 4.753356 5.717077 0.972583 3.451021 35 H 2.844842 2.359736 6.090076 3.348652 4.011426 36 H 2.442387 7.132668 10.547887 6.047979 6.851341 37 H 4.410499 8.649193 11.383120 6.625282 7.511822 38 H 6.753080 10.704944 12.721974 8.011762 9.059033 39 H 7.106781 9.642787 9.787912 5.758882 7.680136 40 H 4.915146 7.283438 7.967251 3.582065 5.776809 41 H 6.501313 4.497515 2.583741 2.248332 3.931154 42 H 8.764800 4.498138 2.587584 5.970553 5.889495 43 H 7.269766 2.557575 4.499266 5.745220 5.020766 44 H 3.696833 2.323766 6.411103 3.345478 2.051449 45 H 3.624880 3.890347 6.706624 2.569304 2.057693 46 H 4.223831 4.805377 5.409685 2.567284 5.213661 47 H 3.538369 4.576959 6.401361 3.903287 5.931511 48 H 4.648430 3.724873 4.678754 3.271753 5.180288 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850050 6.687982 0.000000 9 N 9.806805 12.012156 7.606828 0.000000 10 C 1.318929 1.355934 6.151927 10.862768 0.000000 11 C 2.201379 1.318640 5.760529 11.720568 2.082932 12 C 2.440272 3.587302 3.289162 9.910173 3.467998 13 C 3.198426 4.419639 2.953942 9.960781 4.224072 14 C 4.643621 5.818287 2.463277 10.008214 5.715129 15 C 5.691124 6.889035 3.133100 10.287435 6.726769 16 C 4.971674 6.463437 1.301527 8.865654 6.189013 17 C 6.463232 8.097393 2.300812 7.744389 7.715773 18 C 5.740614 7.617308 1.376348 6.843749 7.044905 19 C 8.882228 11.095558 6.465073 1.159408 9.992592 20 C 6.220218 8.288887 2.455740 5.377792 7.515552 21 C 7.228549 9.254313 3.729590 4.819511 8.481757 22 C 7.971379 10.079561 4.867787 3.501339 9.180505 23 C 7.830516 10.036570 5.070830 2.586426 9.011436 24 C 6.910887 9.155646 4.228670 3.501590 8.108498 25 C 6.047275 8.245372 2.849240 4.820646 7.316209 26 C 3.621668 4.165736 4.410023 11.310550 4.258839 27 C 4.001100 4.543242 5.167537 11.524639 4.470222 28 C 4.963502 4.962371 6.510219 12.848995 5.124938 29 C 5.550937 5.068479 7.178685 13.908861 5.573346 30 C 5.280598 4.723204 6.658419 13.740174 5.399267 31 C 4.366841 4.258936 5.336346 12.503183 4.762335 32 H 2.094521 2.144691 6.882813 10.891488 1.077437 33 H 3.224369 2.146985 6.088957 12.467952 3.140519 34 H 3.497003 5.416922 1.961616 8.143547 4.744201 35 H 5.063494 5.866859 3.314897 10.914438 6.006021 36 H 7.350784 8.954479 3.340548 7.705669 8.581746 37 H 7.624236 9.511500 4.075868 5.620152 8.857397 38 H 8.840883 10.899176 5.825712 3.483120 10.017846 39 H 7.088760 9.347412 4.861809 3.484106 8.221029 40 H 5.505170 7.690820 2.492030 5.632028 6.768430 41 H 3.954695 4.918582 4.919570 10.749642 4.542489 42 H 6.462314 5.754316 8.247161 14.916725 6.339157 43 H 6.035857 5.192069 7.413526 14.629958 6.057778 44 H 3.283719 3.899773 3.763673 10.633877 4.107066 45 H 2.618276 4.195339 2.695625 8.930978 3.814372 46 H 5.622664 7.074589 2.924657 9.531949 6.711085 47 H 6.652018 7.841443 3.442835 10.486259 7.718284 48 H 5.880079 6.795566 4.132828 11.228165 6.761244 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439159 1.547846 0.000000 14 C 4.696056 2.528904 1.560222 0.000000 15 C 5.866765 3.896899 2.549975 1.529057 0.000000 16 C 5.365714 2.892099 2.503823 1.499645 2.477762 17 C 7.054247 4.644494 4.772260 3.903893 4.682960 18 C 6.703041 4.263516 4.238445 3.656524 4.326033 19 C 10.730374 8.836030 8.881289 8.881458 9.192113 20 C 7.544399 5.242693 5.249886 4.912728 5.438199 21 C 8.531241 6.309910 6.508884 6.131034 6.725166 22 C 9.485352 7.381093 7.567878 7.321314 7.829434 23 C 9.563970 7.548672 7.585129 7.508338 7.869309 24 C 8.698387 6.686887 6.541530 6.558260 6.809006 25 C 7.652594 5.486715 5.287335 5.200094 5.508811 26 C 3.289507 2.527679 1.516853 2.516186 3.004278 27 C 4.022398 3.635818 2.525820 3.555064 3.568024 28 C 4.602936 4.770996 3.793498 4.696200 4.572139 29 C 4.614744 5.106151 4.334252 5.072556 5.081150 30 C 3.982061 4.384031 3.832056 4.406774 4.702418 31 C 3.266272 3.081950 2.546910 3.134035 3.707945 32 H 3.123128 4.454047 5.119062 6.635896 7.563721 33 H 1.077243 2.824390 3.702177 4.709047 5.898017 34 H 4.704329 2.636351 1.919525 2.479702 3.009574 35 H 4.634532 2.753615 2.157486 1.089612 2.153875 36 H 7.918894 5.584704 5.822007 4.936899 5.688634 37 H 8.707417 6.489337 6.815438 6.306799 7.009188 38 H 10.311636 8.253839 8.534823 8.253657 8.805329 39 H 9.001823 7.131178 6.870181 7.025386 7.144780 40 H 7.110150 4.980058 4.552585 4.566415 4.737483 41 H 4.530838 3.894654 2.722372 3.780400 3.654375 42 H 5.438129 6.153154 5.413603 6.115846 6.037407 43 H 4.437523 5.042204 4.676269 5.095359 5.453644 44 H 2.639339 1.086296 2.183238 2.663897 4.134572 45 H 3.272498 1.087351 2.157227 2.846410 4.213051 46 H 6.183500 4.174979 2.772045 2.157853 1.088361 47 H 6.752562 4.686185 3.498521 2.163478 1.088354 48 H 5.818314 4.236232 2.805392 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715939 6.598199 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714136 3.015062 2.496367 3.708436 1.398893 22 C 5.964672 4.392390 3.763910 2.446757 2.417182 23 C 6.305755 5.195478 4.257333 1.427017 2.791368 24 C 5.521169 4.938338 3.753446 2.446555 2.417678 25 C 4.140534 3.761286 2.479084 3.709155 1.398279 26 C 3.835225 6.192013 5.722830 10.258406 6.734905 27 C 4.828149 7.187974 6.530392 10.534596 7.363234 28 C 6.071598 8.466953 7.874992 11.877489 8.739431 29 C 6.522904 8.911624 8.507897 12.899061 9.517992 30 C 5.829130 8.135024 7.910539 12.682448 9.047154 31 C 4.500065 6.781970 6.560213 11.426556 7.714739 32 H 7.059074 8.501026 7.732366 10.104214 8.038246 33 H 5.474209 7.182838 7.017743 11.440547 8.010877 34 H 2.470604 4.214446 3.203803 7.088413 3.802999 35 H 2.117625 4.259869 4.326763 9.774131 5.691204 36 H 3.478433 1.076107 2.207416 6.598728 2.934284 37 H 4.825376 2.718523 2.721964 4.570572 2.155799 38 H 6.851484 5.050292 4.634634 2.667511 3.396655 39 H 6.157526 5.876035 4.619403 2.667716 3.397221 40 H 3.756286 4.032602 2.677011 4.580308 2.144386 41 H 4.848018 7.102749 6.268851 9.801703 6.920717 42 H 7.580100 9.971386 9.579907 13.921387 10.586449 43 H 6.474547 8.684550 8.601586 13.555200 9.809014 44 H 3.044656 4.662580 4.599639 9.535527 5.744070 45 H 2.631681 3.929766 3.455141 7.854413 4.314505 46 H 2.745163 4.782458 4.140531 8.473137 5.014441 47 H 2.699101 4.526527 4.395803 9.382152 5.560847 48 H 3.427872 5.713630 5.374994 10.150567 6.475075 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015564 9.053935 8.999726 7.885252 6.674635 27 C 8.706746 9.619115 9.369609 8.139325 7.047017 28 C 10.083731 11.000603 10.733167 9.484540 8.413110 29 C 10.820432 11.834059 11.694414 10.505347 9.356621 30 C 10.279609 11.387092 11.407795 10.316699 9.085838 31 C 8.923612 10.050479 10.126593 9.085134 7.826136 32 H 8.965314 9.528987 9.243446 8.345566 7.704776 33 H 8.978273 10.028621 10.214852 9.380523 8.252764 34 H 5.149413 6.027771 5.844305 4.703573 3.518128 35 H 6.802452 8.064192 8.377854 7.511513 6.139679 36 H 2.909869 4.235157 5.267307 5.289007 4.294265 37 H 1.080595 2.125993 3.378670 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399719 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286565 9.087270 8.705626 7.418922 6.424042 42 H 11.894995 12.899963 12.734554 11.526079 10.397065 43 H 10.990446 12.148142 12.253616 11.212485 9.951788 44 H 6.707939 7.877707 8.206737 7.445659 6.197823 45 H 5.310368 6.355932 6.568174 5.796795 4.631014 46 H 6.362802 7.338515 7.212644 6.061695 4.841991 47 H 6.749249 7.894672 8.044676 7.085012 5.784439 48 H 7.780734 8.868355 8.852763 7.736719 6.467176 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390003 2.373276 2.711019 2.385951 1.380404 32 H 5.139044 5.138083 5.713518 6.260403 6.255941 33 H 3.393431 4.306812 4.736393 4.447845 3.557543 34 H 3.181755 3.591551 4.973207 5.854978 5.614918 35 H 2.709641 3.938198 4.876654 4.949766 4.038843 36 H 7.234997 8.256652 9.528897 9.938486 9.113453 37 H 8.326203 9.154272 10.513622 11.135702 10.472678 38 H 10.034536 10.646545 12.028940 12.830333 12.335226 39 H 8.101306 8.173124 9.470032 10.584981 10.536376 40 H 5.845871 6.097969 7.446174 8.444965 8.270394 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898796 4.197544 5.176106 5.236881 4.263339 45 H 3.443767 4.433341 5.668866 6.124766 5.451779 46 H 3.360042 3.611771 4.716668 5.485279 5.324356 47 H 3.995971 4.611112 5.522657 5.913013 5.448151 48 H 2.664147 3.038905 3.795323 4.214931 3.949901 31 32 33 34 35 31 C 0.000000 32 H 5.718177 0.000000 33 H 2.931701 4.152732 0.000000 34 H 4.416221 5.387793 5.245905 0.000000 35 H 2.804194 7.004726 4.399331 3.488918 0.000000 36 H 7.763599 9.348408 8.016971 5.250811 5.199753 37 H 9.098597 9.414017 9.050795 5.696937 6.828781 38 H 10.984067 10.350208 10.832990 7.057763 8.936618 39 H 9.377561 8.349971 9.753023 4.964102 8.038100 40 H 7.067446 7.169696 7.724835 2.691317 5.585028 41 H 3.358316 5.064839 5.006052 3.154308 4.414028 42 H 3.376734 6.944049 5.221608 6.904315 5.947109 43 H 2.129375 6.934705 3.784773 6.532454 4.530395 44 H 2.971870 5.153340 2.541463 3.533683 2.451239 45 H 4.131010 4.682107 3.705332 2.395319 3.255525 46 H 4.353270 7.438467 6.391706 2.553096 3.054028 47 H 4.500956 8.579770 6.691604 3.837536 2.508617 48 H 3.199579 7.595502 5.774696 3.652751 2.478191 36 37 38 39 40 36 H 0.000000 37 H 2.263700 0.000000 38 H 4.686249 2.449370 0.000000 39 H 6.303975 4.943485 4.291451 0.000000 40 H 4.768682 4.285771 4.942301 2.466037 0.000000 41 H 8.176003 8.844871 10.138398 7.348747 5.423001 42 H 10.993689 12.213708 13.901009 11.567003 9.466485 43 H 9.610217 11.098944 13.062594 11.485918 9.182590 44 H 5.522609 6.719341 8.685111 7.983310 5.777370 45 H 4.826404 5.502900 7.206482 6.318663 4.272413 46 H 5.800076 6.802253 8.358599 6.287259 3.970737 47 H 5.429698 6.936716 8.818377 7.499595 5.132902 48 H 6.718217 8.072453 9.857063 7.990493 5.625073 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517424 0.000000 44 H 4.657501 6.246346 4.715463 0.000000 45 H 4.478292 7.181650 6.118513 1.767101 0.000000 46 H 3.371587 6.436951 6.187933 4.651612 4.331813 47 H 4.720293 6.816461 6.074749 4.766782 4.906346 48 H 3.315856 5.104032 4.705316 4.427657 4.776916 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389120 0.0704131 0.0657429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6402548811 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6004030455 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= -0.000020 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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2803. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1709 1591. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2803. Iteration 1 A^-1*A deviation from orthogonality is 3.32D-15 for 1362 9. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000005635 0.000002218 2 9 0.000002884 0.000004257 0.000002049 3 9 -0.000002772 -0.000002370 -0.000001212 4 8 -0.000001030 -0.000001315 -0.000000646 5 7 0.000004822 -0.000001274 0.000000277 6 7 0.000004705 -0.000004026 -0.000001558 7 7 0.000007552 -0.000003455 -0.000000900 8 7 -0.000001434 0.000001208 0.000000285 9 7 -0.000003601 -0.000007431 -0.000003268 10 6 0.000005982 -0.000004235 -0.000000191 11 6 0.000006320 -0.000000624 0.000000767 12 6 0.000003076 0.000000633 0.000000562 13 6 0.000000317 0.000000676 0.000000369 14 6 -0.000001142 0.000003206 0.000001059 15 6 -0.000003996 0.000003345 0.000000828 16 6 -0.000000885 0.000003099 0.000001156 17 6 -0.000000351 0.000003962 0.000001479 18 6 -0.000001087 0.000001823 0.000000436 19 6 -0.000003450 -0.000005723 -0.000002898 20 6 -0.000001590 -0.000000260 -0.000000273 21 6 -0.000000893 -0.000000070 -0.000000057 22 6 -0.000001206 -0.000001964 -0.000000950 23 6 -0.000002564 -0.000004023 -0.000001801 24 6 -0.000003447 -0.000004225 -0.000001816 25 6 -0.000002849 -0.000002368 -0.000001264 26 6 0.000000149 0.000000878 0.000000409 27 6 -0.000001176 -0.000000878 -0.000000574 28 6 -0.000001299 -0.000000751 -0.000000468 29 6 -0.000000064 0.000001037 0.000000419 30 6 0.000001427 0.000002737 0.000001130 31 6 0.000001330 0.000002698 0.000001177 32 1 0.000006541 -0.000006681 -0.000001803 33 1 0.000006757 0.000000898 0.000001187 34 1 -0.000001264 -0.000001218 -0.000000572 35 1 -0.000000161 0.000004769 0.000001799 36 1 0.000000117 0.000004816 0.000001855 37 1 0.000000133 0.000001542 0.000000610 38 1 -0.000000818 -0.000001710 -0.000000778 39 1 -0.000004445 -0.000005781 -0.000002791 40 1 -0.000003502 -0.000002490 -0.000001420 41 1 -0.000002288 -0.000002252 -0.000001138 42 1 -0.000000175 0.000001065 0.000000401 43 1 0.000002426 0.000004146 0.000001912 44 1 0.000003989 0.000002331 0.000001386 45 1 0.000003123 0.000000073 0.000000427 46 1 -0.000005042 0.000001769 0.000000054 47 1 -0.000004983 0.000005014 0.000001320 48 1 -0.000004216 0.000003509 0.000000808 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007552 RMS 0.000002784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000447 RMS 0.000000068 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= -1.36D-12 DEPred=-1.51D-11 R= 9.03D-02 Trust test= 9.03D-02 RLast= 9.32D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 0 -1 0 0 -1 0 0 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-1.22759877D-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= 2.18302827D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004573 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 0.00000 0.00000 0.00000 0.00000 3.27146 R2 3.23498 -0.00000 0.00000 -0.00000 -0.00000 3.23498 R3 2.56207 0.00000 0.00000 -0.00000 -0.00000 2.56207 R4 2.53989 -0.00000 0.00000 0.00000 0.00000 2.53989 R5 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R6 1.83791 0.00000 0.00000 -0.00000 -0.00000 1.83791 R7 2.54863 -0.00000 0.00000 -0.00000 -0.00000 2.54863 R8 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R9 2.72579 0.00000 0.00000 0.00000 0.00000 2.72579 R10 2.49241 -0.00000 0.00000 -0.00000 -0.00000 2.49241 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49187 0.00000 0.00000 0.00000 0.00000 2.49187 R13 2.45953 -0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60092 -0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19096 0.00000 0.00000 0.00000 0.00000 2.19096 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92501 -0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05480 0.00000 0.00000 0.00000 0.00000 2.05480 R21 2.94839 0.00000 0.00000 -0.00000 -0.00000 2.94839 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05907 0.00000 0.00000 0.00000 0.00000 2.05907 R26 2.05670 -0.00000 0.00000 -0.00000 -0.00000 2.05670 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58397 0.00000 0.00000 0.00000 0.00000 2.58397 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69667 -0.00000 0.00000 -0.00000 -0.00000 2.69667 R33 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R34 2.64236 0.00000 0.00000 0.00000 0.00000 2.64236 R35 2.60987 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000216 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-3.812762D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902584 8.103106 6.706875 2 9 0 -1.698116 11.030791 3.033346 3 9 0 2.321025 9.169917 -0.074355 4 8 0 1.177339 8.315310 4.492168 5 7 0 1.079698 11.286594 4.980813 6 7 0 2.365431 11.070267 5.325810 7 7 0 2.158775 13.024906 4.211949 8 7 0 -0.480473 7.326292 6.511771 9 7 0 3.576965 4.015027 12.028706 10 6 0 2.968374 12.139987 4.844426 11 6 0 0.977444 12.448234 4.315477 12 6 0 0.046940 10.313760 5.240820 13 6 0 0.063495 9.133593 4.239439 14 6 0 -1.258096 8.319205 4.395837 15 6 0 -1.262430 7.089527 3.487052 16 6 0 -1.427852 7.895326 5.824279 17 6 0 -2.170534 7.374820 8.072244 18 6 0 -0.877194 7.027840 7.795465 19 6 0 2.820685 4.525182 11.313158 20 6 0 0.069106 6.385340 8.712505 21 6 0 -0.209327 6.270873 10.078622 22 6 0 0.686394 5.659972 10.934119 23 6 0 1.889789 5.153240 10.432617 24 6 0 2.181314 5.264787 9.070432 25 6 0 1.275669 5.875429 8.223240 26 6 0 0.192689 9.629686 2.811838 27 6 0 1.221281 9.171723 1.994924 28 6 0 1.317594 9.628090 0.693549 29 6 0 0.423878 10.533494 0.153348 30 6 0 -0.604493 11.000385 0.960181 31 6 0 -0.698076 10.542402 2.259031 32 1 0 4.029046 12.289344 4.960770 33 1 0 0.037749 12.824100 3.946489 34 1 0 0.992101 7.854219 5.328229 35 1 0 -2.085124 8.975004 4.125272 36 1 0 -2.727376 7.232160 8.981959 37 1 0 -1.127494 6.672755 10.482537 38 1 0 0.464554 5.578153 11.988072 39 1 0 3.110594 4.872181 8.684041 40 1 0 1.494839 5.956564 7.169188 41 1 0 1.937692 8.464905 2.381603 42 1 0 0.534339 10.864964 -0.868179 43 1 0 -1.329085 11.713577 0.596378 44 1 0 -0.907529 10.831487 5.209387 45 1 0 0.199135 9.920961 6.243256 46 1 0 -0.411967 6.452171 3.721612 47 1 0 -2.177927 6.518006 3.627572 48 1 0 -1.197613 7.387360 2.442081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849423 0.000000 3 F 8.626081 5.410560 0.000000 4 O 4.647121 4.215476 4.784507 0.000000 5 N 5.382607 3.402104 5.619247 3.012779 0.000000 6 N 6.201884 4.665764 5.724953 3.113890 1.348677 7 N 7.487732 4.499023 5.767120 4.818925 2.185701 8 N 2.551103 5.225457 7.390832 2.793796 4.523490 9 N 9.328389 12.568370 13.214930 9.002780 10.429997 10 C 7.364325 5.127031 5.782282 4.237930 2.077012 11 C 6.297105 3.288103 5.641206 4.141526 1.342585 12 C 3.966863 2.903841 5.893295 2.414971 1.442428 13 C 3.993466 2.856097 4.868940 1.405029 2.493535 14 C 2.844633 3.066382 5.789338 2.437342 3.822679 15 C 3.752960 3.991145 5.463772 2.909515 5.033116 16 C 1.731180 4.206363 7.104403 2.955999 4.301156 17 C 1.711879 6.243380 9.474363 4.990964 5.951717 18 C 2.538392 6.274975 8.760775 4.097616 5.467054 19 C 8.171609 11.458525 12.308480 7.974432 9.425833 20 C 3.975452 7.546930 9.488621 4.771186 6.242525 21 C 4.688218 8.631873 10.857720 6.108276 7.266822 22 C 6.059642 9.846512 11.669544 6.985026 8.200940 23 C 6.749052 10.107812 11.256826 6.767216 8.245995 24 C 6.283986 9.205606 9.944682 5.592330 7.362113 25 C 4.971892 7.896592 8.988688 4.459102 6.311295 26 C 5.204083 2.363748 3.615427 2.349602 2.869945 27 C 6.352219 3.613493 2.343365 2.640379 3.661728 28 C 7.503038 4.066538 1.344051 4.021513 4.603027 29 C 7.740857 3.611725 2.347415 4.930862 4.929673 30 C 6.833735 2.344131 3.602713 4.781159 4.368512 31 C 5.531125 1.355791 4.055043 3.669335 3.335026 32 H 8.283777 6.172463 6.164467 4.913733 3.115215 33 H 6.209112 2.657633 5.893521 4.682480 2.125890 34 H 4.138984 4.753353 5.717081 0.972583 3.451025 35 H 2.844841 2.359733 6.090075 3.348652 4.011420 36 H 2.442386 7.132669 10.547895 6.047995 6.851381 37 H 4.410495 8.649192 11.383148 6.625312 7.511868 38 H 6.753077 10.704930 12.722005 8.011784 9.059050 39 H 7.106784 9.642745 9.787924 5.758856 7.680048 40 H 4.915151 7.283401 7.967254 3.582028 5.776724 41 H 6.501320 4.497515 2.583741 2.248333 3.931155 42 H 8.764802 4.498139 2.587584 5.970553 5.889473 43 H 7.269771 2.557576 4.499266 5.745220 5.020739 44 H 3.696860 2.323769 6.411108 3.345478 2.051448 45 H 3.624941 3.890348 6.706616 2.569301 2.057695 46 H 4.223809 4.805378 5.409691 2.567282 5.213664 47 H 3.538330 4.576959 6.401364 3.903285 5.931510 48 H 4.648408 3.724875 4.678758 3.271750 5.180283 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850054 6.687975 0.000000 9 N 9.806786 12.012114 7.606830 0.000000 10 C 1.318929 1.355934 6.151931 10.862746 0.000000 11 C 2.201379 1.318640 5.760514 11.720512 2.082932 12 C 2.440272 3.587302 3.289141 9.910122 3.467999 13 C 3.198408 4.419646 2.953935 9.960767 4.224066 14 C 4.643612 5.818285 2.463280 10.008219 5.715125 15 C 5.691107 6.889038 3.133119 10.287475 6.726761 16 C 4.971691 6.463443 1.301527 8.865655 6.189028 17 C 6.463297 8.097424 2.300812 7.744388 7.715828 18 C 5.740647 7.617316 1.376348 6.843749 7.044933 19 C 8.882214 11.095522 6.465074 1.159408 9.992576 20 C 6.220238 8.288882 2.455741 5.377792 7.515568 21 C 7.228609 9.254335 3.729592 4.819510 8.481810 22 C 7.971424 10.079570 4.867789 3.501338 9.180545 23 C 7.830512 10.036542 5.070831 2.586425 9.011430 24 C 6.910839 9.155589 4.228671 3.501589 8.108451 25 C 6.047233 8.245323 2.849240 4.820646 7.316169 26 C 3.621621 4.165732 4.410020 11.310543 4.258809 27 C 4.001043 4.543249 5.167542 11.524649 4.470188 28 C 4.963433 4.962366 6.510224 12.849008 5.124888 29 C 5.550866 5.068456 7.178687 13.908864 5.573284 30 C 5.280534 4.723170 6.658415 13.740163 5.399206 31 C 4.366789 4.258910 5.336339 12.503166 4.762289 32 H 2.094521 2.144691 6.882823 10.891484 1.077437 33 H 3.224369 2.146985 6.088934 12.467881 3.140519 34 H 3.496999 5.416938 1.961620 8.143544 4.744210 35 H 5.063482 5.866847 3.314895 10.914435 6.006008 36 H 7.350862 8.954517 3.340548 7.705669 8.581813 37 H 7.624334 9.511554 4.075871 5.620151 8.857486 38 H 8.840950 10.899202 5.825714 3.483119 10.017908 39 H 7.088671 9.347325 4.861809 3.484106 8.220942 40 H 5.505082 7.690743 2.492030 5.632027 6.768349 41 H 3.954647 4.918603 4.919578 10.749662 4.542470 42 H 6.462239 5.754289 8.247163 14.916731 6.339090 43 H 6.035795 5.192024 7.413520 14.629939 6.057713 44 H 3.283723 3.899768 3.763638 10.633811 4.107066 45 H 2.618291 4.195339 2.695603 8.930914 3.814379 46 H 5.622650 7.074602 2.924682 9.532002 6.711086 47 H 6.652006 7.841443 3.442858 10.486312 7.718278 48 H 5.880049 6.795565 4.132844 11.228206 6.761226 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439175 1.547847 0.000000 14 C 4.696059 2.528905 1.560222 0.000000 15 C 5.866776 3.896900 2.549975 1.529058 0.000000 16 C 5.365715 2.892103 2.503825 1.499645 2.477762 17 C 7.054261 4.644515 4.772270 3.903892 4.682950 18 C 6.703034 4.263509 4.238445 3.656526 4.326042 19 C 10.730323 8.835983 8.881276 8.881463 9.192150 20 C 7.544377 5.242669 5.249881 4.912731 5.438219 21 C 8.531240 6.309908 6.508891 6.131037 6.725177 22 C 9.485338 7.381078 7.567879 7.321318 7.829454 23 C 9.563927 7.548630 7.585118 7.508343 7.869343 24 C 8.698322 6.686824 6.541507 6.558265 6.809051 25 C 7.652537 5.486656 5.287313 5.200098 5.508853 26 C 3.289526 2.527677 1.516853 2.516186 3.004279 27 C 4.022430 3.635817 2.525820 3.555064 3.568026 28 C 4.602963 4.770993 3.793498 4.696200 4.572143 29 C 4.614757 5.106147 4.334252 5.072557 5.081155 30 C 3.982060 4.384026 3.832056 4.406774 4.702422 31 C 3.266272 3.081946 2.546909 3.134034 3.707948 32 H 3.123128 4.454047 5.119050 6.635889 7.563707 33 H 1.077244 2.824391 3.702205 4.709056 5.898040 34 H 4.704344 2.636345 1.919524 2.479708 3.009585 35 H 4.634525 2.753617 2.157486 1.089612 2.153875 36 H 7.918912 5.584730 5.822019 4.936898 5.688621 37 H 8.707442 6.489361 6.815457 6.306803 7.009187 38 H 10.311634 8.253835 8.534830 8.253661 8.805343 39 H 9.001737 7.131097 6.870149 7.025391 7.144835 40 H 7.110073 4.979977 4.552548 4.566421 4.737538 41 H 4.530878 3.894654 2.722373 3.780401 3.654376 42 H 5.438140 6.153149 5.413603 6.115846 6.037412 43 H 4.437510 5.042199 4.676268 5.095360 5.453648 44 H 2.639331 1.086296 2.183238 2.663892 4.134568 45 H 3.272492 1.087351 2.157227 2.846419 4.213057 46 H 6.183519 4.174980 2.772045 2.157853 1.088361 47 H 6.752568 4.686186 3.498521 2.163478 1.088355 48 H 5.818327 4.236233 2.805392 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715940 6.598199 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714137 3.015060 2.496367 3.708435 1.398893 22 C 5.964672 4.392388 3.763910 2.446757 2.417182 23 C 6.305756 5.195478 4.257333 1.427017 2.791368 24 C 5.521171 4.938339 3.753447 2.446555 2.417679 25 C 4.140535 3.761288 2.479085 3.709155 1.398279 26 C 3.835226 6.192020 5.722831 10.258400 6.734904 27 C 4.828152 7.187982 6.530399 10.534606 7.363242 28 C 6.071601 8.466959 7.874999 11.877501 8.739440 29 C 6.522905 8.911628 8.507900 12.899064 9.517995 30 C 5.829130 8.135025 7.910537 12.682438 9.047149 31 C 4.500064 6.781973 6.560209 11.426541 7.714731 32 H 7.059092 8.501095 7.732407 10.104216 8.038278 33 H 5.474203 7.182829 7.017719 11.440480 8.010839 34 H 2.470613 4.214463 3.203813 7.088411 3.803005 35 H 2.117625 4.259867 4.326761 9.774128 5.691202 36 H 3.478433 1.076107 2.207416 6.598727 2.934284 37 H 4.825377 2.718518 2.721964 4.570571 2.155799 38 H 6.851485 5.050288 4.634634 2.667510 3.396655 39 H 6.157528 5.876037 4.619403 2.667716 3.397220 40 H 3.756289 4.032607 2.677013 4.580307 2.144386 41 H 4.848023 7.102760 6.268863 9.801723 6.920732 42 H 7.580101 9.971389 9.579910 13.921393 10.586453 43 H 6.474545 8.684550 8.601581 13.555183 9.809005 44 H 3.044646 4.662583 4.599614 9.535464 5.744030 45 H 2.631696 3.929804 3.455140 7.854353 4.314478 46 H 2.745164 4.782451 4.140545 8.473187 5.014470 47 H 2.699100 4.526509 4.395812 9.382201 5.560872 48 H 3.427872 5.713621 5.375002 10.150606 6.475095 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421629 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015572 9.053940 8.999722 7.885238 6.674621 27 C 8.706764 9.619133 9.369619 8.139326 7.047016 28 C 10.083748 11.000620 10.733179 9.484545 8.413113 29 C 10.820442 11.834068 11.694417 10.505344 9.356617 30 C 10.279611 11.387091 11.407786 10.316684 9.085825 31 C 8.923611 10.050475 10.126580 9.085114 7.826117 32 H 8.965390 9.529050 9.243457 8.345528 7.704746 33 H 8.978245 10.028582 10.214793 9.380452 8.252702 34 H 5.149432 6.027784 5.844305 4.703559 3.518112 35 H 6.802449 8.064189 8.377852 7.511512 6.139678 36 H 2.909864 4.235154 5.267307 5.289009 4.294269 37 H 1.080595 2.125993 3.378670 3.863240 3.393426 38 H 2.140088 1.080150 2.152042 3.399719 3.862673 39 H 3.863039 3.400031 2.151018 1.080277 2.141447 40 H 3.386411 3.862157 3.383975 2.136477 1.079651 41 H 8.286590 9.087295 8.705645 7.418932 6.424048 42 H 11.895006 12.899973 12.734560 11.526079 10.397064 43 H 10.990443 12.148135 12.253602 11.212465 9.951771 44 H 6.707916 7.877672 8.206680 7.445587 6.197756 45 H 5.310369 6.355915 6.568121 5.796716 4.630939 46 H 6.362822 7.338545 7.212689 6.061754 4.842045 47 H 6.749259 7.894693 8.044720 7.085073 5.784496 48 H 7.780746 8.868375 8.852797 7.736763 6.467215 26 27 28 29 30 26 C 0.000000 27 C 1.391072 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390003 2.373277 2.711019 2.385951 1.380404 32 H 5.139001 5.138029 5.713442 6.260316 6.255863 33 H 3.393482 4.306879 4.736465 4.447909 3.557590 34 H 3.181756 3.591554 4.973211 5.854980 5.614919 35 H 2.709640 3.938197 4.876652 4.949764 4.038841 36 H 7.235006 8.256661 9.528904 9.938490 9.113455 37 H 8.326220 9.154297 10.513645 11.135717 10.472686 38 H 10.034546 10.646567 12.028962 12.830346 12.335228 39 H 8.101284 8.173118 9.470031 10.584972 10.536355 40 H 5.845846 6.097957 7.446168 8.444955 8.270374 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898801 4.197549 5.176111 5.236886 4.263344 45 H 3.443765 4.433336 5.668860 6.124760 5.451775 46 H 3.360044 3.611774 4.716673 5.485285 5.324361 47 H 3.995972 4.611114 5.522661 5.913017 5.448155 48 H 2.664148 3.038906 3.795326 4.214937 3.949907 31 32 33 34 35 31 C 0.000000 32 H 5.718119 0.000000 33 H 2.931740 4.152732 0.000000 34 H 4.416221 5.387801 5.245924 0.000000 35 H 2.804192 7.004711 4.399329 3.488922 0.000000 36 H 7.763603 9.348493 8.016962 5.250829 5.199750 37 H 9.098605 9.414132 9.050788 5.696966 6.828778 38 H 10.984067 10.350298 10.832958 7.057783 8.936615 39 H 9.377533 8.349887 9.752938 4.964075 8.038098 40 H 7.067420 7.169617 7.724762 2.691276 5.585028 41 H 3.358316 5.064801 5.006120 3.154313 4.414027 42 H 3.376734 6.943953 5.221670 6.904318 5.947107 43 H 2.129375 6.934623 3.784804 6.532455 4.530394 44 H 2.971875 5.153342 2.541451 3.533673 2.451236 45 H 4.131008 4.682118 3.705321 2.395307 3.255538 46 H 4.353273 7.438461 6.391737 2.553109 3.054028 47 H 4.500958 8.579759 6.691618 3.837548 2.508617 48 H 3.199583 7.595473 5.774730 3.652761 2.478190 36 37 38 39 40 36 H 0.000000 37 H 2.263689 0.000000 38 H 4.686243 2.449369 0.000000 39 H 6.303979 4.943485 4.291450 0.000000 40 H 4.768688 4.285772 4.942300 2.466036 0.000000 41 H 8.176015 8.844902 10.138429 7.348748 5.422994 42 H 10.993692 12.213724 13.901023 11.566998 9.466478 43 H 9.610217 11.098948 13.062590 11.485893 9.182569 44 H 5.522617 6.719341 8.685085 7.983224 5.777289 45 H 4.826449 5.502934 7.206480 6.318561 4.272311 46 H 5.800065 6.802259 8.358622 6.287329 3.970808 47 H 5.429675 6.936706 8.818389 7.499671 5.132978 48 H 6.718205 8.072454 9.857078 7.990547 5.625124 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657505 6.246351 4.715468 0.000000 45 H 4.478286 7.181644 6.118509 1.767101 0.000000 46 H 3.371590 6.436957 6.187939 4.651608 4.331817 47 H 4.720294 6.816466 6.074753 4.766777 4.906356 48 H 3.315855 5.104038 4.705322 4.427656 4.776921 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389123 0.0704133 0.0657427 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6408181903 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6009663442 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= 0.000027 -0.000020 0.000020 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1665. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2380 611. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1665. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1211 313. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000212 0.000005643 0.000002153 2 9 0.000002907 0.000004290 0.000001929 3 9 -0.000002674 -0.000002409 -0.000001298 4 8 -0.000001136 -0.000001324 -0.000000582 5 7 0.000004563 -0.000001293 -0.000000116 6 7 0.000004321 -0.000003230 0.000000094 7 7 0.000007174 -0.000002566 0.000000575 8 7 -0.000001437 0.000001380 0.000000229 9 7 -0.000003606 -0.000007479 -0.000003288 10 6 0.000006488 -0.000005228 -0.000002257 11 6 0.000006495 -0.000001312 0.000000031 12 6 0.000003222 0.000000563 0.000000649 13 6 0.000000131 0.000000946 0.000000245 14 6 -0.000001082 0.000003119 0.000001125 15 6 -0.000004021 0.000003370 0.000000759 16 6 -0.000000963 0.000003227 0.000000975 17 6 -0.000000189 0.000004108 0.000001613 18 6 -0.000001152 0.000001479 0.000000620 19 6 -0.000003125 -0.000005891 -0.000002586 20 6 -0.000001652 -0.000000248 -0.000000305 21 6 -0.000000848 -0.000000013 -0.000000155 22 6 -0.000001486 -0.000001827 -0.000000846 23 6 -0.000002709 -0.000003978 -0.000001823 24 6 -0.000003423 -0.000004195 -0.000002190 25 6 -0.000002949 -0.000002342 -0.000001270 26 6 0.000000150 0.000000841 0.000000226 27 6 -0.000001436 -0.000000760 -0.000000312 28 6 -0.000001329 -0.000000723 -0.000000475 29 6 -0.000000084 0.000001040 0.000000382 30 6 0.000001259 0.000002739 0.000001382 31 6 0.000001660 0.000002427 0.000001185 32 1 0.000006554 -0.000006643 -0.000001680 33 1 0.000006886 0.000000869 0.000001178 34 1 -0.000001375 -0.000001123 -0.000000690 35 1 -0.000000031 0.000004657 0.000001837 36 1 0.000000118 0.000004799 0.000001898 37 1 0.000000162 0.000001570 0.000000603 38 1 -0.000000775 -0.000001703 -0.000000765 39 1 -0.000004412 -0.000005852 -0.000002782 40 1 -0.000003515 -0.000002537 -0.000001398 41 1 -0.000002257 -0.000002240 -0.000001139 42 1 -0.000000158 0.000001065 0.000000357 43 1 0.000002406 0.000004160 0.000001862 44 1 0.000004205 0.000002318 0.000001441 45 1 0.000003106 0.000000061 0.000000379 46 1 -0.000005034 0.000001757 0.000000050 47 1 -0.000004962 0.000005029 0.000001319 48 1 -0.000004200 0.000003457 0.000000855 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007479 RMS 0.000002788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000600 RMS 0.000000090 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= 2.05D-11 DEPred=-3.81D-11 R=-5.37D-01 Trust test=-5.37D-01 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 0 -1 0 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-2.30607293D-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: 0.41533 0.58467 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002800 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 -0.00000 -0.00000 -0.00000 -0.00000 3.27146 R2 3.23498 0.00000 0.00000 0.00000 0.00000 3.23498 R3 2.56207 -0.00000 0.00000 -0.00000 0.00000 2.56207 R4 2.53989 0.00000 -0.00000 0.00000 -0.00000 2.53989 R5 2.65512 -0.00000 -0.00000 -0.00000 -0.00000 2.65512 R6 1.83791 -0.00000 0.00000 -0.00000 0.00000 1.83791 R7 2.54863 -0.00000 0.00000 -0.00000 0.00000 2.54863 R8 2.53712 -0.00000 -0.00000 0.00000 -0.00000 2.53712 R9 2.72579 -0.00000 -0.00000 -0.00000 -0.00000 2.72579 R10 2.49241 0.00000 0.00000 0.00000 0.00000 2.49241 R11 2.56234 -0.00000 0.00000 -0.00000 0.00000 2.56234 R12 2.49187 0.00000 -0.00000 0.00000 -0.00000 2.49187 R13 2.45953 -0.00000 0.00000 -0.00000 0.00000 2.45953 R14 2.60092 0.00000 -0.00000 0.00000 -0.00000 2.60092 R15 2.19096 0.00000 -0.00000 0.00000 0.00000 2.19096 R16 2.03606 0.00000 0.00000 -0.00000 0.00000 2.03606 R17 2.03570 -0.00000 -0.00000 0.00000 -0.00000 2.03570 R18 2.92501 0.00000 -0.00000 0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 -0.00000 -0.00000 -0.00000 2.05280 R20 2.05480 -0.00000 -0.00000 0.00000 -0.00000 2.05480 R21 2.94839 -0.00000 0.00000 0.00000 0.00000 2.94839 R22 2.86644 -0.00000 0.00000 -0.00000 0.00000 2.86644 R23 2.88950 0.00000 -0.00000 0.00000 -0.00000 2.88950 R24 2.83392 -0.00000 -0.00000 -0.00000 -0.00000 2.83392 R25 2.05907 -0.00000 -0.00000 -0.00000 -0.00000 2.05907 R26 2.05670 -0.00000 0.00000 -0.00000 0.00000 2.05670 R27 2.05669 -0.00000 -0.00000 0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 -0.00000 0.00000 -0.00000 2.05700 R29 2.58397 -0.00000 -0.00000 0.00000 -0.00000 2.58397 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 -0.00000 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-3.14052 D97 0.00095 -0.00000 -0.00000 -0.00000 -0.00000 0.00095 D98 -3.13370 0.00000 0.00000 -0.00000 0.00000 -3.13370 D99 3.14001 -0.00000 -0.00000 -0.00000 -0.00000 3.14001 D100 0.00536 0.00000 -0.00000 -0.00000 -0.00000 0.00536 D101 3.13376 -0.00000 -0.00000 0.00000 -0.00000 3.13376 D102 -0.00917 -0.00000 -0.00000 0.00000 -0.00000 -0.00917 D103 -0.00150 -0.00000 -0.00000 0.00000 -0.00000 -0.00150 D104 3.13875 -0.00000 0.00000 -0.00000 0.00000 3.13875 D105 0.02865 0.00000 0.00000 -0.00000 0.00000 0.02865 D106 -3.13394 0.00000 0.00000 -0.00000 0.00000 -3.13394 D107 -3.11940 0.00000 0.00000 0.00000 0.00000 -3.11940 D108 0.00120 0.00000 0.00000 -0.00000 0.00000 0.00120 D109 3.14133 -0.00000 0.00000 -0.00000 0.00000 3.14133 D110 -0.00129 -0.00000 -0.00000 0.00000 0.00000 -0.00129 D111 0.00109 0.00000 -0.00000 0.00000 -0.00000 0.00109 D112 -3.14153 0.00000 -0.00000 0.00000 -0.00000 -3.14153 D113 -3.13827 0.00000 -0.00000 0.00000 0.00000 -3.13827 D114 -0.00100 0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D115 0.00435 0.00000 0.00000 -0.00000 0.00000 0.00435 D116 -3.14157 0.00000 0.00000 -0.00000 -0.00000 -3.14157 D117 -0.00453 0.00000 -0.00000 0.00000 -0.00000 -0.00453 D118 3.13423 -0.00000 -0.00000 -0.00000 -0.00000 3.13423 D119 3.14144 0.00000 -0.00000 0.00000 0.00000 3.14144 D120 -0.00298 0.00000 0.00000 -0.00000 0.00000 -0.00298 D121 3.12265 -0.00000 -0.00000 -0.00000 -0.00000 3.12265 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 0.00000 -0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13695 -0.00000 -0.00000 0.00000 0.00000 -3.13695 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-4.979993D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902572 8.103136 6.706888 2 9 0 -1.698128 11.030780 3.033328 3 9 0 2.321041 9.169916 -0.074343 4 8 0 1.177342 8.315331 4.492180 5 7 0 1.079681 11.286610 4.980816 6 7 0 2.365406 11.070298 5.325850 7 7 0 2.158766 13.024915 4.211949 8 7 0 -0.480472 7.326291 6.511771 9 7 0 3.576958 4.014982 12.028684 10 6 0 2.968355 12.140011 4.844457 11 6 0 0.977436 12.448237 4.315457 12 6 0 0.046923 10.313774 5.240816 13 6 0 0.063493 9.133603 4.239441 14 6 0 -1.258092 8.319204 4.395838 15 6 0 -1.262413 7.089521 3.487060 16 6 0 -1.427849 7.895332 5.824282 17 6 0 -2.170521 7.374848 8.072255 18 6 0 -0.877188 7.027850 7.795469 19 6 0 2.820680 4.525147 11.313141 20 6 0 0.069110 6.385340 8.712505 21 6 0 -0.209306 6.270898 10.078626 22 6 0 0.686412 5.659986 10.934119 23 6 0 1.889787 5.153218 10.432606 24 6 0 2.181295 5.264740 9.070415 25 6 0 1.275654 5.875393 8.223228 26 6 0 0.192689 9.629688 2.811837 27 6 0 1.221288 9.171728 1.994931 28 6 0 1.317603 9.628086 0.693554 29 6 0 0.423882 10.533479 0.153342 30 6 0 -0.604497 11.000367 0.960168 31 6 0 -0.698081 10.542392 2.259020 32 1 0 4.029024 12.289376 4.960825 33 1 0 0.037748 12.824091 3.946440 34 1 0 0.992101 7.854236 5.328239 35 1 0 -2.085125 8.974996 4.125267 36 1 0 -2.727359 7.232198 8.981975 37 1 0 -1.127457 6.672809 10.482549 38 1 0 0.464585 5.578186 11.988076 39 1 0 3.110560 4.872105 8.684016 40 1 0 1.494810 5.956509 7.169171 41 1 0 1.937703 8.464918 2.381618 42 1 0 0.534344 10.864943 -0.868186 43 1 0 -1.329093 11.713550 0.596357 44 1 0 -0.907547 10.831497 5.209371 45 1 0 0.199109 9.920980 6.243256 46 1 0 -0.411946 6.452173 3.721628 47 1 0 -2.177906 6.517994 3.627579 48 1 0 -1.197593 7.387349 2.442087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849415 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647112 4.215477 4.784506 0.000000 5 N 5.382580 3.402115 5.619253 3.012773 0.000000 6 N 6.201847 4.665783 5.724990 3.113895 1.348677 7 N 7.487708 4.499039 5.767118 4.818911 2.185701 8 N 2.551103 5.225466 7.390827 2.793796 4.523497 9 N 9.328388 12.568389 13.214914 9.002780 10.430024 10 C 7.364292 5.127051 5.782307 4.237924 2.077012 11 C 6.297087 3.288112 5.641188 4.141510 1.342585 12 C 3.966838 2.903843 5.893297 2.414970 1.442428 13 C 3.993456 2.856098 4.868940 1.405029 2.493534 14 C 2.844635 3.066384 5.789338 2.437343 3.822680 15 C 3.752975 3.991145 5.463770 2.909516 5.033117 16 C 1.731180 4.206365 7.104401 2.955996 4.301151 17 C 1.711879 6.243379 9.474358 4.990955 5.951696 18 C 2.538391 6.274981 8.760769 4.097611 5.467051 19 C 8.171609 11.458543 12.308465 7.974432 9.425857 20 C 3.975452 7.546940 9.488612 4.771183 6.242531 21 C 4.688219 8.631877 10.857705 6.108263 7.266810 22 C 6.059643 9.846520 11.669527 6.985016 8.200937 23 C 6.749051 10.107828 11.256812 6.767214 8.246015 24 C 6.283984 9.205627 9.944674 5.592340 7.362152 25 C 4.971890 7.896611 8.988683 4.459112 6.311332 26 C 5.204077 2.363748 3.615427 2.349602 2.869950 27 C 6.352216 3.613493 2.343365 2.640378 3.661733 28 C 7.503035 4.066538 1.344051 4.021513 4.603035 29 C 7.740854 3.611725 2.347415 4.930862 4.929684 30 C 6.833732 2.344130 3.602713 4.781159 4.368525 31 C 5.531119 1.355791 4.055043 3.669335 3.335037 32 H 8.283741 6.172486 6.164508 4.913731 3.115215 33 H 6.209103 2.657631 5.893481 4.682459 2.125890 34 H 4.138973 4.753355 5.717079 0.972583 3.451024 35 H 2.844842 2.359734 6.090076 3.348652 4.011423 36 H 2.442387 7.132667 10.547890 6.047985 6.851356 37 H 4.410497 8.649189 11.383130 6.625292 7.511835 38 H 6.753079 10.704935 12.721986 8.011769 9.059036 39 H 7.106782 9.642771 9.787920 5.758873 7.680106 40 H 4.915147 7.283425 7.967255 3.582054 5.776781 41 H 6.501316 4.497515 2.583741 2.248332 3.931155 42 H 8.764800 4.498138 2.587584 5.970553 5.889485 43 H 7.269767 2.557575 4.499266 5.745220 5.020753 44 H 3.696841 2.323768 6.411106 3.345478 2.051449 45 H 3.624906 3.890347 6.706620 2.569302 2.057694 46 H 4.223822 4.805378 5.409689 2.567284 5.213663 47 H 3.538355 4.576959 6.401363 3.903286 5.931510 48 H 4.648422 3.724875 4.678756 3.271750 5.180286 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850054 6.687980 0.000000 9 N 9.806800 12.012141 7.606829 0.000000 10 C 1.318929 1.355934 6.151930 10.862763 0.000000 11 C 2.201379 1.318640 5.760522 11.720545 2.082932 12 C 2.440272 3.587302 3.289153 9.910151 3.467998 13 C 3.198418 4.419642 2.953939 9.960775 4.224069 14 C 4.643617 5.818286 2.463278 10.008216 5.715128 15 C 5.691116 6.889037 3.133108 10.287451 6.726765 16 C 4.971682 6.463439 1.301527 8.865654 6.189020 17 C 6.463260 8.097404 2.300812 7.744388 7.715796 18 C 5.740629 7.617311 1.376348 6.843749 7.044918 19 C 8.882225 11.095545 6.465073 1.159408 9.992589 20 C 6.220228 8.288886 2.455740 5.377791 7.515561 21 C 7.228573 9.254319 3.729591 4.819511 8.481778 22 C 7.971398 10.079562 4.867788 3.501338 9.180521 23 C 7.830517 10.036560 5.070830 2.586425 9.011437 24 C 6.910873 9.155628 4.228671 3.501589 8.108486 25 C 6.047264 8.245357 2.849240 4.820646 7.316199 26 C 3.621646 4.165734 4.410021 11.310547 4.258825 27 C 4.001073 4.543246 5.167539 11.524644 4.470206 28 C 4.963470 4.962369 6.510222 12.849001 5.124914 29 C 5.550903 5.068468 7.178686 13.908863 5.573316 30 C 5.280568 4.723187 6.658417 13.740169 5.399237 31 C 4.366816 4.258923 5.336342 12.503175 4.762313 32 H 2.094521 2.144691 6.882820 10.891492 1.077437 33 H 3.224369 2.146985 6.088947 12.467922 3.140519 34 H 3.497003 5.416931 1.961618 8.143545 4.744207 35 H 5.063488 5.866853 3.314896 10.914436 6.006015 36 H 7.350818 8.954493 3.340548 7.705668 8.581774 37 H 7.624273 9.511516 4.075869 5.620152 8.857429 38 H 8.840909 10.899183 5.825713 3.483119 10.017869 39 H 7.088732 9.347385 4.861809 3.484106 8.221003 40 H 5.505143 7.690797 2.492030 5.632028 6.768406 41 H 3.954672 4.918593 4.919574 10.749650 4.542480 42 H 6.462278 5.754303 8.247162 14.916727 6.339125 43 H 6.035827 5.192047 7.413523 14.629949 6.057746 44 H 3.283720 3.899771 3.763657 10.633847 4.107066 45 H 2.618283 4.195339 2.695616 8.930950 3.814375 46 H 5.622658 7.074596 2.924667 9.531970 6.711086 47 H 6.652013 7.841443 3.442845 10.486281 7.718281 48 H 5.880065 6.795565 4.132834 11.228181 6.761235 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439166 1.547847 0.000000 14 C 4.696058 2.528905 1.560222 0.000000 15 C 5.866770 3.896899 2.549975 1.529058 0.000000 16 C 5.365714 2.892100 2.503824 1.499645 2.477762 17 C 7.054250 4.644501 4.772264 3.903892 4.682957 18 C 6.703037 4.263512 4.238445 3.656525 4.326036 19 C 10.730353 8.836010 8.881283 8.881460 9.192128 20 C 7.544389 5.242682 5.249884 4.912729 5.438207 21 C 8.531236 6.309906 6.508885 6.131035 6.725171 22 C 9.485343 7.381083 7.567877 7.321315 7.829443 23 C 9.563953 7.548653 7.585124 7.508340 7.869323 24 C 8.698364 6.686862 6.541521 6.558262 6.809024 25 C 7.652574 5.486692 5.287327 5.200096 5.508828 26 C 3.289516 2.527678 1.516853 2.516186 3.004279 27 C 4.022413 3.635818 2.525820 3.555064 3.568025 28 C 4.602949 4.770995 3.793498 4.696200 4.572141 29 C 4.614750 5.106149 4.334252 5.072556 5.081153 30 C 3.982060 4.384029 3.832056 4.406774 4.702420 31 C 3.266272 3.081948 2.546910 3.134034 3.707947 32 H 3.123128 4.454047 5.119056 6.635893 7.563715 33 H 1.077244 2.824390 3.702190 4.709051 5.898028 34 H 4.704337 2.636349 1.919525 2.479705 3.009578 35 H 4.634528 2.753616 2.157486 1.089612 2.153875 36 H 7.918899 5.584713 5.822012 4.936899 5.688630 37 H 8.707420 6.489342 6.815443 6.306800 7.009189 38 H 10.311629 8.253833 8.534824 8.253658 8.805336 39 H 9.001794 7.131147 6.870170 7.025389 7.144801 40 H 7.110125 4.980029 4.552572 4.566418 4.737503 41 H 4.530858 3.894654 2.722372 3.780400 3.654376 42 H 5.438134 6.153152 5.413603 6.115846 6.037410 43 H 4.437516 5.042201 4.676269 5.095360 5.453646 44 H 2.639335 1.086296 2.183238 2.663895 4.134570 45 H 3.272495 1.087351 2.157227 2.846414 4.213054 46 H 6.183509 4.174979 2.772046 2.157853 1.088361 47 H 6.752565 4.686186 3.498521 2.163478 1.088354 48 H 5.818320 4.236232 2.805392 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715940 6.598199 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714136 3.015061 2.496367 3.708435 1.398893 22 C 5.964672 4.392389 3.763910 2.446757 2.417182 23 C 6.305755 5.195478 4.257333 1.427017 2.791368 24 C 5.521170 4.938338 3.753447 2.446555 2.417678 25 C 4.140534 3.761287 2.479084 3.709155 1.398279 26 C 3.835225 6.192016 5.722830 10.258403 6.734905 27 C 4.828151 7.187977 6.530395 10.534600 7.363237 28 C 6.071599 8.466955 7.874995 11.877494 8.739434 29 C 6.522905 8.911625 8.507898 12.899062 9.517993 30 C 5.829130 8.135024 7.910537 12.682443 9.047152 31 C 4.500064 6.781970 6.560210 11.426549 7.714735 32 H 7.059082 8.501056 7.732385 10.104220 8.038263 33 H 5.474205 7.182830 7.017730 11.440518 8.010859 34 H 2.470608 4.214453 3.203807 7.088412 3.803002 35 H 2.117625 4.259869 4.326762 9.774129 5.691203 36 H 3.478433 1.076107 2.207416 6.598727 2.934284 37 H 4.825376 2.718521 2.721964 4.570572 2.155799 38 H 6.851484 5.050290 4.634634 2.667511 3.396655 39 H 6.157527 5.876035 4.619403 2.667716 3.397220 40 H 3.756287 4.032604 2.677011 4.580307 2.144386 41 H 4.848021 7.102754 6.268857 9.801712 6.920723 42 H 7.580100 9.971387 9.579908 13.921389 10.586450 43 H 6.474546 8.684549 8.601583 13.555192 9.809009 44 H 3.044650 4.662578 4.599626 9.535499 5.744051 45 H 2.631688 3.929781 3.455139 7.854386 4.314493 46 H 2.745163 4.782455 4.140536 8.473156 5.014453 47 H 2.699101 4.526521 4.395808 9.382172 5.560858 48 H 3.427872 5.713627 5.374998 10.150582 6.475083 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421629 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015566 9.053936 8.999724 7.885247 6.674631 27 C 8.706753 9.619121 9.369614 8.139326 7.047018 28 C 10.083737 11.000609 10.733172 9.484543 8.413113 29 C 10.820434 11.834062 11.694415 10.505347 9.356621 30 C 10.279608 11.387090 11.407791 10.316694 9.085834 31 C 8.923610 10.050475 10.126587 9.085127 7.826129 32 H 8.965345 9.529014 9.243456 8.345559 7.704772 33 H 8.978256 10.028600 10.214826 9.380496 8.252741 34 H 5.149420 6.027775 5.844305 4.703568 3.518123 35 H 6.802450 8.064191 8.377853 7.511513 6.139679 36 H 2.909868 4.235156 5.267307 5.289007 4.294266 37 H 1.080595 2.125993 3.378670 3.863240 3.393426 38 H 2.140088 1.080150 2.152042 3.399719 3.862673 39 H 3.863039 3.400031 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286574 9.087280 8.705634 7.418927 6.424046 42 H 11.894998 12.899966 12.734557 11.526080 10.397066 43 H 10.990443 12.148137 12.253610 11.212477 9.951782 44 H 6.707925 7.877688 8.206711 7.445629 6.197796 45 H 5.310365 6.355921 6.568151 5.796763 4.630984 46 H 6.362811 7.338527 7.212662 6.061718 4.842012 47 H 6.749255 7.894683 8.044695 7.085036 5.784462 48 H 7.780740 8.868363 8.852776 7.736736 6.467191 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390002 2.373276 2.711019 2.385951 1.380404 32 H 5.139023 5.138058 5.713482 6.260361 6.255903 33 H 3.393455 4.306844 4.736427 4.447875 3.557565 34 H 3.181755 3.591553 4.973208 5.854979 5.614919 35 H 2.709641 3.938198 4.876653 4.949765 4.038842 36 H 7.235000 8.256656 9.528899 9.938488 9.113453 37 H 8.326207 9.154280 10.513630 11.135706 10.472678 38 H 10.034538 10.646553 12.028947 12.830336 12.335224 39 H 8.101299 8.173124 9.470034 10.584980 10.536369 40 H 5.845863 6.097967 7.446174 8.444963 8.270388 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898799 4.197547 5.176109 5.236884 4.263342 45 H 3.443766 4.433338 5.668863 6.124763 5.451777 46 H 3.360045 3.611774 4.716672 5.485283 5.324359 47 H 3.995972 4.611113 5.522659 5.913015 5.448153 48 H 2.664148 3.038905 3.795324 4.214934 3.949905 31 32 33 34 35 31 C 0.000000 32 H 5.718149 0.000000 33 H 2.931719 4.152732 0.000000 34 H 4.416221 5.387798 5.245914 0.000000 35 H 2.804193 7.004719 4.399329 3.488920 0.000000 36 H 7.763600 9.348444 8.016963 5.250819 5.199752 37 H 9.098597 9.414061 9.050783 5.696947 6.828779 38 H 10.984064 10.350244 10.832970 7.057770 8.936616 39 H 9.377552 8.349948 9.752993 4.964092 8.038099 40 H 7.067438 7.169675 7.724811 2.691303 5.585029 41 H 3.358316 5.064821 5.006085 3.154310 4.414027 42 H 3.376734 6.944003 5.221637 6.904316 5.947108 43 H 2.129375 6.934665 3.784787 6.532454 4.530394 44 H 2.971873 5.153341 2.541457 3.533678 2.451238 45 H 4.131009 4.682112 3.705327 2.395313 3.255532 46 H 4.353273 7.438465 6.391721 2.553101 3.054028 47 H 4.500957 8.579765 6.691610 3.837542 2.508617 48 H 3.199582 7.595488 5.774713 3.652754 2.478191 36 37 38 39 40 36 H 0.000000 37 H 2.263697 0.000000 38 H 4.686247 2.449370 0.000000 39 H 6.303976 4.943485 4.291451 0.000000 40 H 4.768683 4.285772 4.942301 2.466036 0.000000 41 H 8.176008 8.844882 10.138409 7.348750 5.423001 42 H 10.993690 12.213712 13.901013 11.567003 9.466485 43 H 9.610216 11.098942 13.062590 11.485910 9.182584 44 H 5.522609 6.719334 8.685095 7.983276 5.777339 45 H 4.826422 5.502908 7.206477 6.318623 4.272375 46 H 5.800071 6.802256 8.358608 6.287286 3.970763 47 H 5.429690 6.936715 8.818385 7.499625 5.132931 48 H 6.718213 8.072454 9.857069 7.990514 5.625092 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657503 6.246349 4.715466 0.000000 45 H 4.478289 7.181647 6.118511 1.767101 0.000000 46 H 3.371590 6.436955 6.187937 4.651611 4.331815 47 H 4.720293 6.816464 6.074751 4.766779 4.906351 48 H 3.315855 5.104036 4.705320 4.427657 4.776918 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389122 0.0704132 0.0657428 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6405653979 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6007135565 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= -0.000013 0.000012 -0.000013 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1665. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 1363 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 201. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 1267 223. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000005651 0.000002188 2 9 0.000002885 0.000004266 0.000002000 3 9 -0.000002750 -0.000002379 -0.000001235 4 8 -0.000001050 -0.000001316 -0.000000644 5 7 0.000004820 -0.000001218 0.000000116 6 7 0.000004566 -0.000003693 -0.000000879 7 7 0.000007309 -0.000003021 -0.000000265 8 7 -0.000001418 0.000001242 0.000000307 9 7 -0.000003649 -0.000007407 -0.000003324 10 6 0.000006190 -0.000004780 -0.000001011 11 6 0.000006360 -0.000000921 0.000000389 12 6 0.000003162 0.000000609 0.000000622 13 6 0.000000239 0.000000691 0.000000334 14 6 -0.000001127 0.000003176 0.000001083 15 6 -0.000004029 0.000003373 0.000000795 16 6 -0.000000928 0.000003166 0.000001114 17 6 -0.000000293 0.000004016 0.000001496 18 6 -0.000001077 0.000001695 0.000000511 19 6 -0.000003135 -0.000005928 -0.000002587 20 6 -0.000001622 -0.000000256 -0.000000281 21 6 -0.000000901 -0.000000030 -0.000000131 22 6 -0.000001431 -0.000001869 -0.000000887 23 6 -0.000002654 -0.000003977 -0.000001898 24 6 -0.000003418 -0.000004193 -0.000002058 25 6 -0.000002905 -0.000002344 -0.000001275 26 6 0.000000206 0.000000825 0.000000343 27 6 -0.000001243 -0.000000851 -0.000000494 28 6 -0.000001273 -0.000000772 -0.000000444 29 6 -0.000000076 0.000001045 0.000000392 30 6 0.000001344 0.000002761 0.000001205 31 6 0.000001379 0.000002670 0.000001194 32 1 0.000006564 -0.000006656 -0.000001754 33 1 0.000006819 0.000000894 0.000001183 34 1 -0.000001338 -0.000001169 -0.000000618 35 1 -0.000000107 0.000004739 0.000001801 36 1 0.000000116 0.000004814 0.000001870 37 1 0.000000159 0.000001537 0.000000607 38 1 -0.000000796 -0.000001717 -0.000000738 39 1 -0.000004417 -0.000005814 -0.000002781 40 1 -0.000003504 -0.000002509 -0.000001398 41 1 -0.000002290 -0.000002237 -0.000001145 42 1 -0.000000169 0.000001066 0.000000376 43 1 0.000002426 0.000004143 0.000001896 44 1 0.000004019 0.000002349 0.000001398 45 1 0.000003107 0.000000058 0.000000418 46 1 -0.000005010 0.000001754 0.000000064 47 1 -0.000004969 0.000005027 0.000001323 48 1 -0.000004210 0.000003494 0.000000820 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007407 RMS 0.000002781 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 0.000000015 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= -5.23D-11 DEPred=-4.98D-11 R= 1.05D+00 Trust test= 1.05D+00 RLast= 8.88D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 0 -1 0 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-2.37458453D-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= 2.18302827D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000744 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 -0.00000 0.00000 -0.00000 -0.00000 3.27146 R2 3.23498 -0.00000 0.00000 -0.00000 -0.00000 3.23498 R3 2.56207 -0.00000 0.00000 -0.00000 -0.00000 2.56207 R4 2.53989 -0.00000 0.00000 -0.00000 -0.00000 2.53989 R5 2.65512 -0.00000 0.00000 -0.00000 -0.00000 2.65512 R6 1.83791 -0.00000 0.00000 -0.00000 -0.00000 1.83791 R7 2.54863 -0.00000 0.00000 -0.00000 -0.00000 2.54863 R8 2.53712 0.00000 0.00000 -0.00000 -0.00000 2.53712 R9 2.72579 0.00000 0.00000 0.00000 0.00000 2.72579 R10 2.49241 -0.00000 0.00000 -0.00000 -0.00000 2.49241 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49187 -0.00000 0.00000 0.00000 0.00000 2.49187 R13 2.45953 0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19096 -0.00000 0.00000 -0.00000 -0.00000 2.19096 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05480 0.00000 0.00000 0.00000 0.00000 2.05480 R21 2.94839 -0.00000 0.00000 -0.00000 -0.00000 2.94839 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05907 -0.00000 0.00000 0.00000 0.00000 2.05907 R26 2.05670 0.00000 0.00000 0.00000 0.00000 2.05670 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58397 0.00000 0.00000 0.00000 0.00000 2.58397 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69667 0.00000 0.00000 0.00000 0.00000 2.69667 R33 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R34 2.64236 0.00000 0.00000 0.00000 0.00000 2.64236 R35 2.60987 0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64087 0.00000 0.00000 0.00000 0.00000 2.64087 R40 2.61221 0.00000 0.00000 0.00000 0.00000 2.61221 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62874 0.00000 0.00000 -0.00000 -0.00000 2.62874 R44 2.62672 0.00000 0.00000 0.00000 0.00000 2.62672 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85433 -0.00000 0.00000 -0.00000 -0.00000 1.85433 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12737 -0.00000 0.00000 -0.00000 -0.00000 2.12737 A5 2.23743 -0.00000 0.00000 -0.00000 -0.00000 2.23743 A6 1.78478 -0.00000 0.00000 -0.00000 -0.00000 1.78478 A7 1.78531 -0.00000 0.00000 0.00000 0.00000 1.78531 A8 1.95806 -0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01154 0.00000 0.00000 -0.00000 -0.00000 2.01154 A10 2.12122 -0.00000 0.00000 0.00000 0.00000 2.12122 A11 2.15040 -0.00000 0.00000 0.00000 0.00000 2.15040 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13894 0.00000 0.00000 0.00000 0.00000 2.13895 A14 2.21680 0.00000 0.00000 -0.00000 -0.00000 2.21680 A15 1.97138 -0.00000 0.00000 -0.00000 -0.00000 1.97138 A16 1.87805 0.00000 0.00000 -0.00000 -0.00000 1.87805 A17 1.88557 0.00000 0.00000 0.00000 0.00000 1.88557 A18 1.93271 0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.89600 -0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89845 -0.00000 0.00000 -0.00000 -0.00000 1.89845 A21 1.91363 -0.00000 0.00000 0.00000 0.00000 1.91363 A22 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A23 1.86737 0.00000 0.00000 -0.00000 -0.00000 1.86737 A24 1.90082 0.00000 0.00000 0.00000 0.00000 1.90082 A25 1.93953 -0.00000 0.00000 -0.00000 -0.00000 1.93953 A26 1.91474 -0.00000 0.00000 0.00000 0.00000 1.91474 A27 1.94185 -0.00000 0.00000 -0.00000 -0.00000 1.94185 A28 1.91654 0.00000 0.00000 0.00000 0.00000 1.91655 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91611 0.00000 0.00000 -0.00000 -0.00000 1.91611 A31 1.91165 0.00000 0.00000 -0.00000 -0.00000 1.91165 A32 1.89729 -0.00000 0.00000 -0.00000 -0.00000 1.89729 A33 1.91840 -0.00000 0.00000 -0.00000 -0.00000 1.91840 A34 1.92619 -0.00000 0.00000 -0.00000 -0.00000 1.92619 A35 1.92875 -0.00000 0.00000 -0.00000 -0.00000 1.92875 A36 1.89860 0.00000 0.00000 0.00000 0.00000 1.89860 A37 1.89715 0.00000 0.00000 0.00000 0.00000 1.89715 A38 1.89412 0.00000 0.00000 -0.00000 -0.00000 1.89412 A39 1.98586 0.00000 0.00000 0.00000 0.00000 1.98586 A40 2.15092 -0.00000 0.00000 -0.00000 -0.00000 2.15092 A41 2.14637 -0.00000 0.00000 0.00000 0.00000 2.14637 A42 1.92942 0.00000 0.00000 0.00000 0.00000 1.92942 A43 2.10526 -0.00000 0.00000 -0.00000 -0.00000 2.10526 A44 2.24839 -0.00000 0.00000 0.00000 0.00000 2.24839 A45 1.98930 -0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08563 0.00000 0.00000 0.00000 0.00000 2.08563 A47 2.20822 0.00000 0.00000 0.00000 0.00000 2.20822 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.09200 -0.00000 0.00000 0.00000 0.00000 2.09200 A50 2.07558 0.00000 0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 -0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09869 0.00000 0.00000 0.00000 0.00000 2.09869 A53 2.07607 0.00000 0.00000 -0.00000 -0.00000 2.07607 A54 2.08995 0.00000 0.00000 0.00000 0.00000 2.08995 A55 2.09985 0.00000 0.00000 -0.00000 -0.00000 2.09985 A56 2.09336 -0.00000 0.00000 -0.00000 -0.00000 2.09336 A57 2.09376 -0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09498 0.00000 0.00000 0.00000 0.00000 2.09498 A59 2.09444 -0.00000 0.00000 -0.00000 -0.00000 2.09444 A60 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A61 2.09333 -0.00000 0.00000 0.00000 0.00000 2.09333 A62 2.10009 0.00000 0.00000 -0.00000 -0.00000 2.10009 A63 2.10828 0.00000 0.00000 0.00000 0.00000 2.10828 A64 2.08217 -0.00000 0.00000 0.00000 0.00000 2.08217 A65 2.09272 0.00000 0.00000 -0.00000 -0.00000 2.09272 A66 2.10367 -0.00000 0.00000 -0.00000 -0.00000 2.10367 A67 2.13468 -0.00000 0.00000 -0.00000 -0.00000 2.13468 A68 2.04482 0.00000 0.00000 0.00000 0.00000 2.04482 A69 2.08939 0.00000 0.00000 -0.00000 -0.00000 2.08939 A70 2.09042 -0.00000 0.00000 -0.00000 -0.00000 2.09042 A71 2.10338 0.00000 0.00000 0.00000 0.00000 2.10338 A72 2.06839 0.00000 0.00000 0.00000 0.00000 2.06839 A73 2.07459 0.00000 0.00000 0.00000 0.00000 2.07459 A74 2.14020 -0.00000 0.00000 -0.00000 -0.00000 2.14020 A75 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 A76 2.09992 -0.00000 0.00000 -0.00000 -0.00000 2.09992 A77 2.12063 -0.00000 0.00000 -0.00000 -0.00000 2.12063 A78 2.07782 -0.00000 0.00000 -0.00000 -0.00000 2.07782 A79 2.12174 0.00000 0.00000 -0.00000 -0.00000 2.12174 A80 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A81 2.07383 0.00000 0.00000 -0.00000 -0.00000 2.07383 A82 2.05767 0.00000 0.00000 0.00000 0.00000 2.05767 A83 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14146 -0.00000 0.00000 0.00000 0.00000 3.14146 A85 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D1 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D2 3.13292 -0.00000 0.00000 -0.00000 -0.00000 3.13292 D3 0.00533 0.00000 0.00000 0.00000 0.00000 0.00533 D4 -3.12095 0.00000 0.00000 -0.00000 -0.00000 -3.12095 D5 1.24344 0.00000 0.00000 -0.00000 -0.00000 1.24344 D6 -0.85140 -0.00000 0.00000 -0.00000 -0.00000 -0.85140 D7 -2.93464 0.00000 0.00000 -0.00000 -0.00000 -2.93464 D8 0.00645 0.00000 0.00000 0.00000 0.00000 0.00645 D9 3.07608 0.00000 0.00000 0.00000 0.00000 3.07608 D10 -0.00818 -0.00000 0.00000 -0.00000 -0.00000 -0.00818 D11 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-0.00298 D121 3.12265 0.00000 0.00000 0.00000 0.00000 3.12265 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 0.00000 0.00000 0.00000 0.00000 -0.01617 D124 -3.13695 0.00000 0.00000 -0.00000 -0.00000 -3.13695 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-7.395705D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902575 8.103130 6.706886 2 9 0 -1.698126 11.030783 3.033331 3 9 0 2.321037 9.169914 -0.074346 4 8 0 1.177341 8.315327 4.492178 5 7 0 1.079685 11.286606 4.980815 6 7 0 2.365412 11.070291 5.325843 7 7 0 2.158770 13.024912 4.211949 8 7 0 -0.480472 7.326292 6.511771 9 7 0 3.576961 4.014992 12.028689 10 6 0 2.968361 12.140005 4.844450 11 6 0 0.977440 12.448235 4.315460 12 6 0 0.046926 10.313772 5.240816 13 6 0 0.063493 9.133602 4.239441 14 6 0 -1.258094 8.319205 4.395839 15 6 0 -1.262418 7.089523 3.487059 16 6 0 -1.427850 7.895332 5.824282 17 6 0 -2.170524 7.374842 8.072253 18 6 0 -0.877189 7.027848 7.795469 19 6 0 2.820682 4.525155 11.313144 20 6 0 0.069109 6.385339 8.712505 21 6 0 -0.209313 6.270889 10.078625 22 6 0 0.686407 5.659979 10.934118 23 6 0 1.889788 5.153223 10.432608 24 6 0 2.181301 5.264754 9.070419 25 6 0 1.275659 5.875404 8.223232 26 6 0 0.192688 9.629687 2.811837 27 6 0 1.221286 9.171726 1.994930 28 6 0 1.317601 9.628086 0.693553 29 6 0 0.423881 10.533481 0.153343 30 6 0 -0.604496 11.000370 0.960170 31 6 0 -0.698080 10.542394 2.259022 32 1 0 4.029030 12.289368 4.960815 33 1 0 0.037750 12.824092 3.946448 34 1 0 0.992100 7.854233 5.328237 35 1 0 -2.085125 8.974999 4.125269 36 1 0 -2.727363 7.232189 8.981972 37 1 0 -1.127468 6.672790 10.482545 38 1 0 0.464576 5.578172 11.988074 39 1 0 3.110571 4.872128 8.684022 40 1 0 1.494819 5.956528 7.169176 41 1 0 1.937700 8.464915 2.381615 42 1 0 0.534343 10.864946 -0.868185 43 1 0 -1.329092 11.713556 0.596360 44 1 0 -0.907543 10.831497 5.209374 45 1 0 0.199114 9.920977 6.243256 46 1 0 -0.411951 6.452174 3.721625 47 1 0 -2.177911 6.517998 3.627579 48 1 0 -1.197598 7.387352 2.442086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849418 0.000000 3 F 8.626080 5.410560 0.000000 4 O 4.647114 4.215477 4.784506 0.000000 5 N 5.382586 3.402113 5.619252 3.012774 0.000000 6 N 6.201855 4.665780 5.724984 3.113894 1.348677 7 N 7.487714 4.499037 5.767119 4.818913 2.185701 8 N 2.551103 5.225464 7.390828 2.793795 4.523495 9 N 9.328389 12.568386 13.214917 9.002780 10.430018 10 C 7.364299 5.127048 5.782303 4.237925 2.077012 11 C 6.297092 3.288111 5.641191 4.141512 1.342585 12 C 3.966844 2.903843 5.893296 2.414970 1.442428 13 C 3.993459 2.856098 4.868940 1.405029 2.493534 14 C 2.844634 3.066384 5.789338 2.437342 3.822679 15 C 3.752972 3.991145 5.463770 2.909516 5.033117 16 C 1.731180 4.206365 7.104402 2.955997 4.301152 17 C 1.711879 6.243380 9.474359 4.990957 5.951702 18 C 2.538391 6.274981 8.760770 4.097612 5.467052 19 C 8.171609 11.458540 12.308468 7.974432 9.425852 20 C 3.975452 7.546938 9.488613 4.771183 6.242531 21 C 4.688219 8.631878 10.857709 6.108267 7.266815 22 C 6.059643 9.846521 11.669531 6.985019 8.200940 23 C 6.749052 10.107825 11.256814 6.767215 8.246011 24 C 6.283985 9.205622 9.944674 5.592336 7.362141 25 C 4.971891 7.896606 8.988682 4.459109 6.311321 26 C 5.204078 2.363748 3.615427 2.349602 2.869950 27 C 6.352216 3.613493 2.343365 2.640378 3.661732 28 C 7.503036 4.066538 1.344051 4.021513 4.603033 29 C 7.740855 3.611725 2.347415 4.930862 4.929683 30 C 6.833733 2.344130 3.602713 4.781159 4.368523 31 C 5.531121 1.355791 4.055043 3.669335 3.335035 32 H 8.283749 6.172483 6.164501 4.913731 3.115215 33 H 6.209107 2.657632 5.893488 4.682462 2.125890 34 H 4.138975 4.753355 5.717079 0.972583 3.451023 35 H 2.844842 2.359734 6.090075 3.348652 4.011423 36 H 2.442387 7.132669 10.547891 6.047987 6.851362 37 H 4.410497 8.649193 11.383135 6.625298 7.511848 38 H 6.753078 10.704937 12.721991 8.011774 9.059043 39 H 7.106783 9.642764 9.787918 5.758867 7.680089 40 H 4.915149 7.283418 7.967252 3.582045 5.776764 41 H 6.501316 4.497515 2.583741 2.248332 3.931155 42 H 8.764801 4.498139 2.587584 5.970553 5.889483 43 H 7.269769 2.557575 4.499266 5.745220 5.020751 44 H 3.696847 2.323768 6.411106 3.345478 2.051449 45 H 3.624913 3.890347 6.706619 2.569302 2.057694 46 H 4.223819 4.805378 5.409689 2.567283 5.213663 47 H 3.538349 4.576959 6.401363 3.903286 5.931510 48 H 4.648419 3.724874 4.678756 3.271750 5.180285 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850053 6.687979 0.000000 9 N 9.806796 12.012134 7.606829 0.000000 10 C 1.318929 1.355934 6.151930 10.862758 0.000000 11 C 2.201379 1.318640 5.760521 11.720538 2.082932 12 C 2.440272 3.587302 3.289151 9.910145 3.467998 13 C 3.198416 4.419643 2.953938 9.960773 4.224068 14 C 4.643616 5.818286 2.463279 10.008217 5.715127 15 C 5.691114 6.889037 3.133110 10.287457 6.726764 16 C 4.971684 6.463440 1.301527 8.865655 6.189021 17 C 6.463268 8.097409 2.300812 7.744389 7.715803 18 C 5.740633 7.617312 1.376348 6.843749 7.044921 19 C 8.882222 11.095539 6.465074 1.159408 9.992585 20 C 6.220230 8.288885 2.455740 5.377792 7.515562 21 C 7.228583 9.254326 3.729591 4.819511 8.481787 22 C 7.971405 10.079567 4.867788 3.501338 9.180528 23 C 7.830515 10.036556 5.070831 2.586425 9.011434 24 C 6.910862 9.155616 4.228671 3.501590 8.108474 25 C 6.047253 8.245347 2.849240 4.820646 7.316189 26 C 3.621642 4.165734 4.410021 11.310546 4.258822 27 C 4.001069 4.543247 5.167539 11.524644 4.470203 28 C 4.963464 4.962369 6.510222 12.849002 5.124909 29 C 5.550897 5.068467 7.178686 13.908863 5.573310 30 C 5.280563 4.723185 6.658416 13.740167 5.399232 31 C 4.366812 4.258921 5.336342 12.503173 4.762309 32 H 2.094521 2.144691 6.882819 10.891487 1.077437 33 H 3.224369 2.146985 6.088945 12.467914 3.140519 34 H 3.497002 5.416932 1.961618 8.143545 4.744207 35 H 5.063487 5.866852 3.314896 10.914437 6.006014 36 H 7.350827 8.954499 3.340548 7.705669 8.581783 37 H 7.624290 9.511530 4.075870 5.620152 8.857446 38 H 8.840921 10.899191 5.825713 3.483120 10.017881 39 H 7.088713 9.347366 4.861809 3.484106 8.220983 40 H 5.505124 7.690779 2.492030 5.632028 6.768387 41 H 3.954668 4.918595 4.919574 10.749652 4.542478 42 H 6.462272 5.754301 8.247162 14.916727 6.339119 43 H 6.035822 5.192044 7.413523 14.629947 6.057741 44 H 3.283721 3.899770 3.763654 10.633841 4.107066 45 H 2.618285 4.195339 2.695613 8.930943 3.814376 46 H 5.622657 7.074597 2.924670 9.531977 6.711085 47 H 6.652011 7.841443 3.442848 10.486288 7.718280 48 H 5.880062 6.795566 4.132836 11.228187 6.761233 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439168 1.547847 0.000000 14 C 4.696058 2.528905 1.560222 0.000000 15 C 5.866771 3.896899 2.549975 1.529058 0.000000 16 C 5.365714 2.892101 2.503824 1.499645 2.477762 17 C 7.054254 4.644505 4.772265 3.903892 4.682955 18 C 6.703038 4.263512 4.238445 3.656525 4.326037 19 C 10.730347 8.836005 8.881281 8.881461 9.192133 20 C 7.544387 5.242680 5.249884 4.912730 5.438210 21 C 8.531241 6.309909 6.508888 6.131036 6.725172 22 C 9.485345 7.381085 7.567879 7.321316 7.829445 23 C 9.563948 7.548649 7.585123 7.508341 7.869327 24 C 8.698352 6.686853 6.541517 6.558263 6.809030 25 C 7.652563 5.486683 5.287323 5.200096 5.508833 26 C 3.289518 2.527678 1.516853 2.516186 3.004279 27 C 4.022416 3.635817 2.525820 3.555064 3.568025 28 C 4.602952 4.770994 3.793498 4.696200 4.572141 29 C 4.614751 5.106149 4.334252 5.072556 5.081153 30 C 3.982060 4.384028 3.832056 4.406774 4.702420 31 C 3.266272 3.081948 2.546910 3.134034 3.707947 32 H 3.123128 4.454047 5.119055 6.635892 7.563713 33 H 1.077244 2.824391 3.702193 4.709052 5.898030 34 H 4.704338 2.636348 1.919524 2.479705 3.009579 35 H 4.634528 2.753616 2.157486 1.089612 2.153875 36 H 7.918903 5.584718 5.822014 4.936899 5.688627 37 H 8.707431 6.489350 6.815448 6.306801 7.009187 38 H 10.311635 8.253837 8.534827 8.253659 8.805336 39 H 9.001777 7.131134 6.870163 7.025389 7.144809 40 H 7.110109 4.980014 4.552565 4.566418 4.737512 41 H 4.530861 3.894654 2.722372 3.780400 3.654376 42 H 5.438135 6.153151 5.413603 6.115846 6.037410 43 H 4.437515 5.042201 4.676269 5.095360 5.453646 44 H 2.639335 1.086296 2.183238 2.663894 4.134570 45 H 3.272495 1.087351 2.157227 2.846415 4.213054 46 H 6.183511 4.174980 2.772046 2.157853 1.088361 47 H 6.752565 4.686186 3.498521 2.163478 1.088354 48 H 5.818321 4.236233 2.805392 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715940 6.598199 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714137 3.015061 2.496367 3.708435 1.398893 22 C 5.964672 4.392389 3.763910 2.446757 2.417182 23 C 6.305755 5.195479 4.257333 1.427017 2.791368 24 C 5.521170 4.938339 3.753447 2.446555 2.417678 25 C 4.140534 3.761287 2.479085 3.709155 1.398279 26 C 3.835225 6.192017 5.722830 10.258403 6.734905 27 C 4.828151 7.187978 6.530395 10.534601 7.363238 28 C 6.071599 8.466956 7.874996 11.877495 8.739435 29 C 6.522905 8.911626 8.507899 12.899063 9.517994 30 C 5.829130 8.135025 7.910538 12.682442 9.047152 31 C 4.500065 6.781971 6.560210 11.426548 7.714734 32 H 7.059084 8.501064 7.732389 10.104217 8.038265 33 H 5.474205 7.182832 7.017729 11.440511 8.010856 34 H 2.470609 4.214455 3.203808 7.088412 3.803003 35 H 2.117625 4.259868 4.326762 9.774129 5.691203 36 H 3.478433 1.076107 2.207416 6.598727 2.934284 37 H 4.825376 2.718520 2.721964 4.570572 2.155799 38 H 6.851485 5.050290 4.634634 2.667511 3.396655 39 H 6.157527 5.876036 4.619403 2.667716 3.397220 40 H 3.756287 4.032605 2.677012 4.580307 2.144386 41 H 4.848021 7.102755 6.268858 9.801713 6.920725 42 H 7.580101 9.971388 9.579909 13.921390 10.586451 43 H 6.474546 8.684551 8.601583 13.555190 9.809009 44 H 3.044650 4.662581 4.599625 9.535493 5.744048 45 H 2.631690 3.929787 3.455140 7.854380 4.314491 46 H 2.745164 4.782453 4.140537 8.473163 5.014456 47 H 2.699101 4.526518 4.395808 9.382178 5.560861 48 H 3.427872 5.713626 5.374998 10.150587 6.475085 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421629 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015568 9.053938 8.999724 7.885244 6.674628 27 C 8.706756 9.619124 9.369614 8.139325 7.047016 28 C 10.083741 11.000612 10.733173 9.484542 8.413111 29 C 10.820437 11.834064 11.694416 10.505345 9.356619 30 C 10.279610 11.387092 11.407790 10.316691 9.085831 31 C 8.923612 10.050477 10.126586 9.085123 7.826125 32 H 8.965357 9.529023 9.243454 8.345547 7.704761 33 H 8.978258 10.028600 10.214820 9.380485 8.252730 34 H 5.149423 6.027778 5.844305 4.703565 3.518119 35 H 6.802450 8.064191 8.377853 7.511512 6.139678 36 H 2.909867 4.235156 5.267307 5.289008 4.294267 37 H 1.080595 2.125993 3.378670 3.863240 3.393426 38 H 2.140088 1.080150 2.152042 3.399719 3.862673 39 H 3.863039 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286578 9.087283 8.705635 7.418927 6.424045 42 H 11.895001 12.899968 12.734557 11.526078 10.397064 43 H 10.990445 12.148138 12.253608 11.212474 9.951779 44 H 6.707927 7.877688 8.206706 7.445620 6.197787 45 H 5.310369 6.355923 6.568145 5.796752 4.630973 46 H 6.362812 7.338530 7.212667 6.061726 4.842020 47 H 6.749255 7.894684 8.044700 7.085045 5.784470 48 H 7.780740 8.868365 8.852780 7.736742 6.467196 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390003 2.373277 2.711019 2.385951 1.380404 32 H 5.139020 5.138053 5.713475 6.260354 6.255896 33 H 3.393460 4.306850 4.736434 4.447881 3.557570 34 H 3.181755 3.591553 4.973209 5.854979 5.614919 35 H 2.709640 3.938197 4.876653 4.949765 4.038842 36 H 7.235002 8.256657 9.528900 9.938489 9.113454 37 H 8.326212 9.154285 10.513635 11.135710 10.472683 38 H 10.034541 10.646557 12.028952 12.830340 12.335227 39 H 8.101294 8.173120 9.470031 10.584976 10.536364 40 H 5.845857 6.097962 7.446170 8.444959 8.270383 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140641 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898799 4.197547 5.176109 5.236884 4.263343 45 H 3.443766 4.433338 5.668863 6.124763 5.451777 46 H 3.360044 3.611773 4.716672 5.485283 5.324359 47 H 3.995972 4.611113 5.522659 5.913015 5.448153 48 H 2.664147 3.038905 3.795324 4.214934 3.949905 31 32 33 34 35 31 C 0.000000 32 H 5.718144 0.000000 33 H 2.931723 4.152732 0.000000 34 H 4.416220 5.387798 5.245916 0.000000 35 H 2.804193 7.004718 4.399329 3.488920 0.000000 36 H 7.763601 9.348454 8.016965 5.250821 5.199752 37 H 9.098601 9.414081 9.050791 5.696953 6.828780 38 H 10.984067 10.350259 10.832972 7.057774 8.936616 39 H 9.377546 8.349927 9.752977 4.964087 8.038099 40 H 7.067432 7.169655 7.724796 2.691295 5.585028 41 H 3.358316 5.064817 5.006091 3.154310 4.414027 42 H 3.376734 6.943994 5.221643 6.904317 5.947108 43 H 2.129375 6.934659 3.784790 6.532454 4.530395 44 H 2.971873 5.153341 2.541456 3.533677 2.451238 45 H 4.131009 4.682113 3.705326 2.395312 3.255532 46 H 4.353273 7.438464 6.391723 2.553102 3.054028 47 H 4.500957 8.579764 6.691612 3.837542 2.508617 48 H 3.199582 7.595485 5.774716 3.652755 2.478191 36 37 38 39 40 36 H 0.000000 37 H 2.263694 0.000000 38 H 4.686246 2.449369 0.000000 39 H 6.303977 4.943485 4.291451 0.000000 40 H 4.768685 4.285772 4.942300 2.466036 0.000000 41 H 8.176009 8.844888 10.138414 7.348747 5.422997 42 H 10.993691 12.213717 13.901017 11.567000 9.466481 43 H 9.610218 11.098947 13.062592 11.485905 9.182579 44 H 5.522613 6.719341 8.685097 7.983263 5.777326 45 H 4.826429 5.502919 7.206481 6.318607 4.272358 46 H 5.800069 6.802256 8.358610 6.287296 3.970774 47 H 5.429686 6.936711 8.818384 7.499636 5.132943 48 H 6.718211 8.072453 9.857071 7.990522 5.625100 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657504 6.246349 4.715467 0.000000 45 H 4.478289 7.181647 6.118511 1.767101 0.000000 46 H 3.371589 6.436955 6.187937 4.651610 4.331815 47 H 4.720293 6.816464 6.074751 4.766779 4.906351 48 H 3.315855 5.104036 4.705320 4.427657 4.776919 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389121 0.0704132 0.0657428 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6405739409 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6007220990 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= 0.000000 -0.000003 0.000004 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1665. Iteration 1 A*A^-1 deviation from orthogonality is 3.89D-15 for 2240 260. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1665. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2545 484. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000120 0.000005662 0.000002192 2 9 0.000002892 0.000004275 0.000001989 3 9 -0.000002715 -0.000002388 -0.000001261 4 8 -0.000001072 -0.000001326 -0.000000616 5 7 0.000004681 -0.000001293 0.000000085 6 7 0.000004548 -0.000003669 -0.000000812 7 7 0.000007380 -0.000003084 -0.000000325 8 7 -0.000001465 0.000001249 0.000000309 9 7 -0.000003668 -0.000007415 -0.000003340 10 6 0.000006201 -0.000004652 -0.000001031 11 6 0.000006426 -0.000000919 0.000000460 12 6 0.000003135 0.000000575 0.000000604 13 6 0.000000241 0.000000803 0.000000300 14 6 -0.000001116 0.000003160 0.000001081 15 6 -0.000004022 0.000003375 0.000000806 16 6 -0.000000907 0.000003137 0.000001092 17 6 -0.000000243 0.000004016 0.000001524 18 6 -0.000001088 0.000001674 0.000000516 19 6 -0.000003038 -0.000005977 -0.000002504 20 6 -0.000001625 -0.000000245 -0.000000285 21 6 -0.000000866 -0.000000025 -0.000000175 22 6 -0.000001485 -0.000001821 -0.000000861 23 6 -0.000002735 -0.000003939 -0.000001901 24 6 -0.000003425 -0.000004198 -0.000002165 25 6 -0.000002952 -0.000002336 -0.000001264 26 6 0.000000151 0.000000868 0.000000332 27 6 -0.000001277 -0.000000829 -0.000000457 28 6 -0.000001340 -0.000000724 -0.000000452 29 6 -0.000000063 0.000001040 0.000000391 30 6 0.000001359 0.000002727 0.000001243 31 6 0.000001465 0.000002583 0.000001182 32 1 0.000006544 -0.000006655 -0.000001752 33 1 0.000006823 0.000000877 0.000001174 34 1 -0.000001312 -0.000001181 -0.000000621 35 1 -0.000000110 0.000004727 0.000001815 36 1 0.000000123 0.000004817 0.000001870 37 1 0.000000167 0.000001560 0.000000619 38 1 -0.000000776 -0.000001709 -0.000000738 39 1 -0.000004405 -0.000005847 -0.000002779 40 1 -0.000003504 -0.000002531 -0.000001388 41 1 -0.000002274 -0.000002240 -0.000001141 42 1 -0.000000171 0.000001061 0.000000386 43 1 0.000002412 0.000004147 0.000001888 44 1 0.000004068 0.000002329 0.000001404 45 1 0.000003122 0.000000074 0.000000404 46 1 -0.000005028 0.000001761 0.000000057 47 1 -0.000004968 0.000005020 0.000001319 48 1 -0.000004208 0.000003485 0.000000827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007415 RMS 0.000002782 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 0.000000033 Search for a local minimum. Step number 245 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 245 Trust test= 0.00D+00 RLast= 2.10D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 0 -1 0 0 ITU= -1 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-2.72308203D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18302826D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003697 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 -0.00000 0.00000 -0.00000 -0.00000 3.27146 R2 3.23498 0.00000 0.00000 0.00000 0.00000 3.23498 R3 2.56207 -0.00000 0.00000 0.00000 0.00000 2.56207 R4 2.53989 0.00000 0.00000 -0.00000 -0.00000 2.53989 R5 2.65512 0.00000 0.00000 -0.00000 -0.00000 2.65512 R6 1.83791 -0.00000 0.00000 0.00000 0.00000 1.83791 R7 2.54863 -0.00000 0.00000 0.00000 0.00000 2.54863 R8 2.53712 -0.00000 0.00000 0.00000 0.00000 2.53712 R9 2.72579 -0.00000 0.00000 -0.00000 -0.00000 2.72579 R10 2.49241 0.00000 0.00000 -0.00000 -0.00000 2.49241 R11 2.56234 -0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49187 -0.00000 0.00000 -0.00000 -0.00000 2.49187 R13 2.45953 -0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19096 -0.00000 0.00000 -0.00000 -0.00000 2.19096 R16 2.03606 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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 0.000037 0.000004 NO Predicted change in Energy=-1.607877D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902560 8.103164 6.706898 2 9 0 -1.698140 11.030767 3.033312 3 9 0 2.321059 9.169921 -0.074331 4 8 0 1.177346 8.315348 4.492191 5 7 0 1.079664 11.286623 4.980820 6 7 0 2.365384 11.070325 5.325881 7 7 0 2.158751 13.024926 4.211950 8 7 0 -0.480471 7.326286 6.511768 9 7 0 3.576951 4.014942 12.028665 10 6 0 2.968335 12.140035 4.844485 11 6 0 0.977423 12.448240 4.315443 12 6 0 0.046907 10.313784 5.240813 13 6 0 0.063491 9.133610 4.239443 14 6 0 -1.258089 8.319201 4.395838 15 6 0 -1.262396 7.089514 3.487065 16 6 0 -1.427846 7.895335 5.824283 17 6 0 -2.170508 7.374876 8.072265 18 6 0 -0.877182 7.027858 7.795472 19 6 0 2.820676 4.525116 11.313125 20 6 0 0.069114 6.385339 8.712503 21 6 0 -0.209282 6.270932 10.078632 22 6 0 0.686434 5.660010 10.934120 23 6 0 1.889785 5.153198 10.432595 24 6 0 2.181273 5.264686 9.070397 25 6 0 1.275634 5.875350 8.223215 26 6 0 0.192690 9.629689 2.811837 27 6 0 1.221297 9.171734 1.994938 28 6 0 1.317614 9.628086 0.693559 29 6 0 0.423888 10.533469 0.153338 30 6 0 -0.604499 11.000353 0.960157 31 6 0 -0.698085 10.542383 2.259011 32 1 0 4.029000 12.289410 4.960872 33 1 0 0.037739 12.824083 3.946404 34 1 0 0.992102 7.854248 5.328246 35 1 0 -2.085125 8.974985 4.125260 36 1 0 -2.727341 7.232237 8.981990 37 1 0 -1.127414 6.672879 10.482562 38 1 0 0.464623 5.578237 11.988083 39 1 0 3.110520 4.872017 8.683989 40 1 0 1.494773 5.956441 7.169152 41 1 0 1.937716 8.464932 2.381632 42 1 0 0.534352 10.864929 -0.868191 43 1 0 -1.329099 11.713528 0.596339 44 1 0 -0.907565 10.831503 5.209359 45 1 0 0.199087 9.920994 6.243255 46 1 0 -0.411926 6.452173 3.721641 47 1 0 -2.177885 6.517982 3.627582 48 1 0 -1.197572 7.387337 2.442091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849404 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647104 4.215477 4.784507 0.000000 5 N 5.382551 3.402123 5.619257 3.012768 0.000000 6 N 6.201812 4.665797 5.725015 3.113899 1.348677 7 N 7.487681 4.499051 5.767115 4.818901 2.185701 8 N 2.551103 5.225472 7.390824 2.793796 4.523505 9 N 9.328388 12.568404 13.214901 9.002779 10.430049 10 C 7.364259 5.127066 5.782327 4.237922 2.077012 11 C 6.297064 3.288119 5.641175 4.141498 1.342585 12 C 3.966812 2.903845 5.893297 2.414969 1.442428 13 C 3.993446 2.856099 4.868940 1.405029 2.493534 14 C 2.844636 3.066384 5.789338 2.437343 3.822680 15 C 3.752991 3.991145 5.463771 2.909517 5.033117 16 C 1.731179 4.206366 7.104401 2.955995 4.301147 17 C 1.711879 6.243375 9.474355 4.990947 5.951674 18 C 2.538391 6.274984 8.760764 4.097606 5.467046 19 C 8.171609 11.458556 12.308452 7.974430 9.425879 20 C 3.975452 7.546946 9.488604 4.771179 6.242536 21 C 4.688220 8.631875 10.857690 6.108248 7.266789 22 C 6.059644 9.846522 11.669511 6.985003 8.200926 23 C 6.749051 10.107839 11.256801 6.767212 8.246032 24 C 6.283983 9.205647 9.944669 5.592350 7.362194 25 C 4.971888 7.896629 8.988681 4.459125 6.311371 26 C 5.204070 2.363748 3.615427 2.349602 2.869955 27 C 6.352212 3.613493 2.343365 2.640379 3.661735 28 C 7.503033 4.066538 1.344051 4.021513 4.603040 29 C 7.740851 3.611724 2.347415 4.930862 4.929692 30 C 6.833726 2.344130 3.602713 4.781159 4.368533 31 C 5.531112 1.355791 4.055043 3.669335 3.335045 32 H 8.283705 6.172504 6.164540 4.913731 3.115215 33 H 6.209087 2.657629 5.893451 4.682443 2.125889 34 H 4.138964 4.753357 5.717077 0.972583 3.451025 35 H 2.844842 2.359735 6.090076 3.348653 4.011426 36 H 2.442388 7.132661 10.547887 6.047975 6.851328 37 H 4.410499 8.649177 11.383110 6.625268 7.511790 38 H 6.753081 10.704932 12.721965 8.011751 9.059011 39 H 7.106780 9.642798 9.787921 5.758894 7.680170 40 H 4.915143 7.283451 7.967262 3.582084 5.776847 41 H 6.501313 4.497515 2.583741 2.248332 3.931154 42 H 8.764798 4.498138 2.587583 5.970553 5.889492 43 H 7.269762 2.557575 4.499266 5.745221 5.020763 44 H 3.696817 2.323767 6.411104 3.345477 2.051449 45 H 3.624870 3.890348 6.706622 2.569303 2.057693 46 H 4.223836 4.805379 5.409692 2.567286 5.213663 47 H 3.538381 4.576958 6.401363 3.903288 5.931511 48 H 4.648437 3.724875 4.678755 3.271750 5.180287 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850056 6.687986 0.000000 9 N 9.806816 12.012166 7.606828 0.000000 10 C 1.318929 1.355934 6.151933 10.862780 0.000000 11 C 2.201379 1.318640 5.760531 11.720574 2.082932 12 C 2.440272 3.587302 3.289164 9.910175 3.467998 13 C 3.198425 4.419639 2.953943 9.960781 4.224072 14 C 4.643621 5.818286 2.463277 10.008212 5.715130 15 C 5.691123 6.889036 3.133097 10.287429 6.726770 16 C 4.971675 6.463435 1.301527 8.865653 6.189013 17 C 6.463225 8.097381 2.300812 7.744388 7.715764 18 C 5.740614 7.617305 1.376347 6.843749 7.044904 19 C 8.882237 11.095567 6.465072 1.159408 9.992602 20 C 6.220221 8.288888 2.455740 5.377791 7.515555 21 C 7.228535 9.254295 3.729588 4.819511 8.481740 22 C 7.971369 10.079547 4.867786 3.501338 9.180493 23 C 7.830524 10.036576 5.070829 2.586426 9.011445 24 C 6.910914 9.155672 4.228670 3.501590 8.108528 25 C 6.047302 8.245398 2.849240 4.820646 7.316238 26 C 3.621664 4.165734 4.410023 11.310549 4.258838 27 C 4.001095 4.543242 5.167538 11.524638 4.470221 28 C 4.963495 4.962368 6.510220 12.848993 5.124935 29 C 5.550930 5.068474 7.178686 13.908860 5.573340 30 C 5.280592 4.723198 6.658419 13.740173 5.399261 31 C 4.366836 4.258931 5.336346 12.503182 4.762331 32 H 2.094521 2.144691 6.882820 10.891504 1.077437 33 H 3.224369 2.146985 6.088958 12.467956 3.140519 34 H 3.497008 5.416927 1.961617 8.143545 4.744207 35 H 5.063493 5.866857 3.314897 10.914437 6.006020 36 H 7.350775 8.954464 3.340548 7.705668 8.581734 37 H 7.624206 9.511465 4.075866 5.620152 8.857362 38 H 8.840863 10.899151 5.825710 3.483120 10.017822 39 H 7.088803 9.347455 4.861810 3.484106 8.221076 40 H 5.505218 7.690864 2.492031 5.632029 6.768479 41 H 3.954691 4.918583 4.919570 10.749640 4.542489 42 H 6.462306 5.754310 8.247161 14.916723 6.339151 43 H 6.035850 5.192061 7.413526 14.629957 6.057771 44 H 3.283719 3.899773 3.763672 10.633877 4.107066 45 H 2.618277 4.195340 2.695628 8.930979 3.814372 46 H 5.622665 7.074592 2.924651 9.531940 6.711089 47 H 6.652018 7.841442 3.442833 10.486255 7.718285 48 H 5.880076 6.795565 4.132824 11.228157 6.761243 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439160 1.547847 0.000000 14 C 4.696056 2.528904 1.560222 0.000000 15 C 5.866766 3.896899 2.549975 1.529057 0.000000 16 C 5.365712 2.892097 2.503823 1.499645 2.477762 17 C 7.054234 4.644484 4.772256 3.903893 4.682965 18 C 6.703037 4.263511 4.238443 3.656524 4.326032 19 C 10.730379 8.836031 8.881288 8.881457 9.192107 20 C 7.544397 5.242690 5.249885 4.912727 5.438196 21 C 8.531222 6.309895 6.508875 6.131032 6.725167 22 C 9.485338 7.381081 7.567870 7.321311 7.829434 23 C 9.563974 7.548672 7.585128 7.508337 7.869304 24 C 8.698408 6.686899 6.541536 6.558260 6.808997 25 C 7.652614 5.486729 5.287342 5.200094 5.508802 26 C 3.289509 2.527679 1.516853 2.516186 3.004279 27 C 4.022401 3.635818 2.525820 3.555065 3.568026 28 C 4.602939 4.770996 3.793498 4.696200 4.572142 29 C 4.614744 5.106151 4.334252 5.072557 5.081153 30 C 3.982060 4.384030 3.832056 4.406774 4.702420 31 C 3.266272 3.081949 2.546910 3.134034 3.707947 32 H 3.123128 4.454047 5.119062 6.635897 7.563722 33 H 1.077244 2.824390 3.702178 4.709046 5.898018 34 H 4.704334 2.636353 1.919525 2.479702 3.009572 35 H 4.634530 2.753615 2.157487 1.089612 2.153875 36 H 7.918878 5.584692 5.822003 4.936900 5.688640 37 H 8.707382 6.489311 6.815423 6.306795 7.009193 38 H 10.311611 8.253820 8.534812 8.253654 8.805331 39 H 9.001858 7.131200 6.870193 7.025387 7.144767 40 H 7.110188 4.980085 4.552600 4.566416 4.737468 41 H 4.530843 3.894654 2.722372 3.780401 3.654377 42 H 5.438129 6.153153 5.413603 6.115846 6.037410 43 H 4.437520 5.042203 4.676269 5.095360 5.453646 44 H 2.639339 1.086296 2.183238 2.663896 4.134571 45 H 3.272497 1.087351 2.157226 2.846411 4.213051 46 H 6.183504 4.174979 2.772047 2.157853 1.088361 47 H 6.752562 4.686185 3.498521 2.163477 1.088354 48 H 5.818315 4.236232 2.805391 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715939 6.598199 5.684343 0.000000 20 C 3.586473 2.530809 1.466033 4.218384 0.000000 21 C 4.714135 3.015063 2.496367 3.708436 1.398893 22 C 5.964670 4.392391 3.763910 2.446757 2.417182 23 C 6.305754 5.195478 4.257332 1.427018 2.791367 24 C 5.521169 4.938337 3.753446 2.446555 2.417678 25 C 4.140534 3.761284 2.479084 3.709155 1.398279 26 C 3.835224 6.192010 5.722828 10.258405 6.734904 27 C 4.828150 7.187972 6.530391 10.534594 7.363233 28 C 6.071599 8.466952 7.874991 11.877487 8.739430 29 C 6.522904 8.911622 8.507896 12.899060 9.517991 30 C 5.829130 8.135020 7.910537 12.682447 9.047153 31 C 4.500064 6.781966 6.560210 11.426555 7.714737 32 H 7.059075 8.501018 7.732367 10.104228 8.038251 33 H 5.474205 7.182823 7.017736 11.440549 8.010874 34 H 2.470605 4.214444 3.203801 7.088412 3.802998 35 H 2.117625 4.259870 4.326763 9.774130 5.691204 36 H 3.478433 1.076107 2.207416 6.598727 2.934284 37 H 4.825373 2.718525 2.721963 4.570573 2.155799 38 H 6.851483 5.050293 4.634634 2.667511 3.396655 39 H 6.157527 5.876033 4.619402 2.667716 3.397220 40 H 3.756286 4.032600 2.677010 4.580308 2.144386 41 H 4.848020 7.102749 6.268851 9.801701 6.920716 42 H 7.580100 9.971384 9.579906 13.921386 10.586448 43 H 6.474546 8.684546 8.601584 13.555199 9.809012 44 H 3.044652 4.662567 4.599632 9.535526 5.744066 45 H 2.631681 3.929756 3.455136 7.854414 4.314503 46 H 2.745162 4.782461 4.140528 8.473128 5.014437 47 H 2.699103 4.526536 4.395805 9.382148 5.560847 48 H 3.427872 5.713635 5.374994 10.150560 6.475072 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782773 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015556 9.053928 8.999725 7.885257 6.674641 27 C 8.706739 9.619109 9.369608 8.139330 7.047023 28 C 10.083724 11.000596 10.733165 9.484544 8.413116 29 C 10.820424 11.834052 11.694413 10.505351 9.356626 30 C 10.279601 11.387085 11.407793 10.316704 9.085844 31 C 8.923603 10.050471 10.126592 9.085140 7.826142 32 H 8.965298 9.528976 9.243458 8.345600 7.704808 33 H 8.978253 10.028605 10.214853 9.380539 8.252781 34 H 5.149406 6.027764 5.844303 4.703578 3.518135 35 H 6.802450 8.064190 8.377854 7.511514 6.139680 36 H 2.909872 4.235159 5.267306 5.289004 4.294263 37 H 1.080595 2.125994 3.378671 3.863240 3.393426 38 H 2.140089 1.080150 2.152043 3.399720 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136478 1.079651 41 H 8.286558 9.087263 8.705624 7.418927 6.424047 42 H 11.894988 12.899956 12.734553 11.526083 10.397070 43 H 10.990438 12.148134 12.253615 11.212490 9.951794 44 H 6.707923 7.877694 8.206736 7.445669 6.197834 45 H 5.310352 6.355919 6.568174 5.796809 4.631029 46 H 6.362802 7.338513 7.212636 6.061682 4.841978 47 H 6.749257 7.894677 8.044673 7.085001 5.784428 48 H 7.780734 8.868353 8.852756 7.736709 6.467166 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390003 2.373277 2.711019 2.385951 1.380404 32 H 5.139041 5.138080 5.713512 6.260395 6.255933 33 H 3.393435 4.306818 4.736399 4.447849 3.557545 34 H 3.181755 3.591551 4.973207 5.854978 5.614919 35 H 2.709641 3.938198 4.876653 4.949766 4.038842 36 H 7.234994 8.256651 9.528895 9.938484 9.113449 37 H 8.326189 9.154260 10.513611 11.135689 10.472663 38 H 10.034525 10.646535 12.028930 12.830322 12.335214 39 H 8.101317 8.173134 9.470041 10.584991 10.536386 40 H 5.845885 6.097982 7.446186 8.444977 8.270406 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898797 4.197545 5.176107 5.236882 4.263341 45 H 3.443767 4.433340 5.668865 6.124765 5.451779 46 H 3.360046 3.611776 4.716674 5.485284 5.324361 47 H 3.995972 4.611113 5.522659 5.913014 5.448151 48 H 2.664147 3.038905 3.795324 4.214934 3.949905 31 32 33 34 35 31 C 0.000000 32 H 5.718172 0.000000 33 H 2.931703 4.152732 0.000000 34 H 4.416221 5.387799 5.245908 0.000000 35 H 2.804194 7.004725 4.399328 3.488918 0.000000 36 H 7.763594 9.348397 8.016953 5.250809 5.199753 37 H 9.098581 9.413984 9.050760 5.696925 6.828777 38 H 10.984056 10.350184 10.832965 7.057754 8.936616 39 H 9.377572 8.350025 9.753053 4.964112 8.038101 40 H 7.067459 7.169749 7.724867 2.691335 5.585030 41 H 3.358316 5.064838 5.006058 3.154308 4.414028 42 H 3.376734 6.944040 5.221612 6.904315 5.947109 43 H 2.129375 6.934697 3.784774 6.532455 4.530395 44 H 2.971872 5.153340 2.541462 3.533683 2.451239 45 H 4.131010 4.682107 3.705332 2.395320 3.255528 46 H 4.353274 7.438471 6.391709 2.553094 3.054028 47 H 4.500956 8.579771 6.691603 3.837536 2.508616 48 H 3.199582 7.595500 5.774699 3.652747 2.478192 36 37 38 39 40 36 H 0.000000 37 H 2.263707 0.000000 38 H 4.686252 2.449371 0.000000 39 H 6.303972 4.943486 4.291451 0.000000 40 H 4.768677 4.285771 4.942301 2.466038 0.000000 41 H 8.176003 8.844860 10.138388 7.348756 5.423014 42 H 10.993687 12.213696 13.900999 11.567012 9.466497 43 H 9.610213 11.098929 13.062583 11.485929 9.182602 44 H 5.522594 6.719313 8.685091 7.983328 5.777391 45 H 4.826393 5.502871 7.206462 6.318686 4.272443 46 H 5.800079 6.802257 8.358599 6.287242 3.970716 47 H 5.429709 6.936731 8.818387 7.499578 5.132881 48 H 6.718223 8.072456 9.857063 7.990480 5.625059 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517424 0.000000 44 H 4.657502 6.246348 4.715465 0.000000 45 H 4.478290 7.181649 6.118512 1.767102 0.000000 46 H 3.371593 6.436957 6.187938 4.651612 4.331812 47 H 4.720294 6.816463 6.074749 4.766780 4.906347 48 H 3.315855 5.104035 4.705319 4.427657 4.776916 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389121 0.0704131 0.0657429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6404964096 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6006445693 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1665. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2384 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1665. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3378 1020. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000073 0.000005652 0.000002173 2 9 0.000002885 0.000004240 0.000002013 3 9 -0.000002695 -0.000002408 -0.000001265 4 8 -0.000001043 -0.000001327 -0.000000710 5 7 0.000004716 -0.000001232 0.000000193 6 7 0.000004538 -0.000003730 -0.000000983 7 7 0.000007433 -0.000002992 -0.000000160 8 7 -0.000001506 0.000001248 0.000000317 9 7 -0.000003601 -0.000007425 -0.000003288 10 6 0.000006230 -0.000004656 -0.000001059 11 6 0.000006353 -0.000001052 0.000000355 12 6 0.000003128 0.000000613 0.000000622 13 6 0.000000228 0.000000744 0.000000323 14 6 -0.000001123 0.000003201 0.000001058 15 6 -0.000004027 0.000003351 0.000000786 16 6 -0.000000821 0.000003164 0.000001103 17 6 -0.000000238 0.000003945 0.000001475 18 6 -0.000001068 0.000001745 0.000000561 19 6 -0.000003250 -0.000005874 -0.000002680 20 6 -0.000001622 -0.000000249 -0.000000332 21 6 -0.000000850 -0.000000064 -0.000000129 22 6 -0.000001379 -0.000001905 -0.000000880 23 6 -0.000002675 -0.000003962 -0.000001878 24 6 -0.000003391 -0.000004202 -0.000001999 25 6 -0.000002950 -0.000002320 -0.000001250 26 6 0.000000119 0.000000893 0.000000388 27 6 -0.000001271 -0.000000832 -0.000000475 28 6 -0.000001371 -0.000000686 -0.000000437 29 6 -0.000000053 0.000001013 0.000000393 30 6 0.000001385 0.000002727 0.000001223 31 6 0.000001481 0.000002618 0.000001216 32 1 0.000006547 -0.000006665 -0.000001761 33 1 0.000006809 0.000000904 0.000001178 34 1 -0.000001305 -0.000001202 -0.000000566 35 1 -0.000000127 0.000004745 0.000001808 36 1 0.000000107 0.000004835 0.000001851 37 1 0.000000141 0.000001522 0.000000619 38 1 -0.000000792 -0.000001720 -0.000000772 39 1 -0.000004419 -0.000005804 -0.000002777 40 1 -0.000003486 -0.000002505 -0.000001397 41 1 -0.000002269 -0.000002264 -0.000001150 42 1 -0.000000180 0.000001062 0.000000396 43 1 0.000002418 0.000004149 0.000001891 44 1 0.000004046 0.000002335 0.000001379 45 1 0.000003089 0.000000088 0.000000410 46 1 -0.000005022 0.000001765 0.000000062 47 1 -0.000004969 0.000005015 0.000001318 48 1 -0.000004224 0.000003500 0.000000838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007433 RMS 0.000002781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000120 RMS 0.000000029 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= 3.64D-12 DEPred=-1.61D-11 R=-2.26D-01 Trust test=-2.26D-01 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 0 -1 0 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-2.14283705D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18302830D-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 3.27146 -0.00000 0.00000 0.00000 0.00000 3.27146 R2 3.23498 0.00000 0.00000 -0.00000 -0.00000 3.23498 R3 2.56207 -0.00000 0.00000 -0.00000 -0.00000 2.56207 R4 2.53989 0.00000 0.00000 0.00000 0.00000 2.53989 R5 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R6 1.83791 0.00000 0.00000 -0.00000 -0.00000 1.83791 R7 2.54863 -0.00000 0.00000 -0.00000 -0.00000 2.54863 R8 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R9 2.72579 -0.00000 0.00000 0.00000 0.00000 2.72579 R10 2.49241 0.00000 0.00000 0.00000 0.00000 2.49241 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49187 0.00000 0.00000 0.00000 0.00000 2.49187 R13 2.45953 -0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60092 -0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19096 0.00000 0.00000 0.00000 0.00000 2.19096 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92501 -0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05480 -0.00000 0.00000 -0.00000 -0.00000 2.05480 R21 2.94839 -0.00000 0.00000 -0.00000 -0.00000 2.94839 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 -0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05907 0.00000 0.00000 0.00000 0.00000 2.05907 R26 2.05670 -0.00000 0.00000 -0.00000 -0.00000 2.05670 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58397 -0.00000 0.00000 0.00000 0.00000 2.58397 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69667 -0.00000 0.00000 -0.00000 -0.00000 2.69667 R33 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R34 2.64236 -0.00000 0.00000 -0.00000 -0.00000 2.64236 R35 2.60987 -0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64087 -0.00000 0.00000 -0.00000 -0.00000 2.64087 R40 2.61221 0.00000 0.00000 0.00000 0.00000 2.61221 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62874 -0.00000 0.00000 -0.00000 -0.00000 2.62874 R44 2.62672 -0.00000 0.00000 -0.00000 -0.00000 2.62672 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 -0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85433 0.00000 0.00000 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0.00000 -0.00917 D103 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D104 3.13875 0.00000 0.00000 0.00000 0.00000 3.13876 D105 0.02865 -0.00000 0.00000 -0.00000 -0.00000 0.02865 D106 -3.13394 0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11940 -0.00000 0.00000 -0.00000 -0.00000 -3.11940 D108 0.00120 0.00000 0.00000 0.00000 0.00000 0.00120 D109 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D110 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D111 0.00109 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D112 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D113 -3.13827 -0.00000 0.00000 0.00000 0.00000 -3.13827 D114 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D115 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D117 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D118 3.13423 0.00000 0.00000 -0.00000 -0.00000 3.13423 D119 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12265 0.00000 0.00000 0.00000 0.00000 3.12265 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 0.00000 0.00000 0.00000 0.00000 -0.01617 D124 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 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=-1.223399D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902573 8.103134 6.706887 2 9 0 -1.698129 11.030780 3.033327 3 9 0 2.321040 9.169915 -0.074343 4 8 0 1.177341 8.315331 4.492180 5 7 0 1.079683 11.286609 4.980817 6 7 0 2.365407 11.070295 5.325852 7 7 0 2.158772 13.024912 4.211950 8 7 0 -0.480472 7.326292 6.511771 9 7 0 3.576961 4.014986 12.028684 10 6 0 2.968359 12.140007 4.844460 11 6 0 0.977441 12.448235 4.315455 12 6 0 0.046922 10.313775 5.240815 13 6 0 0.063491 9.133604 4.239441 14 6 0 -1.258094 8.319205 4.395839 15 6 0 -1.262416 7.089523 3.487060 16 6 0 -1.427850 7.895333 5.824282 17 6 0 -2.170522 7.374846 8.072255 18 6 0 -0.877188 7.027849 7.795469 19 6 0 2.820683 4.525150 11.313141 20 6 0 0.069110 6.385340 8.712504 21 6 0 -0.209308 6.270893 10.078626 22 6 0 0.686411 5.659982 10.934118 23 6 0 1.889788 5.153220 10.432605 24 6 0 2.181298 5.264746 9.070415 25 6 0 1.275656 5.875399 8.223229 26 6 0 0.192688 9.629688 2.811837 27 6 0 1.221287 9.171728 1.994932 28 6 0 1.317603 9.628086 0.693554 29 6 0 0.423881 10.533478 0.153342 30 6 0 -0.604498 11.000367 0.960167 31 6 0 -0.698082 10.542392 2.259020 32 1 0 4.029027 12.289371 4.960831 33 1 0 0.037754 12.824090 3.946437 34 1 0 0.992100 7.854236 5.328239 35 1 0 -2.085126 8.974998 4.125268 36 1 0 -2.727360 7.232194 8.981974 37 1 0 -1.127461 6.672800 10.482547 38 1 0 0.464582 5.578179 11.988075 39 1 0 3.110565 4.872116 8.684017 40 1 0 1.494814 5.956519 7.169173 41 1 0 1.937702 8.464918 2.381618 42 1 0 0.534344 10.864942 -0.868187 43 1 0 -1.329094 11.713550 0.596356 44 1 0 -0.907547 10.831500 5.209369 45 1 0 0.199107 9.920982 6.243256 46 1 0 -0.411948 6.452175 3.721626 47 1 0 -2.177908 6.517996 3.627580 48 1 0 -1.197597 7.387351 2.442087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849417 0.000000 3 F 8.626080 5.410560 0.000000 4 O 4.647113 4.215477 4.784506 0.000000 5 N 5.382583 3.402117 5.619253 3.012772 0.000000 6 N 6.201848 4.665786 5.724991 3.113894 1.348677 7 N 7.487712 4.499044 5.767118 4.818909 2.185701 8 N 2.551103 5.225466 7.390827 2.793795 4.523496 9 N 9.328389 12.568389 13.214912 9.002779 10.430021 10 C 7.364294 5.127055 5.782309 4.237923 2.077012 11 C 6.297092 3.288116 5.641185 4.141508 1.342585 12 C 3.966841 2.903843 5.893296 2.414970 1.442428 13 C 3.993457 2.856098 4.868940 1.405029 2.493534 14 C 2.844634 3.066383 5.789338 2.437343 3.822680 15 C 3.752974 3.991144 5.463770 2.909516 5.033117 16 C 1.731180 4.206365 7.104401 2.955996 4.301151 17 C 1.711879 6.243381 9.474358 4.990955 5.951698 18 C 2.538391 6.274982 8.760768 4.097611 5.467051 19 C 8.171609 11.458542 12.308464 7.974431 9.425854 20 C 3.975452 7.546940 9.488611 4.771182 6.242530 21 C 4.688219 8.631879 10.857705 6.108264 7.266812 22 C 6.059643 9.846522 11.669527 6.985016 8.200938 23 C 6.749052 10.107828 11.256811 6.767214 8.246013 24 C 6.283984 9.205625 9.944671 5.592337 7.362146 25 C 4.971890 7.896609 8.988680 4.459110 6.311326 26 C 5.204077 2.363748 3.615427 2.349602 2.869951 27 C 6.352216 3.613493 2.343365 2.640378 3.661732 28 C 7.503036 4.066538 1.344051 4.021512 4.603035 29 C 7.740855 3.611725 2.347415 4.930862 4.929685 30 C 6.833733 2.344130 3.602713 4.781159 4.368526 31 C 5.531120 1.355791 4.055043 3.669335 3.335039 32 H 8.283742 6.172491 6.164511 4.913730 3.115215 33 H 6.209110 2.657634 5.893476 4.682457 2.125890 34 H 4.138973 4.753355 5.717079 0.972583 3.451022 35 H 2.844842 2.359734 6.090076 3.348652 4.011424 36 H 2.442387 7.132669 10.547890 6.047985 6.851358 37 H 4.410497 8.649193 11.383132 6.625294 7.511841 38 H 6.753079 10.704938 12.721986 8.011770 9.059039 39 H 7.106782 9.642768 9.787916 5.758870 7.680097 40 H 4.915148 7.283422 7.967251 3.582049 5.776772 41 H 6.501316 4.497515 2.583741 2.248332 3.931154 42 H 8.764801 4.498138 2.587584 5.970552 5.889486 43 H 7.269769 2.557575 4.499266 5.745220 5.020755 44 H 3.696847 2.323767 6.411104 3.345478 2.051449 45 H 3.624906 3.890347 6.706620 2.569304 2.057694 46 H 4.223821 4.805376 5.409688 2.567284 5.213662 47 H 3.538352 4.576958 6.401363 3.903286 5.931510 48 H 4.648420 3.724872 4.678757 3.271752 5.180286 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850050 6.687978 0.000000 9 N 9.806794 12.012134 7.606829 0.000000 10 C 1.318929 1.355934 6.151927 10.862755 0.000000 11 C 2.201379 1.318640 5.760522 11.720541 2.082932 12 C 2.440272 3.587302 3.289153 9.910151 3.467998 13 C 3.198418 4.419642 2.953939 9.960774 4.224069 14 C 4.643617 5.818287 2.463278 10.008216 5.715128 15 C 5.691116 6.889037 3.133109 10.287453 6.726766 16 C 4.971681 6.463439 1.301527 8.865655 6.189019 17 C 6.463260 8.097406 2.300812 7.744389 7.715797 18 C 5.740627 7.617311 1.376348 6.843749 7.044916 19 C 8.882219 11.095539 6.465073 1.159408 9.992581 20 C 6.220225 8.288884 2.455740 5.377792 7.515557 21 C 7.228573 9.254321 3.729591 4.819511 8.481777 22 C 7.971396 10.079563 4.867788 3.501339 9.180520 23 C 7.830512 10.036555 5.070830 2.586426 9.011430 24 C 6.910864 9.155619 4.228671 3.501590 8.108475 25 C 6.047255 8.245350 2.849240 4.820646 7.316190 26 C 3.621647 4.165735 4.410021 11.310546 4.258827 27 C 4.001075 4.543245 5.167539 11.524642 4.470207 28 C 4.963472 4.962369 6.510221 12.848999 5.124916 29 C 5.550907 5.068470 7.178685 13.908861 5.573320 30 C 5.280571 4.723191 6.658416 13.740168 5.399242 31 C 4.366819 4.258926 5.336342 12.503174 4.762317 32 H 2.094521 2.144691 6.882816 10.891481 1.077437 33 H 3.224369 2.146985 6.088948 12.467920 3.140519 34 H 3.497000 5.416928 1.961617 8.143544 4.744204 35 H 5.063488 5.866855 3.314896 10.914437 6.006016 36 H 7.350818 8.954496 3.340548 7.705670 8.581775 37 H 7.624276 9.511522 4.075870 5.620152 8.857433 38 H 8.840910 10.899185 5.825713 3.483120 10.017870 39 H 7.088720 9.347373 4.861809 3.484106 8.220989 40 H 5.505131 7.690786 2.492029 5.632028 6.768393 41 H 3.954673 4.918591 4.919573 10.749649 4.542480 42 H 6.462282 5.754305 8.247161 14.916726 6.339129 43 H 6.035831 5.192052 7.413523 14.629949 6.057752 44 H 3.283720 3.899771 3.763659 10.633849 4.107066 45 H 2.618283 4.195339 2.695616 8.930950 3.814375 46 H 5.622658 7.074595 2.924668 9.531973 6.711085 47 H 6.652012 7.841444 3.442846 10.486283 7.718281 48 H 5.880066 6.795566 4.132835 11.228183 6.761237 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439166 1.547847 0.000000 14 C 4.696058 2.528905 1.560222 0.000000 15 C 5.866770 3.896899 2.549975 1.529058 0.000000 16 C 5.365715 2.892101 2.503824 1.499645 2.477762 17 C 7.054253 4.644504 4.772264 3.903892 4.682956 18 C 6.703038 4.263513 4.238445 3.656525 4.326037 19 C 10.730350 8.836010 8.881282 8.881460 9.192129 20 C 7.544389 5.242683 5.249884 4.912729 5.438208 21 C 8.531240 6.309909 6.508887 6.131036 6.725171 22 C 9.485345 7.381086 7.567878 7.321315 7.829443 23 C 9.563950 7.548654 7.585124 7.508340 7.869324 24 C 8.698358 6.686860 6.541519 6.558262 6.809026 25 C 7.652568 5.486690 5.287325 5.200096 5.508829 26 C 3.289516 2.527678 1.516853 2.516186 3.004279 27 C 4.022411 3.635817 2.525820 3.555064 3.568025 28 C 4.602947 4.770994 3.793498 4.696200 4.572141 29 C 4.614749 5.106149 4.334252 5.072556 5.081152 30 C 3.982061 4.384028 3.832056 4.406773 4.702419 31 C 3.266273 3.081948 2.546909 3.134034 3.707946 32 H 3.123128 4.454047 5.119057 6.635893 7.563715 33 H 1.077244 2.824390 3.702189 4.709052 5.898028 34 H 4.704335 2.636349 1.919525 2.479705 3.009579 35 H 4.634529 2.753615 2.157486 1.089612 2.153875 36 H 7.918903 5.584716 5.822012 4.936899 5.688628 37 H 8.707427 6.489347 6.815446 6.306801 7.009188 38 H 10.311633 8.253837 8.534825 8.253659 8.805336 39 H 9.001785 7.131143 6.870167 7.025388 7.144804 40 H 7.110116 4.980024 4.552568 4.566417 4.737506 41 H 4.530854 3.894654 2.722372 3.780400 3.654376 42 H 5.438134 6.153151 5.413603 6.115846 6.037409 43 H 4.437518 5.042201 4.676269 5.095359 5.453645 44 H 2.639336 1.086296 2.183238 2.663895 4.134570 45 H 3.272495 1.087351 2.157227 2.846413 4.213054 46 H 6.183508 4.174980 2.772045 2.157853 1.088361 47 H 6.752565 4.686186 3.498521 2.163478 1.088354 48 H 5.818320 4.236233 2.805392 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715940 6.598199 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714137 3.015061 2.496367 3.708436 1.398893 22 C 5.964672 4.392389 3.763910 2.446757 2.417182 23 C 6.305755 5.195479 4.257333 1.427017 2.791368 24 C 5.521170 4.938339 3.753447 2.446555 2.417678 25 C 4.140534 3.761287 2.479084 3.709155 1.398279 26 C 3.835225 6.192016 5.722830 10.258403 6.734904 27 C 4.828150 7.187977 6.530394 10.534599 7.363237 28 C 6.071599 8.466955 7.874995 11.877493 8.739434 29 C 6.522905 8.911626 8.507898 12.899061 9.517993 30 C 5.829130 8.135024 7.910538 12.682443 9.047152 31 C 4.500064 6.781971 6.560211 11.426549 7.714735 32 H 7.059081 8.501055 7.732382 10.104210 8.038257 33 H 5.474207 7.182835 7.017733 11.440517 8.010861 34 H 2.470608 4.214453 3.203807 7.088412 3.803001 35 H 2.117625 4.259869 4.326762 9.774130 5.691203 36 H 3.478433 1.076107 2.207416 6.598728 2.934284 37 H 4.825376 2.718521 2.721964 4.570572 2.155799 38 H 6.851485 5.050291 4.634634 2.667511 3.396655 39 H 6.157527 5.876036 4.619403 2.667716 3.397221 40 H 3.756287 4.032604 2.677011 4.580308 2.144386 41 H 4.848020 7.102753 6.268856 9.801710 6.920723 42 H 7.580100 9.971387 9.579908 13.921388 10.586450 43 H 6.474546 8.684551 8.601584 13.555192 9.809009 44 H 3.044653 4.662583 4.599630 9.535501 5.744054 45 H 2.631687 3.929782 3.455140 7.854387 4.314493 46 H 2.745164 4.782455 4.140537 8.473159 5.014454 47 H 2.699101 4.526519 4.395807 9.382174 5.560858 48 H 3.427872 5.713626 5.374998 10.150584 6.475084 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421629 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015567 9.053937 8.999723 7.885245 6.674629 27 C 8.706753 9.619122 9.369612 8.139324 7.047016 28 C 10.083738 11.000609 10.733170 9.484541 8.413111 29 C 10.820435 11.834062 11.694414 10.505344 9.356618 30 C 10.279610 11.387091 11.407790 10.316692 9.085832 31 C 8.923611 10.050476 10.126586 9.085124 7.826127 32 H 8.965343 9.529010 9.243447 8.345546 7.704760 33 H 8.978261 10.028603 10.214826 9.380491 8.252737 34 H 5.149420 6.027775 5.844304 4.703566 3.518120 35 H 6.802450 8.064191 8.377853 7.511512 6.139678 36 H 2.909868 4.235156 5.267307 5.289008 4.294267 37 H 1.080595 2.125993 3.378670 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399719 3.862673 39 H 3.863039 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286575 9.087279 8.705632 7.418925 6.424043 42 H 11.894999 12.899966 12.734555 11.526078 10.397063 43 H 10.990444 12.148138 12.253609 11.212475 9.951780 44 H 6.707930 7.877693 8.206714 7.445629 6.197795 45 H 5.310368 6.355924 6.568151 5.796762 4.630982 46 H 6.362811 7.338529 7.212664 6.061721 4.842015 47 H 6.749254 7.894682 8.044696 7.085038 5.784464 48 H 7.780740 8.868364 8.852778 7.736738 6.467193 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390002 2.373276 2.711019 2.385951 1.380404 32 H 5.139026 5.138060 5.713485 6.260367 6.255909 33 H 3.393453 4.306840 4.736423 4.447872 3.557564 34 H 3.181755 3.591552 4.973208 5.854979 5.614919 35 H 2.709641 3.938198 4.876654 4.949766 4.038842 36 H 7.235001 8.256656 9.528900 9.938488 9.113454 37 H 8.326210 9.154282 10.513632 11.135708 10.472681 38 H 10.034540 10.646554 12.028948 12.830338 12.335226 39 H 8.101296 8.173120 9.470030 10.584976 10.536366 40 H 5.845860 6.097963 7.446170 8.444959 8.270384 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898797 4.197545 5.176107 5.236882 4.263340 45 H 3.443766 4.433339 5.668863 6.124764 5.451777 46 H 3.360043 3.611772 4.716670 5.485281 5.324357 47 H 3.995972 4.611113 5.522659 5.913015 5.448152 48 H 2.664147 3.038906 3.795325 4.214934 3.949903 31 32 33 34 35 31 C 0.000000 32 H 5.718153 0.000000 33 H 2.931719 4.152732 0.000000 34 H 4.416221 5.387795 5.245913 0.000000 35 H 2.804193 7.004720 4.399331 3.488920 0.000000 36 H 7.763601 9.348444 8.016969 5.250819 5.199752 37 H 9.098600 9.414064 9.050792 5.696949 6.828780 38 H 10.984067 10.350243 10.832976 7.057771 8.936617 39 H 9.377548 8.349931 9.752986 4.964089 8.038099 40 H 7.067434 7.169660 7.724803 2.691299 5.585028 41 H 3.358316 5.064822 5.006081 3.154310 4.414028 42 H 3.376734 6.944009 5.221634 6.904316 5.947109 43 H 2.129375 6.934672 3.784788 6.532454 4.530395 44 H 2.971872 5.153341 2.541458 3.533679 2.451238 45 H 4.131009 4.682112 3.705327 2.395314 3.255530 46 H 4.353271 7.438464 6.391719 2.553103 3.054028 47 H 4.500957 8.579765 6.691611 3.837542 2.508617 48 H 3.199580 7.595490 5.774712 3.652756 2.478190 36 37 38 39 40 36 H 0.000000 37 H 2.263696 0.000000 38 H 4.686247 2.449370 0.000000 39 H 6.303977 4.943485 4.291451 0.000000 40 H 4.768684 4.285771 4.942301 2.466036 0.000000 41 H 8.176008 8.844884 10.138410 7.348746 5.422997 42 H 10.993691 12.213714 13.901014 11.566999 9.466481 43 H 9.610218 11.098946 13.062592 11.485907 9.182580 44 H 5.522614 6.719342 8.685101 7.983274 5.777336 45 H 4.826424 5.502914 7.206481 6.318620 4.272370 46 H 5.800071 6.802257 8.358609 6.287290 3.970767 47 H 5.429687 6.936712 8.818383 7.499628 5.132935 48 H 6.718212 8.072454 9.857070 7.990517 5.625095 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657502 6.246347 4.715464 0.000000 45 H 4.478290 7.181647 6.118511 1.767101 0.000000 46 H 3.371589 6.436953 6.187935 4.651611 4.331816 47 H 4.720294 6.816463 6.074750 4.766780 4.906350 48 H 3.315857 5.104035 4.705317 4.427656 4.776918 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389121 0.0704132 0.0657428 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6405406831 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6006888432 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= 0.000004 -0.000013 0.000015 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2380 611. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1665. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3007 1519. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000282 0.000005634 0.000002160 2 9 0.000002913 0.000004295 0.000001952 3 9 -0.000002660 -0.000002407 -0.000001310 4 8 -0.000001113 -0.000001336 -0.000000562 5 7 0.000004635 -0.000001183 -0.000000082 6 7 0.000004607 -0.000003711 -0.000000677 7 7 0.000007272 -0.000003152 -0.000000390 8 7 -0.000001424 0.000001314 0.000000092 9 7 -0.000003592 -0.000007483 -0.000003256 10 6 0.000006240 -0.000004636 -0.000001040 11 6 0.000006394 -0.000000880 0.000000553 12 6 0.000003101 0.000000499 0.000000586 13 6 0.000000268 0.000000907 0.000000244 14 6 -0.000001126 0.000003122 0.000001187 15 6 -0.000004019 0.000003387 0.000000812 16 6 -0.000001070 0.000003187 0.000000984 17 6 -0.000000309 0.000004069 0.000001519 18 6 -0.000001211 0.000001601 0.000000741 19 6 -0.000003426 -0.000005694 -0.000002903 20 6 -0.000001608 -0.000000239 -0.000000293 21 6 -0.000000824 -0.000000070 -0.000000014 22 6 -0.000001220 -0.000001917 -0.000000969 23 6 -0.000002651 -0.000004009 -0.000001762 24 6 -0.000003478 -0.000004245 -0.000001892 25 6 -0.000002785 -0.000002429 -0.000001247 26 6 0.000000151 0.000000900 0.000000256 27 6 -0.000001357 -0.000000805 -0.000000357 28 6 -0.000001348 -0.000000756 -0.000000390 29 6 -0.000000060 0.000001075 0.000000324 30 6 0.000001291 0.000002741 0.000001332 31 6 0.000001560 0.000002465 0.000001225 32 1 0.000006559 -0.000006655 -0.000001741 33 1 0.000006878 0.000000848 0.000001191 34 1 -0.000001296 -0.000001149 -0.000000667 35 1 -0.000000082 0.000004689 0.000001831 36 1 0.000000129 0.000004810 0.000001903 37 1 0.000000136 0.000001600 0.000000611 38 1 -0.000000795 -0.000001675 -0.000000799 39 1 -0.000004462 -0.000005828 -0.000002801 40 1 -0.000003516 -0.000002530 -0.000001440 41 1 -0.000002275 -0.000002222 -0.000001162 42 1 -0.000000167 0.000001067 0.000000364 43 1 0.000002402 0.000004157 0.000001874 44 1 0.000004121 0.000002307 0.000001419 45 1 0.000003139 0.000000086 0.000000398 46 1 -0.000005042 0.000001763 0.000000046 47 1 -0.000004957 0.000005019 0.000001312 48 1 -0.000004205 0.000003467 0.000000838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007483 RMS 0.000002783 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 0.000000064 Search for a local minimum. Step number 247 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 247 DE= -1.82D-11 DEPred=-1.22D-11 R= 1.49D+00 Trust test= 1.49D+00 RLast= 9.14D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 0 -1 ITU= 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-9.02342771D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18302827D-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 3.27146 -0.00000 0.00000 -0.00000 -0.00000 3.27145 R2 3.23498 0.00000 0.00000 0.00000 0.00000 3.23498 R3 2.56207 -0.00000 0.00000 0.00000 0.00000 2.56207 R4 2.53989 0.00000 0.00000 0.00000 0.00000 2.53989 R5 2.65512 -0.00000 0.00000 -0.00000 -0.00000 2.65512 R6 1.83791 -0.00000 0.00000 0.00000 0.00000 1.83792 R7 2.54863 0.00000 0.00000 0.00000 0.00000 2.54863 R8 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R9 2.72579 -0.00000 0.00000 -0.00000 -0.00000 2.72579 R10 2.49241 0.00000 0.00000 0.00000 0.00000 2.49241 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49187 -0.00000 0.00000 -0.00000 -0.00000 2.49187 R13 2.45953 -0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60092 0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19096 0.00000 0.00000 -0.00000 -0.00000 2.19096 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92501 -0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05480 -0.00000 0.00000 0.00000 0.00000 2.05480 R21 2.94839 0.00000 0.00000 0.00000 0.00000 2.94839 R22 2.86644 -0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 -0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05907 -0.00000 0.00000 -0.00000 -0.00000 2.05907 R26 2.05670 -0.00000 0.00000 -0.00000 -0.00000 2.05670 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58397 0.00000 0.00000 -0.00000 -0.00000 2.58397 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69667 -0.00000 0.00000 -0.00000 -0.00000 2.69667 R33 2.64352 0.00000 0.00000 -0.00000 -0.00000 2.64352 R34 2.64236 0.00000 0.00000 0.00000 0.00000 2.64236 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64087 -0.00000 0.00000 0.00000 0.00000 2.64087 R40 2.61221 -0.00000 0.00000 -0.00000 -0.00000 2.61221 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62874 -0.00000 0.00000 -0.00000 -0.00000 2.62874 R44 2.62672 -0.00000 0.00000 -0.00000 -0.00000 2.62672 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85433 0.00000 0.00000 0.00000 0.00000 1.85433 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12737 0.00000 0.00000 0.00000 0.00000 2.12737 A5 2.23743 -0.00000 0.00000 -0.00000 -0.00000 2.23743 A6 1.78478 -0.00000 0.00000 -0.00000 -0.00000 1.78478 A7 1.78531 0.00000 0.00000 0.00000 0.00000 1.78531 A8 1.95806 0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01154 -0.00000 0.00000 0.00000 0.00000 2.01154 A10 2.12122 0.00000 0.00000 0.00000 0.00000 2.12122 A11 2.15040 0.00000 0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13894 -0.00000 0.00000 -0.00000 -0.00000 2.13894 A14 2.21680 -0.00000 0.00000 0.00000 0.00000 2.21680 A15 1.97138 0.00000 0.00000 0.00000 0.00000 1.97138 A16 1.87805 -0.00000 0.00000 0.00000 0.00000 1.87805 A17 1.88557 -0.00000 0.00000 -0.00000 -0.00000 1.88557 A18 1.93271 -0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89845 0.00000 0.00000 0.00000 0.00000 1.89846 A21 1.91363 0.00000 0.00000 -0.00000 -0.00000 1.91363 A22 1.92781 0.00000 0.00000 0.00000 0.00000 1.92782 A23 1.86737 -0.00000 0.00000 0.00000 0.00000 1.86737 A24 1.90082 -0.00000 0.00000 -0.00000 -0.00000 1.90082 A25 1.93953 0.00000 0.00000 0.00000 0.00000 1.93953 A26 1.91474 0.00000 0.00000 0.00000 0.00000 1.91474 A27 1.94185 0.00000 0.00000 -0.00000 -0.00000 1.94185 A28 1.91654 -0.00000 0.00000 -0.00000 -0.00000 1.91654 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87955 A30 1.91611 0.00000 0.00000 0.00000 0.00000 1.91611 A31 1.91165 -0.00000 0.00000 0.00000 0.00000 1.91165 A32 1.89729 0.00000 0.00000 0.00000 0.00000 1.89729 A33 1.91840 0.00000 0.00000 0.00000 0.00000 1.91840 A34 1.92619 0.00000 0.00000 -0.00000 -0.00000 1.92619 A35 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A36 1.89860 -0.00000 0.00000 -0.00000 -0.00000 1.89860 A37 1.89715 -0.00000 0.00000 -0.00000 -0.00000 1.89715 A38 1.89412 -0.00000 0.00000 0.00000 0.00000 1.89412 A39 1.98586 -0.00000 0.00000 0.00000 0.00000 1.98586 A40 2.15092 0.00000 0.00000 0.00001 0.00001 2.15092 A41 2.14637 -0.00000 0.00000 -0.00000 -0.00000 2.14637 A42 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A43 2.10526 0.00000 0.00000 0.00000 0.00000 2.10526 A44 2.24839 -0.00000 0.00000 -0.00000 -0.00000 2.24838 A45 1.98930 -0.00000 0.00000 0.00000 0.00000 1.98931 A46 2.08563 -0.00000 0.00000 -0.00000 -0.00000 2.08563 A47 2.20822 0.00000 0.00000 0.00000 0.00000 2.20822 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.09200 0.00000 0.00000 -0.00000 -0.00000 2.09200 A50 2.07558 -0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 -0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09869 -0.00000 0.00000 -0.00000 -0.00000 2.09869 A53 2.07607 0.00000 0.00000 0.00000 0.00000 2.07607 A54 2.08995 0.00000 0.00000 -0.00000 -0.00000 2.08995 A55 2.09985 -0.00000 0.00000 -0.00000 -0.00000 2.09985 A56 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09498 -0.00000 0.00000 -0.00000 -0.00000 2.09498 A59 2.09444 0.00000 0.00000 0.00000 0.00000 2.09444 A60 2.08976 0.00000 0.00000 -0.00000 -0.00000 2.08976 A61 2.09333 0.00000 0.00000 -0.00000 -0.00000 2.09333 A62 2.10009 -0.00000 0.00000 0.00000 0.00000 2.10009 A63 2.10828 -0.00000 0.00000 -0.00000 -0.00000 2.10828 A64 2.08217 0.00000 0.00000 -0.00000 -0.00000 2.08216 A65 2.09272 0.00000 0.00000 0.00000 0.00000 2.09272 A66 2.10367 0.00000 0.00000 -0.00000 -0.00000 2.10367 A67 2.13468 -0.00000 0.00000 0.00000 0.00000 2.13468 A68 2.04482 0.00000 0.00000 -0.00000 -0.00000 2.04482 A69 2.08939 0.00000 0.00000 0.00000 0.00000 2.08939 A70 2.09042 0.00000 0.00000 -0.00000 -0.00000 2.09042 A71 2.10338 -0.00000 0.00000 -0.00000 -0.00000 2.10338 A72 2.06839 0.00000 0.00000 0.00000 0.00000 2.06839 A73 2.07459 -0.00000 0.00000 -0.00000 -0.00000 2.07459 A74 2.14020 -0.00000 0.00000 0.00000 0.00000 2.14020 A75 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 A76 2.09992 0.00000 0.00000 -0.00000 -0.00000 2.09992 A77 2.12063 0.00000 0.00000 0.00000 0.00000 2.12063 A78 2.07782 -0.00000 0.00000 0.00000 0.00000 2.07782 A79 2.12174 -0.00000 0.00000 0.00000 0.00000 2.12174 A80 2.08362 0.00000 0.00000 -0.00000 -0.00000 2.08362 A81 2.07383 0.00000 0.00000 0.00000 0.00000 2.07383 A82 2.05767 -0.00000 0.00000 -0.00000 -0.00000 2.05767 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 A85 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D1 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D2 3.13292 0.00000 0.00000 0.00002 0.00002 3.13293 D3 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D4 -3.12095 -0.00000 0.00000 0.00001 0.00001 -3.12094 D5 1.24344 -0.00000 0.00000 0.00002 0.00002 1.24346 D6 -0.85140 0.00000 0.00000 0.00002 0.00002 -0.85138 D7 -2.93464 -0.00000 0.00000 0.00002 0.00002 -2.93462 D8 0.00645 -0.00000 0.00000 -0.00000 -0.00000 0.00644 D9 3.07608 -0.00000 0.00000 0.00000 0.00000 3.07608 D10 -0.00818 0.00000 0.00000 0.00000 0.00000 -0.00818 D11 -3.13728 0.00000 0.00000 0.00000 0.00000 -3.13728 D12 -3.07202 0.00000 0.00000 0.00000 0.00000 -3.07202 D13 0.08207 -0.00000 0.00000 -0.00000 -0.00000 0.08207 D14 -1.34769 -0.00000 0.00000 -0.00003 -0.00003 -1.34772 D15 2.79691 -0.00000 0.00000 -0.00003 -0.00003 2.79688 D16 0.74992 -0.00000 0.00000 -0.00003 -0.00003 0.74989 D17 1.70770 -0.00000 0.00000 -0.00002 -0.00002 1.70768 D18 -0.43089 -0.00000 0.00000 -0.00003 -0.00003 -0.43091 D19 -2.47788 0.00000 0.00000 -0.00003 -0.00003 -2.47790 D20 -0.00287 -0.00000 0.00000 0.00000 0.00000 -0.00287 D21 3.13049 0.00000 0.00000 0.00000 0.00000 3.13049 D22 -0.00180 0.00000 0.00000 0.00000 0.00000 -0.00180 D23 -3.13501 0.00000 0.00000 0.00000 0.00000 -3.13501 D24 0.00589 -0.00000 0.00000 -0.00000 -0.00000 0.00589 D25 3.13429 -0.00000 0.00000 0.00000 0.00000 3.13429 D26 -0.00628 -0.00000 0.00000 0.00000 0.00000 -0.00627 D27 -3.13868 -0.00000 0.00000 -0.00001 -0.00001 -3.13870 D28 0.01062 -0.00000 0.00000 -0.00000 -0.00000 0.01062 D29 -3.13839 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0.00000 -0.00000 -0.00000 -0.00298 D121 3.12265 -0.00000 0.00000 -0.00000 -0.00000 3.12265 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13695 -0.00000 0.00000 0.00000 0.00000 -3.13695 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000383 0.000006 NO RMS Displacement 0.000065 0.000004 NO Predicted change in Energy=-4.956730D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902546 8.103195 6.706908 2 9 0 -1.698151 11.030753 3.033297 3 9 0 2.321080 9.169929 -0.074319 4 8 0 1.177351 8.315364 4.492201 5 7 0 1.079644 11.286636 4.980824 6 7 0 2.365361 11.070352 5.325908 7 7 0 2.158729 13.024940 4.211953 8 7 0 -0.480471 7.326279 6.511765 9 7 0 3.576941 4.014899 12.028645 10 6 0 2.968310 12.140063 4.844511 11 6 0 0.977405 12.448246 4.315434 12 6 0 0.046891 10.313792 5.240810 13 6 0 0.063490 9.133615 4.239444 14 6 0 -1.258084 8.319196 4.395836 15 6 0 -1.262376 7.089504 3.487070 16 6 0 -1.427843 7.895337 5.824283 17 6 0 -2.170495 7.374907 8.072276 18 6 0 -0.877176 7.027867 7.795474 19 6 0 2.820669 4.525083 11.313109 20 6 0 0.069117 6.385340 8.712502 21 6 0 -0.209255 6.270974 10.078639 22 6 0 0.686458 5.660041 10.934123 23 6 0 1.889782 5.153176 10.432584 24 6 0 2.181246 5.264623 9.070377 25 6 0 1.275610 5.875298 8.223200 26 6 0 0.192692 9.629690 2.811837 27 6 0 1.221307 9.171741 1.994945 28 6 0 1.317627 9.628089 0.693564 29 6 0 0.423895 10.533462 0.153336 30 6 0 -0.604499 11.000339 0.960148 31 6 0 -0.698088 10.542374 2.259003 32 1 0 4.028972 12.289448 4.960913 33 1 0 0.037723 12.824076 3.946375 34 1 0 0.992104 7.854258 5.328253 35 1 0 -2.085124 8.974972 4.125252 36 1 0 -2.727323 7.232281 8.982005 37 1 0 -1.127364 6.672963 10.482578 38 1 0 0.464667 5.578300 11.988092 39 1 0 3.110471 4.871913 8.683960 40 1 0 1.494730 5.956358 7.169131 41 1 0 1.937731 8.464947 2.381645 42 1 0 0.534362 10.864919 -0.868194 43 1 0 -1.329105 11.713507 0.596323 44 1 0 -0.907584 10.831504 5.209348 45 1 0 0.199067 9.921006 6.243255 46 1 0 -0.411903 6.452170 3.721654 47 1 0 -2.177862 6.517966 3.627584 48 1 0 -1.197547 7.387322 2.442095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849389 0.000000 3 F 8.626078 5.410560 0.000000 4 O 4.647096 4.215477 4.784507 0.000000 5 N 5.382518 3.402129 5.619260 3.012766 0.000000 6 N 6.201775 4.665807 5.725035 3.113903 1.348677 7 N 7.487648 4.499059 5.767113 4.818895 2.185700 8 N 2.551103 5.225477 7.390822 2.793797 4.523513 9 N 9.328387 12.568417 13.214888 9.002779 10.430074 10 C 7.364223 5.127077 5.782343 4.237922 2.077012 11 C 6.297034 3.288124 5.641166 4.141490 1.342585 12 C 3.966781 2.903846 5.893298 2.414968 1.442428 13 C 3.993434 2.856099 4.868940 1.405029 2.493534 14 C 2.844637 3.066384 5.789339 2.437344 3.822680 15 C 3.753009 3.991146 5.463773 2.909517 5.033118 16 C 1.731179 4.206364 7.104401 2.955994 4.301142 17 C 1.711880 6.243366 9.474353 4.990938 5.951647 18 C 2.538391 6.274984 8.760760 4.097602 5.467039 19 C 8.171607 11.458567 12.308441 7.974429 9.425901 20 C 3.975452 7.546951 9.488598 4.771175 6.242539 21 C 4.688221 8.631868 10.857674 6.108232 7.266764 22 C 6.059645 9.846520 11.669494 6.984989 8.200911 23 C 6.749050 10.107849 11.256791 6.767210 8.246050 24 C 6.283981 9.205667 9.944669 5.592363 7.362243 25 C 4.971886 7.896649 8.988683 4.459140 6.311417 26 C 5.204061 2.363748 3.615427 2.349602 2.869958 27 C 6.352208 3.613493 2.343365 2.640379 3.661737 28 C 7.503030 4.066538 1.344051 4.021513 4.603043 29 C 7.740847 3.611724 2.347415 4.930863 4.929697 30 C 6.833719 2.344130 3.602713 4.781159 4.368540 31 C 5.531101 1.355791 4.055043 3.669335 3.335051 32 H 8.283668 6.172516 6.164565 4.913734 3.115215 33 H 6.209061 2.657627 5.893428 4.682431 2.125889 34 H 4.138956 4.753358 5.717075 0.972583 3.451028 35 H 2.844841 2.359735 6.090077 3.348653 4.011427 36 H 2.442389 7.132651 10.547884 6.047965 6.851295 37 H 4.410501 8.649158 11.383088 6.625241 7.511736 38 H 6.753083 10.704923 12.721943 8.011730 9.058979 39 H 7.106777 9.642828 9.787928 5.758919 7.680244 40 H 4.915139 7.283481 7.967275 3.582121 5.776924 41 H 6.501310 4.497515 2.583741 2.248333 3.931154 42 H 8.764795 4.498138 2.587584 5.970553 5.889498 43 H 7.269753 2.557574 4.499266 5.745220 5.020770 44 H 3.696786 2.323767 6.411103 3.345477 2.051449 45 H 3.624833 3.890348 6.706623 2.569302 2.057692 46 H 4.223852 4.805381 5.409697 2.567287 5.213663 47 H 3.538411 4.576958 6.401365 3.903289 5.931511 48 H 4.648454 3.724877 4.678757 3.271749 5.180289 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850062 6.687993 0.000000 9 N 9.806836 12.012196 7.606825 0.000000 10 C 1.318929 1.355934 6.151939 10.862804 0.000000 11 C 2.201380 1.318640 5.760540 11.720605 2.082932 12 C 2.440272 3.587302 3.289175 9.910197 3.467998 13 C 3.198431 4.419637 2.953947 9.960786 4.224076 14 C 4.643624 5.818286 2.463275 10.008207 5.715133 15 C 5.691129 6.889036 3.133085 10.287405 6.726775 16 C 4.971669 6.463431 1.301527 8.865651 6.189008 17 C 6.463191 8.097354 2.300812 7.744387 7.715730 18 C 5.740599 7.617298 1.376347 6.843747 7.044891 19 C 8.882254 11.095592 6.465070 1.159408 9.992622 20 C 6.220216 8.288891 2.455739 5.377790 7.515552 21 C 7.228494 9.254265 3.729586 4.819510 8.481700 22 C 7.971339 10.079528 4.867783 3.501338 9.180463 23 C 7.830535 10.036595 5.070827 2.586425 9.011458 24 C 6.910965 9.155726 4.228670 3.501589 8.108582 25 C 6.047350 8.245446 2.849241 4.820646 7.316287 26 C 3.621678 4.165735 4.410025 11.310551 4.258849 27 C 4.001112 4.543239 5.167537 11.524633 4.470233 28 C 4.963515 4.962369 6.510219 12.848987 5.124951 29 C 5.550950 5.068479 7.178686 13.908858 5.573359 30 C 5.280609 4.723206 6.658420 13.740177 5.399279 31 C 4.366851 4.258938 5.336348 12.503188 4.762346 32 H 2.094521 2.144691 6.882824 10.891526 1.077437 33 H 3.224369 2.146985 6.088968 12.467989 3.140519 34 H 3.497013 5.416926 1.961617 8.143545 4.744209 35 H 5.063497 5.866860 3.314898 10.914437 6.006024 36 H 7.350732 8.954429 3.340548 7.705667 8.581691 37 H 7.624133 9.511402 4.075862 5.620152 8.857287 38 H 8.840812 10.899112 5.825708 3.483119 10.017770 39 H 7.088889 9.347540 4.861811 3.484105 8.221167 40 H 5.505307 7.690946 2.492033 5.632029 6.768568 41 H 3.954705 4.918577 4.919569 10.749630 4.542497 42 H 6.462327 5.754316 8.247161 14.916720 6.339172 43 H 6.035867 5.192073 7.413528 14.629963 6.057790 44 H 3.283718 3.899774 3.763685 10.633903 4.107066 45 H 2.618272 4.195339 2.695641 8.931006 3.814369 46 H 5.622671 7.074592 2.924635 9.531908 6.711094 47 H 6.652023 7.841443 3.442820 10.486227 7.718289 48 H 5.880085 6.795566 4.132813 11.228131 6.761251 11 12 13 14 15 11 C 0.000000 12 C 2.505608 0.000000 13 C 3.439156 1.547846 0.000000 14 C 4.696055 2.528904 1.560223 0.000000 15 C 5.866764 3.896898 2.549976 1.529057 0.000000 16 C 5.365708 2.892093 2.503821 1.499645 2.477763 17 C 7.054212 4.644463 4.772247 3.903893 4.682974 18 C 6.703033 4.263508 4.238440 3.656523 4.326029 19 C 10.730406 8.836052 8.881292 8.881452 9.192084 20 C 7.544404 5.242697 5.249885 4.912725 5.438185 21 C 8.531201 6.309879 6.508863 6.131028 6.725164 22 C 9.485327 7.381073 7.567861 7.321307 7.829426 23 C 9.563995 7.548689 7.585131 7.508333 7.869284 24 C 8.698458 6.686939 6.541552 6.558257 6.808968 25 C 7.652660 5.486768 5.287360 5.200092 5.508775 26 C 3.289504 2.527679 1.516853 2.516187 3.004281 27 C 4.022393 3.635818 2.525820 3.555066 3.568028 28 C 4.602931 4.770996 3.793498 4.696201 4.572144 29 C 4.614740 5.106152 4.334252 5.072557 5.081155 30 C 3.982060 4.384031 3.832056 4.406774 4.702421 31 C 3.266272 3.081950 2.546910 3.134034 3.707948 32 H 3.123128 4.454047 5.119067 6.635901 7.563729 33 H 1.077243 2.824389 3.702169 4.709042 5.898011 34 H 4.704333 2.636357 1.919527 2.479700 3.009565 35 H 4.634531 2.753615 2.157487 1.089612 2.153875 36 H 7.918850 5.584667 5.821992 4.936901 5.688652 37 H 8.707332 6.489271 6.815400 6.306790 7.009199 38 H 10.311583 8.253801 8.534797 8.253649 8.805328 39 H 9.001934 7.131258 6.870219 7.025385 7.144730 40 H 7.110262 4.980149 4.552634 4.566415 4.737428 41 H 4.530832 3.894654 2.722372 3.780402 3.654379 42 H 5.438126 6.153154 5.413603 6.115847 6.037412 43 H 4.437523 5.042204 4.676269 5.095359 5.453647 44 H 2.639341 1.086296 2.183238 2.663896 4.134571 45 H 3.272499 1.087351 2.157226 2.846408 4.213048 46 H 6.183500 4.174979 2.772048 2.157853 1.088361 47 H 6.752560 4.686184 3.498522 2.163477 1.088354 48 H 5.818313 4.236232 2.805391 2.165446 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424016 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715937 6.598198 5.684342 0.000000 20 C 3.586473 2.530809 1.466033 4.218383 0.000000 21 C 4.714134 3.015066 2.496367 3.708435 1.398893 22 C 5.964669 4.392393 3.763909 2.446756 2.417181 23 C 6.305752 5.195477 4.257331 1.427017 2.791366 24 C 5.521169 4.938335 3.753445 2.446555 2.417678 25 C 4.140533 3.761282 2.479083 3.709155 1.398279 26 C 3.835223 6.192003 5.722825 10.258406 6.734903 27 C 4.828149 7.187967 6.530387 10.534589 7.363229 28 C 6.071598 8.466948 7.874988 11.877481 8.739425 29 C 6.522904 8.911618 8.507894 12.899058 9.517989 30 C 5.829129 8.135015 7.910535 12.682450 9.047153 31 C 4.500063 6.781959 6.560209 11.426560 7.714738 32 H 7.059069 8.500981 7.732351 10.104244 8.038244 33 H 5.474202 7.182807 7.017737 11.440579 8.010885 34 H 2.470602 4.214436 3.203796 7.088411 3.802995 35 H 2.117625 4.259870 4.326764 9.774130 5.691205 36 H 3.478434 1.076107 2.207416 6.598726 2.934283 37 H 4.825371 2.718530 2.721963 4.570573 2.155798 38 H 6.851481 5.050296 4.634634 2.667510 3.396655 39 H 6.157526 5.876031 4.619402 2.667715 3.397220 40 H 3.756286 4.032595 2.677009 4.580308 2.144386 41 H 4.848019 7.102745 6.268847 9.801692 6.920710 42 H 7.580100 9.971381 9.579904 13.921382 10.586445 43 H 6.474545 8.684540 8.601583 13.555204 9.809013 44 H 3.044650 4.662549 4.599633 9.535550 5.744076 45 H 2.631674 3.929728 3.455131 7.854438 4.314511 46 H 2.745161 4.782468 4.140521 8.473098 5.014420 47 H 2.699105 4.526554 4.395804 9.382122 5.560836 48 H 3.427872 5.713643 5.374990 10.150536 6.475061 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782773 2.421630 1.397490 0.000000 25 C 2.409157 2.782541 2.404172 1.382320 0.000000 26 C 8.015543 9.053918 8.999726 7.885269 6.674655 27 C 8.706725 9.619095 9.369603 8.139336 7.047030 28 C 10.083710 11.000582 10.733159 9.484549 8.413122 29 C 10.820412 11.834041 11.694410 10.505359 9.356635 30 C 10.279591 11.387077 11.407795 10.316716 9.085856 31 C 8.923593 10.050465 10.126596 9.085155 7.826156 32 H 8.965250 9.528938 9.243467 8.345655 7.704858 33 H 8.978241 10.028602 10.214878 9.380587 8.252824 34 H 5.149390 6.027751 5.844302 4.703591 3.518150 35 H 6.802449 8.064190 8.377854 7.511516 6.139682 36 H 2.909877 4.235162 5.267305 5.289001 4.294259 37 H 1.080596 2.125995 3.378671 3.863241 3.393426 38 H 2.140089 1.080150 2.152042 3.399720 3.862674 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862159 3.383976 2.136478 1.079651 41 H 8.286542 9.087247 8.705615 7.418929 6.424052 42 H 11.894976 12.899944 12.734550 11.526090 10.397077 43 H 10.990429 12.148129 12.253619 11.212504 9.951807 44 H 6.707913 7.877693 8.206757 7.445709 6.197872 45 H 5.310332 6.355911 6.568195 5.796857 4.631077 46 H 6.362794 7.338499 7.212608 6.061644 4.841942 47 H 6.749262 7.894674 8.044651 7.084963 5.784392 48 H 7.780730 8.868343 8.852735 7.736680 6.467140 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390002 2.373276 2.711019 2.385951 1.380404 32 H 5.139055 5.138098 5.713536 6.260421 6.255956 33 H 3.393419 4.306797 4.736377 4.447830 3.557530 34 H 3.181755 3.591550 4.973206 5.854977 5.614918 35 H 2.709641 3.938199 4.876654 4.949766 4.038842 36 H 7.234986 8.256645 9.528891 9.938479 9.113443 37 H 8.326166 9.154237 10.513589 11.135668 10.472643 38 H 10.034509 10.646516 12.028910 12.830306 12.335201 39 H 8.101339 8.173149 9.470054 10.585007 10.536407 40 H 5.845911 6.098003 7.446203 8.444995 8.270428 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140641 1.079625 2.158282 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898797 4.197544 5.176106 5.236881 4.263340 45 H 3.443767 4.433340 5.668866 6.124766 5.451780 46 H 3.360049 3.611781 4.716679 5.485289 5.324364 47 H 3.995972 4.611115 5.522661 5.913015 5.448151 48 H 2.664148 3.038906 3.795325 4.214936 3.949906 31 32 33 34 35 31 C 0.000000 32 H 5.718189 0.000000 33 H 2.931690 4.152732 0.000000 34 H 4.416221 5.387803 5.245905 0.000000 35 H 2.804193 7.004731 4.399327 3.488917 0.000000 36 H 7.763586 9.348349 8.016933 5.250800 5.199754 37 H 9.098561 9.413899 9.050722 5.696901 6.828774 38 H 10.984043 10.350121 10.832948 7.057736 8.936614 39 H 9.377596 8.350122 9.753121 4.964134 8.038104 40 H 7.067485 7.169842 7.724932 2.691373 5.585032 41 H 3.358316 5.064852 5.006038 3.154306 4.414028 42 H 3.376734 6.944068 5.221593 6.904315 5.947109 43 H 2.129375 6.934720 3.784763 6.532455 4.530394 44 H 2.971871 5.153340 2.541466 3.533688 2.451240 45 H 4.131011 4.682103 3.705335 2.395325 3.255525 46 H 4.353276 7.438478 6.391702 2.553085 3.054028 47 H 4.500956 8.579777 6.691597 3.837530 2.508616 48 H 3.199583 7.595511 5.774690 3.652740 2.478193 36 37 38 39 40 36 H 0.000000 37 H 2.263719 0.000000 38 H 4.686258 2.449371 0.000000 39 H 6.303967 4.943486 4.291451 0.000000 40 H 4.768671 4.285771 4.942301 2.466039 0.000000 41 H 8.175998 8.844837 10.138366 7.348767 5.423033 42 H 10.993683 12.213675 13.900982 11.567026 9.466513 43 H 9.610206 11.098911 13.062571 11.485952 9.182625 44 H 5.522572 6.719280 8.685079 7.983384 5.777448 45 H 4.826360 5.502823 7.206441 6.318753 4.272519 46 H 5.800089 6.802259 8.358590 6.287194 3.970664 47 H 5.429732 6.936752 8.818392 7.499527 5.132825 48 H 6.718235 8.072460 9.857057 7.990443 5.625023 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517424 0.000000 44 H 4.657501 6.246347 4.715464 0.000000 45 H 4.478291 7.181651 6.118513 1.767102 0.000000 46 H 3.371598 6.436962 6.187941 4.651612 4.331810 47 H 4.720297 6.816464 6.074748 4.766781 4.906344 48 H 3.315855 5.104037 4.705321 4.427658 4.776913 46 47 48 46 H 0.000000 47 H 1.769686 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389122 0.0704129 0.0657430 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6405955888 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6007437467 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= -0.000005 0.000027 -0.000031 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 761. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2403 1380. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 729. Iteration 1 A^-1*A deviation from orthogonality is 3.41D-15 for 1301 829. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 -0.000000024 0.000005662 0.000002186 2 9 0.000002870 0.000004211 0.000002040 3 9 -0.000002726 -0.000002401 -0.000001230 4 8 -0.000000982 -0.000001343 -0.000000783 5 7 0.000004752 -0.000001220 0.000000291 6 7 0.000004514 -0.000003745 -0.000001102 7 7 0.000007499 -0.000002909 -0.000000101 8 7 -0.000001458 0.000001184 0.000000407 9 7 -0.000003634 -0.000007387 -0.000003332 10 6 0.000006193 -0.000004661 -0.000001044 11 6 0.000006359 -0.000001159 0.000000283 12 6 0.000003140 0.000000680 0.000000649 13 6 0.000000184 0.000000651 0.000000378 14 6 -0.000001119 0.000003217 0.000001001 15 6 -0.000004022 0.000003337 0.000000762 16 6 -0.000000757 0.000003172 0.000001219 17 6 -0.000000194 0.000003911 0.000001424 18 6 -0.000001020 0.000001800 0.000000517 19 6 -0.000003016 -0.000006051 -0.000002434 20 6 -0.000001625 -0.000000253 -0.000000371 21 6 -0.000000912 -0.000000017 -0.000000207 22 6 -0.000001552 -0.000001846 -0.000000813 23 6 -0.000002668 -0.000003950 -0.000001938 24 6 -0.000003349 -0.000004173 -0.000002158 25 6 -0.000003054 -0.000002259 -0.000001290 26 6 0.000000150 0.000000852 0.000000440 27 6 -0.000001222 -0.000000852 -0.000000536 28 6 -0.000001346 -0.000000684 -0.000000452 29 6 -0.000000057 0.000000989 0.000000417 30 6 0.000001399 0.000002742 0.000001166 31 6 0.000001392 0.000002732 0.000001217 32 1 0.000006545 -0.000006671 -0.000001767 33 1 0.000006784 0.000000933 0.000001162 34 1 -0.000001326 -0.000001215 -0.000000522 35 1 -0.000000143 0.000004780 0.000001782 36 1 0.000000096 0.000004845 0.000001827 37 1 0.000000163 0.000001487 0.000000608 38 1 -0.000000792 -0.000001737 -0.000000727 39 1 -0.000004391 -0.000005808 -0.000002775 40 1 -0.000003485 -0.000002498 -0.000001370 41 1 -0.000002266 -0.000002276 -0.000001151 42 1 -0.000000183 0.000001062 0.000000403 43 1 0.000002434 0.000004137 0.000001899 44 1 0.000004005 0.000002354 0.000001368 45 1 0.000003065 0.000000075 0.000000426 46 1 -0.000005007 0.000001767 0.000000072 47 1 -0.000004980 0.000005016 0.000001326 48 1 -0.000004233 0.000003519 0.000000830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007499 RMS 0.000002781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000297 RMS 0.000000059 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= 5.32D-11 DEPred=-4.96D-11 R=-1.07D+00 Trust test=-1.07D+00 RLast= 1.82D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 0 ITU= -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-7.37805142D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53288 0.46712 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003037 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27145 0.00000 0.00000 -0.00000 0.00000 3.27145 R2 3.23498 -0.00000 -0.00000 -0.00000 -0.00000 3.23498 R3 2.56207 0.00000 -0.00000 -0.00000 -0.00000 2.56207 R4 2.53989 -0.00000 -0.00000 0.00000 0.00000 2.53989 R5 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R6 1.83792 0.00000 -0.00000 0.00000 0.00000 1.83792 R7 2.54863 -0.00000 -0.00000 -0.00000 -0.00000 2.54863 R8 2.53712 0.00000 0.00000 -0.00000 -0.00000 2.53712 R9 2.72579 0.00000 0.00000 -0.00000 0.00000 2.72579 R10 2.49241 -0.00000 -0.00000 0.00000 0.00000 2.49241 R11 2.56234 -0.00000 -0.00000 -0.00000 -0.00000 2.56234 R12 2.49187 0.00000 0.00000 0.00000 0.00000 2.49187 R13 2.45953 0.00000 -0.00000 0.00000 -0.00000 2.45953 R14 2.60092 -0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19096 -0.00000 0.00000 0.00000 0.00000 2.19096 R16 2.03606 -0.00000 -0.00000 -0.00000 -0.00000 2.03606 R17 2.03570 0.00000 0.00000 -0.00000 0.00000 2.03570 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 -0.00000 0.00000 2.05280 R20 2.05480 0.00000 -0.00000 -0.00000 -0.00000 2.05480 R21 2.94839 -0.00000 -0.00000 -0.00000 -0.00000 2.94839 R22 2.86644 -0.00000 -0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 -0.00000 0.00000 2.83392 R25 2.05907 0.00000 0.00000 -0.00000 0.00000 2.05907 R26 2.05670 0.00000 0.00000 -0.00000 0.00000 2.05670 R27 2.05669 0.00000 0.00000 -0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58397 -0.00000 0.00000 -0.00000 -0.00000 2.58397 R30 2.03355 -0.00000 -0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 -0.00000 0.00000 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2.60859 0.00000 0.00000 -0.00000 0.00000 2.60859 R51 2.04058 -0.00000 -0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 -0.00000 -0.00000 -0.00000 -0.00000 1.56208 A2 1.85433 0.00000 -0.00000 0.00000 -0.00000 1.85433 A3 1.91575 -0.00000 -0.00000 -0.00000 -0.00000 1.91575 A4 2.12737 -0.00000 -0.00000 0.00000 -0.00000 2.12737 A5 2.23743 0.00000 0.00000 0.00000 0.00000 2.23743 A6 1.78478 0.00000 0.00000 0.00000 0.00000 1.78478 A7 1.78531 -0.00000 -0.00000 -0.00000 -0.00000 1.78531 A8 1.95806 -0.00000 0.00000 -0.00000 0.00000 1.95806 A9 2.01154 -0.00000 -0.00000 -0.00000 -0.00000 2.01154 A10 2.12122 -0.00000 -0.00000 -0.00000 -0.00000 2.12122 A11 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A12 1.92736 0.00000 -0.00000 0.00000 0.00000 1.92736 A13 2.13894 0.00000 0.00000 0.00000 0.00000 2.13894 A14 2.21680 -0.00000 -0.00000 -0.00000 -0.00000 2.21680 A15 1.97138 -0.00000 -0.00000 -0.00000 -0.00000 1.97138 A16 1.87805 0.00000 -0.00000 -0.00000 -0.00000 1.87805 A17 1.88557 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-3.006335D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902559 8.103166 6.706898 2 9 0 -1.698141 11.030765 3.033310 3 9 0 2.321062 9.169923 -0.074330 4 8 0 1.177346 8.315349 4.492192 5 7 0 1.079662 11.286623 4.980820 6 7 0 2.365382 11.070325 5.325884 7 7 0 2.158750 13.024926 4.211952 8 7 0 -0.480472 7.326285 6.511768 9 7 0 3.576951 4.014939 12.028662 10 6 0 2.968333 12.140036 4.844489 11 6 0 0.977423 12.448241 4.315443 12 6 0 0.046905 10.313785 5.240812 13 6 0 0.063491 9.133610 4.239443 14 6 0 -1.258089 8.319201 4.395838 15 6 0 -1.262395 7.089513 3.487065 16 6 0 -1.427846 7.895335 5.824283 17 6 0 -2.170508 7.374878 8.072266 18 6 0 -0.877182 7.027859 7.795472 19 6 0 2.820676 4.525114 11.313123 20 6 0 0.069114 6.385340 8.712503 21 6 0 -0.209280 6.270936 10.078633 22 6 0 0.686436 5.660014 10.934120 23 6 0 1.889785 5.153197 10.432594 24 6 0 2.181270 5.264681 9.070395 25 6 0 1.275631 5.875345 8.223213 26 6 0 0.192690 9.629689 2.811837 27 6 0 1.221298 9.171735 1.994939 28 6 0 1.317616 9.628087 0.693560 29 6 0 0.423889 10.533469 0.153338 30 6 0 -0.604499 11.000351 0.960156 31 6 0 -0.698085 10.542382 2.259011 32 1 0 4.028998 12.289411 4.960878 33 1 0 0.037739 12.824082 3.946402 34 1 0 0.992102 7.854249 5.328247 35 1 0 -2.085125 8.974984 4.125260 36 1 0 -2.727341 7.232240 8.981990 37 1 0 -1.127409 6.672887 10.482564 38 1 0 0.464628 5.578243 11.988084 39 1 0 3.110515 4.872008 8.683986 40 1 0 1.494769 5.956433 7.169150 41 1 0 1.937718 8.464934 2.381633 42 1 0 0.534353 10.864928 -0.868191 43 1 0 -1.329100 11.713525 0.596338 44 1 0 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6.243373 9.474355 4.990946 5.951671 18 C 2.538391 6.274983 8.760763 4.097606 5.467044 19 C 8.171608 11.458556 12.308450 7.974429 9.425879 20 C 3.975452 7.546946 9.488604 4.771178 6.242535 21 C 4.688221 8.631874 10.857688 6.108247 7.266786 22 C 6.059644 9.846521 11.669509 6.985001 8.200923 23 C 6.749051 10.107839 11.256799 6.767211 8.246033 24 C 6.283982 9.205648 9.944669 5.592350 7.362198 25 C 4.971888 7.896630 8.988681 4.459125 6.311374 26 C 5.204069 2.363748 3.615427 2.349602 2.869955 27 C 6.352211 3.613493 2.343365 2.640378 3.661735 28 C 7.503033 4.066538 1.344051 4.021512 4.603039 29 C 7.740851 3.611724 2.347415 4.930862 4.929692 30 C 6.833725 2.344130 3.602713 4.781159 4.368534 31 C 5.531110 1.355791 4.055043 3.669335 3.335046 32 H 8.283702 6.172507 6.164541 4.913731 3.115215 33 H 6.209086 2.657632 5.893448 4.682442 2.125889 34 H 4.138964 4.753356 5.717077 0.972583 3.451024 35 H 2.844841 2.359734 6.090077 3.348653 4.011426 36 H 2.442388 7.132660 10.547887 6.047974 6.851325 37 H 4.410500 8.649174 11.383108 6.625265 7.511785 38 H 6.753081 10.704930 12.721962 8.011748 9.059007 39 H 7.106780 9.642800 9.787921 5.758895 7.680175 40 H 4.915143 7.283453 7.967263 3.582087 5.776853 41 H 6.501313 4.497515 2.583741 2.248332 3.931153 42 H 8.764797 4.498138 2.587584 5.970553 5.889493 43 H 7.269760 2.557575 4.499266 5.745220 5.020764 44 H 3.696816 2.323766 6.411103 3.345478 2.051449 45 H 3.624866 3.890347 6.706622 2.569304 2.057693 46 H 4.223838 4.805378 5.409692 2.567285 5.213662 47 H 3.538383 4.576958 6.401365 3.903287 5.931511 48 H 4.648438 3.724873 4.678758 3.271751 5.180288 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850056 6.687986 0.000000 9 N 9.806815 12.012166 7.606827 0.000000 10 C 1.318929 1.355934 6.151933 10.862779 0.000000 11 C 2.201379 1.318640 5.760532 11.720575 2.082932 12 C 2.440272 3.587302 3.289165 9.910176 3.467998 13 C 3.198425 4.419640 2.953943 9.960780 4.224073 14 C 4.643621 5.818287 2.463276 10.008211 5.715131 15 C 5.691123 6.889037 3.133096 10.287427 6.726771 16 C 4.971674 6.463435 1.301527 8.865653 6.189012 17 C 6.463222 8.097379 2.300812 7.744388 7.715761 18 C 5.740611 7.617304 1.376348 6.843748 7.044902 19 C 8.882236 11.095566 6.465071 1.159408 9.992601 20 C 6.220219 8.288887 2.455740 5.377791 7.515553 21 C 7.228529 9.254290 3.729588 4.819511 8.481734 22 C 7.971364 10.079543 4.867785 3.501338 9.180488 23 C 7.830523 10.036576 5.070829 2.586425 9.011443 24 C 6.910917 9.155675 4.228670 3.501589 8.108530 25 C 6.047304 8.245400 2.849240 4.820646 7.316240 26 C 3.621664 4.165736 4.410023 11.310548 4.258840 27 C 4.001095 4.543242 5.167538 11.524636 4.470221 28 C 4.963496 4.962369 6.510220 12.848991 5.124936 29 C 5.550931 5.068476 7.178685 13.908859 5.573343 30 C 5.280593 4.723201 6.658418 13.740172 5.399264 31 C 4.366837 4.258934 5.336345 12.503181 4.762334 32 H 2.094521 2.144691 6.882819 10.891502 1.077437 33 H 3.224369 2.146985 6.088959 12.467957 3.140519 34 H 3.497006 5.416926 1.961617 8.143544 4.744206 35 H 5.063493 5.866858 3.314897 10.914437 6.006021 36 H 7.350771 8.954461 3.340548 7.705669 8.581729 37 H 7.624199 9.511458 4.075865 5.620152 8.857354 38 H 8.840856 10.899145 5.825710 3.483120 10.017815 39 H 7.088809 9.347461 4.861810 3.484106 8.221082 40 H 5.505224 7.690870 2.492031 5.632028 6.768485 41 H 3.954690 4.918583 4.919570 10.749638 4.542489 42 H 6.462307 5.754312 8.247161 14.916722 6.339154 43 H 6.035852 5.192065 7.413526 14.629956 6.057775 44 H 3.283719 3.899772 3.763674 10.633879 4.107066 45 H 2.618277 4.195339 2.695629 8.930981 3.814372 46 H 5.622664 7.074592 2.924651 9.531938 6.711089 47 H 6.652018 7.841444 3.442832 10.486252 7.718285 48 H 5.880077 6.795567 4.132823 11.228156 6.761245 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439160 1.547847 0.000000 14 C 4.696056 2.528904 1.560222 0.000000 15 C 5.866767 3.896899 2.549975 1.529057 0.000000 16 C 5.365712 2.892097 2.503822 1.499645 2.477763 17 C 7.054232 4.644483 4.772255 3.903893 4.682965 18 C 6.703036 4.263511 4.238442 3.656524 4.326032 19 C 10.730380 8.836033 8.881287 8.881456 9.192105 20 C 7.544397 5.242691 5.249885 4.912727 5.438196 21 C 8.531219 6.309894 6.508874 6.131031 6.725167 22 C 9.485335 7.381080 7.567869 7.321311 7.829434 23 C 9.563974 7.548673 7.585127 7.508336 7.869302 24 C 8.698411 6.686903 6.541537 6.558259 6.808995 25 C 7.652617 5.486732 5.287344 5.200093 5.508800 26 C 3.289509 2.527679 1.516853 2.516186 3.004280 27 C 4.022400 3.635817 2.525820 3.555065 3.568027 28 C 4.602938 4.770995 3.793498 4.696201 4.572143 29 C 4.614744 5.106150 4.334252 5.072557 5.081153 30 C 3.982061 4.384030 3.832056 4.406773 4.702419 31 C 3.266273 3.081949 2.546910 3.134034 3.707946 32 H 3.123128 4.454047 5.119063 6.635897 7.563723 33 H 1.077243 2.824390 3.702178 4.709047 5.898018 34 H 4.704333 2.636354 1.919526 2.479703 3.009572 35 H 4.634531 2.753615 2.157487 1.089612 2.153875 36 H 7.918876 5.584690 5.822002 4.936900 5.688641 37 H 8.707377 6.489307 6.815421 6.306795 7.009194 38 H 10.311607 8.253818 8.534810 8.253654 8.805331 39 H 9.001864 7.131205 6.870194 7.025386 7.144764 40 H 7.110194 4.980091 4.552603 4.566416 4.737464 41 H 4.530841 3.894654 2.722372 3.780402 3.654378 42 H 5.438129 6.153153 5.413603 6.115846 6.037410 43 H 4.437522 5.042203 4.676269 5.095359 5.453645 44 H 2.639338 1.086296 2.183238 2.663896 4.134571 45 H 3.272497 1.087351 2.157227 2.846410 4.213051 46 H 6.183503 4.174979 2.772046 2.157853 1.088361 47 H 6.752563 4.686185 3.498521 2.163477 1.088354 48 H 5.818316 4.236232 2.805392 2.165446 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715938 6.598199 5.684343 0.000000 20 C 3.586474 2.530809 1.466033 4.218383 0.000000 21 C 4.714135 3.015064 2.496367 3.708435 1.398893 22 C 5.964670 4.392391 3.763910 2.446757 2.417182 23 C 6.305754 5.195478 4.257332 1.427017 2.791367 24 C 5.521169 4.938337 3.753446 2.446555 2.417678 25 C 4.140534 3.761284 2.479084 3.709155 1.398279 26 C 3.835224 6.192009 5.722827 10.258404 6.734903 27 C 4.828150 7.187972 6.530390 10.534593 7.363232 28 C 6.071598 8.466951 7.874991 11.877485 8.739429 29 C 6.522904 8.911622 8.507896 12.899059 9.517990 30 C 5.829129 8.135019 7.910536 12.682446 9.047152 31 C 4.500063 6.781965 6.560210 11.426555 7.714736 32 H 7.059074 8.501014 7.732364 10.104226 8.038248 33 H 5.474205 7.182822 7.017736 11.440551 8.010874 34 H 2.470605 4.214444 3.203801 7.088411 3.802997 35 H 2.117625 4.259869 4.326763 9.774130 5.691204 36 H 3.478434 1.076107 2.207416 6.598727 2.934284 37 H 4.825374 2.718526 2.721963 4.570572 2.155799 38 H 6.851483 5.050294 4.634634 2.667511 3.396655 39 H 6.157526 5.876033 4.619402 2.667716 3.397220 40 H 3.756286 4.032599 2.677010 4.580308 2.144386 41 H 4.848020 7.102749 6.268851 9.801699 6.920715 42 H 7.580100 9.971384 9.579905 13.921384 10.586447 43 H 6.474545 8.684545 8.601583 13.555198 9.809011 44 H 3.044652 4.662567 4.599633 9.535529 5.744068 45 H 2.631680 3.929753 3.455136 7.854416 4.314503 46 H 2.745163 4.782462 4.140529 8.473126 5.014437 47 H 2.699103 4.526537 4.395805 9.382145 5.560846 48 H 3.427872 5.713635 5.374994 10.150559 6.475072 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782773 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015554 9.053926 8.999724 7.885257 6.674642 27 C 8.706738 9.619107 9.369607 8.139329 7.047023 28 C 10.083723 11.000594 10.733164 9.484544 8.413116 29 C 10.820423 11.834051 11.694412 10.505351 9.356627 30 C 10.279600 11.387084 11.407793 10.316704 9.085844 31 C 8.923602 10.050470 10.126591 9.085140 7.826142 32 H 8.965292 9.528969 9.243455 8.345602 7.704810 33 H 8.978251 10.028604 10.214854 9.380543 8.252784 34 H 5.149404 6.027762 5.844302 4.703579 3.518136 35 H 6.802450 8.064190 8.377854 7.511514 6.139680 36 H 2.909873 4.235160 5.267307 5.289004 4.294263 37 H 1.080596 2.125994 3.378671 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399719 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136478 1.079651 41 H 8.286557 9.087261 8.705622 7.418926 6.424047 42 H 11.894986 12.899954 12.734552 11.526083 10.397070 43 H 10.990436 12.148133 12.253614 11.212490 9.951794 44 H 6.707923 7.877695 8.206738 7.445673 6.197838 45 H 5.310350 6.355918 6.568176 5.796814 4.631034 46 H 6.362803 7.338513 7.212634 6.061680 4.841976 47 H 6.749257 7.894677 8.044671 7.084997 5.784424 48 H 7.780735 8.868353 8.852755 7.736708 6.467165 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390002 2.373276 2.711019 2.385951 1.380404 32 H 5.139043 5.138081 5.713514 6.260398 6.255937 33 H 3.393434 4.306816 4.736396 4.447848 3.557545 34 H 3.181755 3.591551 4.973207 5.854978 5.614919 35 H 2.709641 3.938199 4.876654 4.949766 4.038842 36 H 7.234993 8.256650 9.528895 9.938483 9.113448 37 H 8.326187 9.154258 10.513608 11.135687 10.472661 38 H 10.034523 10.646533 12.028928 12.830320 12.335212 39 H 8.101318 8.173135 9.470041 10.584991 10.536387 40 H 5.845886 6.097984 7.446187 8.444978 8.270407 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140641 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898796 4.197544 5.176106 5.236880 4.263339 45 H 3.443767 4.433340 5.668865 6.124765 5.451778 46 H 3.360045 3.611776 4.716674 5.485284 5.324359 47 H 3.995972 4.611115 5.522660 5.913015 5.448152 48 H 2.664148 3.038907 3.795326 4.214935 3.949904 31 32 33 34 35 31 C 0.000000 32 H 5.718175 0.000000 33 H 2.931703 4.152732 0.000000 34 H 4.416221 5.387798 5.245908 0.000000 35 H 2.804193 7.004726 4.399329 3.488919 0.000000 36 H 7.763593 9.348392 8.016952 5.250808 5.199753 37 H 9.098579 9.413974 9.050757 5.696923 6.828777 38 H 10.984054 10.350175 10.832962 7.057752 8.936615 39 H 9.377573 8.350031 9.753058 4.964113 8.038101 40 H 7.067461 7.169756 7.724872 2.691338 5.585030 41 H 3.358316 5.064838 5.006056 3.154308 4.414028 42 H 3.376734 6.944044 5.221610 6.904315 5.947109 43 H 2.129375 6.934701 3.784774 6.532455 4.530394 44 H 2.971870 5.153340 2.541462 3.533684 2.451239 45 H 4.131009 4.682107 3.705331 2.395321 3.255527 46 H 4.353273 7.438471 6.391709 2.553094 3.054028 47 H 4.500956 8.579772 6.691604 3.837536 2.508617 48 H 3.199581 7.595503 5.774699 3.652749 2.478191 36 37 38 39 40 36 H 0.000000 37 H 2.263709 0.000000 38 H 4.686253 2.449371 0.000000 39 H 6.303972 4.943486 4.291451 0.000000 40 H 4.768677 4.285771 4.942301 2.466038 0.000000 41 H 8.176002 8.844858 10.138386 7.348756 5.423015 42 H 10.993687 12.213694 13.900997 11.567013 9.466498 43 H 9.610211 11.098927 13.062581 11.485930 9.182604 44 H 5.522593 6.719311 8.685091 7.983334 5.777397 45 H 4.826390 5.502866 7.206460 6.318692 4.272451 46 H 5.800081 6.802259 8.358599 6.287239 3.970712 47 H 5.429710 6.936733 8.818387 7.499573 5.132875 48 H 6.718224 8.072457 9.857063 7.990478 5.625057 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517424 0.000000 44 H 4.657501 6.246346 4.715463 0.000000 45 H 4.478291 7.181649 6.118512 1.767101 0.000000 46 H 3.371593 6.436956 6.187936 4.651612 4.331813 47 H 4.720296 6.816464 6.074749 4.766781 4.906346 48 H 3.315857 5.104036 4.705318 4.427657 4.776916 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389121 0.0704131 0.0657429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6405765157 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6007246749 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1665. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 1301 829. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1665. Iteration 1 A^-1*A deviation from orthogonality is 2.88D-15 for 2977 2429. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000034 0.000005707 0.000002210 2 9 0.000002830 0.000004297 0.000002037 3 9 -0.000002747 -0.000002381 -0.000001220 4 8 -0.000001040 -0.000001336 -0.000000656 5 7 0.000004744 -0.000001299 0.000000108 6 7 0.000004681 -0.000003684 -0.000000820 7 7 0.000007376 -0.000003078 -0.000000273 8 7 -0.000001486 0.000001193 0.000000480 9 7 -0.000003574 -0.000007475 -0.000003251 10 6 0.000006122 -0.000004721 -0.000001033 11 6 0.000006392 -0.000000824 0.000000374 12 6 0.000003090 0.000000531 0.000000609 13 6 0.000000291 0.000000769 0.000000421 14 6 -0.000001114 0.000003150 0.000001002 15 6 -0.000004016 0.000003349 0.000000790 16 6 -0.000000776 0.000003082 0.000001195 17 6 -0.000000152 0.000003964 0.000001517 18 6 -0.000001065 0.000001744 0.000000339 19 6 -0.000003419 -0.000005725 -0.000002866 20 6 -0.000001661 -0.000000219 -0.000000349 21 6 -0.000000843 -0.000000049 -0.000000106 22 6 -0.000001243 -0.000001933 -0.000000926 23 6 -0.000002611 -0.000004015 -0.000001796 24 6 -0.000003470 -0.000004221 -0.000001909 25 6 -0.000002892 -0.000002371 -0.000001242 26 6 0.000000158 0.000000834 0.000000419 27 6 -0.000001150 -0.000000876 -0.000000587 28 6 -0.000001407 -0.000000656 -0.000000488 29 6 -0.000000030 0.000000990 0.000000445 30 6 0.000001440 0.000002715 0.000001130 31 6 0.000001386 0.000002695 0.000001103 32 1 0.000006544 -0.000006659 -0.000001753 33 1 0.000006796 0.000000886 0.000001167 34 1 -0.000001343 -0.000001173 -0.000000607 35 1 -0.000000153 0.000004773 0.000001796 36 1 0.000000107 0.000004833 0.000001864 37 1 0.000000139 0.000001566 0.000000621 38 1 -0.000000801 -0.000001690 -0.000000778 39 1 -0.000004447 -0.000005819 -0.000002795 40 1 -0.000003508 -0.000002525 -0.000001387 41 1 -0.000002279 -0.000002247 -0.000001129 42 1 -0.000000184 0.000001055 0.000000424 43 1 0.000002412 0.000004140 0.000001907 44 1 0.000004028 0.000002339 0.000001388 45 1 0.000003117 0.000000069 0.000000416 46 1 -0.000005022 0.000001769 0.000000068 47 1 -0.000004975 0.000005024 0.000001326 48 1 -0.000004214 0.000003502 0.000000814 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007475 RMS 0.000002782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000247 RMS 0.000000041 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= -4.59D-11 DEPred=-3.01D-11 R= 1.53D+00 Trust test= 1.53D+00 RLast= 8.52D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-2.24258188D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18302831D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002819 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27145 0.00000 0.00000 0.00000 0.00000 3.27145 R2 3.23498 0.00000 0.00000 0.00000 0.00000 3.23498 R3 2.56207 0.00000 0.00000 0.00000 0.00000 2.56207 R4 2.53989 -0.00000 0.00000 -0.00000 -0.00000 2.53989 R5 2.65512 0.00000 0.00000 -0.00000 -0.00000 2.65512 R6 1.83792 0.00000 0.00000 0.00000 0.00000 1.83792 R7 2.54863 0.00000 0.00000 0.00000 0.00000 2.54863 R8 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R9 2.72579 0.00000 0.00000 -0.00000 -0.00000 2.72579 R10 2.49241 -0.00000 0.00000 -0.00000 -0.00000 2.49241 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49187 -0.00000 0.00000 -0.00000 -0.00000 2.49187 R13 2.45953 -0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19096 0.00000 0.00000 0.00000 0.00000 2.19096 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92501 -0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05480 0.00000 0.00000 0.00000 0.00000 2.05480 R21 2.94839 0.00000 0.00000 0.00000 0.00000 2.94839 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05907 0.00000 0.00000 0.00000 0.00000 2.05907 R26 2.05670 -0.00000 0.00000 -0.00000 -0.00000 2.05670 R27 2.05669 0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58397 -0.00000 0.00000 -0.00000 -0.00000 2.58397 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69667 -0.00000 0.00000 -0.00000 -0.00000 2.69667 R33 2.64352 -0.00000 0.00000 -0.00000 -0.00000 2.64352 R34 2.64236 -0.00000 0.00000 -0.00000 -0.00000 2.64236 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64087 -0.00000 0.00000 -0.00000 -0.00000 2.64087 R40 2.61221 -0.00000 0.00000 -0.00000 -0.00000 2.61221 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62874 0.00000 0.00000 0.00000 0.00000 2.62874 R44 2.62672 0.00000 0.00000 0.00000 0.00000 2.62672 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 -0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85433 -0.00000 0.00000 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-0.00000 -0.00000 3.13376 D102 -0.00917 0.00000 0.00000 -0.00000 -0.00000 -0.00917 D103 -0.00150 0.00000 0.00000 -0.00000 -0.00000 -0.00150 D104 3.13875 -0.00000 0.00000 -0.00000 -0.00000 3.13875 D105 0.02865 -0.00000 0.00000 0.00000 0.00000 0.02865 D106 -3.13394 -0.00000 0.00000 0.00000 0.00000 -3.13394 D107 -3.11940 -0.00000 0.00000 0.00000 0.00000 -3.11940 D108 0.00120 0.00000 0.00000 0.00000 0.00000 0.00120 D109 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D110 -0.00129 -0.00000 0.00000 0.00000 0.00000 -0.00129 D111 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D112 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D113 -3.13827 0.00000 0.00000 0.00000 0.00000 -3.13827 D114 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D115 0.00435 0.00000 0.00000 -0.00000 -0.00000 0.00435 D116 -3.14157 0.00000 0.00000 -0.00000 -0.00000 -3.14157 D117 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D118 3.13423 0.00000 0.00000 0.00000 0.00000 3.13423 D119 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12265 -0.00000 0.00000 -0.00000 -0.00000 3.12265 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000167 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-9.331740D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902547 8.103191 6.706907 2 9 0 -1.698151 11.030753 3.033297 3 9 0 2.321080 9.169930 -0.074318 4 8 0 1.177350 8.315362 4.492201 5 7 0 1.079645 11.286635 4.980823 6 7 0 2.365362 11.070349 5.325905 7 7 0 2.158731 13.024939 4.211954 8 7 0 -0.480471 7.326279 6.511766 9 7 0 3.576943 4.014903 12.028646 10 6 0 2.968312 12.140060 4.844508 11 6 0 0.977406 12.448246 4.315435 12 6 0 0.046892 10.313791 5.240810 13 6 0 0.063490 9.133614 4.239444 14 6 0 -1.258085 8.319196 4.395836 15 6 0 -1.262379 7.089506 3.487069 16 6 0 -1.427843 7.895336 5.824283 17 6 0 -2.170496 7.374904 8.072275 18 6 0 -0.877176 7.027867 7.795474 19 6 0 2.820670 4.525086 11.313110 20 6 0 0.069117 6.385340 8.712502 21 6 0 -0.209256 6.270972 10.078638 22 6 0 0.686457 5.660040 10.934122 23 6 0 1.889782 5.153178 10.432585 24 6 0 2.181247 5.264627 9.070378 25 6 0 1.275612 5.875301 8.223201 26 6 0 0.192692 9.629690 2.811838 27 6 0 1.221307 9.171740 1.994946 28 6 0 1.317627 9.628089 0.693565 29 6 0 0.423896 10.533462 0.153337 30 6 0 -0.604499 11.000340 0.960148 31 6 0 -0.698088 10.542374 2.259004 32 1 0 4.028975 12.289444 4.960910 33 1 0 0.037724 12.824078 3.946379 34 1 0 0.992103 7.854257 5.328253 35 1 0 -2.085124 8.974974 4.125253 36 1 0 -2.727324 7.232276 8.982004 37 1 0 -1.127366 6.672958 10.482578 38 1 0 0.464666 5.578298 11.988092 39 1 0 3.110474 4.871920 8.683961 40 1 0 1.494732 5.956362 7.169132 41 1 0 1.937730 8.464946 2.381645 42 1 0 0.534363 10.864919 -0.868194 43 1 0 -1.329104 11.713508 0.596324 44 1 0 -0.907583 10.831504 5.209347 45 1 0 0.199067 9.921006 6.243255 46 1 0 -0.411905 6.452171 3.721651 47 1 0 -2.177865 6.517967 3.627584 48 1 0 -1.197551 7.387325 2.442094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849391 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647096 4.215478 4.784506 0.000000 5 N 5.382521 3.402129 5.619258 3.012766 0.000000 6 N 6.201779 4.665807 5.725030 3.113902 1.348677 7 N 7.487652 4.499060 5.767112 4.818896 2.185701 8 N 2.551103 5.225477 7.390822 2.793797 4.523513 9 N 9.328387 12.568415 13.214887 9.002778 10.430072 10 C 7.364226 5.127077 5.782339 4.237921 2.077012 11 C 6.297037 3.288125 5.641166 4.141491 1.342585 12 C 3.966785 2.903846 5.893297 2.414968 1.442428 13 C 3.993435 2.856099 4.868940 1.405029 2.493534 14 C 2.844637 3.066384 5.789340 2.437344 3.822680 15 C 3.753008 3.991145 5.463774 2.909518 5.033118 16 C 1.731179 4.206365 7.104401 2.955993 4.301143 17 C 1.711880 6.243367 9.474353 4.990938 5.951650 18 C 2.538391 6.274984 8.760760 4.097601 5.467039 19 C 8.171607 11.458567 12.308440 7.974428 9.425899 20 C 3.975452 7.546951 9.488598 4.771175 6.242539 21 C 4.688221 8.631869 10.857674 6.108232 7.266765 22 C 6.059645 9.846520 11.669494 6.984989 8.200911 23 C 6.749050 10.107848 11.256790 6.767210 8.246048 24 C 6.283981 9.205666 9.944668 5.592361 7.362240 25 C 4.971886 7.896648 8.988682 4.459138 6.311414 26 C 5.204062 2.363749 3.615427 2.349602 2.869957 27 C 6.352209 3.613494 2.343365 2.640379 3.661736 28 C 7.503031 4.066538 1.344051 4.021513 4.603042 29 C 7.740848 3.611724 2.347415 4.930863 4.929696 30 C 6.833720 2.344130 3.602712 4.781159 4.368539 31 C 5.531103 1.355791 4.055043 3.669335 3.335050 32 H 8.283671 6.172516 6.164559 4.913733 3.115215 33 H 6.209064 2.657629 5.893430 4.682433 2.125889 34 H 4.138956 4.753358 5.717075 0.972583 3.451027 35 H 2.844841 2.359734 6.090078 3.348653 4.011427 36 H 2.442388 7.132652 10.547884 6.047966 6.851298 37 H 4.410501 8.649159 11.383089 6.625241 7.511739 38 H 6.753082 10.704923 12.721943 8.011730 9.058980 39 H 7.106777 9.642826 9.787926 5.758917 7.680239 40 H 4.915139 7.283479 7.967273 3.582119 5.776920 41 H 6.501311 4.497515 2.583741 2.248332 3.931153 42 H 8.764795 4.498138 2.587583 5.970553 5.889497 43 H 7.269754 2.557575 4.499266 5.745221 5.020769 44 H 3.696790 2.323766 6.411102 3.345477 2.051449 45 H 3.624835 3.890347 6.706623 2.569304 2.057692 46 H 4.223851 4.805379 5.409696 2.567287 5.213662 47 H 3.538408 4.576957 6.401367 3.903288 5.931511 48 H 4.648452 3.724874 4.678759 3.271750 5.180289 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850061 6.687993 0.000000 9 N 9.806834 12.012192 7.606825 0.000000 10 C 1.318929 1.355934 6.151938 10.862801 0.000000 11 C 2.201380 1.318640 5.760540 11.720601 2.082932 12 C 2.440272 3.587302 3.289174 9.910195 3.467998 13 C 3.198430 4.419638 2.953946 9.960784 4.224075 14 C 4.643623 5.818286 2.463275 10.008208 5.715132 15 C 5.691128 6.889036 3.133087 10.287408 6.726774 16 C 4.971669 6.463431 1.301527 8.865651 6.189008 17 C 6.463194 8.097357 2.300812 7.744387 7.715733 18 C 5.740600 7.617298 1.376347 6.843747 7.044892 19 C 8.882252 11.095589 6.465069 1.159408 9.992619 20 C 6.220216 8.288890 2.455739 5.377790 7.515551 21 C 7.228496 9.254265 3.729586 4.819510 8.481701 22 C 7.971340 10.079528 4.867783 3.501338 9.180464 23 C 7.830534 10.036593 5.070827 2.586425 9.011456 24 C 6.910961 9.155722 4.228670 3.501589 8.108578 25 C 6.047347 8.245443 2.849241 4.820645 7.316283 26 C 3.621675 4.165736 4.410024 11.310550 4.258847 27 C 4.001108 4.543240 5.167537 11.524632 4.470230 28 C 4.963510 4.962369 6.510219 12.848986 5.124948 29 C 5.550946 5.068479 7.178686 13.908857 5.573356 30 C 5.280607 4.723206 6.658420 13.740176 5.399277 31 C 4.366849 4.258938 5.336348 12.503187 4.762344 32 H 2.094521 2.144691 6.882823 10.891522 1.077437 33 H 3.224369 2.146985 6.088968 12.467986 3.140519 34 H 3.497012 5.416927 1.961616 8.143544 4.744209 35 H 5.063496 5.866860 3.314898 10.914437 6.006024 36 H 7.350736 8.954432 3.340548 7.705667 8.581695 37 H 7.624137 9.511405 4.075862 5.620153 8.857291 38 H 8.840815 10.899112 5.825707 3.483119 10.017772 39 H 7.088883 9.347534 4.861810 3.484105 8.221160 40 H 5.505301 7.690941 2.492033 5.632028 6.768562 41 H 3.954701 4.918578 4.919569 10.749630 4.542495 42 H 6.462323 5.754316 8.247161 14.916719 6.339168 43 H 6.035865 5.192073 7.413528 14.629962 6.057788 44 H 3.283718 3.899773 3.763685 10.633902 4.107066 45 H 2.618274 4.195339 2.695640 8.931005 3.814369 46 H 5.622669 7.074591 2.924638 9.531912 6.711092 47 H 6.652021 7.841443 3.442821 10.486229 7.718288 48 H 5.880084 6.795567 4.132815 11.228135 6.761250 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439157 1.547846 0.000000 14 C 4.696055 2.528904 1.560223 0.000000 15 C 5.866764 3.896898 2.549976 1.529057 0.000000 16 C 5.365709 2.892094 2.503821 1.499645 2.477763 17 C 7.054214 4.644465 4.772248 3.903893 4.682973 18 C 6.703034 4.263509 4.238440 3.656523 4.326030 19 C 10.730403 8.836050 8.881291 8.881452 9.192087 20 C 7.544403 5.242697 5.249885 4.912725 5.438187 21 C 8.531202 6.309880 6.508863 6.131028 6.725165 22 C 9.485326 7.381074 7.567861 7.321307 7.829428 23 C 9.563993 7.548688 7.585130 7.508333 7.869286 24 C 8.698454 6.686937 6.541551 6.558258 6.808971 25 C 7.652657 5.486766 5.287359 5.200092 5.508778 26 C 3.289505 2.527679 1.516853 2.516187 3.004281 27 C 4.022393 3.635818 2.525820 3.555066 3.568029 28 C 4.602931 4.770996 3.793498 4.696202 4.572144 29 C 4.614741 5.106151 4.334252 5.072557 5.081155 30 C 3.982060 4.384031 3.832056 4.406774 4.702420 31 C 3.266272 3.081950 2.546910 3.134035 3.707947 32 H 3.123128 4.454047 5.119066 6.635900 7.563728 33 H 1.077244 2.824389 3.702171 4.709043 5.898012 34 H 4.704333 2.636357 1.919526 2.479701 3.009567 35 H 4.634531 2.753614 2.157487 1.089612 2.153875 36 H 7.918853 5.584670 5.821993 4.936901 5.688651 37 H 8.707334 6.489273 6.815400 6.306790 7.009199 38 H 10.311583 8.253801 8.534797 8.253650 8.805329 39 H 9.001929 7.131255 6.870217 7.025385 7.144733 40 H 7.110258 4.980146 4.552632 4.566416 4.737432 41 H 4.530833 3.894654 2.722372 3.780403 3.654380 42 H 5.438126 6.153154 5.413603 6.115847 6.037412 43 H 4.437523 5.042204 4.676269 5.095359 5.453646 44 H 2.639340 1.086296 2.183238 2.663896 4.134571 45 H 3.272499 1.087352 2.157226 2.846408 4.213048 46 H 6.183500 4.174979 2.772047 2.157853 1.088361 47 H 6.752561 4.686184 3.498522 2.163477 1.088354 48 H 5.818313 4.236231 2.805391 2.165446 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222910 1.367380 0.000000 19 C 7.715936 6.598198 5.684342 0.000000 20 C 3.586473 2.530809 1.466033 4.218383 0.000000 21 C 4.714134 3.015066 2.496367 3.708435 1.398893 22 C 5.964669 4.392392 3.763909 2.446756 2.417182 23 C 6.305752 5.195477 4.257331 1.427017 2.791367 24 C 5.521168 4.938335 3.753445 2.446554 2.417678 25 C 4.140533 3.761282 2.479083 3.709155 1.398279 26 C 3.835224 6.192004 5.722825 10.258405 6.734903 27 C 4.828150 7.187968 6.530387 10.534588 7.363228 28 C 6.071598 8.466948 7.874988 11.877480 8.739425 29 C 6.522904 8.911618 8.507894 12.899057 9.517988 30 C 5.829129 8.135015 7.910535 12.682449 9.047153 31 C 4.500063 6.781960 6.560209 11.426560 7.714738 32 H 7.059069 8.500984 7.732352 10.104242 8.038243 33 H 5.474203 7.182809 7.017738 11.440576 8.010884 34 H 2.470602 4.214436 3.203796 7.088410 3.802994 35 H 2.117626 4.259870 4.326764 9.774130 5.691205 36 H 3.478434 1.076107 2.207416 6.598726 2.934283 37 H 4.825371 2.718530 2.721963 4.570572 2.155798 38 H 6.851481 5.050296 4.634634 2.667510 3.396655 39 H 6.157526 5.876030 4.619402 2.667715 3.397220 40 H 3.756286 4.032595 2.677009 4.580308 2.144385 41 H 4.848020 7.102745 6.268847 9.801691 6.920710 42 H 7.580100 9.971381 9.579903 13.921381 10.586445 43 H 6.474545 8.684542 8.601583 13.555203 9.809013 44 H 3.044651 4.662552 4.599634 9.535550 5.744077 45 H 2.631674 3.929730 3.455132 7.854437 4.314510 46 H 2.745162 4.782468 4.140523 8.473102 5.014423 47 H 2.699104 4.526552 4.395804 9.382124 5.560837 48 H 3.427873 5.713642 5.374991 10.150539 6.475063 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782773 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015544 9.053918 8.999725 7.885268 6.674653 27 C 8.706725 9.619095 9.369603 8.139335 7.047030 28 C 10.083711 11.000582 10.733159 9.484548 8.413121 29 C 10.820412 11.834041 11.694410 10.505358 9.356634 30 C 10.279592 11.387077 11.407795 10.316715 9.085855 31 C 8.923594 10.050465 10.126595 9.085154 7.826156 32 H 8.965252 9.528939 9.243465 8.345650 7.704854 33 H 8.978241 10.028602 10.214876 9.380584 8.252822 34 H 5.149390 6.027751 5.844301 4.703589 3.518148 35 H 6.802449 8.064190 8.377854 7.511515 6.139682 36 H 2.909877 4.235162 5.267305 5.289001 4.294259 37 H 1.080596 2.125995 3.378671 3.863241 3.393426 38 H 2.140089 1.080150 2.152042 3.399719 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383976 2.136478 1.079651 41 H 8.286542 9.087247 8.705615 7.418928 6.424052 42 H 11.894976 12.899944 12.734549 11.526089 10.397076 43 H 10.990430 12.148129 12.253619 11.212503 9.951806 44 H 6.707914 7.877694 8.206756 7.445708 6.197871 45 H 5.310333 6.355912 6.568194 5.796855 4.631075 46 H 6.362797 7.338502 7.212612 6.061649 4.841946 47 H 6.749262 7.894675 8.044653 7.084965 5.784394 48 H 7.780731 8.868345 8.852738 7.736684 6.467143 26 27 28 29 30 26 C 0.000000 27 C 1.391072 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390003 2.373276 2.711019 2.385951 1.380404 32 H 5.139053 5.138094 5.713531 6.260417 6.255954 33 H 3.393422 4.306800 4.736379 4.447833 3.557533 34 H 3.181755 3.591550 4.973206 5.854977 5.614919 35 H 2.709642 3.938200 4.876655 4.949767 4.038842 36 H 7.234987 8.256645 9.528891 9.938480 9.113444 37 H 8.326167 9.154238 10.513589 11.135669 10.472644 38 H 10.034509 10.646516 12.028911 12.830306 12.335201 39 H 8.101337 8.173148 9.470052 10.585005 10.536406 40 H 5.845909 6.098002 7.446202 8.444994 8.270427 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898796 4.197543 5.176105 5.236880 4.263339 45 H 3.443767 4.433341 5.668866 6.124766 5.451779 46 H 3.360048 3.611780 4.716677 5.485287 5.324362 47 H 3.995973 4.611116 5.522662 5.913016 5.448152 48 H 2.664148 3.038907 3.795327 4.214936 3.949905 31 32 33 34 35 31 C 0.000000 32 H 5.718187 0.000000 33 H 2.931693 4.152732 0.000000 34 H 4.416221 5.387802 5.245906 0.000000 35 H 2.804194 7.004730 4.399328 3.488917 0.000000 36 H 7.763587 9.348353 8.016936 5.250800 5.199754 37 H 9.098562 9.413903 9.050724 5.696901 6.828774 38 H 10.984043 10.350124 10.832948 7.057736 8.936614 39 H 9.377595 8.350115 9.753117 4.964132 8.038104 40 H 7.067484 7.169836 7.724929 2.691371 5.585032 41 H 3.358316 5.064848 5.006040 3.154306 4.414029 42 H 3.376734 6.944064 5.221595 6.904315 5.947110 43 H 2.129375 6.934718 3.784766 6.532455 4.530394 44 H 2.971870 5.153340 2.541465 3.533688 2.451238 45 H 4.131010 4.682104 3.705334 2.395326 3.255524 46 H 4.353275 7.438476 6.391702 2.553087 3.054028 47 H 4.500956 8.579776 6.691599 3.837531 2.508616 48 H 3.199582 7.595510 5.774691 3.652742 2.478193 36 37 38 39 40 36 H 0.000000 37 H 2.263719 0.000000 38 H 4.686258 2.449371 0.000000 39 H 6.303967 4.943486 4.291451 0.000000 40 H 4.768671 4.285771 4.942301 2.466038 0.000000 41 H 8.175998 8.844837 10.138366 7.348766 5.423032 42 H 10.993684 12.213676 13.900982 11.567025 9.466512 43 H 9.610207 11.098912 13.062572 11.485950 9.182624 44 H 5.522575 6.719283 8.685080 7.983381 5.777446 45 H 4.826362 5.502826 7.206442 6.318750 4.272516 46 H 5.800089 6.802261 8.358592 6.287199 3.970670 47 H 5.429729 6.936750 8.818392 7.499530 5.132829 48 H 6.718233 8.072460 9.857059 7.990447 5.625027 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517424 0.000000 44 H 4.657500 6.246345 4.715463 0.000000 45 H 4.478291 7.181650 6.118513 1.767102 0.000000 46 H 3.371597 6.436959 6.187938 4.651612 4.331811 47 H 4.720298 6.816464 6.074749 4.766780 4.906344 48 H 3.315858 5.104037 4.705319 4.427657 4.776914 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389122 0.0704130 0.0657430 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6406160332 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6007641908 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2894. Iteration 1 A*A^-1 deviation from orthogonality is 3.18D-15 for 1301 829. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2894. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2349 1636. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000173 0.000005606 0.000002186 2 9 0.000002961 0.000004217 0.000001971 3 9 -0.000002696 -0.000002407 -0.000001279 4 8 -0.000001040 -0.000001322 -0.000000689 5 7 0.000004798 -0.000001231 0.000000215 6 7 0.000004373 -0.000003695 -0.000001055 7 7 0.000007520 -0.000002969 -0.000000219 8 7 -0.000001494 0.000001346 0.000000133 9 7 -0.000003703 -0.000007353 -0.000003383 10 6 0.000006227 -0.000004639 -0.000001027 11 6 0.000006324 -0.000001173 0.000000463 12 6 0.000003203 0.000000706 0.000000617 13 6 0.000000144 0.000000694 0.000000266 14 6 -0.000001144 0.000003202 0.000001093 15 6 -0.000004025 0.000003381 0.000000810 16 6 -0.000000840 0.000003175 0.000001055 17 6 -0.000000397 0.000003995 0.000001499 18 6 -0.000001073 0.000001703 0.000000627 19 6 -0.000002922 -0.000006093 -0.000002369 20 6 -0.000001574 -0.000000299 -0.000000230 21 6 -0.000000931 -0.000000027 -0.000000160 22 6 -0.000001607 -0.000001813 -0.000000844 23 6 -0.000002670 -0.000003954 -0.000001934 24 6 -0.000003354 -0.000004167 -0.000002198 25 6 -0.000002964 -0.000002292 -0.000001305 26 6 0.000000180 0.000000874 0.000000321 27 6 -0.000001324 -0.000000826 -0.000000398 28 6 -0.000001261 -0.000000792 -0.000000400 29 6 -0.000000080 0.000001061 0.000000342 30 6 0.000001306 0.000002767 0.000001282 31 6 0.000001399 0.000002628 0.000001290 32 1 0.000006557 -0.000006660 -0.000001767 33 1 0.000006798 0.000000923 0.000001175 34 1 -0.000001291 -0.000001210 -0.000000568 35 1 -0.000000092 0.000004726 0.000001817 36 1 0.000000115 0.000004822 0.000001860 37 1 0.000000170 0.000001492 0.000000605 38 1 -0.000000797 -0.000001744 -0.000000714 39 1 -0.000004383 -0.000005806 -0.000002775 40 1 -0.000003482 -0.000002493 -0.000001394 41 1 -0.000002286 -0.000002248 -0.000001162 42 1 -0.000000169 0.000001076 0.000000348 43 1 0.000002426 0.000004150 0.000001889 44 1 0.000004049 0.000002331 0.000001382 45 1 0.000003088 0.000000076 0.000000419 46 1 -0.000005018 0.000001757 0.000000055 47 1 -0.000004969 0.000005011 0.000001317 48 1 -0.000004222 0.000003497 0.000000832 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007520 RMS 0.000002781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000326 RMS 0.000000062 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= 2.73D-12 DEPred=-9.33D-12 R=-2.92D-01 Trust test=-2.92D-01 RLast= 7.64D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-7.70991162D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18302833D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005972 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27145 -0.00000 0.00000 0.00000 0.00000 3.27146 R2 3.23498 -0.00000 0.00000 -0.00000 -0.00000 3.23498 R3 2.56207 -0.00000 0.00000 -0.00000 -0.00000 2.56207 R4 2.53989 0.00000 0.00000 0.00000 0.00000 2.53989 R5 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R6 1.83792 0.00000 0.00000 -0.00000 -0.00000 1.83792 R7 2.54863 -0.00000 0.00000 -0.00000 -0.00000 2.54863 R8 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R9 2.72579 -0.00000 0.00000 0.00000 0.00000 2.72579 R10 2.49241 0.00000 0.00000 0.00000 0.00000 2.49241 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49187 0.00000 0.00000 0.00000 0.00000 2.49187 R13 2.45953 -0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19096 -0.00000 0.00000 -0.00000 -0.00000 2.19096 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05480 0.00000 0.00000 -0.00000 -0.00000 2.05480 R21 2.94839 -0.00000 0.00000 -0.00000 -0.00000 2.94839 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 -0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05907 -0.00000 0.00000 0.00000 0.00000 2.05907 R26 2.05670 0.00000 0.00000 0.00000 0.00000 2.05670 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58397 0.00000 0.00000 0.00000 0.00000 2.58397 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69667 0.00000 0.00000 0.00000 0.00000 2.69667 R33 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R34 2.64236 0.00000 0.00000 -0.00000 -0.00000 2.64236 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64087 0.00000 0.00000 0.00000 0.00000 2.64087 R40 2.61221 0.00000 0.00000 0.00000 0.00000 2.61221 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62874 -0.00000 0.00000 -0.00000 -0.00000 2.62874 R44 2.62672 -0.00000 0.00000 -0.00000 -0.00000 2.62672 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 -0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85433 0.00000 0.00000 -0.00000 -0.00000 1.85433 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12737 -0.00000 0.00000 -0.00000 -0.00000 2.12737 A5 2.23743 0.00000 0.00000 0.00000 0.00000 2.23743 A6 1.78478 0.00000 0.00000 0.00000 0.00000 1.78478 A7 1.78531 -0.00000 0.00000 -0.00000 -0.00000 1.78531 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01154 -0.00000 0.00000 -0.00000 -0.00000 2.01154 A10 2.12122 0.00000 0.00000 0.00000 0.00000 2.12122 A11 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13894 0.00000 0.00000 0.00000 0.00000 2.13894 A14 2.21680 -0.00000 0.00000 -0.00000 -0.00000 2.21680 A15 1.97138 -0.00000 0.00000 -0.00000 -0.00000 1.97138 A16 1.87805 0.00000 0.00000 -0.00000 -0.00000 1.87805 A17 1.88557 0.00000 0.00000 0.00000 0.00000 1.88557 A18 1.93271 0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89846 -0.00000 0.00000 -0.00000 -0.00000 1.89845 A21 1.91363 -0.00000 0.00000 0.00000 0.00000 1.91363 A22 1.92782 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A23 1.86737 0.00000 0.00000 -0.00000 -0.00000 1.86737 A24 1.90082 0.00000 0.00000 0.00000 0.00000 1.90082 A25 1.93953 -0.00000 0.00000 -0.00000 -0.00000 1.93953 A26 1.91474 -0.00000 0.00000 -0.00000 -0.00000 1.91474 A27 1.94185 -0.00000 0.00000 0.00000 0.00000 1.94185 A28 1.91654 0.00000 0.00000 0.00000 0.00000 1.91654 A29 1.87955 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91611 -0.00000 0.00000 -0.00000 -0.00000 1.91611 A31 1.91165 0.00000 0.00000 -0.00000 -0.00000 1.91165 A32 1.89729 -0.00000 0.00000 -0.00000 -0.00000 1.89729 A33 1.91840 0.00000 0.00000 -0.00000 -0.00000 1.91840 A34 1.92619 0.00000 0.00000 0.00000 0.00000 1.92619 A35 1.92875 -0.00000 0.00000 -0.00000 -0.00000 1.92875 A36 1.89860 -0.00000 0.00000 0.00000 0.00000 1.89860 A37 1.89715 0.00000 0.00000 0.00000 0.00000 1.89715 A38 1.89412 -0.00000 0.00000 -0.00000 -0.00000 1.89412 A39 1.98586 -0.00000 0.00000 -0.00000 -0.00000 1.98586 A40 2.15092 -0.00000 0.00000 -0.00000 -0.00000 2.15092 A41 2.14637 0.00000 0.00000 0.00000 0.00000 2.14637 A42 1.92942 -0.00000 0.00000 0.00000 0.00000 1.92942 A43 2.10526 0.00000 0.00000 -0.00000 -0.00000 2.10526 A44 2.24838 0.00000 0.00000 0.00000 0.00000 2.24839 A45 1.98931 -0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08563 0.00000 0.00000 0.00000 0.00000 2.08563 A47 2.20822 0.00000 0.00000 0.00000 0.00000 2.20822 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.09200 -0.00000 0.00000 0.00000 0.00000 2.09200 A50 2.07558 0.00000 0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09869 0.00000 0.00000 0.00000 0.00000 2.09869 A53 2.07607 -0.00000 0.00000 -0.00000 -0.00000 2.07607 A54 2.08995 -0.00000 0.00000 0.00000 0.00000 2.08995 A55 2.09985 0.00000 0.00000 -0.00000 -0.00000 2.09985 A56 2.09336 -0.00000 0.00000 -0.00000 -0.00000 2.09336 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09498 0.00000 0.00000 0.00000 0.00000 2.09498 A59 2.09444 -0.00000 0.00000 -0.00000 -0.00000 2.09444 A60 2.08976 -0.00000 0.00000 0.00000 0.00000 2.08976 A61 2.09333 -0.00000 0.00000 0.00000 0.00000 2.09333 A62 2.10009 0.00000 0.00000 -0.00000 -0.00000 2.10009 A63 2.10828 0.00000 0.00000 0.00000 0.00000 2.10828 A64 2.08216 -0.00000 0.00000 0.00000 0.00000 2.08217 A65 2.09272 -0.00000 0.00000 -0.00000 -0.00000 2.09272 A66 2.10367 -0.00000 0.00000 0.00000 0.00000 2.10367 A67 2.13468 -0.00000 0.00000 -0.00000 -0.00000 2.13468 A68 2.04482 0.00000 0.00000 0.00000 0.00000 2.04482 A69 2.08939 0.00000 0.00000 -0.00000 -0.00000 2.08939 A70 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A71 2.10338 -0.00000 0.00000 -0.00000 -0.00000 2.10338 A72 2.06839 0.00000 0.00000 -0.00000 -0.00000 2.06839 A73 2.07459 0.00000 0.00000 0.00000 0.00000 2.07459 A74 2.14020 -0.00000 0.00000 -0.00000 -0.00000 2.14020 A75 2.06263 -0.00000 0.00000 0.00000 0.00000 2.06263 A76 2.09992 0.00000 0.00000 0.00000 0.00000 2.09992 A77 2.12063 0.00000 0.00000 -0.00000 -0.00000 2.12063 A78 2.07782 -0.00000 0.00000 -0.00000 -0.00000 2.07782 A79 2.12174 -0.00000 0.00000 -0.00000 -0.00000 2.12174 A80 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A81 2.07383 -0.00000 0.00000 -0.00000 -0.00000 2.07383 A82 2.05767 0.00000 0.00000 0.00000 0.00000 2.05767 A83 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 A85 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D1 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D2 3.13293 -0.00000 0.00000 -0.00001 -0.00001 3.13292 D3 0.00533 0.00000 0.00000 0.00000 0.00000 0.00533 D4 -3.12094 0.00000 0.00000 -0.00001 -0.00001 -3.12095 D5 1.24346 0.00000 0.00000 -0.00002 -0.00002 1.24345 D6 -0.85138 -0.00000 0.00000 -0.00002 -0.00002 -0.85140 D7 -2.93462 0.00000 0.00000 -0.00002 -0.00002 -2.93464 D8 0.00645 0.00000 0.00000 0.00000 0.00000 0.00645 D9 3.07608 0.00000 0.00000 0.00000 0.00000 3.07608 D10 -0.00818 -0.00000 0.00000 -0.00000 -0.00000 -0.00818 D11 -3.13728 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-0.00000 -0.00298 D121 3.12265 0.00000 0.00000 0.00000 0.00000 3.12265 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 0.00000 0.00000 0.00000 0.00000 -0.01617 D124 -3.13695 0.00000 0.00000 -0.00000 -0.00000 -3.13695 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000355 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-4.083921D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902573 8.103136 6.706889 2 9 0 -1.698132 11.030777 3.033323 3 9 0 2.321044 9.169915 -0.074340 4 8 0 1.177341 8.315335 4.492182 5 7 0 1.079681 11.286610 4.980818 6 7 0 2.365403 11.070298 5.325862 7 7 0 2.158774 13.024911 4.211951 8 7 0 -0.480473 7.326292 6.511771 9 7 0 3.576963 4.014981 12.028680 10 6 0 2.968357 12.140008 4.844469 11 6 0 0.977443 12.448234 4.315451 12 6 0 0.046918 10.313778 5.240814 13 6 0 0.063490 9.133605 4.239441 14 6 0 -1.258094 8.319206 4.395839 15 6 0 -1.262415 7.089523 3.487061 16 6 0 -1.427850 7.895334 5.824283 17 6 0 -2.170521 7.374849 8.072256 18 6 0 -0.877188 7.027851 7.795470 19 6 0 2.820684 4.525147 11.313137 20 6 0 0.069111 6.385340 8.712504 21 6 0 -0.209305 6.270897 10.078626 22 6 0 0.686414 5.659984 10.934117 23 6 0 1.889789 5.153218 10.432603 24 6 0 2.181297 5.264741 9.070412 25 6 0 1.275654 5.875395 8.223227 26 6 0 0.192687 9.629688 2.811837 27 6 0 1.221288 9.171729 1.994933 28 6 0 1.317604 9.628085 0.693555 29 6 0 0.423882 10.533475 0.153341 30 6 0 -0.604499 11.000363 0.960165 31 6 0 -0.698083 10.542390 2.259018 32 1 0 4.029025 12.289373 4.960846 33 1 0 0.037758 12.824088 3.946425 34 1 0 0.992100 7.854240 5.328241 35 1 0 -2.085127 8.974997 4.125268 36 1 0 -2.727359 7.232198 8.981976 37 1 0 -1.127456 6.672807 10.482549 38 1 0 0.464588 5.578183 11.988075 39 1 0 3.110562 4.872107 8.684012 40 1 0 1.494810 5.956513 7.169170 41 1 0 1.937704 8.464920 2.381622 42 1 0 0.534344 10.864938 -0.868188 43 1 0 -1.329096 11.713544 0.596351 44 1 0 -0.907550 10.831504 5.209364 45 1 0 0.199099 9.920986 6.243255 46 1 0 -0.411945 6.452177 3.721626 47 1 0 -2.177906 6.517994 3.627582 48 1 0 -1.197598 7.387351 2.442088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849416 0.000000 3 F 8.626080 5.410560 0.000000 4 O 4.647111 4.215477 4.784505 0.000000 5 N 5.382580 3.402121 5.619253 3.012770 0.000000 6 N 6.201842 4.665792 5.724998 3.113894 1.348676 7 N 7.487711 4.499051 5.767115 4.818906 2.185701 8 N 2.551103 5.225466 7.390825 2.793794 4.523496 9 N 9.328389 12.568391 13.214907 9.002778 10.430022 10 C 7.364289 5.127063 5.782314 4.237921 2.077012 11 C 6.297092 3.288121 5.641179 4.141503 1.342585 12 C 3.966838 2.903843 5.893296 2.414970 1.442428 13 C 3.993456 2.856098 4.868940 1.405029 2.493534 14 C 2.844634 3.066382 5.789338 2.437343 3.822680 15 C 3.752975 3.991142 5.463770 2.909517 5.033117 16 C 1.731180 4.206365 7.104401 2.955995 4.301151 17 C 1.711879 6.243381 9.474357 4.990954 5.951696 18 C 2.538391 6.274983 8.760767 4.097610 5.467050 19 C 8.171610 11.458545 12.308459 7.974430 9.425856 20 C 3.975452 7.546942 9.488608 4.771181 6.242530 21 C 4.688220 8.631880 10.857702 6.108262 7.266809 22 C 6.059644 9.846523 11.669523 6.985014 8.200937 23 C 6.749052 10.107830 11.256807 6.767212 8.246014 24 C 6.283984 9.205628 9.944667 5.592337 7.362150 25 C 4.971890 7.896611 8.988677 4.459110 6.311329 26 C 5.204077 2.363748 3.615427 2.349601 2.869952 27 C 6.352215 3.613493 2.343365 2.640378 3.661732 28 C 7.503036 4.066538 1.344051 4.021512 4.603035 29 C 7.740855 3.611725 2.347415 4.930862 4.929687 30 C 6.833733 2.344130 3.602713 4.781159 4.368529 31 C 5.531120 1.355791 4.055043 3.669335 3.335042 32 H 8.283736 6.172499 6.164521 4.913729 3.115215 33 H 6.209113 2.657637 5.893465 4.682452 2.125890 34 H 4.138972 4.753355 5.717078 0.972583 3.451021 35 H 2.844842 2.359733 6.090077 3.348653 4.011425 36 H 2.442387 7.132669 10.547889 6.047983 6.851356 37 H 4.410498 8.649193 11.383128 6.625291 7.511837 38 H 6.753080 10.704939 12.721982 8.011767 9.059036 39 H 7.106782 9.642771 9.787912 5.758871 7.680103 40 H 4.915147 7.283424 7.967249 3.582051 5.776778 41 H 6.501315 4.497515 2.583740 2.248332 3.931152 42 H 8.764801 4.498138 2.587584 5.970552 5.889488 43 H 7.269769 2.557575 4.499266 5.745220 5.020759 44 H 3.696848 2.323765 6.411102 3.345478 2.051449 45 H 3.624900 3.890346 6.706621 2.569305 2.057693 46 H 4.223824 4.805374 5.409685 2.567283 5.213661 47 H 3.538354 4.576957 6.401364 3.903286 5.931511 48 H 4.648421 3.724869 4.678759 3.271754 5.180287 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850048 6.687978 0.000000 9 N 9.806790 12.012133 7.606829 0.000000 10 C 1.318929 1.355934 6.151925 10.862750 0.000000 11 C 2.201379 1.318640 5.760523 11.720544 2.082932 12 C 2.440272 3.587302 3.289155 9.910155 3.467998 13 C 3.198420 4.419642 2.953939 9.960775 4.224071 14 C 4.643617 5.818287 2.463278 10.008216 5.715129 15 C 5.691118 6.889037 3.133108 10.287450 6.726767 16 C 4.971678 6.463439 1.301527 8.865654 6.189017 17 C 6.463253 8.097404 2.300812 7.744389 7.715791 18 C 5.740621 7.617309 1.376348 6.843749 7.044911 19 C 8.882216 11.095538 6.465073 1.159408 9.992577 20 C 6.220219 8.288882 2.455740 5.377792 7.515552 21 C 7.228564 9.254317 3.729591 4.819511 8.481769 22 C 7.971388 10.079559 4.867788 3.501339 9.180511 23 C 7.830508 10.036554 5.070830 2.586425 9.011425 24 C 6.910864 9.155621 4.228671 3.501590 8.108474 25 C 6.047255 8.245351 2.849240 4.820646 7.316189 26 C 3.621653 4.165736 4.410021 11.310545 4.258832 27 C 4.001081 4.543243 5.167538 11.524639 4.470211 28 C 4.963479 4.962369 6.510220 12.848995 5.124923 29 C 5.550915 5.068473 7.178685 13.908859 5.573329 30 C 5.280579 4.723197 6.658416 13.740167 5.399252 31 C 4.366826 4.258931 5.336342 12.503175 4.762324 32 H 2.094521 2.144691 6.882812 10.891473 1.077437 33 H 3.224369 2.146985 6.088950 12.467925 3.140519 34 H 3.496998 5.416925 1.961617 8.143543 4.744201 35 H 5.063489 5.866857 3.314896 10.914437 6.006018 36 H 7.350809 8.954493 3.340548 7.705671 8.581768 37 H 7.624265 9.511516 4.075870 5.620152 8.857422 38 H 8.840900 10.899180 5.825713 3.483120 10.017859 39 H 7.088723 9.347376 4.861809 3.484106 8.220991 40 H 5.505135 7.690790 2.492029 5.632028 6.768397 41 H 3.954677 4.918586 4.919572 10.749645 4.542481 42 H 6.462291 5.754309 8.247161 14.916723 6.339139 43 H 6.035839 5.192060 7.413523 14.629949 6.057763 44 H 3.283720 3.899771 3.763664 10.633856 4.107066 45 H 2.618282 4.195339 2.695618 8.930957 3.814374 46 H 5.622658 7.074592 2.924668 9.531970 6.711084 47 H 6.652013 7.841444 3.442843 10.486278 7.718282 48 H 5.880070 6.795567 4.132834 11.228181 6.761241 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439164 1.547847 0.000000 14 C 4.696058 2.528905 1.560222 0.000000 15 C 5.866769 3.896899 2.549975 1.529058 0.000000 16 C 5.365715 2.892101 2.503823 1.499645 2.477762 17 C 7.054254 4.644503 4.772264 3.903892 4.682957 18 C 6.703039 4.263514 4.238445 3.656525 4.326036 19 C 10.730352 8.836014 8.881283 8.881460 9.192127 20 C 7.544390 5.242685 5.249884 4.912729 5.438207 21 C 8.531240 6.309910 6.508886 6.131036 6.725171 22 C 9.485345 7.381088 7.567877 7.321315 7.829442 23 C 9.563952 7.548657 7.585124 7.508340 7.869322 24 C 8.698361 6.686865 6.541521 6.558262 6.809023 25 C 7.652572 5.486695 5.287327 5.200095 5.508827 26 C 3.289513 2.527678 1.516853 2.516186 3.004278 27 C 4.022406 3.635817 2.525820 3.555064 3.568025 28 C 4.602943 4.770994 3.793498 4.696200 4.572141 29 C 4.614747 5.106149 4.334252 5.072556 5.081151 30 C 3.982062 4.384028 3.832056 4.406773 4.702417 31 C 3.266274 3.081948 2.546909 3.134034 3.707944 32 H 3.123128 4.454047 5.119059 6.635894 7.563717 33 H 1.077244 2.824390 3.702186 4.709052 5.898025 34 H 4.704332 2.636350 1.919525 2.479706 3.009580 35 H 4.634531 2.753615 2.157486 1.089612 2.153875 36 H 7.918903 5.584715 5.822011 4.936899 5.688630 37 H 8.707425 6.489346 6.815444 6.306801 7.009189 38 H 10.311633 8.253838 8.534824 8.253659 8.805335 39 H 9.001789 7.131150 6.870169 7.025388 7.144799 40 H 7.110121 4.980031 4.552571 4.566417 4.737502 41 H 4.530848 3.894654 2.722372 3.780401 3.654377 42 H 5.438132 6.153151 5.413603 6.115846 6.037408 43 H 4.437521 5.042201 4.676268 5.095359 5.453643 44 H 2.639336 1.086296 2.183238 2.663896 4.134571 45 H 3.272496 1.087351 2.157227 2.846412 4.213053 46 H 6.183505 4.174979 2.772044 2.157853 1.088361 47 H 6.752565 4.686186 3.498521 2.163478 1.088354 48 H 5.818319 4.236233 2.805393 2.165446 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715940 6.598200 5.684344 0.000000 20 C 3.586474 2.530810 1.466033 4.218384 0.000000 21 C 4.714137 3.015062 2.496367 3.708436 1.398893 22 C 5.964672 4.392390 3.763910 2.446757 2.417182 23 C 6.305755 5.195479 4.257333 1.427017 2.791368 24 C 5.521170 4.938339 3.753447 2.446555 2.417678 25 C 4.140534 3.761287 2.479084 3.709155 1.398279 26 C 3.835225 6.192016 5.722830 10.258402 6.734904 27 C 4.828150 7.187976 6.530393 10.534596 7.363235 28 C 6.071599 8.466955 7.874993 11.877490 8.739432 29 C 6.522904 8.911626 8.507898 12.899060 9.517992 30 C 5.829130 8.135025 7.910538 12.682442 9.047152 31 C 4.500064 6.781971 6.560211 11.426549 7.714735 32 H 7.059078 8.501047 7.732375 10.104202 8.038250 33 H 5.474209 7.182840 7.017737 11.440522 8.010865 34 H 2.470607 4.214452 3.203806 7.088410 3.803000 35 H 2.117625 4.259869 4.326763 9.774130 5.691204 36 H 3.478433 1.076107 2.207416 6.598729 2.934285 37 H 4.825377 2.718522 2.721964 4.570572 2.155799 38 H 6.851485 5.050292 4.634634 2.667511 3.396655 39 H 6.157526 5.876036 4.619403 2.667716 3.397221 40 H 3.756287 4.032604 2.677011 4.580308 2.144386 41 H 4.848020 7.102752 6.268854 9.801706 6.920720 42 H 7.580100 9.971387 9.579907 13.921386 10.586449 43 H 6.474546 8.684551 8.601584 13.555192 9.809010 44 H 3.044656 4.662586 4.599635 9.535508 5.744060 45 H 2.631686 3.929779 3.455140 7.854393 4.314496 46 H 2.745165 4.782457 4.140538 8.473157 5.014454 47 H 2.699100 4.526519 4.395806 9.382169 5.560855 48 H 3.427872 5.713627 5.374998 10.150583 6.475083 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421629 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015566 9.053935 8.999723 7.885245 6.674629 27 C 8.706751 9.619119 9.369610 8.139322 7.047014 28 C 10.083736 11.000607 10.733168 9.484538 8.413109 29 C 10.820434 11.834060 11.694413 10.505343 9.356618 30 C 10.279609 11.387091 11.407790 10.316692 9.085832 31 C 8.923611 10.050476 10.126587 9.085125 7.826128 32 H 8.965331 9.528998 9.243439 8.345543 7.704758 33 H 8.978265 10.028608 10.214831 9.380497 8.252742 34 H 5.149418 6.027773 5.844303 4.703566 3.518120 35 H 6.802451 8.064191 8.377854 7.511512 6.139678 36 H 2.909869 4.235158 5.267308 5.289008 4.294267 37 H 1.080595 2.125993 3.378670 3.863240 3.393426 38 H 2.140088 1.080150 2.152042 3.399719 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286571 9.087276 8.705629 7.418922 6.424041 42 H 11.894998 12.899965 12.734554 11.526076 10.397062 43 H 10.990445 12.148139 12.253610 11.212476 9.951781 44 H 6.707935 7.877699 8.206721 7.445637 6.197803 45 H 5.310369 6.355926 6.568157 5.796770 4.630990 46 H 6.362812 7.338528 7.212662 6.061718 4.842012 47 H 6.749253 7.894679 8.044692 7.085032 5.784458 48 H 7.780740 8.868363 8.852776 7.736736 6.467191 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390002 2.373276 2.711019 2.385951 1.380404 32 H 5.139032 5.138067 5.713495 6.260379 6.255921 33 H 3.393447 4.306831 4.736413 4.447863 3.557558 34 H 3.181755 3.591552 4.973208 5.854978 5.614919 35 H 2.709641 3.938199 4.876654 4.949766 4.038842 36 H 7.235000 8.256655 9.528899 9.938488 9.113454 37 H 8.326208 9.154280 10.513629 11.135707 10.472680 38 H 10.034538 10.646551 12.028945 12.830336 12.335225 39 H 8.101296 8.173119 9.470028 10.584975 10.536366 40 H 5.845861 6.097963 7.446169 8.444959 8.270385 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140641 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898796 4.197543 5.176105 5.236879 4.263338 45 H 3.443766 4.433339 5.668864 6.124764 5.451777 46 H 3.360041 3.611770 4.716667 5.485277 5.324354 47 H 3.995972 4.611114 5.522660 5.913015 5.448152 48 H 2.664148 3.038908 3.795326 4.214933 3.949901 31 32 33 34 35 31 C 0.000000 32 H 5.718162 0.000000 33 H 2.931715 4.152732 0.000000 34 H 4.416221 5.387792 5.245910 0.000000 35 H 2.804194 7.004722 4.399332 3.488920 0.000000 36 H 7.763600 9.348434 8.016974 5.250817 5.199752 37 H 9.098599 9.414049 9.050795 5.696946 6.828780 38 H 10.984066 10.350228 10.832979 7.057768 8.936617 39 H 9.377550 8.349932 9.752991 4.964090 8.038099 40 H 7.067436 7.169662 7.724809 2.691301 5.585027 41 H 3.358316 5.064826 5.006071 3.154309 4.414029 42 H 3.376734 6.944023 5.221625 6.904316 5.947110 43 H 2.129375 6.934685 3.784784 6.532455 4.530395 44 H 2.971869 5.153341 2.541459 3.533681 2.451238 45 H 4.131009 4.682111 3.705328 2.395317 3.255527 46 H 4.353268 7.438464 6.391715 2.553103 3.054028 47 H 4.500956 8.579767 6.691610 3.837542 2.508618 48 H 3.199578 7.595496 5.774707 3.652758 2.478190 36 37 38 39 40 36 H 0.000000 37 H 2.263698 0.000000 38 H 4.686248 2.449370 0.000000 39 H 6.303977 4.943485 4.291451 0.000000 40 H 4.768684 4.285771 4.942301 2.466036 0.000000 41 H 8.176007 8.844880 10.138406 7.348743 5.422996 42 H 10.993690 12.213713 13.901012 11.566998 9.466481 43 H 9.610218 11.098946 13.062592 11.485908 9.182581 44 H 5.522617 6.719345 8.685106 7.983283 5.777344 45 H 4.826420 5.502911 7.206481 6.318630 4.272380 46 H 5.800073 6.802258 8.358610 6.287285 3.970763 47 H 5.429688 6.936713 8.818381 7.499621 5.132927 48 H 6.718212 8.072454 9.857070 7.990514 5.625092 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657501 6.246344 4.715462 0.000000 45 H 4.478291 7.181648 6.118511 1.767101 0.000000 46 H 3.371587 6.436949 6.187931 4.651612 4.331816 47 H 4.720295 6.816464 6.074750 4.766781 4.906349 48 H 3.315860 5.104034 4.705314 4.427656 4.776918 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389119 0.0704132 0.0657428 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6405239234 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6006720848 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= 0.000001 -0.000024 0.000028 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1665. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 2384 615. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1665. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2403 1380. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000064 0.000005685 0.000002201 2 9 0.000002856 0.000004353 0.000001986 3 9 -0.000002753 -0.000002370 -0.000001246 4 8 -0.000001137 -0.000001331 -0.000000522 5 7 0.000004882 -0.000001342 -0.000000070 6 7 0.000004561 -0.000003596 -0.000000633 7 7 0.000007293 -0.000003066 -0.000000401 8 7 -0.000001448 0.000001254 0.000000399 9 7 -0.000003681 -0.000007424 -0.000003332 10 6 0.000006190 -0.000004880 -0.000001049 11 6 0.000006287 -0.000000761 0.000000562 12 6 0.000003108 0.000000507 0.000000572 13 6 0.000000385 0.000000886 0.000000380 14 6 -0.000001117 0.000003100 0.000001108 15 6 -0.000004007 0.000003393 0.000000833 16 6 -0.000000910 0.000003055 0.000001163 17 6 -0.000000209 0.000004044 0.000001543 18 6 -0.000001114 0.000001645 0.000000359 19 6 -0.000003136 -0.000005886 -0.000002638 20 6 -0.000001637 -0.000000225 -0.000000280 21 6 -0.000000846 -0.000000057 -0.000000130 22 6 -0.000001347 -0.000001866 -0.000000929 23 6 -0.000002765 -0.000003928 -0.000001876 24 6 -0.000003508 -0.000004188 -0.000002075 25 6 -0.000002836 -0.000002397 -0.000001234 26 6 0.000000194 0.000000818 0.000000326 27 6 -0.000001206 -0.000000863 -0.000000524 28 6 -0.000001381 -0.000000711 -0.000000466 29 6 -0.000000036 0.000001038 0.000000398 30 6 0.000001406 0.000002722 0.000001175 31 6 0.000001421 0.000002596 0.000001126 32 1 0.000006570 -0.000006636 -0.000001755 33 1 0.000006820 0.000000869 0.000001177 34 1 -0.000001349 -0.000001105 -0.000000717 35 1 -0.000000127 0.000004732 0.000001810 36 1 0.000000129 0.000004798 0.000001896 37 1 0.000000139 0.000001587 0.000000624 38 1 -0.000000787 -0.000001710 -0.000000753 39 1 -0.000004411 -0.000005831 -0.000002779 40 1 -0.000003511 -0.000002527 -0.000001381 41 1 -0.000002291 -0.000002219 -0.000001135 42 1 -0.000000173 0.000001055 0.000000412 43 1 0.000002401 0.000004155 0.000001898 44 1 0.000004072 0.000002309 0.000001420 45 1 0.000003152 0.000000062 0.000000383 46 1 -0.000005041 0.000001765 0.000000055 47 1 -0.000004972 0.000005020 0.000001317 48 1 -0.000004196 0.000003471 0.000000802 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007424 RMS 0.000002782 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 0.000000043 Search for a local minimum. Step number 251 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 251 DE= 1.46D-11 DEPred=-4.08D-11 R=-3.56D-01 Trust test=-3.56D-01 RLast= 1.63D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-3.33118746D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18302827D-03 Quartic linear search produced a step of -0.68270. 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 3.27146 0.00000 -0.00000 -0.00000 -0.00000 3.27145 R2 3.23498 0.00000 0.00000 -0.00000 0.00000 3.23498 R3 2.56207 0.00000 0.00000 -0.00000 0.00000 2.56207 R4 2.53989 -0.00000 -0.00000 0.00000 0.00000 2.53989 R5 2.65512 -0.00000 -0.00000 0.00000 -0.00000 2.65512 R6 1.83792 -0.00000 0.00000 0.00000 0.00000 1.83792 R7 2.54863 -0.00000 0.00000 -0.00000 0.00000 2.54863 R8 2.53712 0.00000 0.00000 -0.00000 0.00000 2.53712 R9 2.72579 -0.00000 -0.00000 -0.00000 -0.00000 2.72579 R10 2.49241 -0.00000 -0.00000 -0.00000 -0.00000 2.49241 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49187 -0.00000 -0.00000 0.00000 -0.00000 2.49187 R13 2.45953 -0.00000 0.00000 -0.00000 0.00000 2.45953 R14 2.60092 -0.00000 -0.00000 0.00000 -0.00000 2.60092 R15 2.19096 -0.00000 0.00000 -0.00000 -0.00000 2.19096 R16 2.03606 0.00000 -0.00000 0.00000 0.00000 2.03606 R17 2.03570 -0.00000 -0.00000 0.00000 -0.00000 2.03570 R18 2.92501 -0.00000 -0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 -0.00000 -0.00000 -0.00000 2.05280 R20 2.05480 -0.00000 0.00000 -0.00000 0.00000 2.05480 R21 2.94839 0.00000 0.00000 -0.00000 0.00000 2.94839 R22 2.86644 0.00000 0.00000 -0.00000 0.00000 2.86644 R23 2.88950 -0.00000 -0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 0.00000 -0.00000 -0.00000 -0.00000 2.83392 R25 2.05907 0.00000 -0.00000 0.00000 -0.00000 2.05907 R26 2.05670 -0.00000 -0.00000 -0.00000 -0.00000 2.05670 R27 2.05669 0.00000 -0.00000 0.00000 -0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58397 -0.00000 -0.00000 0.00000 -0.00000 2.58397 R30 2.03355 0.00000 0.00000 -0.00000 0.00000 2.03355 R31 2.77040 -0.00000 -0.00000 0.00000 -0.00000 2.77040 R32 2.69667 0.00000 -0.00000 0.00000 0.00000 2.69667 R33 2.64352 -0.00000 -0.00000 0.00000 -0.00000 2.64352 R34 2.64236 0.00000 0.00000 0.00000 0.00000 2.64236 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 -0.00000 0.00000 2.04203 R37 2.64321 -0.00000 -0.00000 0.00000 -0.00000 2.64321 R38 2.04119 0.00000 -0.00000 0.00000 0.00000 2.04119 R39 2.64087 -0.00000 -0.00000 0.00000 0.00000 2.64087 R40 2.61221 -0.00000 -0.00000 0.00000 -0.00000 2.61221 R41 2.04143 0.00000 -0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 0.00000 2.04024 R43 2.62874 0.00000 0.00000 -0.00000 0.00000 2.62874 R44 2.62672 0.00000 0.00000 -0.00000 0.00000 2.62672 R45 2.61242 0.00000 -0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 -0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 -0.00000 -0.00000 0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 -0.00000 0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 -0.00000 0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 -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 0.000236 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.306331D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902554 8.103178 6.706902 2 9 0 -1.698147 11.030762 3.033305 3 9 0 2.321065 9.169924 -0.074327 4 8 0 1.177348 8.315357 4.492195 5 7 0 1.079657 11.286628 4.980823 6 7 0 2.365374 11.070334 5.325899 7 7 0 2.158750 13.024927 4.211953 8 7 0 -0.480472 7.326283 6.511767 9 7 0 3.576949 4.014927 12.028657 10 6 0 2.968328 12.140042 4.844503 11 6 0 0.977422 12.448240 4.315436 12 6 0 0.046899 10.313789 5.240811 13 6 0 0.063489 9.133613 4.239443 14 6 0 -1.258087 8.319199 4.395837 15 6 0 -1.262386 7.089510 3.487068 16 6 0 -1.427845 7.895337 5.824283 17 6 0 -2.170503 7.374888 8.072269 18 6 0 -0.877180 7.027862 7.795472 19 6 0 2.820675 4.525105 11.313119 20 6 0 0.069115 6.385339 8.712502 21 6 0 -0.209273 6.270946 10.078634 22 6 0 0.686442 5.660020 10.934120 23 6 0 1.889784 5.153190 10.432590 24 6 0 2.181264 5.264665 9.070389 25 6 0 1.275626 5.875332 8.223209 26 6 0 0.192689 9.629690 2.811837 27 6 0 1.221299 9.171737 1.994941 28 6 0 1.317617 9.628087 0.693560 29 6 0 0.423888 10.533466 0.153336 30 6 0 -0.604502 11.000347 0.960152 31 6 0 -0.698089 10.542380 2.259007 32 1 0 4.028992 12.289419 4.960901 33 1 0 0.037742 12.824079 3.946384 34 1 0 0.992102 7.854253 5.328248 35 1 0 -2.085126 8.974979 4.125256 36 1 0 -2.727335 7.232254 8.981995 37 1 0 -1.127397 6.672906 10.482568 38 1 0 0.464639 5.578257 11.988085 39 1 0 3.110503 4.871982 8.683978 40 1 0 1.494758 5.956413 7.169144 41 1 0 1.937720 8.464939 2.381636 42 1 0 0.534352 10.864923 -0.868194 43 1 0 -1.329105 11.713518 0.596332 44 1 0 -0.907574 10.831507 5.209351 45 1 0 0.199074 9.921001 6.243255 46 1 0 -0.411914 6.452172 3.721648 47 1 0 -2.177874 6.517974 3.627582 48 1 0 -1.197558 7.387330 2.442093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849398 0.000000 3 F 8.626077 5.410560 0.000000 4 O 4.647101 4.215477 4.784506 0.000000 5 N 5.382537 3.402129 5.619259 3.012764 0.000000 6 N 6.201793 4.665806 5.725030 3.113898 1.348677 7 N 7.487669 4.499062 5.767113 4.818893 2.185701 8 N 2.551103 5.225475 7.390822 2.793797 4.523508 9 N 9.328388 12.568410 13.214895 9.002780 10.430056 10 C 7.364242 5.127078 5.782339 4.237918 2.077012 11 C 6.297054 3.288126 5.641167 4.141490 1.342585 12 C 3.966799 2.903845 5.893298 2.414968 1.442428 13 C 3.993440 2.856099 4.868940 1.405029 2.493534 14 C 2.844636 3.066385 5.789338 2.437343 3.822681 15 C 3.752999 3.991147 5.463769 2.909516 5.033117 16 C 1.731179 4.206365 7.104400 2.955994 4.301145 17 C 1.711879 6.243372 9.474353 4.990944 5.951663 18 C 2.538391 6.274984 8.760762 4.097605 5.467042 19 C 8.171609 11.458562 12.308448 7.974430 9.425885 20 C 3.975452 7.546949 9.488602 4.771178 6.242536 21 C 4.688221 8.631874 10.857684 6.108243 7.266780 22 C 6.059644 9.846523 11.669505 6.984999 8.200920 23 C 6.749051 10.107844 11.256797 6.767212 8.246037 24 C 6.283982 9.205655 9.944669 5.592355 7.362210 25 C 4.971888 7.896637 8.988681 4.459131 6.311386 26 C 5.204066 2.363748 3.615427 2.349602 2.869957 27 C 6.352209 3.613493 2.343365 2.640378 3.661737 28 C 7.503031 4.066538 1.344051 4.021512 4.603042 29 C 7.740848 3.611724 2.347415 4.930862 4.929697 30 C 6.833722 2.344130 3.602713 4.781159 4.368540 31 C 5.531107 1.355791 4.055043 3.669335 3.335050 32 H 8.283687 6.172516 6.164559 4.913728 3.115215 33 H 6.209082 2.657632 5.893432 4.682433 2.125889 34 H 4.138961 4.753357 5.717075 0.972583 3.451024 35 H 2.844841 2.359736 6.090075 3.348653 4.011429 36 H 2.442388 7.132657 10.547885 6.047972 6.851314 37 H 4.410500 8.649172 11.383102 6.625259 7.511771 38 H 6.753082 10.704930 12.721957 8.011744 9.059000 39 H 7.106779 9.642810 9.787922 5.758903 7.680193 40 H 4.915142 7.283462 7.967265 3.582098 5.776872 41 H 6.501311 4.497515 2.583741 2.248332 3.931154 42 H 8.764795 4.498138 2.587584 5.970553 5.889498 43 H 7.269757 2.557575 4.499266 5.745220 5.020770 44 H 3.696808 2.323765 6.411101 3.345478 2.051449 45 H 3.624851 3.890346 6.706624 2.569304 2.057692 46 H 4.223842 4.805381 5.409693 2.567285 5.213661 47 H 3.538395 4.576959 6.401361 3.903287 5.931511 48 H 4.648445 3.724877 4.678752 3.271747 5.180287 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850055 6.687988 0.000000 9 N 9.806815 12.012171 7.606827 0.000000 10 C 1.318929 1.355934 6.151932 10.862779 0.000000 11 C 2.201379 1.318640 5.760535 11.720583 2.082932 12 C 2.440272 3.587302 3.289170 9.910185 3.467998 13 C 3.198428 4.419637 2.953945 9.960783 4.224074 14 C 4.643622 5.818287 2.463276 10.008210 5.715131 15 C 5.691124 6.889035 3.133090 10.287418 6.726771 16 C 4.971669 6.463433 1.301527 8.865653 6.189009 17 C 6.463207 8.097371 2.300812 7.744389 7.715747 18 C 5.740603 7.617301 1.376347 6.843748 7.044894 19 C 8.882236 11.095570 6.465071 1.159408 9.992600 20 C 6.220213 8.288887 2.455739 5.377791 7.515548 21 C 7.228514 9.254282 3.729588 4.819511 8.481719 22 C 7.971352 10.079538 4.867785 3.501338 9.180475 23 C 7.830521 10.036579 5.070828 2.586425 9.011441 24 C 6.910926 9.155686 4.228670 3.501590 8.108539 25 C 6.047313 8.245410 2.849240 4.820646 7.316248 26 C 3.621674 4.165736 4.410024 11.310551 4.258846 27 C 4.001107 4.543240 5.167538 11.524636 4.470229 28 C 4.963510 4.962369 6.510219 12.848991 5.124948 29 C 5.550946 5.068481 7.178686 13.908860 5.573357 30 C 5.280607 4.723208 6.658420 13.740175 5.399278 31 C 4.366848 4.258939 5.336347 12.503185 4.762344 32 H 2.094521 2.144691 6.882817 10.891498 1.077437 33 H 3.224369 2.146985 6.088965 12.467970 3.140519 34 H 3.497006 5.416922 1.961617 8.143546 4.744203 35 H 5.063497 5.866863 3.314898 10.914438 6.006025 36 H 7.350753 8.954451 3.340548 7.705669 8.581713 37 H 7.624174 9.511442 4.075865 5.620153 8.857331 38 H 8.840838 10.899135 5.825710 3.483120 10.017797 39 H 7.088827 9.347478 4.861810 3.484106 8.221099 40 H 5.505244 7.690888 2.492032 5.632029 6.768503 41 H 3.954700 4.918577 4.919570 10.749636 4.542494 42 H 6.462323 5.754318 8.247161 14.916722 6.339170 43 H 6.035865 5.192075 7.413527 14.629960 6.057790 44 H 3.283718 3.899774 3.763682 10.633891 4.107066 45 H 2.618274 4.195339 2.695634 8.930993 3.814370 46 H 5.622665 7.074589 2.924642 9.531925 6.711088 47 H 6.652019 7.841443 3.442827 10.486243 7.718286 48 H 5.880079 6.795565 4.132818 11.228144 6.761246 11 12 13 14 15 11 C 0.000000 12 C 2.505608 0.000000 13 C 3.439157 1.547846 0.000000 14 C 4.696056 2.528904 1.560222 0.000000 15 C 5.866764 3.896898 2.549975 1.529057 0.000000 16 C 5.365711 2.892096 2.503822 1.499645 2.477762 17 C 7.054228 4.644477 4.772252 3.903893 4.682968 18 C 6.703037 4.263512 4.238442 3.656523 4.326030 19 C 10.730387 8.836041 8.881290 8.881455 9.192096 20 C 7.544400 5.242695 5.249886 4.912726 5.438190 21 C 8.531217 6.309892 6.508872 6.131030 6.725164 22 C 9.485335 7.381081 7.567868 7.321310 7.829429 23 C 9.563981 7.548681 7.585130 7.508335 7.869294 24 C 8.698423 6.686916 6.541542 6.558259 6.808984 25 C 7.652629 5.486745 5.287350 5.200093 5.508790 26 C 3.289505 2.527679 1.516853 2.516186 3.004280 27 C 4.022393 3.635818 2.525820 3.555064 3.568025 28 C 4.602932 4.770996 3.793498 4.696200 4.572141 29 C 4.614742 5.106151 4.334252 5.072556 5.081153 30 C 3.982061 4.384031 3.832056 4.406774 4.702420 31 C 3.266273 3.081950 2.546910 3.134035 3.707948 32 H 3.123128 4.454047 5.119064 6.635898 7.563724 33 H 1.077244 2.824390 3.702172 4.709046 5.898015 34 H 4.704330 2.636356 1.919526 2.479701 3.009567 35 H 4.634535 2.753617 2.157487 1.089612 2.153875 36 H 7.918870 5.584683 5.821998 4.936900 5.688644 37 H 8.707368 6.489300 6.815416 6.306794 7.009194 38 H 10.311603 8.253816 8.534808 8.253653 8.805328 39 H 9.001882 7.131222 6.870203 7.025385 7.144751 40 H 7.110212 4.980110 4.552613 4.566416 4.737451 41 H 4.530833 3.894654 2.722372 3.780400 3.654375 42 H 5.438127 6.153154 5.413603 6.115846 6.037410 43 H 4.437525 5.042204 4.676269 5.095359 5.453647 44 H 2.639340 1.086296 2.183238 2.663899 4.134573 45 H 3.272498 1.087351 2.157226 2.846408 4.213048 46 H 6.183500 4.174979 2.772047 2.157853 1.088361 47 H 6.752562 4.686185 3.498521 2.163477 1.088354 48 H 5.818313 4.236231 2.805390 2.165446 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715938 6.598199 5.684343 0.000000 20 C 3.586473 2.530809 1.466033 4.218384 0.000000 21 C 4.714135 3.015065 2.496367 3.708436 1.398893 22 C 5.964670 4.392392 3.763910 2.446757 2.417182 23 C 6.305753 5.195478 4.257332 1.427017 2.791367 24 C 5.521169 4.938336 3.753446 2.446555 2.417678 25 C 4.140533 3.761284 2.479084 3.709155 1.398279 26 C 3.835224 6.192007 5.722827 10.258406 6.734904 27 C 4.828149 7.187970 6.530389 10.534593 7.363231 28 C 6.071598 8.466949 7.874990 11.877485 8.739428 29 C 6.522904 8.911620 8.507895 12.899060 9.517990 30 C 5.829129 8.135018 7.910537 12.682449 9.047153 31 C 4.500064 6.781963 6.560210 11.426558 7.714738 32 H 7.059069 8.500998 7.732354 10.104221 8.038239 33 H 5.474207 7.182823 7.017741 11.440562 8.010882 34 H 2.470603 4.214441 3.203800 7.088412 3.802998 35 H 2.117626 4.259870 4.326764 9.774131 5.691205 36 H 3.478433 1.076107 2.207416 6.598727 2.934284 37 H 4.825373 2.718527 2.721963 4.570573 2.155798 38 H 6.851483 5.050295 4.634634 2.667511 3.396655 39 H 6.157526 5.876033 4.619402 2.667716 3.397220 40 H 3.756286 4.032598 2.677010 4.580308 2.144386 41 H 4.848019 7.102746 6.268849 9.801698 6.920714 42 H 7.580099 9.971382 9.579905 13.921385 10.586447 43 H 6.474545 8.684544 8.601584 13.555202 9.809013 44 H 3.044655 4.662565 4.599638 9.535541 5.744075 45 H 2.631676 3.929743 3.455135 7.854426 4.314508 46 H 2.745161 4.782462 4.140523 8.473113 5.014427 47 H 2.699104 4.526543 4.395804 9.382136 5.560842 48 H 3.427872 5.713638 5.374991 10.150548 6.475066 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782773 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015552 9.053925 8.999726 7.885262 6.674647 27 C 8.706734 9.619104 9.369606 8.139332 7.047025 28 C 10.083720 11.000591 10.733163 9.484546 8.413118 29 C 10.820421 11.834049 11.694412 10.505354 9.356629 30 C 10.279599 11.387083 11.407795 10.316709 9.085849 31 C 8.923601 10.050470 10.126594 9.085146 7.826148 32 H 8.965272 9.528952 9.243449 8.345608 7.704816 33 H 8.978254 10.028609 10.214865 9.380557 8.252797 34 H 5.149401 6.027760 5.844304 4.703583 3.518141 35 H 6.802450 8.064191 8.377854 7.511515 6.139681 36 H 2.909874 4.235161 5.267307 5.289004 4.294262 37 H 1.080595 2.125994 3.378671 3.863241 3.393426 38 H 2.140089 1.080150 2.152043 3.399720 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383976 2.136478 1.079651 41 H 8.286553 9.087257 8.705621 7.418927 6.424049 42 H 11.894984 12.899952 12.734552 11.526086 10.397073 43 H 10.990436 12.148134 12.253617 11.212496 9.951799 44 H 6.707926 7.877700 8.206749 7.445688 6.197852 45 H 5.310347 6.355919 6.568185 5.796830 4.631050 46 H 6.362796 7.338504 7.212622 6.061664 4.841961 47 H 6.749258 7.894675 8.044663 7.084985 5.784413 48 H 7.780731 8.868347 8.852746 7.736695 6.467154 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390003 2.373276 2.711019 2.385951 1.380404 32 H 5.139052 5.138093 5.713531 6.260417 6.255954 33 H 3.393423 4.306801 4.736381 4.447834 3.557535 34 H 3.181755 3.591550 4.973206 5.854977 5.614918 35 H 2.709641 3.938198 4.876653 4.949765 4.038842 36 H 7.234990 8.256648 9.528893 9.938482 9.113446 37 H 8.326182 9.154253 10.513603 11.135683 10.472657 38 H 10.034521 10.646529 12.028923 12.830317 12.335211 39 H 8.101325 8.173139 9.470045 10.584996 10.536394 40 H 5.845894 6.097990 7.446191 8.444983 8.270414 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140641 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898795 4.197543 5.176104 5.236879 4.263338 45 H 3.443767 4.433341 5.668867 6.124766 5.451779 46 H 3.360048 3.611778 4.716676 5.485287 5.324363 47 H 3.995971 4.611112 5.522657 5.913013 5.448151 48 H 2.664146 3.038902 3.795322 4.214933 3.949905 31 32 33 34 35 31 C 0.000000 32 H 5.718187 0.000000 33 H 2.931695 4.152732 0.000000 34 H 4.416221 5.387795 5.245905 0.000000 35 H 2.804194 7.004731 4.399333 3.488918 0.000000 36 H 7.763590 9.348372 8.016952 5.250806 5.199753 37 H 9.098576 9.413945 9.050755 5.696917 6.828777 38 H 10.984053 10.350151 10.832965 7.057748 8.936616 39 H 9.377581 8.350047 9.753076 4.964120 8.038102 40 H 7.067469 7.169773 7.724889 2.691349 5.585031 41 H 3.358316 5.064847 5.006042 3.154306 4.414027 42 H 3.376734 6.944065 5.221597 6.904315 5.947108 43 H 2.129375 6.934719 3.784768 6.532455 4.530394 44 H 2.971869 5.153340 2.541465 3.533687 2.451242 45 H 4.131010 4.682105 3.705334 2.395324 3.255526 46 H 4.353276 7.438470 6.391704 2.553087 3.054028 47 H 4.500956 8.579772 6.691602 3.837532 2.508616 48 H 3.199583 7.595505 5.774694 3.652741 2.478193 36 37 38 39 40 36 H 0.000000 37 H 2.263712 0.000000 38 H 4.686254 2.449371 0.000000 39 H 6.303971 4.943486 4.291451 0.000000 40 H 4.768676 4.285771 4.942301 2.466038 0.000000 41 H 8.176000 8.844852 10.138381 7.348759 5.423020 42 H 10.993685 12.213689 13.900993 11.567017 9.466502 43 H 9.610209 11.098924 13.062580 11.485937 9.182611 44 H 5.522590 6.719308 8.685093 7.983352 5.777416 45 H 4.826378 5.502855 7.206457 6.318714 4.272474 46 H 5.800082 6.802255 8.358592 6.287220 3.970693 47 H 5.429718 6.936738 8.818387 7.499557 5.132859 48 H 6.718227 8.072457 9.857059 7.990463 5.625043 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517424 0.000000 44 H 4.657500 6.246344 4.715462 0.000000 45 H 4.478293 7.181651 6.118512 1.767102 0.000000 46 H 3.371593 6.436959 6.187940 4.651614 4.331810 47 H 4.720293 6.816461 6.074749 4.766783 4.906344 48 H 3.315850 5.104035 4.705321 4.427659 4.776913 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389121 0.0704130 0.0657430 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6405121081 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6006602687 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= -0.000006 0.000011 -0.000012 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000009 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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 188. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2384 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 188. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2545 484. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 -0.000000075 0.000005598 0.000002184 2 9 0.000002826 0.000004297 0.000002051 3 9 -0.000002812 -0.000002357 -0.000001175 4 8 -0.000001056 -0.000001366 -0.000000662 5 7 0.000004706 -0.000001323 0.000000149 6 7 0.000004871 -0.000003774 -0.000000876 7 7 0.000007297 -0.000003222 -0.000000185 8 7 -0.000001426 0.000001237 0.000000551 9 7 -0.000003659 -0.000007397 -0.000003331 10 6 0.000006051 -0.000004638 -0.000001094 11 6 0.000006489 -0.000000531 0.000000312 12 6 0.000003039 0.000000487 0.000000622 13 6 0.000000340 0.000000619 0.000000469 14 6 -0.000001115 0.000003168 0.000001001 15 6 -0.000004056 0.000003328 0.000000782 16 6 -0.000000803 0.000003122 0.000001195 17 6 -0.000000140 0.000003995 0.000001538 18 6 -0.000001039 0.000001705 0.000000296 19 6 -0.000003031 -0.000006001 -0.000002491 20 6 -0.000001648 -0.000000226 -0.000000316 21 6 -0.000000909 -0.000000085 -0.000000242 22 6 -0.000001511 -0.000001841 -0.000000834 23 6 -0.000002719 -0.000003931 -0.000001940 24 6 -0.000003410 -0.000004163 -0.000002174 25 6 -0.000002979 -0.000002237 -0.000001229 26 6 0.000000179 0.000000837 0.000000431 27 6 -0.000001112 -0.000000893 -0.000000651 28 6 -0.000001339 -0.000000686 -0.000000547 29 6 -0.000000058 0.000000992 0.000000490 30 6 0.000001473 0.000002719 0.000001085 31 6 0.000001326 0.000002761 0.000001078 32 1 0.000006509 -0.000006688 -0.000001754 33 1 0.000006780 0.000000867 0.000001197 34 1 -0.000001329 -0.000001134 -0.000000593 35 1 -0.000000115 0.000004828 0.000001807 36 1 0.000000112 0.000004824 0.000001850 37 1 0.000000146 0.000001503 0.000000616 38 1 -0.000000790 -0.000001754 -0.000000734 39 1 -0.000004381 -0.000005803 -0.000002762 40 1 -0.000003486 -0.000002504 -0.000001367 41 1 -0.000002282 -0.000002260 -0.000001112 42 1 -0.000000179 0.000001056 0.000000430 43 1 0.000002426 0.000004144 0.000001917 44 1 0.000003998 0.000002347 0.000001369 45 1 0.000003110 0.000000074 0.000000455 46 1 -0.000005021 0.000001774 0.000000056 47 1 -0.000004977 0.000005023 0.000001336 48 1 -0.000004223 0.000003508 0.000000802 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007397 RMS 0.000002781 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 0.000000068 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= -2.27D-11 DEPred=-1.31D-11 R= 1.74D+00 Trust test= 1.74D+00 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-1.04884891D-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: 0.29776 0.70224 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002753 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27145 0.00000 0.00000 0.00000 0.00000 3.27146 R2 3.23498 -0.00000 -0.00000 0.00000 -0.00000 3.23498 R3 2.56207 0.00000 -0.00000 0.00000 0.00000 2.56207 R4 2.53989 -0.00000 -0.00000 -0.00000 -0.00000 2.53989 R5 2.65512 -0.00000 0.00000 -0.00000 -0.00000 2.65512 R6 1.83792 0.00000 -0.00000 -0.00000 -0.00000 1.83791 R7 2.54863 0.00000 -0.00000 0.00000 -0.00000 2.54863 R8 2.53712 0.00000 -0.00000 0.00000 0.00000 2.53712 R9 2.72579 0.00000 0.00000 0.00000 0.00000 2.72579 R10 2.49241 -0.00000 0.00000 -0.00000 -0.00000 2.49241 R11 2.56234 -0.00000 -0.00000 0.00000 -0.00000 2.56234 R12 2.49187 -0.00000 0.00000 -0.00000 0.00000 2.49187 R13 2.45953 0.00000 -0.00000 -0.00000 -0.00000 2.45953 R14 2.60092 -0.00000 0.00000 -0.00000 0.00000 2.60092 R15 2.19096 -0.00000 0.00000 -0.00000 -0.00000 2.19096 R16 2.03606 -0.00000 -0.00000 0.00000 -0.00000 2.03606 R17 2.03570 0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92501 -0.00000 0.00000 -0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05480 0.00000 -0.00000 0.00000 -0.00000 2.05480 R21 2.94839 -0.00000 -0.00000 0.00000 -0.00000 2.94839 R22 2.86644 0.00000 -0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05907 0.00000 0.00000 0.00000 0.00000 2.05907 R26 2.05670 -0.00000 0.00000 -0.00000 -0.00000 2.05670 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 -0.00000 0.00000 0.00000 2.05700 R29 2.58397 -0.00000 0.00000 -0.00000 -0.00000 2.58397 R30 2.03355 -0.00000 -0.00000 0.00000 -0.00000 2.03355 R31 2.77040 -0.00000 0.00000 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-0.00000 -0.00000 0.00095 D98 -3.13370 -0.00000 0.00000 0.00000 0.00000 -3.13370 D99 3.14001 0.00000 0.00000 -0.00000 0.00000 3.14001 D100 0.00536 -0.00000 0.00000 0.00000 0.00000 0.00536 D101 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D102 -0.00917 0.00000 0.00000 -0.00000 0.00000 -0.00917 D103 -0.00150 -0.00000 -0.00000 -0.00000 -0.00000 -0.00150 D104 3.13876 0.00000 -0.00000 -0.00000 -0.00000 3.13875 D105 0.02865 0.00000 -0.00000 0.00000 -0.00000 0.02865 D106 -3.13394 0.00000 -0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11940 0.00000 -0.00000 0.00000 -0.00000 -3.11940 D108 0.00120 -0.00000 0.00000 -0.00000 0.00000 0.00120 D109 3.14133 0.00000 -0.00000 0.00000 -0.00000 3.14133 D110 -0.00129 0.00000 -0.00000 0.00000 0.00000 -0.00129 D111 0.00109 -0.00000 -0.00000 0.00000 0.00000 0.00109 D112 -3.14153 -0.00000 -0.00000 0.00000 0.00000 -3.14153 D113 -3.13827 -0.00000 0.00000 0.00000 0.00000 -3.13827 D114 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D115 0.00435 -0.00000 0.00000 -0.00000 0.00000 0.00435 D116 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D117 -0.00453 -0.00000 -0.00000 0.00000 -0.00000 -0.00453 D118 3.13423 -0.00000 -0.00000 -0.00000 -0.00000 3.13423 D119 3.14144 -0.00000 0.00000 0.00000 0.00000 3.14144 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12265 0.00000 0.00000 -0.00000 0.00000 3.12265 D122 0.00187 0.00000 -0.00000 0.00000 -0.00000 0.00187 D123 -0.01617 0.00000 0.00000 -0.00000 0.00000 -0.01617 D124 -3.13695 0.00000 -0.00000 0.00000 0.00000 -3.13695 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-4.211465D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902566 8.103149 6.706892 2 9 0 -1.698135 11.030773 3.033319 3 9 0 2.321051 9.169919 -0.074337 4 8 0 1.177344 8.315340 4.492186 5 7 0 1.079673 11.286616 4.980818 6 7 0 2.365395 11.070310 5.325866 7 7 0 2.158760 13.024919 4.211950 8 7 0 -0.480471 7.326289 6.511770 9 7 0 3.576955 4.014962 12.028675 10 6 0 2.968346 12.140022 4.844472 11 6 0 0.977431 12.448238 4.315449 12 6 0 0.046914 10.313779 5.240814 13 6 0 0.063491 9.133607 4.239442 14 6 0 -1.258091 8.319203 4.395838 15 6 0 -1.262405 7.089518 3.487062 16 6 0 -1.427847 7.895334 5.824282 17 6 0 -2.170515 7.374861 8.072260 18 6 0 -0.877185 7.027854 7.795470 19 6 0 2.820679 4.525132 11.313133 20 6 0 0.069112 6.385340 8.712504 21 6 0 -0.209294 6.270915 10.078629 22 6 0 0.686423 5.659998 10.934120 23 6 0 1.889786 5.153208 10.432600 24 6 0 2.181285 5.264714 9.070406 25 6 0 1.275644 5.875372 8.223222 26 6 0 0.192689 9.629689 2.811837 27 6 0 1.221293 9.171731 1.994935 28 6 0 1.317609 9.628087 0.693556 29 6 0 0.423885 10.533474 0.153340 30 6 0 -0.604498 11.000360 0.960162 31 6 0 -0.698083 10.542388 2.259015 32 1 0 4.029013 12.289391 4.960850 33 1 0 0.037745 12.824086 3.946421 34 1 0 0.992101 7.854242 5.328243 35 1 0 -2.085125 8.974991 4.125264 36 1 0 -2.727350 7.232216 8.981982 37 1 0 -1.127436 6.672843 10.482555 38 1 0 0.464604 5.578211 11.988080 39 1 0 3.110541 4.872062 8.684003 40 1 0 1.494792 5.956476 7.169162 41 1 0 1.937710 8.464926 2.381625 42 1 0 0.534348 10.864936 -0.868189 43 1 0 -1.329097 11.713539 0.596347 44 1 0 -0.907557 10.831501 5.209364 45 1 0 0.199097 9.920988 6.243255 46 1 0 -0.411936 6.452174 3.721633 47 1 0 -2.177896 6.517988 3.627581 48 1 0 -1.197584 7.387344 2.442089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849410 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647108 4.215477 4.784506 0.000000 5 N 5.382566 3.402120 5.619254 3.012770 0.000000 6 N 6.201830 4.665791 5.725002 3.113896 1.348677 7 N 7.487696 4.499047 5.767116 4.818906 2.185701 8 N 2.551103 5.225469 7.390825 2.793796 4.523500 9 N 9.328389 12.568397 13.214907 9.002780 10.430036 10 C 7.364276 5.127060 5.782317 4.237922 2.077012 11 C 6.297077 3.288117 5.641180 4.141503 1.342585 12 C 3.966826 2.903844 5.893297 2.414969 1.442428 13 C 3.993451 2.856099 4.868940 1.405029 2.493534 14 C 2.844635 3.066384 5.789338 2.437343 3.822680 15 C 3.752983 3.991144 5.463771 2.909517 5.033117 16 C 1.731180 4.206366 7.104401 2.955995 4.301149 17 C 1.711879 6.243377 9.474357 4.990951 5.951685 18 C 2.538391 6.274983 8.760766 4.097609 5.467048 19 C 8.171609 11.458550 12.308459 7.974431 9.425868 20 C 3.975452 7.546943 9.488608 4.771180 6.242533 21 C 4.688220 8.631876 10.857697 6.108256 7.266799 22 C 6.059643 9.846522 11.669519 6.985009 8.200931 23 C 6.749051 10.107834 11.256806 6.767213 8.246023 24 C 6.283983 9.205637 9.944671 5.592344 7.362172 25 C 4.971889 7.896620 8.988682 4.459118 6.311351 26 C 5.204074 2.363748 3.615427 2.349602 2.869952 27 C 6.352214 3.613493 2.343365 2.640379 3.661733 28 C 7.503034 4.066538 1.344051 4.021513 4.603037 29 C 7.740853 3.611725 2.347415 4.930862 4.929688 30 C 6.833729 2.344130 3.602713 4.781159 4.368529 31 C 5.531116 1.355791 4.055043 3.669335 3.335042 32 H 8.283723 6.172496 6.164524 4.913731 3.115215 33 H 6.209097 2.657631 5.893464 4.682450 2.125890 34 H 4.138969 4.753356 5.717078 0.972583 3.451023 35 H 2.844841 2.359734 6.090077 3.348653 4.011425 36 H 2.442387 7.132665 10.547889 6.047980 6.851342 37 H 4.410498 8.649183 11.383120 6.625280 7.511813 38 H 6.753080 10.704934 12.721975 8.011760 9.059024 39 H 7.106781 9.642785 9.787920 5.758883 7.680137 40 H 4.915146 7.283438 7.967258 3.582068 5.776813 41 H 6.501315 4.497515 2.583741 2.248332 3.931154 42 H 8.764799 4.498138 2.587584 5.970553 5.889489 43 H 7.269765 2.557575 4.499266 5.745220 5.020759 44 H 3.696831 2.323767 6.411104 3.345478 2.051449 45 H 3.624888 3.890347 6.706621 2.569303 2.057693 46 H 4.223829 4.805378 5.409690 2.567285 5.213662 47 H 3.538367 4.576958 6.401364 3.903287 5.931510 48 H 4.648429 3.724873 4.678757 3.271751 5.180286 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850054 6.687982 0.000000 9 N 9.806807 12.012152 7.606828 0.000000 10 C 1.318929 1.355934 6.151930 10.862770 0.000000 11 C 2.201379 1.318640 5.760527 11.720559 2.082932 12 C 2.440272 3.587302 3.289159 9.910163 3.467998 13 C 3.198421 4.419640 2.953941 9.960778 4.224071 14 C 4.643619 5.818286 2.463278 10.008214 5.715129 15 C 5.691119 6.889036 3.133103 10.287441 6.726768 16 C 4.971678 6.463437 1.301527 8.865654 6.189016 17 C 6.463242 8.097393 2.300812 7.744388 7.715780 18 C 5.740620 7.617308 1.376347 6.843749 7.044910 19 C 8.882230 11.095555 6.465073 1.159408 9.992594 20 C 6.220223 8.288886 2.455740 5.377791 7.515556 21 C 7.228553 9.254306 3.729589 4.819511 8.481758 22 C 7.971382 10.079554 4.867786 3.501338 9.180506 23 C 7.830519 10.036567 5.070830 2.586426 9.011439 24 C 6.910892 9.155648 4.228671 3.501590 8.108504 25 C 6.047281 8.245376 2.849240 4.820646 7.316217 26 C 3.621655 4.165734 4.410022 11.310548 4.258832 27 C 4.001084 4.543243 5.167539 11.524641 4.470213 28 C 4.963483 4.962368 6.510221 12.848997 5.124924 29 C 5.550917 5.068472 7.178686 13.908862 5.573329 30 C 5.280581 4.723194 6.658418 13.740171 5.399251 31 C 4.366827 4.258928 5.336344 12.503179 4.762323 32 H 2.094521 2.144691 6.882818 10.891496 1.077437 33 H 3.224369 2.146985 6.088953 12.467939 3.140519 34 H 3.497004 5.416928 1.961617 8.143545 4.744205 35 H 5.063491 5.866856 3.314897 10.914437 6.006017 36 H 7.350796 8.954479 3.340548 7.705669 8.581754 37 H 7.624239 9.511490 4.075867 5.620152 8.857395 38 H 8.840885 10.899166 5.825711 3.483120 10.017845 39 H 7.088766 9.347418 4.861809 3.484106 8.221037 40 H 5.505178 7.690829 2.492031 5.632028 6.768440 41 H 3.954681 4.918587 4.919572 10.749645 4.542484 42 H 6.462293 5.754307 8.247162 14.916725 6.339139 43 H 6.035840 5.192056 7.413525 14.629954 6.057761 44 H 3.283720 3.899771 3.763665 10.633863 4.107066 45 H 2.618280 4.195339 2.695622 8.930965 3.814373 46 H 5.622661 7.074594 2.924660 9.531957 6.711087 47 H 6.652015 7.841443 3.442839 10.486269 7.718283 48 H 5.880071 6.795566 4.132830 11.228171 6.761240 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439163 1.547847 0.000000 14 C 4.696057 2.528904 1.560222 0.000000 15 C 5.866768 3.896899 2.549975 1.529057 0.000000 16 C 5.365713 2.892099 2.503823 1.499645 2.477762 17 C 7.054243 4.644493 4.772260 3.903892 4.682961 18 C 6.703037 4.263512 4.238444 3.656524 4.326035 19 C 10.730366 8.836021 8.881285 8.881459 9.192118 20 C 7.544393 5.242686 5.249884 4.912728 5.438202 21 C 8.531229 6.309901 6.508880 6.131033 6.725170 22 C 9.485340 7.381082 7.567874 7.321313 7.829439 23 C 9.563963 7.548663 7.585126 7.508339 7.869314 24 C 8.698385 6.686881 6.541528 6.558261 6.809011 25 C 7.652593 5.486710 5.287335 5.200095 5.508816 26 C 3.289512 2.527678 1.516853 2.516186 3.004279 27 C 4.022406 3.635818 2.525820 3.555065 3.568026 28 C 4.602943 4.770995 3.793498 4.696200 4.572142 29 C 4.614747 5.106150 4.334252 5.072557 5.081153 30 C 3.982060 4.384029 3.832056 4.406774 4.702419 31 C 3.266272 3.081949 2.546910 3.134034 3.707946 32 H 3.123128 4.454047 5.119059 6.635895 7.563718 33 H 1.077244 2.824390 3.702184 4.709049 5.898023 34 H 4.704334 2.636351 1.919525 2.479704 3.009576 35 H 4.634529 2.753615 2.157487 1.089612 2.153875 36 H 7.918889 5.584703 5.822007 4.936899 5.688635 37 H 8.707401 6.489327 6.815433 6.306798 7.009191 38 H 10.311620 8.253827 8.534818 8.253656 8.805334 39 H 9.001825 7.131174 6.870181 7.025388 7.144785 40 H 7.110155 4.980057 4.552586 4.566418 4.737487 41 H 4.530849 3.894654 2.722372 3.780401 3.654377 42 H 5.438132 6.153152 5.413603 6.115846 6.037410 43 H 4.437519 5.042202 4.676269 5.095360 5.453645 44 H 2.639337 1.086296 2.183238 2.663895 4.134570 45 H 3.272496 1.087351 2.157227 2.846412 4.213052 46 H 6.183506 4.174979 2.772046 2.157853 1.088361 47 H 6.752563 4.686185 3.498521 2.163478 1.088354 48 H 5.818317 4.236232 2.805392 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715939 6.598199 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714135 3.015062 2.496367 3.708436 1.398893 22 C 5.964671 4.392390 3.763910 2.446757 2.417182 23 C 6.305754 5.195478 4.257332 1.427018 2.791368 24 C 5.521169 4.938337 3.753446 2.446555 2.417678 25 C 4.140534 3.761285 2.479084 3.709155 1.398279 26 C 3.835225 6.192013 5.722829 10.258404 6.734904 27 C 4.828150 7.187975 6.530393 10.534597 7.363235 28 C 6.071599 8.466954 7.874993 11.877491 8.739432 29 C 6.522905 8.911624 8.507897 12.899061 9.517992 30 C 5.829130 8.135022 7.910537 12.682446 9.047152 31 C 4.500065 6.781968 6.560210 11.426553 7.714736 32 H 7.059078 8.501036 7.732375 10.104221 8.038255 33 H 5.474206 7.182828 7.017734 11.440534 8.010867 34 H 2.470606 4.214449 3.203804 7.088412 3.803000 35 H 2.117625 4.259869 4.326763 9.774130 5.691204 36 H 3.478433 1.076107 2.207416 6.598727 2.934284 37 H 4.825374 2.718523 2.721963 4.570572 2.155799 38 H 6.851483 5.050292 4.634634 2.667511 3.396655 39 H 6.157527 5.876034 4.619403 2.667716 3.397220 40 H 3.756287 4.032602 2.677011 4.580308 2.144386 41 H 4.848020 7.102751 6.268854 9.801707 6.920720 42 H 7.580100 9.971386 9.579907 13.921388 10.586449 43 H 6.474546 8.684548 8.601584 13.555196 9.809011 44 H 3.044652 4.662574 4.599630 9.535514 5.744059 45 H 2.631684 3.929769 3.455138 7.854401 4.314498 46 H 2.745163 4.782458 4.140533 8.473144 5.014446 47 H 2.699102 4.526528 4.395806 9.382161 5.560853 48 H 3.427872 5.713631 5.374996 10.150573 6.475078 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015561 9.053932 8.999725 7.885252 6.674636 27 C 8.706746 9.619115 9.369611 8.139328 7.047020 28 C 10.083731 11.000603 10.733168 9.484544 8.413114 29 C 10.820429 11.834057 11.694414 10.505349 9.356623 30 C 10.279605 11.387088 11.407792 10.316699 9.085839 31 C 8.923607 10.050474 10.126589 9.085133 7.826135 32 H 8.965320 9.528993 9.243454 8.345576 7.704787 33 H 8.978255 10.028603 10.214840 9.380517 8.252760 34 H 5.149412 6.027769 5.844304 4.703573 3.518128 35 H 6.802450 8.064190 8.377854 7.511513 6.139679 36 H 2.909870 4.235157 5.267306 5.289006 4.294264 37 H 1.080595 2.125994 3.378670 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399719 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286566 9.087271 8.705629 7.418927 6.424046 42 H 11.894993 12.899961 12.734555 11.526082 10.397068 43 H 10.990440 12.148136 12.253612 11.212484 9.951788 44 H 6.707925 7.877692 8.206725 7.445650 6.197815 45 H 5.310359 6.355921 6.568163 5.796787 4.631007 46 H 6.362808 7.338522 7.212650 6.061702 4.841997 47 H 6.749256 7.894680 8.044685 7.085019 5.784445 48 H 7.780738 8.868359 8.852768 7.736724 6.467180 26 27 28 29 30 26 C 0.000000 27 C 1.391072 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390003 2.373277 2.711019 2.385951 1.380404 32 H 5.139033 5.138069 5.713497 6.260379 6.255920 33 H 3.393444 4.306829 4.736411 4.447861 3.557555 34 H 3.181755 3.591552 4.973208 5.854978 5.614919 35 H 2.709641 3.938199 4.876654 4.949766 4.038842 36 H 7.234997 8.256653 9.528898 9.938486 9.113452 37 H 8.326198 9.154270 10.513620 11.135697 10.472671 38 H 10.034532 10.646544 12.028939 12.830329 12.335220 39 H 8.101308 8.173129 9.470037 10.584985 10.536378 40 H 5.845874 6.097975 7.446180 8.444970 8.270397 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898797 4.197545 5.176107 5.236882 4.263341 45 H 3.443766 4.433339 5.668864 6.124764 5.451778 46 H 3.360045 3.611775 4.716672 5.485282 5.324359 47 H 3.995972 4.611114 5.522660 5.913015 5.448152 48 H 2.664148 3.038906 3.795325 4.214934 3.949904 31 32 33 34 35 31 C 0.000000 32 H 5.718161 0.000000 33 H 2.931711 4.152732 0.000000 34 H 4.416221 5.387797 5.245911 0.000000 35 H 2.804194 7.004722 4.399329 3.488919 0.000000 36 H 7.763597 9.348420 8.016960 5.250814 5.199752 37 H 9.098589 9.414021 9.050773 5.696936 6.828778 38 H 10.984060 10.350212 10.832968 7.057762 8.936616 39 H 9.377562 8.349983 9.753022 4.964102 8.038101 40 H 7.067449 7.169709 7.724838 2.691319 5.585029 41 H 3.358316 5.064829 5.006070 3.154309 4.414028 42 H 3.376734 6.944023 5.221623 6.904316 5.947109 43 H 2.129375 6.934683 3.784781 6.532455 4.530395 44 H 2.971872 5.153341 2.541460 3.533681 2.451238 45 H 4.131009 4.682110 3.705329 2.395317 3.255529 46 H 4.353272 7.438467 6.391714 2.553099 3.054028 47 H 4.500957 8.579768 6.691607 3.837539 2.508617 48 H 3.199581 7.595495 5.774705 3.652753 2.478191 36 37 38 39 40 36 H 0.000000 37 H 2.263702 0.000000 38 H 4.686249 2.449370 0.000000 39 H 6.303974 4.943485 4.291451 0.000000 40 H 4.768680 4.285771 4.942301 2.466037 0.000000 41 H 8.176006 8.844871 10.138399 7.348753 5.423007 42 H 10.993689 12.213704 13.901006 11.567008 9.466491 43 H 9.610215 11.098936 13.062587 11.485920 9.182593 44 H 5.522603 6.719325 8.685094 7.983303 5.777366 45 H 4.826408 5.502890 7.206470 6.318655 4.272410 46 H 5.800076 6.802258 8.358605 6.287266 3.970742 47 H 5.429699 6.936723 8.818386 7.499602 5.132907 48 H 6.718218 8.072455 9.857067 7.990499 5.625077 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657502 6.246347 4.715465 0.000000 45 H 4.478290 7.181648 6.118512 1.767101 0.000000 46 H 3.371591 6.436955 6.187936 4.651611 4.331814 47 H 4.720295 6.816463 6.074750 4.766780 4.906349 48 H 3.315857 5.104035 4.705318 4.427656 4.776917 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389121 0.0704131 0.0657429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6405212139 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6006693733 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= 0.000009 -0.000012 0.000013 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1665. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1270 732. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1665. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3123 455. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000205 0.000005636 0.000002171 2 9 0.000002909 0.000004257 0.000001986 3 9 -0.000002667 -0.000002413 -0.000001299 4 8 -0.000001083 -0.000001321 -0.000000658 5 7 0.000004573 -0.000001231 0.000000085 6 7 0.000004501 -0.000003695 -0.000000870 7 7 0.000007373 -0.000003094 -0.000000296 8 7 -0.000001454 0.000001248 0.000000242 9 7 -0.000003629 -0.000007430 -0.000003308 10 6 0.000006289 -0.000004566 -0.000001037 11 6 0.000006440 -0.000001010 0.000000481 12 6 0.000003140 0.000000589 0.000000601 13 6 0.000000235 0.000000843 0.000000245 14 6 -0.000001132 0.000003148 0.000001083 15 6 -0.000004026 0.000003391 0.000000797 16 6 -0.000000988 0.000003238 0.000000978 17 6 -0.000000265 0.000004008 0.000001527 18 6 -0.000001114 0.000001663 0.000000670 19 6 -0.000003135 -0.000005919 -0.000002593 20 6 -0.000001646 -0.000000245 -0.000000285 21 6 -0.000000854 -0.000000042 -0.000000149 22 6 -0.000001443 -0.000001859 -0.000000867 23 6 -0.000002723 -0.000003949 -0.000001870 24 6 -0.000003391 -0.000004214 -0.000002101 25 6 -0.000002943 -0.000002339 -0.000001257 26 6 0.000000107 0.000000891 0.000000293 27 6 -0.000001373 -0.000000801 -0.000000366 28 6 -0.000001328 -0.000000742 -0.000000413 29 6 -0.000000081 0.000001062 0.000000362 30 6 0.000001303 0.000002737 0.000001326 31 6 0.000001577 0.000002488 0.000001215 32 1 0.000006552 -0.000006662 -0.000001754 33 1 0.000006852 0.000000871 0.000001195 34 1 -0.000001300 -0.000001199 -0.000000605 35 1 -0.000000082 0.000004711 0.000001822 36 1 0.000000124 0.000004813 0.000001861 37 1 0.000000167 0.000001553 0.000000614 38 1 -0.000000778 -0.000001707 -0.000000759 39 1 -0.000004413 -0.000005832 -0.000002776 40 1 -0.000003496 -0.000002518 -0.000001418 41 1 -0.000002267 -0.000002247 -0.000001150 42 1 -0.000000164 0.000001067 0.000000362 43 1 0.000002414 0.000004153 0.000001881 44 1 0.000004096 0.000002337 0.000001409 45 1 0.000003112 0.000000079 0.000000405 46 1 -0.000005021 0.000001754 0.000000055 47 1 -0.000004964 0.000005019 0.000001319 48 1 -0.000004211 0.000003480 0.000000845 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007430 RMS 0.000002782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000198 RMS 0.000000033 Search for a local minimum. Step number 253 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 253 DE= 1.64D-11 DEPred=-4.21D-11 R=-3.89D-01 Trust test=-3.89D-01 RLast= 8.78D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-1.25871743D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18302827D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002021 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 -0.00000 0.00000 -0.00000 -0.00000 3.27145 R2 3.23498 0.00000 0.00000 0.00000 0.00000 3.23498 R3 2.56207 -0.00000 0.00000 -0.00000 -0.00000 2.56207 R4 2.53989 0.00000 0.00000 0.00000 0.00000 2.53989 R5 2.65512 0.00000 0.00000 -0.00000 -0.00000 2.65512 R6 1.83791 0.00000 0.00000 0.00000 0.00000 1.83792 R7 2.54863 0.00000 0.00000 0.00000 0.00000 2.54863 R8 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R9 2.72579 -0.00000 0.00000 -0.00000 -0.00000 2.72579 R10 2.49241 0.00000 0.00000 0.00000 0.00000 2.49241 R11 2.56234 -0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49187 0.00000 0.00000 -0.00000 -0.00000 2.49187 R13 2.45953 0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19096 0.00000 0.00000 -0.00000 -0.00000 2.19096 R16 2.03606 0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92501 0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05480 -0.00000 0.00000 0.00000 0.00000 2.05480 R21 2.94839 -0.00000 0.00000 0.00000 0.00000 2.94839 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 -0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05907 -0.00000 0.00000 -0.00000 -0.00000 2.05907 R26 2.05670 0.00000 0.00000 0.00000 0.00000 2.05670 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58397 -0.00000 0.00000 -0.00000 -0.00000 2.58397 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69667 0.00000 0.00000 0.00000 0.00000 2.69667 R33 2.64352 -0.00000 0.00000 -0.00000 -0.00000 2.64352 R34 2.64236 0.00000 0.00000 0.00000 0.00000 2.64236 R35 2.60987 0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64087 0.00000 0.00000 0.00000 0.00000 2.64087 R40 2.61221 0.00000 0.00000 0.00000 0.00000 2.61221 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62874 -0.00000 0.00000 -0.00000 -0.00000 2.62874 R44 2.62672 -0.00000 0.00000 -0.00000 -0.00000 2.62672 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85433 0.00000 0.00000 0.00000 0.00000 1.85433 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12737 0.00000 0.00000 0.00000 0.00000 2.12737 A5 2.23743 0.00000 0.00000 0.00000 0.00000 2.23743 A6 1.78478 0.00000 0.00000 0.00000 0.00000 1.78478 A7 1.78531 0.00000 0.00000 -0.00000 -0.00000 1.78531 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01154 -0.00000 0.00000 -0.00000 -0.00000 2.01154 A10 2.12122 0.00000 0.00000 0.00000 0.00000 2.12122 A11 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13894 -0.00000 0.00000 -0.00000 -0.00000 2.13894 A14 2.21680 -0.00000 0.00000 0.00000 0.00000 2.21680 A15 1.97138 0.00000 0.00000 0.00000 0.00000 1.97138 A16 1.87805 -0.00000 0.00000 0.00000 0.00000 1.87805 A17 1.88557 -0.00000 0.00000 -0.00000 -0.00000 1.88557 A18 1.93271 -0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.89600 -0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89846 0.00000 0.00000 0.00000 0.00000 1.89846 A21 1.91363 0.00000 0.00000 -0.00000 -0.00000 1.91363 A22 1.92781 0.00000 0.00000 0.00000 0.00000 1.92782 A23 1.86737 -0.00000 0.00000 0.00000 0.00000 1.86737 A24 1.90082 -0.00000 0.00000 -0.00000 -0.00000 1.90082 A25 1.93953 0.00000 0.00000 0.00000 0.00000 1.93953 A26 1.91474 -0.00000 0.00000 -0.00000 -0.00000 1.91474 A27 1.94185 0.00000 0.00000 -0.00000 -0.00000 1.94185 A28 1.91654 -0.00000 0.00000 -0.00000 -0.00000 1.91654 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87955 A30 1.91611 0.00000 0.00000 0.00000 0.00000 1.91611 A31 1.91165 -0.00000 0.00000 0.00000 0.00000 1.91165 A32 1.89729 0.00000 0.00000 0.00000 0.00000 1.89729 A33 1.91840 0.00000 0.00000 0.00000 0.00000 1.91840 A34 1.92619 0.00000 0.00000 -0.00000 -0.00000 1.92619 A35 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A36 1.89860 -0.00000 0.00000 -0.00000 -0.00000 1.89860 A37 1.89715 -0.00000 0.00000 -0.00000 -0.00000 1.89715 A38 1.89412 -0.00000 0.00000 0.00000 0.00000 1.89412 A39 1.98586 -0.00000 0.00000 -0.00000 -0.00000 1.98586 A40 2.15092 0.00000 0.00000 0.00000 0.00000 2.15092 A41 2.14637 -0.00000 0.00000 -0.00000 -0.00000 2.14637 A42 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A43 2.10526 0.00000 0.00000 0.00000 0.00000 2.10526 A44 2.24839 0.00000 0.00000 -0.00000 -0.00000 2.24838 A45 1.98930 -0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08563 -0.00000 0.00000 -0.00000 -0.00000 2.08563 A47 2.20822 0.00000 0.00000 0.00000 0.00000 2.20822 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.09200 -0.00000 0.00000 -0.00000 -0.00000 2.09200 A50 2.07558 0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09869 -0.00000 0.00000 -0.00000 -0.00000 2.09869 A53 2.07607 -0.00000 0.00000 0.00000 0.00000 2.07607 A54 2.08995 -0.00000 0.00000 -0.00000 -0.00000 2.08995 A55 2.09985 0.00000 0.00000 0.00000 0.00000 2.09985 A56 2.09336 -0.00000 0.00000 -0.00000 -0.00000 2.09336 A57 2.09376 0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09498 -0.00000 0.00000 -0.00000 -0.00000 2.09498 A59 2.09444 -0.00000 0.00000 0.00000 0.00000 2.09444 A60 2.08976 -0.00000 0.00000 -0.00000 -0.00000 2.08976 A61 2.09333 -0.00000 0.00000 -0.00000 -0.00000 2.09333 A62 2.10009 0.00000 0.00000 0.00000 0.00000 2.10009 A63 2.10828 0.00000 0.00000 -0.00000 -0.00000 2.10828 A64 2.08217 -0.00000 0.00000 -0.00000 -0.00000 2.08217 A65 2.09272 -0.00000 0.00000 0.00000 0.00000 2.09272 A66 2.10367 0.00000 0.00000 -0.00000 -0.00000 2.10367 A67 2.13468 -0.00000 0.00000 0.00000 0.00000 2.13468 A68 2.04482 0.00000 0.00000 -0.00000 -0.00000 2.04482 A69 2.08939 0.00000 0.00000 0.00000 0.00000 2.08939 A70 2.09042 0.00000 0.00000 -0.00000 -0.00000 2.09042 A71 2.10338 -0.00000 0.00000 -0.00000 -0.00000 2.10338 A72 2.06839 0.00000 0.00000 0.00000 0.00000 2.06839 A73 2.07459 0.00000 0.00000 -0.00000 -0.00000 2.07459 A74 2.14020 -0.00000 0.00000 -0.00000 -0.00000 2.14020 A75 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 A76 2.09992 0.00000 0.00000 -0.00000 -0.00000 2.09992 A77 2.12063 0.00000 0.00000 0.00000 0.00000 2.12063 A78 2.07782 -0.00000 0.00000 -0.00000 -0.00000 2.07782 A79 2.12174 0.00000 0.00000 0.00000 0.00000 2.12174 A80 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A81 2.07383 -0.00000 0.00000 0.00000 0.00000 2.07383 A82 2.05767 -0.00000 0.00000 -0.00000 -0.00000 2.05767 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 A85 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D1 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D2 3.13292 0.00000 0.00000 0.00000 0.00000 3.13292 D3 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D4 -3.12095 0.00000 0.00000 0.00000 0.00000 -3.12095 D5 1.24345 -0.00000 0.00000 0.00001 0.00001 1.24345 D6 -0.85139 0.00000 0.00000 0.00001 0.00001 -0.85139 D7 -2.93463 0.00000 0.00000 0.00001 0.00001 -2.93462 D8 0.00645 0.00000 0.00000 -0.00000 -0.00000 0.00645 D9 3.07608 0.00000 0.00000 0.00000 0.00000 3.07608 D10 -0.00818 0.00000 0.00000 0.00000 0.00000 -0.00818 D11 -3.13728 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12265 -0.00000 0.00000 -0.00000 -0.00000 3.12265 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13695 -0.00000 0.00000 0.00000 0.00000 -3.13695 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-5.145463D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902558 8.103169 6.706899 2 9 0 -1.698142 11.030764 3.033309 3 9 0 2.321062 9.169922 -0.074329 4 8 0 1.177347 8.315352 4.492193 5 7 0 1.079661 11.286625 4.980821 6 7 0 2.365379 11.070329 5.325889 7 7 0 2.158751 13.024926 4.211951 8 7 0 -0.480471 7.326285 6.511768 9 7 0 3.576951 4.014935 12.028661 10 6 0 2.968332 12.140039 4.844494 11 6 0 0.977423 12.448240 4.315440 12 6 0 0.046903 10.313786 5.240812 13 6 0 0.063490 9.133611 4.239443 14 6 0 -1.258088 8.319201 4.395838 15 6 0 -1.262393 7.089513 3.487066 16 6 0 -1.427845 7.895336 5.824283 17 6 0 -2.170506 7.374881 8.072267 18 6 0 -0.877181 7.027860 7.795472 19 6 0 2.820676 4.525111 11.313122 20 6 0 0.069115 6.385340 8.712503 21 6 0 -0.209278 6.270938 10.078633 22 6 0 0.686437 5.660014 10.934120 23 6 0 1.889785 5.153195 10.432593 24 6 0 2.181269 5.264677 9.070393 25 6 0 1.275631 5.875343 8.223212 26 6 0 0.192689 9.629689 2.811837 27 6 0 1.221298 9.171735 1.994940 28 6 0 1.317616 9.628086 0.693560 29 6 0 0.423888 10.533467 0.153337 30 6 0 -0.604500 11.000349 0.960155 31 6 0 -0.698086 10.542381 2.259009 32 1 0 4.028997 12.289414 4.960886 33 1 0 0.037741 12.824081 3.946395 34 1 0 0.992102 7.854250 5.328247 35 1 0 -2.085125 8.974984 4.125259 36 1 0 -2.727339 7.232243 8.981992 37 1 0 -1.127406 6.672890 10.482565 38 1 0 0.464630 5.578245 11.988084 39 1 0 3.110513 4.872003 8.683984 40 1 0 1.494767 5.956430 7.169149 41 1 0 1.937718 8.464935 2.381634 42 1 0 0.534353 10.864926 -0.868192 43 1 0 -1.329102 11.713523 0.596335 44 1 0 -0.907569 10.831505 5.209355 45 1 0 0.199081 9.920998 6.243255 46 1 0 -0.411922 6.452174 3.721642 47 1 0 -2.177881 6.517979 3.627583 48 1 0 -1.197569 7.387335 2.442092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849402 0.000000 3 F 8.626078 5.410560 0.000000 4 O 4.647103 4.215477 4.784506 0.000000 5 N 5.382546 3.402126 5.619258 3.012767 0.000000 6 N 6.201805 4.665801 5.725022 3.113900 1.348677 7 N 7.487677 4.499056 5.767114 4.818899 2.185701 8 N 2.551103 5.225473 7.390823 2.793796 4.523506 9 N 9.328388 12.568406 13.214897 9.002779 10.430052 10 C 7.364253 5.127072 5.782333 4.237921 2.077012 11 C 6.297061 3.288123 5.641172 4.141495 1.342585 12 C 3.966808 2.903845 5.893297 2.414969 1.442428 13 C 3.993444 2.856099 4.868940 1.405029 2.493534 14 C 2.844636 3.066384 5.789338 2.437343 3.822680 15 C 3.752994 3.991144 5.463771 2.909517 5.033117 16 C 1.731179 4.206365 7.104400 2.955994 4.301146 17 C 1.711879 6.243374 9.474354 4.990945 5.951670 18 C 2.538391 6.274984 8.760763 4.097606 5.467044 19 C 8.171609 11.458558 12.308450 7.974430 9.425882 20 C 3.975452 7.546947 9.488603 4.771178 6.242536 21 C 4.688220 8.631875 10.857687 6.108246 7.266785 22 C 6.059644 9.846522 11.669508 6.985001 8.200923 23 C 6.749051 10.107841 11.256798 6.767212 8.246034 24 C 6.283982 9.205650 9.944668 5.592351 7.362200 25 C 4.971888 7.896632 8.988680 4.459126 6.311377 26 C 5.204068 2.363748 3.615427 2.349602 2.869956 27 C 6.352211 3.613493 2.343365 2.640378 3.661736 28 C 7.503032 4.066538 1.344051 4.021512 4.603041 29 C 7.740850 3.611724 2.347415 4.930862 4.929694 30 C 6.833725 2.344130 3.602713 4.781159 4.368536 31 C 5.531110 1.355791 4.055043 3.669335 3.335048 32 H 8.283698 6.172510 6.164549 4.913731 3.115215 33 H 6.209086 2.657631 5.893442 4.682439 2.125889 34 H 4.138963 4.753357 5.717076 0.972583 3.451024 35 H 2.844841 2.359734 6.090077 3.348653 4.011426 36 H 2.442388 7.132660 10.547886 6.047974 6.851323 37 H 4.410500 8.649175 11.383107 6.625264 7.511783 38 H 6.753081 10.704931 12.721961 8.011748 9.059007 39 H 7.106780 9.642802 9.787920 5.758897 7.680179 40 H 4.915143 7.283455 7.967262 3.582089 5.776857 41 H 6.501312 4.497515 2.583741 2.248332 3.931154 42 H 8.764797 4.498138 2.587584 5.970553 5.889495 43 H 7.269760 2.557575 4.499266 5.745220 5.020766 44 H 3.696815 2.323766 6.411103 3.345478 2.051449 45 H 3.624863 3.890347 6.706623 2.569304 2.057692 46 H 4.223839 4.805378 5.409691 2.567286 5.213662 47 H 3.538385 4.576958 6.401363 3.903288 5.931511 48 H 4.648439 3.724874 4.678756 3.271751 5.180288 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850055 6.687986 0.000000 9 N 9.806815 12.012168 7.606827 0.000000 10 C 1.318929 1.355934 6.151932 10.862780 0.000000 11 C 2.201379 1.318640 5.760533 11.720578 2.082932 12 C 2.440272 3.587302 3.289166 9.910179 3.467998 13 C 3.198427 4.419639 2.953944 9.960782 4.224074 14 C 4.643621 5.818286 2.463276 10.008212 5.715131 15 C 5.691124 6.889036 3.133095 10.287425 6.726771 16 C 4.971673 6.463434 1.301527 8.865653 6.189012 17 C 6.463218 8.097378 2.300812 7.744388 7.715757 18 C 5.740609 7.617303 1.376347 6.843749 7.044900 19 C 8.882237 11.095568 6.465072 1.159408 9.992601 20 C 6.220217 8.288887 2.455739 5.377791 7.515552 21 C 7.228526 9.254290 3.729588 4.819511 8.481731 22 C 7.971361 10.079543 4.867785 3.501339 9.180485 23 C 7.830522 10.036577 5.070829 2.586426 9.011443 24 C 6.910918 9.155677 4.228670 3.501590 8.108532 25 C 6.047306 8.245402 2.849240 4.820646 7.316242 26 C 3.621668 4.165735 4.410023 11.310549 4.258842 27 C 4.001101 4.543241 5.167537 11.524637 4.470225 28 C 4.963502 4.962369 6.510219 12.848992 5.124941 29 C 5.550937 5.068478 7.178685 13.908859 5.573349 30 C 5.280598 4.723203 6.658419 13.740174 5.399269 31 C 4.366841 4.258935 5.336346 12.503183 4.762338 32 H 2.094521 2.144691 6.882818 10.891501 1.077437 33 H 3.224369 2.146985 6.088960 12.467962 3.140519 34 H 3.497007 5.416925 1.961617 8.143545 4.744205 35 H 5.063494 5.866859 3.314897 10.914437 6.006022 36 H 7.350766 8.954459 3.340548 7.705669 8.581725 37 H 7.624193 9.511456 4.075865 5.620153 8.857349 38 H 8.840852 10.899144 5.825710 3.483120 10.017811 39 H 7.088813 9.347464 4.861810 3.484106 8.221085 40 H 5.505228 7.690873 2.492031 5.632029 6.768488 41 H 3.954695 4.918581 4.919570 10.749638 4.542492 42 H 6.462314 5.754314 8.247161 14.916722 6.339160 43 H 6.035857 5.192068 7.413526 14.629958 6.057780 44 H 3.283718 3.899773 3.763676 10.633883 4.107066 45 H 2.618276 4.195339 2.695631 8.930985 3.814371 46 H 5.622666 7.074591 2.924649 9.531936 6.711089 47 H 6.652019 7.841443 3.442830 10.486249 7.718286 48 H 5.880079 6.795566 4.132822 11.228154 6.761247 11 12 13 14 15 11 C 0.000000 12 C 2.505608 0.000000 13 C 3.439159 1.547846 0.000000 14 C 4.696056 2.528904 1.560222 0.000000 15 C 5.866766 3.896899 2.549975 1.529057 0.000000 16 C 5.365712 2.892097 2.503822 1.499645 2.477762 17 C 7.054232 4.644482 4.772255 3.903893 4.682966 18 C 6.703037 4.263512 4.238443 3.656524 4.326032 19 C 10.730383 8.836036 8.881289 8.881456 9.192103 20 C 7.544398 5.242692 5.249885 4.912727 5.438195 21 C 8.531220 6.309894 6.508874 6.131031 6.725167 22 C 9.485337 7.381081 7.567869 7.321311 7.829433 23 C 9.563977 7.548676 7.585128 7.508336 7.869301 24 C 8.698414 6.686906 6.541538 6.558259 6.808992 25 C 7.652620 5.486735 5.287345 5.200093 5.508798 26 C 3.289507 2.527679 1.516853 2.516186 3.004279 27 C 4.022398 3.635818 2.525820 3.555065 3.568026 28 C 4.602936 4.770996 3.793498 4.696200 4.572142 29 C 4.614744 5.106151 4.334252 5.072556 5.081152 30 C 3.982061 4.384030 3.832056 4.406773 4.702419 31 C 3.266273 3.081949 2.546910 3.134034 3.707946 32 H 3.123128 4.454047 5.119064 6.635898 7.563724 33 H 1.077243 2.824390 3.702176 4.709046 5.898016 34 H 4.704332 2.636354 1.919526 2.479702 3.009571 35 H 4.634532 2.753615 2.157487 1.089612 2.153875 36 H 7.918876 5.584689 5.822001 4.936900 5.688642 37 H 8.707376 6.489307 6.815420 6.306795 7.009194 38 H 10.311608 8.253819 8.534810 8.253654 8.805330 39 H 9.001868 7.131209 6.870196 7.025386 7.144761 40 H 7.110197 4.980095 4.552605 4.566416 4.737462 41 H 4.530838 3.894654 2.722372 3.780401 3.654378 42 H 5.438129 6.153153 5.413603 6.115846 6.037409 43 H 4.437523 5.042203 4.676269 5.095359 5.453645 44 H 2.639339 1.086296 2.183238 2.663897 4.134571 45 H 3.272498 1.087351 2.157227 2.846410 4.213050 46 H 6.183502 4.174979 2.772047 2.157853 1.088361 47 H 6.752562 4.686185 3.498521 2.163477 1.088354 48 H 5.818315 4.236232 2.805391 2.165446 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424016 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715939 6.598199 5.684343 0.000000 20 C 3.586473 2.530809 1.466033 4.218384 0.000000 21 C 4.714135 3.015064 2.496367 3.708436 1.398893 22 C 5.964670 4.392391 3.763910 2.446757 2.417182 23 C 6.305754 5.195478 4.257332 1.427018 2.791367 24 C 5.521169 4.938336 3.753446 2.446555 2.417678 25 C 4.140533 3.761284 2.479084 3.709155 1.398279 26 C 3.835224 6.192009 5.722827 10.258405 6.734904 27 C 4.828149 7.187971 6.530390 10.534593 7.363232 28 C 6.071598 8.466951 7.874990 11.877485 8.739429 29 C 6.522904 8.911621 8.507895 12.899059 9.517990 30 C 5.829129 8.135019 7.910537 12.682448 9.047152 31 C 4.500064 6.781965 6.560210 11.426556 7.714737 32 H 7.059073 8.501010 7.732361 10.104225 8.038246 33 H 5.474206 7.182824 7.017738 11.440555 8.010877 34 H 2.470604 4.214443 3.203801 7.088412 3.802997 35 H 2.117625 4.259870 4.326763 9.774130 5.691204 36 H 3.478434 1.076107 2.207416 6.598727 2.934284 37 H 4.825373 2.718526 2.721963 4.570573 2.155798 38 H 6.851483 5.050294 4.634634 2.667511 3.396655 39 H 6.157526 5.876033 4.619402 2.667716 3.397220 40 H 3.756286 4.032599 2.677010 4.580308 2.144386 41 H 4.848019 7.102748 6.268850 9.801699 6.920715 42 H 7.580100 9.971384 9.579905 13.921385 10.586447 43 H 6.474545 8.684545 8.601583 13.555200 9.809012 44 H 3.044653 4.662567 4.599635 9.535533 5.744070 45 H 2.631679 3.929751 3.455136 7.854419 4.314505 46 H 2.745163 4.782462 4.140528 8.473124 5.014435 47 H 2.699103 4.526538 4.395805 9.382143 5.560844 48 H 3.427872 5.713636 5.374993 10.150557 6.475070 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782773 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015554 9.053927 8.999725 7.885258 6.674643 27 C 8.706737 9.619106 9.369607 8.139330 7.047023 28 C 10.083722 11.000594 10.733163 9.484544 8.413116 29 C 10.820423 11.834050 11.694412 10.505352 9.356627 30 C 10.279600 11.387084 11.407793 10.316705 9.085845 31 C 8.923602 10.050471 10.126592 9.085141 7.826143 32 H 8.965287 9.528965 9.243454 8.345602 7.704811 33 H 8.978254 10.028607 10.214858 9.380546 8.252787 34 H 5.149403 6.027762 5.844303 4.703580 3.518137 35 H 6.802450 8.064190 8.377854 7.511514 6.139680 36 H 2.909873 4.235160 5.267306 5.289004 4.294262 37 H 1.080595 2.125994 3.378671 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399720 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383976 2.136478 1.079651 41 H 8.286556 9.087260 8.705622 7.418926 6.424047 42 H 11.894986 12.899954 12.734552 11.526083 10.397070 43 H 10.990437 12.148134 12.253615 11.212492 9.951795 44 H 6.707924 7.877697 8.206741 7.445677 6.197841 45 H 5.310350 6.355919 6.568179 5.796818 4.631038 46 H 6.362802 7.338512 7.212632 6.061677 4.841973 47 H 6.749257 7.894676 8.044669 7.084994 5.784422 48 H 7.780734 8.868352 8.852754 7.736705 6.467163 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390002 2.373276 2.711019 2.385951 1.380404 32 H 5.139047 5.138086 5.713521 6.260406 6.255943 33 H 3.393430 4.306810 4.736391 4.447843 3.557541 34 H 3.181755 3.591551 4.973207 5.854978 5.614918 35 H 2.709641 3.938198 4.876654 4.949766 4.038842 36 H 7.234993 8.256649 9.528894 9.938483 9.113448 37 H 8.326186 9.154257 10.513607 11.135686 10.472661 38 H 10.034523 10.646532 12.028927 12.830320 12.335213 39 H 8.101320 8.173135 9.470042 10.584992 10.536389 40 H 5.845888 6.097984 7.446187 8.444978 8.270408 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140641 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898796 4.197544 5.176106 5.236881 4.263339 45 H 3.443767 4.433340 5.668866 6.124766 5.451779 46 H 3.360045 3.611776 4.716673 5.485283 5.324359 47 H 3.995972 4.611114 5.522659 5.913014 5.448151 48 H 2.664147 3.038906 3.795324 4.214933 3.949903 31 32 33 34 35 31 C 0.000000 32 H 5.718179 0.000000 33 H 2.931700 4.152732 0.000000 34 H 4.416221 5.387798 5.245907 0.000000 35 H 2.804193 7.004727 4.399329 3.488918 0.000000 36 H 7.763593 9.348387 8.016954 5.250808 5.199753 37 H 9.098579 9.413967 9.050758 5.696922 6.828777 38 H 10.984054 10.350170 10.832965 7.057751 8.936616 39 H 9.377575 8.350034 9.753062 4.964114 8.038102 40 H 7.067462 7.169759 7.724875 2.691340 5.585030 41 H 3.358316 5.064842 5.006051 3.154307 4.414028 42 H 3.376734 6.944052 5.221606 6.904315 5.947109 43 H 2.129375 6.934707 3.784772 6.532454 4.530394 44 H 2.971871 5.153340 2.541463 3.533685 2.451239 45 H 4.131010 4.682106 3.705332 2.395322 3.255526 46 H 4.353273 7.438472 6.391706 2.553093 3.054028 47 H 4.500956 8.579773 6.691602 3.837535 2.508617 48 H 3.199581 7.595505 5.774696 3.652748 2.478192 36 37 38 39 40 36 H 0.000000 37 H 2.263709 0.000000 38 H 4.686253 2.449371 0.000000 39 H 6.303972 4.943486 4.291451 0.000000 40 H 4.768677 4.285771 4.942301 2.466038 0.000000 41 H 8.176002 8.844857 10.138385 7.348756 5.423016 42 H 10.993686 12.213693 13.900996 11.567013 9.466498 43 H 9.610212 11.098927 13.062582 11.485932 9.182605 44 H 5.522593 6.719312 8.685093 7.983338 5.777401 45 H 4.826387 5.502865 7.206461 6.318698 4.272456 46 H 5.800081 6.802258 8.358598 6.287235 3.970709 47 H 5.429711 6.936733 8.818386 7.499569 5.132872 48 H 6.718224 8.072457 9.857063 7.990475 5.625054 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517424 0.000000 44 H 4.657501 6.246346 4.715463 0.000000 45 H 4.478291 7.181650 6.118512 1.767101 0.000000 46 H 3.371592 6.436955 6.187936 4.651612 4.331812 47 H 4.720295 6.816462 6.074748 4.766781 4.906346 48 H 3.315856 5.104035 4.705318 4.427657 4.776915 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389121 0.0704131 0.0657429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6404918567 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6006400177 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= -0.000004 0.000008 -0.000009 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 2552. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2918 927. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2552. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 3445 3297. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000025 0.000005658 0.000002205 2 9 0.000002844 0.000004272 0.000002030 3 9 -0.000002767 -0.000002376 -0.000001211 4 8 -0.000001026 -0.000001320 -0.000000670 5 7 0.000004840 -0.000001240 0.000000159 6 7 0.000004674 -0.000003725 -0.000000906 7 7 0.000007349 -0.000003027 -0.000000171 8 7 -0.000001430 0.000001242 0.000000358 9 7 -0.000003630 -0.000007411 -0.000003308 10 6 0.000006121 -0.000004781 -0.000001052 11 6 0.000006369 -0.000000852 0.000000304 12 6 0.000003112 0.000000572 0.000000627 13 6 0.000000274 0.000000646 0.000000403 14 6 -0.000001137 0.000003181 0.000001061 15 6 -0.000004029 0.000003364 0.000000803 16 6 -0.000000822 0.000003107 0.000001205 17 6 -0.000000291 0.000003991 0.000001472 18 6 -0.000001058 0.000001749 0.000000395 19 6 -0.000003248 -0.000005867 -0.000002688 20 6 -0.000001604 -0.000000257 -0.000000302 21 6 -0.000000895 -0.000000047 -0.000000117 22 6 -0.000001354 -0.000001911 -0.000000894 23 6 -0.000002627 -0.000003986 -0.000001881 24 6 -0.000003420 -0.000004193 -0.000001980 25 6 -0.000002892 -0.000002343 -0.000001266 26 6 0.000000197 0.000000831 0.000000431 27 6 -0.000001146 -0.000000886 -0.000000593 28 6 -0.000001325 -0.000000719 -0.000000467 29 6 -0.000000053 0.000001009 0.000000418 30 6 0.000001412 0.000002749 0.000001122 31 6 0.000001329 0.000002759 0.000001161 32 1 0.000006543 -0.000006666 -0.000001760 33 1 0.000006778 0.000000902 0.000001168 34 1 -0.000001338 -0.000001171 -0.000000595 35 1 -0.000000141 0.000004767 0.000001793 36 1 0.000000106 0.000004826 0.000001863 37 1 0.000000141 0.000001526 0.000000613 38 1 -0.000000804 -0.000001723 -0.000000752 39 1 -0.000004428 -0.000005798 -0.000002778 40 1 -0.000003499 -0.000002503 -0.000001383 41 1 -0.000002288 -0.000002248 -0.000001141 42 1 -0.000000179 0.000001059 0.000000407 43 1 0.000002427 0.000004138 0.000001908 44 1 0.000003990 0.000002350 0.000001379 45 1 0.000003103 0.000000063 0.000000430 46 1 -0.000005012 0.000001761 0.000000067 47 1 -0.000004972 0.000005021 0.000001322 48 1 -0.000004218 0.000003504 0.000000809 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007411 RMS 0.000002781 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 0.000000035 Search for a local minimum. Step number 254 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 254 DE= -1.23D-11 DEPred=-5.15D-12 R= 2.39D+00 Trust test= 2.39D+00 RLast= 5.93D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-2.37174234D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18302831D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003271 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27145 0.00000 0.00000 0.00000 0.00000 3.27146 R2 3.23498 -0.00000 0.00000 -0.00000 -0.00000 3.23498 R3 2.56207 0.00000 0.00000 0.00000 0.00000 2.56207 R4 2.53989 -0.00000 0.00000 -0.00000 -0.00000 2.53989 R5 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R6 1.83792 0.00000 0.00000 -0.00000 -0.00000 1.83791 R7 2.54863 0.00000 0.00000 -0.00000 -0.00000 2.54863 R8 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R9 2.72579 0.00000 0.00000 0.00000 0.00000 2.72579 R10 2.49241 -0.00000 0.00000 -0.00000 -0.00000 2.49241 R11 2.56234 0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49187 -0.00000 0.00000 0.00000 0.00000 2.49187 R13 2.45953 -0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60092 -0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19096 -0.00000 0.00000 0.00000 0.00000 2.19096 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92501 -0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05480 0.00000 0.00000 0.00000 0.00000 2.05480 R21 2.94839 -0.00000 0.00000 -0.00000 -0.00000 2.94839 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05907 0.00000 0.00000 0.00000 0.00000 2.05907 R26 2.05670 0.00000 0.00000 0.00000 0.00000 2.05670 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58397 0.00000 0.00000 0.00000 0.00000 2.58397 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69667 -0.00000 0.00000 -0.00000 -0.00000 2.69667 R33 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R34 2.64236 -0.00000 0.00000 -0.00000 -0.00000 2.64236 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R38 2.04119 0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64087 -0.00000 0.00000 -0.00000 -0.00000 2.64087 R40 2.61221 0.00000 0.00000 0.00000 0.00000 2.61221 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62874 0.00000 0.00000 0.00000 0.00000 2.62874 R44 2.62672 0.00000 0.00000 0.00000 0.00000 2.62672 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 -0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85433 -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 0.000187 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.287583D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902572 8.103137 6.706889 2 9 0 -1.698131 11.030778 3.033325 3 9 0 2.321044 9.169916 -0.074341 4 8 0 1.177342 8.315333 4.492182 5 7 0 1.079680 11.286611 4.980817 6 7 0 2.365404 11.070299 5.325856 7 7 0 2.158768 13.024914 4.211950 8 7 0 -0.480472 7.326291 6.511771 9 7 0 3.576960 4.014979 12.028682 10 6 0 2.968355 12.140011 4.844463 11 6 0 0.977438 12.448236 4.315454 12 6 0 0.046920 10.313776 5.240815 13 6 0 0.063491 9.133604 4.239441 14 6 0 -1.258093 8.319205 4.395839 15 6 0 -1.262413 7.089522 3.487061 16 6 0 -1.427849 7.895333 5.824282 17 6 0 -2.170520 7.374849 8.072256 18 6 0 -0.877187 7.027851 7.795470 19 6 0 2.820682 4.525145 11.313139 20 6 0 0.069111 6.385340 8.712504 21 6 0 -0.209305 6.270899 10.078627 22 6 0 0.686414 5.659986 10.934118 23 6 0 1.889788 5.153217 10.432604 24 6 0 2.181295 5.264738 9.070413 25 6 0 1.275653 5.875392 8.223227 26 6 0 0.192688 9.629688 2.811837 27 6 0 1.221289 9.171729 1.994933 28 6 0 1.317605 9.628086 0.693555 29 6 0 0.423883 10.533477 0.153341 30 6 0 -0.604498 11.000365 0.960166 31 6 0 -0.698082 10.542391 2.259018 32 1 0 4.029023 12.289376 4.960835 33 1 0 0.037751 12.824089 3.946432 34 1 0 0.992100 7.854238 5.328240 35 1 0 -2.085126 8.974996 4.125267 36 1 0 -2.727358 7.232200 8.981976 37 1 0 -1.127454 6.672812 10.482550 38 1 0 0.464588 5.578187 11.988076 39 1 0 3.110559 4.872102 8.684013 40 1 0 1.494808 5.956507 7.169170 41 1 0 1.937704 8.464920 2.381620 42 1 0 0.534345 10.864940 -0.868187 43 1 0 -1.329095 11.713546 0.596353 44 1 0 -0.907550 10.831500 5.209367 45 1 0 0.199104 9.920984 6.243256 46 1 0 -0.411945 6.452175 3.721627 47 1 0 -2.177905 6.517994 3.627581 48 1 0 -1.197595 7.387349 2.442088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849415 0.000000 3 F 8.626080 5.410560 0.000000 4 O 4.647112 4.215477 4.784506 0.000000 5 N 5.382579 3.402118 5.619253 3.012771 0.000000 6 N 6.201844 4.665788 5.724993 3.113894 1.348677 7 N 7.487708 4.499045 5.767117 4.818909 2.185701 8 N 2.551103 5.225467 7.390826 2.793795 4.523497 9 N 9.328389 12.568391 13.214910 9.002780 10.430025 10 C 7.364289 5.127057 5.782310 4.237923 2.077012 11 C 6.297088 3.288117 5.641184 4.141506 1.342585 12 C 3.966837 2.903843 5.893296 2.414970 1.442428 13 C 3.993456 2.856098 4.868940 1.405029 2.493534 14 C 2.844635 3.066383 5.789338 2.437343 3.822680 15 C 3.752976 3.991143 5.463770 2.909517 5.033117 16 C 1.731180 4.206365 7.104401 2.955996 4.301151 17 C 1.711879 6.243380 9.474358 4.990954 5.951695 18 C 2.538391 6.274982 8.760768 4.097610 5.467050 19 C 8.171609 11.458545 12.308462 7.974431 9.425858 20 C 3.975452 7.546941 9.488610 4.771181 6.242531 21 C 4.688219 8.631879 10.857703 6.108262 7.266809 22 C 6.059643 9.846522 11.669525 6.985014 8.200936 23 C 6.749051 10.107830 11.256809 6.767213 8.246016 24 C 6.283984 9.205628 9.944671 5.592339 7.362154 25 C 4.971890 7.896612 8.988680 4.459112 6.311333 26 C 5.204077 2.363748 3.615427 2.349602 2.869951 27 C 6.352216 3.613493 2.343365 2.640378 3.661732 28 C 7.503036 4.066538 1.344051 4.021512 4.603035 29 C 7.740855 3.611725 2.347415 4.930862 4.929686 30 C 6.833732 2.344130 3.602713 4.781159 4.368527 31 C 5.531119 1.355791 4.055043 3.669335 3.335039 32 H 8.283737 6.172492 6.164514 4.913730 3.115215 33 H 6.209107 2.657634 5.893473 4.682455 2.125890 34 H 4.138972 4.753355 5.717078 0.972583 3.451022 35 H 2.844841 2.359734 6.090077 3.348653 4.011424 36 H 2.442387 7.132668 10.547890 6.047984 6.851354 37 H 4.410498 8.649190 11.383129 6.625290 7.511834 38 H 6.753079 10.704937 12.721983 8.011767 9.059035 39 H 7.106782 9.642773 9.787917 5.758873 7.680108 40 H 4.915147 7.283426 7.967253 3.582054 5.776783 41 H 6.501316 4.497515 2.583740 2.248332 3.931153 42 H 8.764801 4.498138 2.587584 5.970552 5.889486 43 H 7.269768 2.557575 4.499266 5.745220 5.020756 44 H 3.696843 2.323766 6.411104 3.345478 2.051449 45 H 3.624902 3.890347 6.706621 2.569304 2.057694 46 H 4.223823 4.805376 5.409688 2.567284 5.213662 47 H 3.538355 4.576958 6.401364 3.903286 5.931510 48 H 4.648422 3.724872 4.678758 3.271752 5.180286 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850051 6.687979 0.000000 9 N 9.806797 12.012139 7.606829 0.000000 10 C 1.318929 1.355934 6.151928 10.862759 0.000000 11 C 2.201379 1.318640 5.760523 11.720546 2.082932 12 C 2.440272 3.587302 3.289155 9.910154 3.467998 13 C 3.198419 4.419642 2.953939 9.960775 4.224070 14 C 4.643617 5.818286 2.463278 10.008216 5.715128 15 C 5.691117 6.889037 3.133108 10.287450 6.726766 16 C 4.971680 6.463439 1.301527 8.865654 6.189018 17 C 6.463255 8.097403 2.300812 7.744389 7.715792 18 C 5.740625 7.617310 1.376348 6.843749 7.044914 19 C 8.882222 11.095543 6.465073 1.159408 9.992585 20 C 6.220224 8.288884 2.455740 5.377792 7.515557 21 C 7.228568 9.254317 3.729590 4.819511 8.481772 22 C 7.971392 10.079560 4.867787 3.501339 9.180516 23 C 7.830514 10.036558 5.070830 2.586426 9.011433 24 C 6.910871 9.155627 4.228671 3.501590 8.108483 25 C 6.047262 8.245357 2.849240 4.820646 7.316197 26 C 3.621649 4.165735 4.410021 11.310547 4.258828 27 C 4.001077 4.543245 5.167539 11.524642 4.470208 28 C 4.963474 4.962369 6.510221 12.848998 5.124918 29 C 5.550909 5.068471 7.178685 13.908861 5.573322 30 C 5.280573 4.723192 6.658417 13.740169 5.399244 31 C 4.366821 4.258927 5.336343 12.503176 4.762318 32 H 2.094521 2.144691 6.882816 10.891485 1.077437 33 H 3.224369 2.146985 6.088949 12.467925 3.140519 34 H 3.497001 5.416928 1.961617 8.143545 4.744204 35 H 5.063489 5.866855 3.314896 10.914437 6.006016 36 H 7.350812 8.954491 3.340548 7.705670 8.581769 37 H 7.624267 9.511513 4.075869 5.620152 8.857423 38 H 8.840903 10.899180 5.825713 3.483120 10.017863 39 H 7.088732 9.347385 4.861809 3.484106 8.221002 40 H 5.505144 7.690797 2.492030 5.632028 6.768406 41 H 3.954674 4.918589 4.919573 10.749648 4.542480 42 H 6.462284 5.754306 8.247161 14.916725 6.339131 43 H 6.035833 5.192053 7.413524 14.629950 6.057754 44 H 3.283720 3.899771 3.763661 10.633853 4.107066 45 H 2.618283 4.195339 2.695617 8.930955 3.814375 46 H 5.622658 7.074594 2.924667 9.531969 6.711085 47 H 6.652013 7.841444 3.442844 10.486279 7.718282 48 H 5.880067 6.795566 4.132834 11.228181 6.761238 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439165 1.547847 0.000000 14 C 4.696058 2.528905 1.560222 0.000000 15 C 5.866769 3.896899 2.549975 1.529058 0.000000 16 C 5.365714 2.892100 2.503824 1.499645 2.477762 17 C 7.054251 4.644501 4.772263 3.903892 4.682957 18 C 6.703038 4.263513 4.238445 3.656525 4.326036 19 C 10.730355 8.836013 8.881283 8.881460 9.192127 20 C 7.544390 5.242684 5.249884 4.912729 5.438207 21 C 8.531237 6.309907 6.508885 6.131035 6.725171 22 C 9.485344 7.381085 7.567877 7.321315 7.829442 23 C 9.563954 7.548656 7.585124 7.508340 7.869322 24 C 8.698365 6.686865 6.541522 6.558262 6.809022 25 C 7.652575 5.486695 5.287328 5.200095 5.508826 26 C 3.289514 2.527678 1.516853 2.516186 3.004279 27 C 4.022409 3.635817 2.525820 3.555064 3.568026 28 C 4.602946 4.770994 3.793498 4.696200 4.572141 29 C 4.614749 5.106149 4.334252 5.072557 5.081152 30 C 3.982061 4.384028 3.832056 4.406774 4.702419 31 C 3.266273 3.081948 2.546910 3.134034 3.707946 32 H 3.123128 4.454047 5.119057 6.635893 7.563716 33 H 1.077244 2.824390 3.702188 4.709051 5.898026 34 H 4.704335 2.636349 1.919525 2.479705 3.009579 35 H 4.634529 2.753615 2.157486 1.089612 2.153875 36 H 7.918900 5.584713 5.822011 4.936899 5.688630 37 H 8.707420 6.489342 6.815442 6.306800 7.009189 38 H 10.311630 8.253835 8.534823 8.253658 8.805335 39 H 9.001795 7.131151 6.870170 7.025388 7.144799 40 H 7.110127 4.980033 4.552573 4.566418 4.737501 41 H 4.530853 3.894654 2.722372 3.780401 3.654377 42 H 5.438133 6.153152 5.413603 6.115846 6.037409 43 H 4.437518 5.042202 4.676269 5.095359 5.453645 44 H 2.639336 1.086296 2.183238 2.663895 4.134570 45 H 3.272495 1.087351 2.157227 2.846413 4.213053 46 H 6.183507 4.174979 2.772045 2.157853 1.088361 47 H 6.752565 4.686186 3.498521 2.163478 1.088354 48 H 5.818319 4.236232 2.805392 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715940 6.598199 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714136 3.015062 2.496367 3.708436 1.398893 22 C 5.964672 4.392390 3.763910 2.446757 2.417182 23 C 6.305755 5.195479 4.257333 1.427018 2.791368 24 C 5.521170 4.938338 3.753447 2.446555 2.417678 25 C 4.140534 3.761286 2.479084 3.709155 1.398279 26 C 3.835225 6.192015 5.722830 10.258403 6.734904 27 C 4.828150 7.187976 6.530394 10.534598 7.363236 28 C 6.071599 8.466955 7.874994 11.877492 8.739433 29 C 6.522905 8.911625 8.507898 12.899061 9.517992 30 C 5.829130 8.135024 7.910538 12.682444 9.047152 31 C 4.500065 6.781971 6.560211 11.426550 7.714735 32 H 7.059080 8.501050 7.732380 10.104213 8.038257 33 H 5.474207 7.182834 7.017733 11.440522 8.010862 34 H 2.470607 4.214452 3.203806 7.088412 3.803001 35 H 2.117625 4.259869 4.326762 9.774130 5.691203 36 H 3.478433 1.076107 2.207416 6.598728 2.934284 37 H 4.825376 2.718522 2.721964 4.570572 2.155799 38 H 6.851484 5.050291 4.634634 2.667511 3.396655 39 H 6.157527 5.876035 4.619403 2.667716 3.397221 40 H 3.756287 4.032603 2.677011 4.580308 2.144386 41 H 4.848020 7.102753 6.268855 9.801709 6.920722 42 H 7.580100 9.971387 9.579908 13.921388 10.586450 43 H 6.474546 8.684550 8.601584 13.555193 9.809010 44 H 3.044653 4.662581 4.599630 9.535505 5.744056 45 H 2.631687 3.929779 3.455140 7.854391 4.314495 46 H 2.745164 4.782456 4.140537 8.473156 5.014453 47 H 2.699101 4.526521 4.395807 9.382170 5.560856 48 H 3.427872 5.713627 5.374998 10.150582 6.475083 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015565 9.053935 8.999724 7.885247 6.674630 27 C 8.706751 9.619120 9.369612 8.139325 7.047017 28 C 10.083736 11.000607 10.733170 9.484541 8.413111 29 C 10.820434 11.834061 11.694414 10.505345 9.356620 30 C 10.279608 11.387090 11.407791 10.316693 9.085834 31 C 8.923610 10.050476 10.126587 9.085127 7.826129 32 H 8.965337 9.529006 9.243449 8.345554 7.704768 33 H 8.978259 10.028604 10.214830 9.380498 8.252743 34 H 5.149418 6.027774 5.844304 4.703568 3.518122 35 H 6.802450 8.064191 8.377853 7.511513 6.139678 36 H 2.909868 4.235157 5.267307 5.289007 4.294266 37 H 1.080595 2.125993 3.378670 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399719 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286572 9.087277 8.705631 7.418925 6.424044 42 H 11.894997 12.899965 12.734555 11.526078 10.397064 43 H 10.990443 12.148138 12.253610 11.212478 9.951782 44 H 6.707929 7.877693 8.206717 7.445635 6.197801 45 H 5.310366 6.355924 6.568155 5.796769 4.630989 46 H 6.362811 7.338527 7.212661 6.061716 4.842011 47 H 6.749254 7.894681 8.044693 7.085033 5.784459 48 H 7.780740 8.868363 8.852776 7.736735 6.467190 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390003 2.373277 2.711019 2.385951 1.380404 32 H 5.139027 5.138061 5.713488 6.260369 6.255911 33 H 3.393451 4.306837 4.736420 4.447869 3.557561 34 H 3.181755 3.591552 4.973208 5.854979 5.614919 35 H 2.709641 3.938199 4.876654 4.949766 4.038842 36 H 7.235000 8.256655 9.528899 9.938488 9.113454 37 H 8.326207 9.154279 10.513629 11.135705 10.472679 38 H 10.034538 10.646551 12.028946 12.830335 12.335224 39 H 8.101299 8.173122 9.470031 10.584978 10.536369 40 H 5.845863 6.097966 7.446172 8.444962 8.270388 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898797 4.197545 5.176107 5.236881 4.263340 45 H 3.443766 4.433339 5.668864 6.124764 5.451777 46 H 3.360043 3.611773 4.716670 5.485280 5.324357 47 H 3.995972 4.611114 5.522660 5.913015 5.448152 48 H 2.664148 3.038907 3.795326 4.214934 3.949903 31 32 33 34 35 31 C 0.000000 32 H 5.718155 0.000000 33 H 2.931717 4.152732 0.000000 34 H 4.416221 5.387795 5.245912 0.000000 35 H 2.804194 7.004720 4.399330 3.488920 0.000000 36 H 7.763600 9.348438 8.016967 5.250817 5.199752 37 H 9.098597 9.414053 9.050787 5.696945 6.828779 38 H 10.984065 10.350235 10.832974 7.057768 8.936616 39 H 9.377552 8.349945 9.752995 4.964093 8.038099 40 H 7.067438 7.169673 7.724813 2.691304 5.585028 41 H 3.358316 5.064823 5.006078 3.154310 4.414028 42 H 3.376734 6.944012 5.221631 6.904316 5.947109 43 H 2.129375 6.934675 3.784786 6.532455 4.530395 44 H 2.971871 5.153341 2.541458 3.533679 2.451238 45 H 4.131009 4.682111 3.705328 2.395315 3.255529 46 H 4.353271 7.438465 6.391718 2.553102 3.054028 47 H 4.500957 8.579766 6.691610 3.837542 2.508617 48 H 3.199580 7.595492 5.774710 3.652756 2.478190 36 37 38 39 40 36 H 0.000000 37 H 2.263698 0.000000 38 H 4.686248 2.449370 0.000000 39 H 6.303976 4.943485 4.291451 0.000000 40 H 4.768683 4.285771 4.942301 2.466037 0.000000 41 H 8.176007 8.844880 10.138407 7.348747 5.422999 42 H 10.993690 12.213712 13.901012 11.567001 9.466484 43 H 9.610217 11.098944 13.062591 11.485910 9.182584 44 H 5.522612 6.719338 8.685100 7.983282 5.777344 45 H 4.826419 5.502908 7.206478 6.318629 4.272381 46 H 5.800073 6.802258 8.358609 6.287284 3.970761 47 H 5.429690 6.936715 8.818383 7.499621 5.132927 48 H 6.718213 8.072454 9.857070 7.990513 5.625091 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657502 6.246347 4.715464 0.000000 45 H 4.478290 7.181648 6.118511 1.767101 0.000000 46 H 3.371589 6.436953 6.187934 4.651611 4.331815 47 H 4.720295 6.816464 6.074750 4.766780 4.906350 48 H 3.315858 5.104035 4.705317 4.427656 4.776918 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389121 0.0704132 0.0657428 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6405352595 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6006834190 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= 0.000005 -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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3279. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 1709 1591. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3279. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 1211 313. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000155 0.000005657 0.000002185 2 9 0.000002900 0.000004302 0.000001983 3 9 -0.000002692 -0.000002399 -0.000001285 4 8 -0.000001105 -0.000001335 -0.000000593 5 7 0.000004590 -0.000001305 0.000000010 6 7 0.000004584 -0.000003669 -0.000000759 7 7 0.000007363 -0.000003164 -0.000000387 8 7 -0.000001467 0.000001268 0.000000320 9 7 -0.000003635 -0.000007445 -0.000003299 10 6 0.000006204 -0.000004593 -0.000001039 11 6 0.000006456 -0.000000840 0.000000555 12 6 0.000003112 0.000000526 0.000000587 13 6 0.000000272 0.000000896 0.000000287 14 6 -0.000001107 0.000003125 0.000001086 15 6 -0.000004013 0.000003385 0.000000813 16 6 -0.000000958 0.000003153 0.000001029 17 6 -0.000000209 0.000004014 0.000001547 18 6 -0.000001126 0.000001633 0.000000560 19 6 -0.000003164 -0.000005877 -0.000002647 20 6 -0.000001655 -0.000000229 -0.000000285 21 6 -0.000000843 -0.000000048 -0.000000149 22 6 -0.000001410 -0.000001852 -0.000000900 23 6 -0.000002719 -0.000003960 -0.000001825 24 6 -0.000003447 -0.000004201 -0.000002104 25 6 -0.000002910 -0.000002359 -0.000001250 26 6 0.000000128 0.000000876 0.000000289 27 6 -0.000001311 -0.000000822 -0.000000420 28 6 -0.000001376 -0.000000712 -0.000000441 29 6 -0.000000054 0.000001049 0.000000386 30 6 0.000001354 0.000002718 0.000001282 31 6 0.000001523 0.000002504 0.000001158 32 1 0.000006550 -0.000006658 -0.000001751 33 1 0.000006838 0.000000861 0.000001197 34 1 -0.000001316 -0.000001168 -0.000000648 35 1 -0.000000098 0.000004719 0.000001821 36 1 0.000000130 0.000004806 0.000001877 37 1 0.000000153 0.000001569 0.000000617 38 1 -0.000000787 -0.000001706 -0.000000762 39 1 -0.000004409 -0.000005833 -0.000002786 40 1 -0.000003501 -0.000002523 -0.000001403 41 1 -0.000002277 -0.000002236 -0.000001139 42 1 -0.000000168 0.000001062 0.000000383 43 1 0.000002404 0.000004157 0.000001887 44 1 0.000004107 0.000002321 0.000001416 45 1 0.000003138 0.000000076 0.000000398 46 1 -0.000005035 0.000001762 0.000000052 47 1 -0.000004968 0.000005018 0.000001318 48 1 -0.000004202 0.000003477 0.000000829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007445 RMS 0.000002782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000116 RMS 0.000000029 Search for a local minimum. Step number 255 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 255 DE= -8.19D-12 DEPred=-1.29D-11 R= 6.36D-01 Trust test= 6.36D-01 RLast= 9.47D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-1.97021433D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18302826D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002969 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 -0.00000 0.00000 -0.00000 -0.00000 3.27146 R2 3.23498 0.00000 0.00000 0.00000 0.00000 3.23498 R3 2.56207 -0.00000 0.00000 0.00000 0.00000 2.56207 R4 2.53989 0.00000 0.00000 0.00000 0.00000 2.53989 R5 2.65512 -0.00000 0.00000 -0.00000 -0.00000 2.65512 R6 1.83791 -0.00000 0.00000 0.00000 0.00000 1.83791 R7 2.54863 0.00000 0.00000 0.00000 0.00000 2.54863 R8 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R9 2.72579 -0.00000 0.00000 -0.00000 -0.00000 2.72579 R10 2.49241 0.00000 0.00000 0.00000 0.00000 2.49241 R11 2.56234 -0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49187 -0.00000 0.00000 -0.00000 -0.00000 2.49187 R13 2.45953 0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60092 0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19096 0.00000 0.00000 -0.00000 -0.00000 2.19096 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92501 0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05480 -0.00000 0.00000 0.00000 0.00000 2.05480 R21 2.94839 0.00000 0.00000 0.00000 0.00000 2.94839 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 -0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05907 -0.00000 0.00000 -0.00000 -0.00000 2.05907 R26 2.05670 -0.00000 0.00000 -0.00000 -0.00000 2.05670 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58397 -0.00000 0.00000 -0.00000 -0.00000 2.58397 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69667 0.00000 0.00000 0.00000 0.00000 2.69667 R33 2.64352 -0.00000 0.00000 -0.00000 -0.00000 2.64352 R34 2.64236 -0.00000 0.00000 0.00000 0.00000 2.64236 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64321 0.00000 0.00000 -0.00000 -0.00000 2.64321 R38 2.04119 -0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64087 0.00000 0.00000 0.00000 0.00000 2.64087 R40 2.61221 -0.00000 0.00000 -0.00000 -0.00000 2.61221 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62874 -0.00000 0.00000 -0.00000 -0.00000 2.62874 R44 2.62672 -0.00000 0.00000 -0.00000 -0.00000 2.62672 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 -0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85433 0.00000 0.00000 0.00000 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-0.00000 -0.00000 -0.00917 D103 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D104 3.13875 -0.00000 0.00000 0.00000 0.00000 3.13876 D105 0.02865 0.00000 0.00000 0.00000 0.00000 0.02865 D106 -3.13394 -0.00000 0.00000 0.00000 0.00000 -3.13394 D107 -3.11940 0.00000 0.00000 0.00000 0.00000 -3.11940 D108 0.00120 -0.00000 0.00000 -0.00000 -0.00000 0.00120 D109 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D110 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D111 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D112 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D113 -3.13827 0.00000 0.00000 -0.00000 -0.00000 -3.13827 D114 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D115 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D116 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D117 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D118 3.13423 -0.00000 0.00000 -0.00000 -0.00000 3.13423 D119 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12265 -0.00000 0.00000 -0.00000 -0.00000 3.12265 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000172 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.068113D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902559 8.103166 6.706898 2 9 0 -1.698141 11.030766 3.033311 3 9 0 2.321060 9.169922 -0.074331 4 8 0 1.177347 8.315349 4.492191 5 7 0 1.079663 11.286624 4.980820 6 7 0 2.365382 11.070326 5.325884 7 7 0 2.158751 13.024926 4.211950 8 7 0 -0.480471 7.326285 6.511768 9 7 0 3.576950 4.014939 12.028664 10 6 0 2.968334 12.140037 4.844488 11 6 0 0.977423 12.448240 4.315442 12 6 0 0.046906 10.313785 5.240813 13 6 0 0.063491 9.133610 4.239443 14 6 0 -1.258088 8.319201 4.395838 15 6 0 -1.262395 7.089514 3.487065 16 6 0 -1.427845 7.895335 5.824283 17 6 0 -2.170507 7.374878 8.072266 18 6 0 -0.877181 7.027859 7.795472 19 6 0 2.820675 4.525114 11.313125 20 6 0 0.069114 6.385340 8.712503 21 6 0 -0.209281 6.270935 10.078632 22 6 0 0.686435 5.660012 10.934120 23 6 0 1.889785 5.153197 10.432594 24 6 0 2.181271 5.264682 9.070396 25 6 0 1.275632 5.875347 8.223214 26 6 0 0.192690 9.629689 2.811837 27 6 0 1.221297 9.171735 1.994939 28 6 0 1.317615 9.628087 0.693559 29 6 0 0.423888 10.533469 0.153338 30 6 0 -0.604499 11.000352 0.960156 31 6 0 -0.698085 10.542383 2.259011 32 1 0 4.028999 12.289412 4.960877 33 1 0 0.037739 12.824082 3.946401 34 1 0 0.992102 7.854249 5.328246 35 1 0 -2.085125 8.974985 4.125260 36 1 0 -2.727340 7.232239 8.981990 37 1 0 -1.127411 6.672884 10.482563 38 1 0 0.464626 5.578241 11.988084 39 1 0 3.110517 4.872011 8.683987 40 1 0 1.494771 5.956436 7.169151 41 1 0 1.937717 8.464933 2.381632 42 1 0 0.534352 10.864928 -0.868192 43 1 0 -1.329101 11.713526 0.596338 44 1 0 -0.907566 10.831503 5.209358 45 1 0 0.199086 9.920995 6.243255 46 1 0 -0.411924 6.452173 3.721641 47 1 0 -2.177884 6.517980 3.627583 48 1 0 -1.197571 7.387336 2.442091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849403 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647104 4.215477 4.784506 0.000000 5 N 5.382549 3.402124 5.619257 3.012768 0.000000 6 N 6.201810 4.665798 5.725017 3.113899 1.348677 7 N 7.487679 4.499053 5.767115 4.818901 2.185701 8 N 2.551103 5.225472 7.390824 2.793796 4.523505 9 N 9.328388 12.568405 13.214901 9.002780 10.430050 10 C 7.364257 5.127068 5.782329 4.237922 2.077012 11 C 6.297062 3.288120 5.641174 4.141497 1.342585 12 C 3.966810 2.903845 5.893297 2.414969 1.442428 13 C 3.993445 2.856099 4.868940 1.405029 2.493534 14 C 2.844636 3.066384 5.789338 2.437343 3.822680 15 C 3.752992 3.991145 5.463771 2.909517 5.033117 16 C 1.731180 4.206365 7.104401 2.955995 4.301147 17 C 1.711879 6.243374 9.474355 4.990946 5.951672 18 C 2.538391 6.274983 8.760764 4.097606 5.467045 19 C 8.171608 11.458557 12.308453 7.974431 9.425880 20 C 3.975452 7.546946 9.488604 4.771179 6.242536 21 C 4.688220 8.631874 10.857689 6.108248 7.266787 22 C 6.059644 9.846522 11.669510 6.985002 8.200925 23 C 6.749051 10.107840 11.256801 6.767212 8.246033 24 C 6.283982 9.205648 9.944670 5.592351 7.362197 25 C 4.971888 7.896630 8.988682 4.459126 6.311374 26 C 5.204069 2.363748 3.615427 2.349602 2.869955 27 C 6.352212 3.613493 2.343365 2.640379 3.661735 28 C 7.503033 4.066538 1.344051 4.021513 4.603040 29 C 7.740851 3.611724 2.347415 4.930862 4.929693 30 C 6.833725 2.344130 3.602712 4.781159 4.368534 31 C 5.531111 1.355791 4.055043 3.669335 3.335046 32 H 8.283703 6.172505 6.164543 4.913732 3.115215 33 H 6.209086 2.657629 5.893448 4.682442 2.125889 34 H 4.138964 4.753357 5.717077 0.972583 3.451025 35 H 2.844841 2.359735 6.090076 3.348653 4.011426 36 H 2.442388 7.132660 10.547887 6.047975 6.851326 37 H 4.410499 8.649175 11.383109 6.625266 7.511787 38 H 6.753081 10.704931 12.721964 8.011750 9.059009 39 H 7.106780 9.642800 9.787922 5.758896 7.680174 40 H 4.915143 7.283453 7.967263 3.582087 5.776851 41 H 6.501313 4.497515 2.583741 2.248332 3.931154 42 H 8.764797 4.498138 2.587584 5.970553 5.889493 43 H 7.269761 2.557575 4.499266 5.745220 5.020764 44 H 3.696816 2.323767 6.411104 3.345477 2.051449 45 H 3.624868 3.890347 6.706622 2.569303 2.057693 46 H 4.223837 4.805379 5.409691 2.567286 5.213663 47 H 3.538383 4.576958 6.401363 3.903288 5.931511 48 H 4.648438 3.724875 4.678756 3.271750 5.180287 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850056 6.687986 0.000000 9 N 9.806817 12.012168 7.606828 0.000000 10 C 1.318929 1.355934 6.151933 10.862782 0.000000 11 C 2.201379 1.318640 5.760532 11.720577 2.082932 12 C 2.440272 3.587302 3.289165 9.910177 3.467998 13 C 3.198426 4.419639 2.953943 9.960781 4.224073 14 C 4.643621 5.818286 2.463277 10.008212 5.715131 15 C 5.691124 6.889036 3.133096 10.287428 6.726771 16 C 4.971674 6.463435 1.301527 8.865653 6.189013 17 C 6.463223 8.097380 2.300812 7.744388 7.715762 18 C 5.740612 7.617304 1.376347 6.843749 7.044903 19 C 8.882238 11.095568 6.465072 1.159408 9.992603 20 C 6.220220 8.288888 2.455740 5.377791 7.515554 21 C 7.228531 9.254293 3.729588 4.819511 8.481737 22 C 7.971366 10.079546 4.867785 3.501339 9.180491 23 C 7.830524 10.036577 5.070829 2.586426 9.011445 24 C 6.910917 9.155675 4.228670 3.501590 8.108531 25 C 6.047304 8.245400 2.849240 4.820646 7.316240 26 C 3.621665 4.165735 4.410023 11.310550 4.258839 27 C 4.001097 4.543241 5.167538 11.524638 4.470222 28 C 4.963497 4.962369 6.510220 12.848994 5.124937 29 C 5.550932 5.068475 7.178686 13.908861 5.573343 30 C 5.280594 4.723200 6.658419 13.740174 5.399264 31 C 4.366838 4.258933 5.336346 12.503183 4.762333 32 H 2.094521 2.144691 6.882820 10.891505 1.077437 33 H 3.224369 2.146985 6.088959 12.467959 3.140519 34 H 3.497007 5.416926 1.961617 8.143546 4.744206 35 H 5.063494 5.866858 3.314897 10.914437 6.006021 36 H 7.350772 8.954462 3.340548 7.705668 8.581731 37 H 7.624201 9.511461 4.075865 5.620153 8.857357 38 H 8.840859 10.899148 5.825710 3.483120 10.017818 39 H 7.088808 9.347460 4.861810 3.484106 8.221081 40 H 5.505223 7.690869 2.492031 5.632029 6.768484 41 H 3.954692 4.918583 4.919571 10.749640 4.542490 42 H 6.462309 5.754311 8.247161 14.916724 6.339154 43 H 6.035852 5.192064 7.413526 14.629958 6.057774 44 H 3.283719 3.899773 3.763673 10.633879 4.107066 45 H 2.618277 4.195339 2.695629 8.930981 3.814371 46 H 5.622665 7.074592 2.924651 9.531939 6.711089 47 H 6.652018 7.841443 3.442832 10.486253 7.718285 48 H 5.880077 6.795565 4.132823 11.228156 6.761245 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439160 1.547846 0.000000 14 C 4.696056 2.528904 1.560222 0.000000 15 C 5.866766 3.896899 2.549975 1.529057 0.000000 16 C 5.365712 2.892097 2.503823 1.499645 2.477762 17 C 7.054233 4.644483 4.772256 3.903893 4.682965 18 C 6.703037 4.263511 4.238443 3.656524 4.326032 19 C 10.730381 8.836033 8.881288 8.881457 9.192106 20 C 7.544398 5.242691 5.249885 4.912727 5.438196 21 C 8.531221 6.309894 6.508875 6.131031 6.725167 22 C 9.485337 7.381080 7.567870 7.321311 7.829434 23 C 9.563975 7.548673 7.585128 7.508337 7.869303 24 C 8.698410 6.686902 6.541537 6.558260 6.808995 25 C 7.652617 5.486731 5.287344 5.200094 5.508801 26 C 3.289508 2.527679 1.516853 2.516186 3.004279 27 C 4.022400 3.635818 2.525820 3.555065 3.568026 28 C 4.602938 4.770996 3.793498 4.696200 4.572142 29 C 4.614744 5.106151 4.334252 5.072557 5.081153 30 C 3.982060 4.384030 3.832056 4.406774 4.702419 31 C 3.266272 3.081949 2.546910 3.134034 3.707947 32 H 3.123128 4.454047 5.119063 6.635897 7.563723 33 H 1.077243 2.824390 3.702177 4.709046 5.898017 34 H 4.704333 2.636353 1.919526 2.479702 3.009572 35 H 4.634531 2.753615 2.157487 1.089612 2.153875 36 H 7.918877 5.584691 5.822002 4.936900 5.688641 37 H 8.707379 6.489309 6.815422 6.306795 7.009193 38 H 10.311609 8.253819 8.534811 8.253654 8.805331 39 H 9.001863 7.131204 6.870195 7.025387 7.144765 40 H 7.110192 4.980090 4.552603 4.566417 4.737466 41 H 4.530841 3.894654 2.722372 3.780401 3.654377 42 H 5.438129 6.153153 5.413603 6.115846 6.037410 43 H 4.437521 5.042203 4.676269 5.095359 5.453645 44 H 2.639339 1.086296 2.183238 2.663896 4.134571 45 H 3.272497 1.087351 2.157226 2.846411 4.213051 46 H 6.183503 4.174979 2.772047 2.157853 1.088361 47 H 6.752562 4.686185 3.498521 2.163477 1.088354 48 H 5.818315 4.236232 2.805391 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715939 6.598199 5.684343 0.000000 20 C 3.586473 2.530809 1.466033 4.218384 0.000000 21 C 4.714135 3.015063 2.496367 3.708436 1.398893 22 C 5.964670 4.392391 3.763910 2.446757 2.417182 23 C 6.305754 5.195478 4.257332 1.427018 2.791367 24 C 5.521169 4.938336 3.753446 2.446555 2.417678 25 C 4.140534 3.761284 2.479084 3.709155 1.398279 26 C 3.835224 6.192010 5.722828 10.258406 6.734904 27 C 4.828150 7.187972 6.530391 10.534595 7.363233 28 C 6.071598 8.466951 7.874991 11.877487 8.739430 29 C 6.522904 8.911622 8.507896 12.899061 9.517991 30 C 5.829129 8.135020 7.910537 12.682448 9.047153 31 C 4.500064 6.781965 6.560210 11.426556 7.714737 32 H 7.059074 8.501016 7.732365 10.104228 8.038250 33 H 5.474205 7.182823 7.017737 11.440552 8.010875 34 H 2.470605 4.214444 3.203801 7.088412 3.802998 35 H 2.117625 4.259869 4.326763 9.774130 5.691204 36 H 3.478433 1.076107 2.207416 6.598727 2.934283 37 H 4.825373 2.718525 2.721963 4.570573 2.155799 38 H 6.851483 5.050293 4.634634 2.667511 3.396655 39 H 6.157527 5.876033 4.619402 2.667716 3.397220 40 H 3.756286 4.032599 2.677010 4.580308 2.144386 41 H 4.848020 7.102749 6.268851 9.801702 6.920716 42 H 7.580100 9.971384 9.579906 13.921386 10.586448 43 H 6.474545 8.684546 8.601583 13.555199 9.809012 44 H 3.044652 4.662566 4.599632 9.535529 5.744067 45 H 2.631680 3.929754 3.455136 7.854416 4.314503 46 H 2.745162 4.782461 4.140529 8.473127 5.014436 47 H 2.699103 4.526537 4.395805 9.382146 5.560846 48 H 3.427872 5.713635 5.374994 10.150559 6.475072 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782773 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015555 9.053928 8.999725 7.885258 6.674642 27 C 8.706739 9.619108 9.369608 8.139331 7.047024 28 C 10.083724 11.000596 10.733165 9.484545 8.413117 29 C 10.820424 11.834052 11.694413 10.505352 9.356627 30 C 10.279600 11.387085 11.407794 10.316705 9.085845 31 C 8.923602 10.050471 10.126592 9.085141 7.826143 32 H 8.965294 9.528973 9.243457 8.345602 7.704811 33 H 8.978252 10.028605 10.214855 9.380542 8.252783 34 H 5.149405 6.027763 5.844304 4.703579 3.518136 35 H 6.802449 8.064190 8.377854 7.511514 6.139680 36 H 2.909872 4.235159 5.267306 5.289004 4.294262 37 H 1.080595 2.125994 3.378671 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399720 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136478 1.079651 41 H 8.286558 9.087263 8.705624 7.418927 6.424048 42 H 11.894987 12.899955 12.734553 11.526084 10.397071 43 H 10.990437 12.148134 12.253615 11.212491 9.951795 44 H 6.707922 7.877694 8.206737 7.445672 6.197836 45 H 5.310351 6.355919 6.568176 5.796812 4.631033 46 H 6.362802 7.338513 7.212635 6.061681 4.841977 47 H 6.749257 7.894677 8.044672 7.084998 5.784426 48 H 7.780734 8.868353 8.852756 7.736708 6.467165 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390002 2.373276 2.711019 2.385951 1.380404 32 H 5.139043 5.138082 5.713515 6.260398 6.255937 33 H 3.393433 4.306815 4.736396 4.447847 3.557544 34 H 3.181755 3.591551 4.973207 5.854978 5.614919 35 H 2.709641 3.938198 4.876654 4.949766 4.038842 36 H 7.234993 8.256650 9.528895 9.938484 9.113448 37 H 8.326188 9.154259 10.513609 11.135688 10.472662 38 H 10.034525 10.646535 12.028929 12.830322 12.335214 39 H 8.101319 8.173136 9.470043 10.584992 10.536388 40 H 5.845887 6.097984 7.446187 8.444978 8.270407 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898797 4.197545 5.176107 5.236882 4.263340 45 H 3.443767 4.433340 5.668865 6.124765 5.451779 46 H 3.360046 3.611776 4.716674 5.485284 5.324360 47 H 3.995972 4.611114 5.522659 5.913014 5.448151 48 H 2.664147 3.038905 3.795324 4.214934 3.949904 31 32 33 34 35 31 C 0.000000 32 H 5.718174 0.000000 33 H 2.931702 4.152732 0.000000 34 H 4.416221 5.387799 5.245908 0.000000 35 H 2.804193 7.004726 4.399329 3.488918 0.000000 36 H 7.763593 9.348394 8.016952 5.250809 5.199753 37 H 9.098580 9.413977 9.050758 5.696924 6.828777 38 H 10.984055 10.350179 10.832964 7.057753 8.936615 39 H 9.377574 8.350030 9.753057 4.964113 8.038102 40 H 7.067461 7.169754 7.724870 2.691338 5.585030 41 H 3.358316 5.064840 5.006056 3.154308 4.414028 42 H 3.376734 6.944044 5.221610 6.904315 5.947109 43 H 2.129375 6.934700 3.784773 6.532455 4.530394 44 H 2.971872 5.153340 2.541463 3.533684 2.451239 45 H 4.131010 4.682107 3.705332 2.395320 3.255527 46 H 4.353273 7.438471 6.391708 2.553094 3.054028 47 H 4.500956 8.579772 6.691603 3.837536 2.508617 48 H 3.199581 7.595502 5.774698 3.652748 2.478192 36 37 38 39 40 36 H 0.000000 37 H 2.263708 0.000000 38 H 4.686252 2.449371 0.000000 39 H 6.303972 4.943486 4.291451 0.000000 40 H 4.768677 4.285771 4.942301 2.466038 0.000000 41 H 8.176003 8.844859 10.138388 7.348757 5.423016 42 H 10.993687 12.213694 13.900998 11.567014 9.466498 43 H 9.610212 11.098928 13.062582 11.485931 9.182604 44 H 5.522593 6.719311 8.685091 7.983332 5.777395 45 H 4.826391 5.502868 7.206461 6.318690 4.272448 46 H 5.800080 6.802258 8.358599 6.287240 3.970714 47 H 5.429710 6.936732 8.818387 7.499575 5.132877 48 H 6.718224 8.072457 9.857063 7.990479 5.625058 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517424 0.000000 44 H 4.657502 6.246347 4.715464 0.000000 45 H 4.478291 7.181649 6.118512 1.767101 0.000000 46 H 3.371593 6.436956 6.187937 4.651612 4.331813 47 H 4.720295 6.816463 6.074749 4.766780 4.906347 48 H 3.315855 5.104035 4.705319 4.427657 4.776916 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389121 0.0704131 0.0657429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6404855839 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6006337442 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= -0.000004 0.000012 -0.000014 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1665. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 3400 3324. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1665. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 1270 732. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000087 0.000005637 0.000002197 2 9 0.000002876 0.000004245 0.000002015 3 9 -0.000002748 -0.000002383 -0.000001226 4 8 -0.000001029 -0.000001309 -0.000000693 5 7 0.000004835 -0.000001219 0.000000190 6 7 0.000004540 -0.000003694 -0.000000950 7 7 0.000007381 -0.000002961 -0.000000137 8 7 -0.000001433 0.000001253 0.000000268 9 7 -0.000003628 -0.000007405 -0.000003314 10 6 0.000006200 -0.000004781 -0.000001070 11 6 0.000006340 -0.000001012 0.000000315 12 6 0.000003160 0.000000643 0.000000626 13 6 0.000000234 0.000000640 0.000000357 14 6 -0.000001149 0.000003193 0.000001067 15 6 -0.000004030 0.000003370 0.000000796 16 6 -0.000000844 0.000003161 0.000001152 17 6 -0.000000350 0.000004001 0.000001484 18 6 -0.000001059 0.000001753 0.000000470 19 6 -0.000003240 -0.000005878 -0.000002666 20 6 -0.000001594 -0.000000276 -0.000000287 21 6 -0.000000910 -0.000000042 -0.000000097 22 6 -0.000001365 -0.000001915 -0.000000888 23 6 -0.000002612 -0.000003994 -0.000001888 24 6 -0.000003401 -0.000004201 -0.000001968 25 6 -0.000002897 -0.000002337 -0.000001279 26 6 0.000000188 0.000000835 0.000000400 27 6 -0.000001219 -0.000000859 -0.000000522 28 6 -0.000001275 -0.000000759 -0.000000447 29 6 -0.000000074 0.000001030 0.000000393 30 6 0.000001360 0.000002763 0.000001176 31 6 0.000001367 0.000002713 0.000001214 32 1 0.000006554 -0.000006662 -0.000001759 33 1 0.000006787 0.000000910 0.000001167 34 1 -0.000001325 -0.000001188 -0.000000582 35 1 -0.000000119 0.000004750 0.000001798 36 1 0.000000106 0.000004824 0.000001859 37 1 0.000000151 0.000001521 0.000000608 38 1 -0.000000803 -0.000001720 -0.000000749 39 1 -0.000004430 -0.000005797 -0.000002778 40 1 -0.000003500 -0.000002498 -0.000001399 41 1 -0.000002284 -0.000002250 -0.000001147 42 1 -0.000000173 0.000001065 0.000000383 43 1 0.000002429 0.000004140 0.000001901 44 1 0.000004004 0.000002351 0.000001382 45 1 0.000003089 0.000000065 0.000000424 46 1 -0.000005009 0.000001756 0.000000065 47 1 -0.000004970 0.000005021 0.000001321 48 1 -0.000004220 0.000003502 0.000000820 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007405 RMS 0.000002781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000136 RMS 0.000000031 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= -1.36D-11 DEPred=-1.07D-11 R= 1.28D+00 Trust test= 1.28D+00 RLast= 8.55D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-2.46233478D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18302830D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003377 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 0.00000 0.00000 0.00000 0.00000 3.27146 R2 3.23498 -0.00000 0.00000 -0.00000 -0.00000 3.23498 R3 2.56207 0.00000 0.00000 -0.00000 -0.00000 2.56207 R4 2.53989 -0.00000 0.00000 -0.00000 -0.00000 2.53989 R5 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R6 1.83791 0.00000 0.00000 -0.00000 -0.00000 1.83791 R7 2.54863 -0.00000 0.00000 -0.00000 -0.00000 2.54863 R8 2.53712 0.00000 0.00000 -0.00000 -0.00000 2.53712 R9 2.72579 0.00000 0.00000 0.00000 0.00000 2.72579 R10 2.49241 -0.00000 0.00000 -0.00000 -0.00000 2.49241 R11 2.56234 0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49187 0.00000 0.00000 0.00000 0.00000 2.49187 R13 2.45953 -0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19096 -0.00000 0.00000 0.00000 0.00000 2.19096 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05480 0.00000 0.00000 -0.00000 -0.00000 2.05480 R21 2.94839 -0.00000 0.00000 -0.00000 -0.00000 2.94839 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 -0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05907 0.00000 0.00000 0.00000 0.00000 2.05907 R26 2.05670 0.00000 0.00000 0.00000 0.00000 2.05670 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58397 0.00000 0.00000 0.00000 0.00000 2.58397 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69667 -0.00000 0.00000 -0.00000 -0.00000 2.69667 R33 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R34 2.64236 0.00000 0.00000 -0.00000 -0.00000 2.64236 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R38 2.04119 0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64087 -0.00000 0.00000 -0.00000 -0.00000 2.64087 R40 2.61221 0.00000 0.00000 0.00000 0.00000 2.61221 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62874 0.00000 0.00000 -0.00000 -0.00000 2.62874 R44 2.62672 0.00000 0.00000 0.00000 0.00000 2.62672 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 -0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85433 -0.00000 0.00000 -0.00000 -0.00000 1.85433 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12737 -0.00000 0.00000 -0.00000 -0.00000 2.12737 A5 2.23743 0.00000 0.00000 -0.00000 -0.00000 2.23743 A6 1.78478 0.00000 0.00000 0.00000 0.00000 1.78478 A7 1.78531 -0.00000 0.00000 0.00000 0.00000 1.78531 A8 1.95806 -0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01154 -0.00000 0.00000 -0.00000 -0.00000 2.01154 A10 2.12122 -0.00000 0.00000 -0.00000 -0.00000 2.12122 A11 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13894 0.00000 0.00000 0.00000 0.00000 2.13895 A14 2.21680 0.00000 0.00000 -0.00000 -0.00000 2.21680 A15 1.97138 -0.00000 0.00000 -0.00000 -0.00000 1.97138 A16 1.87805 0.00000 0.00000 -0.00000 -0.00000 1.87805 A17 1.88557 0.00000 0.00000 0.00000 0.00000 1.88557 A18 1.93271 0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89846 -0.00000 0.00000 -0.00000 -0.00000 1.89845 A21 1.91363 -0.00000 0.00000 0.00000 0.00000 1.91363 A22 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A23 1.86737 0.00000 0.00000 -0.00000 -0.00000 1.86737 A24 1.90082 0.00000 0.00000 0.00000 0.00000 1.90082 A25 1.93953 -0.00000 0.00000 -0.00000 -0.00000 1.93953 A26 1.91474 -0.00000 0.00000 0.00000 0.00000 1.91474 A27 1.94185 -0.00000 0.00000 -0.00000 -0.00000 1.94185 A28 1.91654 0.00000 0.00000 0.00000 0.00000 1.91654 A29 1.87955 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91611 0.00000 0.00000 -0.00000 -0.00000 1.91611 A31 1.91165 -0.00000 0.00000 -0.00000 -0.00000 1.91165 A32 1.89729 -0.00000 0.00000 -0.00000 -0.00000 1.89729 A33 1.91840 -0.00000 0.00000 -0.00000 -0.00000 1.91840 A34 1.92619 -0.00000 0.00000 0.00000 0.00000 1.92619 A35 1.92875 -0.00000 0.00000 -0.00000 -0.00000 1.92875 A36 1.89860 0.00000 0.00000 0.00000 0.00000 1.89860 A37 1.89715 0.00000 0.00000 0.00000 0.00000 1.89715 A38 1.89412 0.00000 0.00000 -0.00000 -0.00000 1.89412 A39 1.98586 0.00000 0.00000 -0.00000 -0.00000 1.98586 A40 2.15092 -0.00000 0.00000 -0.00000 -0.00000 2.15092 A41 2.14637 0.00000 0.00000 0.00000 0.00000 2.14637 A42 1.92942 0.00000 0.00000 0.00000 0.00000 1.92942 A43 2.10526 -0.00000 0.00000 -0.00000 -0.00000 2.10526 A44 2.24838 0.00000 0.00000 0.00000 0.00000 2.24839 A45 1.98930 -0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08563 -0.00000 0.00000 0.00000 0.00000 2.08563 A47 2.20822 0.00000 0.00000 -0.00000 -0.00000 2.20822 A48 2.11560 0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.09200 -0.00000 0.00000 0.00000 0.00000 2.09200 A50 2.07558 -0.00000 0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 -0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09869 0.00000 0.00000 0.00000 0.00000 2.09869 A53 2.07607 0.00000 0.00000 -0.00000 -0.00000 2.07607 A54 2.08995 0.00000 0.00000 0.00000 0.00000 2.08995 A55 2.09985 -0.00000 0.00000 -0.00000 -0.00000 2.09985 A56 2.09336 0.00000 0.00000 -0.00000 -0.00000 2.09336 A57 2.09376 -0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09498 0.00000 0.00000 0.00000 0.00000 2.09498 A59 2.09444 0.00000 0.00000 -0.00000 -0.00000 2.09444 A60 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A61 2.09333 -0.00000 0.00000 0.00000 0.00000 2.09333 A62 2.10009 -0.00000 0.00000 -0.00000 -0.00000 2.10009 A63 2.10828 0.00000 0.00000 0.00000 0.00000 2.10828 A64 2.08217 -0.00000 0.00000 0.00000 0.00000 2.08217 A65 2.09272 0.00000 0.00000 -0.00000 -0.00000 2.09272 A66 2.10367 -0.00000 0.00000 -0.00000 -0.00000 2.10367 A67 2.13468 -0.00000 0.00000 -0.00000 -0.00000 2.13468 A68 2.04482 0.00000 0.00000 0.00000 0.00000 2.04482 A69 2.08939 -0.00000 0.00000 -0.00000 -0.00000 2.08939 A70 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A71 2.10338 0.00000 0.00000 -0.00000 -0.00000 2.10338 A72 2.06839 -0.00000 0.00000 -0.00000 -0.00000 2.06839 A73 2.07459 0.00000 0.00000 0.00000 0.00000 2.07459 A74 2.14020 -0.00000 0.00000 -0.00000 -0.00000 2.14020 A75 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 A76 2.09992 -0.00000 0.00000 0.00000 0.00000 2.09992 A77 2.12063 -0.00000 0.00000 -0.00000 -0.00000 2.12063 A78 2.07782 -0.00000 0.00000 -0.00000 -0.00000 2.07782 A79 2.12174 0.00000 0.00000 -0.00000 -0.00000 2.12174 A80 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A81 2.07383 -0.00000 0.00000 -0.00000 -0.00000 2.07383 A82 2.05767 0.00000 0.00000 0.00000 0.00000 2.05767 A83 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 A85 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D1 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D2 3.13292 -0.00000 0.00000 -0.00001 -0.00001 3.13292 D3 0.00533 0.00000 0.00000 0.00000 0.00000 0.00533 D4 -3.12095 0.00000 0.00000 -0.00000 -0.00000 -3.12095 D5 1.24345 0.00000 0.00000 -0.00001 -0.00001 1.24344 D6 -0.85139 -0.00000 0.00000 -0.00001 -0.00001 -0.85140 D7 -2.93463 -0.00000 0.00000 -0.00001 -0.00001 -2.93464 D8 0.00645 0.00000 0.00000 0.00000 0.00000 0.00645 D9 3.07608 0.00000 0.00000 0.00000 0.00000 3.07608 D10 -0.00818 -0.00000 0.00000 -0.00000 -0.00000 -0.00818 D11 -3.13728 -0.00000 0.00000 -0.00000 -0.00000 -3.13728 D12 -3.07202 -0.00000 0.00000 -0.00000 -0.00000 -3.07202 D13 0.08207 0.00000 0.00000 0.00000 0.00000 0.08207 D14 -1.34771 0.00000 0.00000 0.00001 0.00001 -1.34769 D15 2.79689 0.00000 0.00000 0.00002 0.00002 2.79691 D16 0.74990 0.00000 0.00000 0.00002 0.00002 0.74992 D17 1.70768 0.00000 0.00000 0.00001 0.00001 1.70770 D18 -0.43090 0.00000 0.00000 0.00001 0.00001 -0.43089 D19 -2.47789 -0.00000 0.00000 0.00001 0.00001 -2.47788 D20 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00287 D21 3.13049 -0.00000 0.00000 -0.00000 -0.00000 3.13049 D22 -0.00180 -0.00000 0.00000 -0.00000 -0.00000 -0.00180 D23 -3.13501 -0.00000 0.00000 -0.00000 -0.00000 -3.13501 D24 0.00589 0.00000 0.00000 0.00000 0.00000 0.00589 D25 3.13429 0.00000 0.00000 0.00000 0.00000 3.13429 D26 -0.00628 0.00000 0.00000 -0.00000 -0.00000 -0.00628 D27 -3.13869 0.00000 0.00000 0.00001 0.00001 -3.13868 D28 0.01062 0.00000 0.00000 0.00000 0.00000 0.01062 D29 -3.13840 0.00000 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0.00000 0.00000 -0.00917 D103 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D104 3.13876 0.00000 0.00000 0.00000 0.00000 3.13876 D105 0.02865 -0.00000 0.00000 -0.00000 -0.00000 0.02865 D106 -3.13394 0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11940 -0.00000 0.00000 -0.00000 -0.00000 -3.11940 D108 0.00120 0.00000 0.00000 0.00000 0.00000 0.00120 D109 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D110 -0.00129 0.00000 0.00000 -0.00000 -0.00000 -0.00129 D111 0.00109 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D112 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D113 -3.13827 -0.00000 0.00000 0.00000 0.00000 -3.13827 D114 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D115 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D117 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D118 3.13423 0.00000 0.00000 -0.00000 -0.00000 3.13423 D119 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12265 0.00000 0.00000 0.00000 0.00000 3.12265 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 0.00000 0.00000 0.00000 0.00000 -0.01617 D124 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 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 0.000034 0.000004 NO Predicted change in Energy=-1.356166D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902573 8.103134 6.706888 2 9 0 -1.698130 11.030780 3.033326 3 9 0 2.321041 9.169914 -0.074342 4 8 0 1.177341 8.315332 4.492181 5 7 0 1.079682 11.286609 4.980817 6 7 0 2.365406 11.070296 5.325854 7 7 0 2.158772 13.024912 4.211950 8 7 0 -0.480472 7.326292 6.511771 9 7 0 3.576962 4.014984 12.028683 10 6 0 2.968358 12.140007 4.844462 11 6 0 0.977441 12.448235 4.315454 12 6 0 0.046921 10.313776 5.240815 13 6 0 0.063491 9.133604 4.239441 14 6 0 -1.258094 8.319206 4.395839 15 6 0 -1.262416 7.089523 3.487060 16 6 0 -1.427850 7.895333 5.824283 17 6 0 -2.170522 7.374846 8.072255 18 6 0 -0.877188 7.027850 7.795469 19 6 0 2.820683 4.525149 11.313140 20 6 0 0.069110 6.385340 8.712504 21 6 0 -0.209308 6.270893 10.078626 22 6 0 0.686411 5.659982 10.934118 23 6 0 1.889788 5.153219 10.432605 24 6 0 2.181298 5.264746 9.070415 25 6 0 1.275656 5.875399 8.223229 26 6 0 0.192688 9.629688 2.811837 27 6 0 1.221288 9.171728 1.994932 28 6 0 1.317603 9.628085 0.693554 29 6 0 0.423881 10.533477 0.153341 30 6 0 -0.604498 11.000366 0.960166 31 6 0 -0.698082 10.542392 2.259019 32 1 0 4.029027 12.289371 4.960833 33 1 0 0.037755 12.824089 3.946434 34 1 0 0.992100 7.854237 5.328240 35 1 0 -2.085126 8.974998 4.125268 36 1 0 -2.727360 7.232195 8.981974 37 1 0 -1.127461 6.672800 10.482548 38 1 0 0.464583 5.578178 11.988075 39 1 0 3.110565 4.872116 8.684016 40 1 0 1.494814 5.956519 7.169172 41 1 0 1.937702 8.464918 2.381619 42 1 0 0.534344 10.864940 -0.868187 43 1 0 -1.329094 11.713548 0.596354 44 1 0 -0.907548 10.831501 5.209368 45 1 0 0.199105 9.920983 6.243256 46 1 0 -0.411948 6.452176 3.721626 47 1 0 -2.177908 6.517995 3.627581 48 1 0 -1.197598 7.387351 2.442087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849417 0.000000 3 F 8.626080 5.410560 0.000000 4 O 4.647112 4.215477 4.784506 0.000000 5 N 5.382582 3.402118 5.619253 3.012771 0.000000 6 N 6.201847 4.665787 5.724993 3.113894 1.348677 7 N 7.487712 4.499045 5.767117 4.818909 2.185701 8 N 2.551103 5.225466 7.390826 2.793795 4.523496 9 N 9.328389 12.568390 13.214911 9.002779 10.430022 10 C 7.364293 5.127057 5.782310 4.237922 2.077012 11 C 6.297092 3.288117 5.641184 4.141506 1.342585 12 C 3.966841 2.903843 5.893296 2.414970 1.442428 13 C 3.993457 2.856098 4.868940 1.405029 2.493534 14 C 2.844634 3.066383 5.789338 2.437343 3.822680 15 C 3.752974 3.991143 5.463770 2.909517 5.033117 16 C 1.731180 4.206366 7.104401 2.955996 4.301151 17 C 1.711879 6.243381 9.474358 4.990955 5.951698 18 C 2.538391 6.274982 8.760768 4.097611 5.467051 19 C 8.171609 11.458543 12.308462 7.974431 9.425855 20 C 3.975452 7.546941 9.488610 4.771182 6.242531 21 C 4.688219 8.631880 10.857705 6.108264 7.266812 22 C 6.059643 9.846523 11.669526 6.985016 8.200939 23 C 6.749052 10.107829 11.256810 6.767213 8.246014 24 C 6.283984 9.205626 9.944670 5.592337 7.362147 25 C 4.971890 7.896610 8.988679 4.459110 6.311326 26 C 5.204077 2.363748 3.615427 2.349602 2.869951 27 C 6.352216 3.613493 2.343365 2.640378 3.661732 28 C 7.503036 4.066538 1.344051 4.021512 4.603035 29 C 7.740855 3.611725 2.347415 4.930862 4.929686 30 C 6.833733 2.344130 3.602713 4.781159 4.368527 31 C 5.531121 1.355791 4.055043 3.669335 3.335039 32 H 8.283741 6.172492 6.164513 4.913729 3.115215 33 H 6.209111 2.657634 5.893474 4.682456 2.125890 34 H 4.138973 4.753355 5.717078 0.972583 3.451022 35 H 2.844842 2.359734 6.090077 3.348653 4.011424 36 H 2.442387 7.132670 10.547890 6.047985 6.851358 37 H 4.410498 8.649194 11.383131 6.625294 7.511841 38 H 6.753079 10.704939 12.721985 8.011770 9.059040 39 H 7.106782 9.642769 9.787914 5.758870 7.680098 40 H 4.915148 7.283422 7.967250 3.582049 5.776772 41 H 6.501316 4.497515 2.583741 2.248332 3.931153 42 H 8.764801 4.498138 2.587584 5.970552 5.889486 43 H 7.269769 2.557575 4.499266 5.745220 5.020756 44 H 3.696847 2.323766 6.411104 3.345478 2.051449 45 H 3.624905 3.890347 6.706621 2.569304 2.057694 46 H 4.223822 4.805376 5.409686 2.567284 5.213662 47 H 3.538352 4.576958 6.401363 3.903286 5.931510 48 H 4.648420 3.724871 4.678757 3.271753 5.180286 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850050 6.687978 0.000000 9 N 9.806793 12.012134 7.606829 0.000000 10 C 1.318929 1.355934 6.151927 10.862754 0.000000 11 C 2.201379 1.318640 5.760522 11.720543 2.082932 12 C 2.440272 3.587302 3.289154 9.910152 3.467998 13 C 3.198419 4.419642 2.953939 9.960775 4.224069 14 C 4.643617 5.818287 2.463278 10.008216 5.715128 15 C 5.691116 6.889037 3.133109 10.287453 6.726766 16 C 4.971680 6.463439 1.301527 8.865655 6.189018 17 C 6.463258 8.097406 2.300812 7.744389 7.715796 18 C 5.740626 7.617311 1.376348 6.843749 7.044915 19 C 8.882219 11.095540 6.465073 1.159408 9.992581 20 C 6.220224 8.288884 2.455740 5.377792 7.515557 21 C 7.228572 9.254321 3.729591 4.819511 8.481777 22 C 7.971395 10.079563 4.867788 3.501339 9.180519 23 C 7.830511 10.036556 5.070830 2.586426 9.011430 24 C 6.910864 9.155619 4.228671 3.501590 8.108475 25 C 6.047255 8.245350 2.849240 4.820646 7.316190 26 C 3.621649 4.165735 4.410021 11.310546 4.258828 27 C 4.001076 4.543245 5.167538 11.524641 4.470208 28 C 4.963474 4.962369 6.510221 12.848998 5.124918 29 C 5.550909 5.068471 7.178685 13.908861 5.573321 30 C 5.280573 4.723192 6.658417 13.740168 5.399244 31 C 4.366821 4.258927 5.336342 12.503175 4.762318 32 H 2.094521 2.144691 6.882815 10.891480 1.077437 33 H 3.224369 2.146985 6.088948 12.467922 3.140519 34 H 3.497000 5.416928 1.961617 8.143544 4.744203 35 H 5.063489 5.866855 3.314896 10.914437 6.006016 36 H 7.350816 8.954496 3.340548 7.705670 8.581774 37 H 7.624275 9.511522 4.075870 5.620152 8.857432 38 H 8.840909 10.899185 5.825713 3.483120 10.017869 39 H 7.088720 9.347373 4.861809 3.484106 8.220988 40 H 5.505131 7.690786 2.492029 5.632028 6.768393 41 H 3.954674 4.918590 4.919572 10.749648 4.542480 42 H 6.462284 5.754306 8.247161 14.916725 6.339131 43 H 6.035833 5.192053 7.413523 14.629949 6.057754 44 H 3.283720 3.899771 3.763660 10.633851 4.107066 45 H 2.618283 4.195339 2.695616 8.930952 3.814375 46 H 5.622658 7.074594 2.924668 9.531972 6.711085 47 H 6.652013 7.841444 3.442845 10.486281 7.718281 48 H 5.880067 6.795566 4.132835 11.228183 6.761237 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439165 1.547847 0.000000 14 C 4.696058 2.528905 1.560222 0.000000 15 C 5.866770 3.896899 2.549975 1.529058 0.000000 16 C 5.365715 2.892101 2.503824 1.499645 2.477762 17 C 7.054254 4.644504 4.772264 3.903892 4.682956 18 C 6.703039 4.263514 4.238445 3.656525 4.326037 19 C 10.730351 8.836011 8.881283 8.881460 9.192129 20 C 7.544389 5.242683 5.249884 4.912729 5.438208 21 C 8.531241 6.309910 6.508887 6.131036 6.725171 22 C 9.485346 7.381087 7.567878 7.321315 7.829443 23 C 9.563951 7.548655 7.585124 7.508340 7.869324 24 C 8.698358 6.686861 6.541519 6.558262 6.809025 25 C 7.652569 5.486691 5.287325 5.200095 5.508829 26 C 3.289515 2.527678 1.516853 2.516186 3.004278 27 C 4.022410 3.635817 2.525820 3.555064 3.568025 28 C 4.602946 4.770994 3.793498 4.696200 4.572141 29 C 4.614749 5.106149 4.334252 5.072556 5.081152 30 C 3.982061 4.384028 3.832056 4.406774 4.702418 31 C 3.266273 3.081948 2.546910 3.134034 3.707946 32 H 3.123128 4.454047 5.119057 6.635893 7.563716 33 H 1.077244 2.824390 3.702188 4.709051 5.898027 34 H 4.704334 2.636349 1.919525 2.479705 3.009580 35 H 4.634529 2.753615 2.157486 1.089612 2.153875 36 H 7.918904 5.584716 5.822012 4.936899 5.688629 37 H 8.707428 6.489348 6.815446 6.306801 7.009188 38 H 10.311635 8.253838 8.534826 8.253659 8.805335 39 H 9.001785 7.131144 6.870167 7.025388 7.144803 40 H 7.110117 4.980024 4.552568 4.566417 4.737506 41 H 4.530853 3.894654 2.722372 3.780401 3.654377 42 H 5.438133 6.153151 5.413603 6.115846 6.037409 43 H 4.437519 5.042202 4.676269 5.095359 5.453644 44 H 2.639336 1.086296 2.183238 2.663895 4.134570 45 H 3.272495 1.087351 2.157227 2.846413 4.213054 46 H 6.183507 4.174979 2.772045 2.157853 1.088361 47 H 6.752565 4.686186 3.498521 2.163478 1.088354 48 H 5.818319 4.236233 2.805392 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715940 6.598200 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714137 3.015061 2.496367 3.708436 1.398893 22 C 5.964672 4.392389 3.763910 2.446757 2.417182 23 C 6.305755 5.195479 4.257333 1.427018 2.791368 24 C 5.521170 4.938339 3.753447 2.446555 2.417678 25 C 4.140534 3.761287 2.479084 3.709156 1.398279 26 C 3.835225 6.192016 5.722830 10.258403 6.734904 27 C 4.828150 7.187977 6.530394 10.534598 7.363236 28 C 6.071599 8.466955 7.874994 11.877492 8.739433 29 C 6.522905 8.911626 8.507898 12.899061 9.517993 30 C 5.829130 8.135025 7.910538 12.682443 9.047152 31 C 4.500065 6.781972 6.560211 11.426549 7.714735 32 H 7.059080 8.501053 7.732381 10.104209 8.038256 33 H 5.474208 7.182837 7.017734 11.440519 8.010862 34 H 2.470608 4.214453 3.203806 7.088412 3.803001 35 H 2.117625 4.259869 4.326762 9.774130 5.691203 36 H 3.478433 1.076107 2.207416 6.598728 2.934284 37 H 4.825376 2.718521 2.721964 4.570572 2.155799 38 H 6.851485 5.050291 4.634634 2.667511 3.396655 39 H 6.157527 5.876036 4.619403 2.667716 3.397221 40 H 3.756287 4.032604 2.677011 4.580308 2.144386 41 H 4.848020 7.102753 6.268856 9.801709 6.920722 42 H 7.580100 9.971387 9.579908 13.921388 10.586450 43 H 6.474546 8.684551 8.601584 13.555192 9.809010 44 H 3.044653 4.662584 4.599631 9.535503 5.744056 45 H 2.631687 3.929782 3.455140 7.854389 4.314494 46 H 2.745164 4.782455 4.140537 8.473159 5.014454 47 H 2.699100 4.526519 4.395806 9.382172 5.560857 48 H 3.427872 5.713626 5.374998 10.150584 6.475084 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421629 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015567 9.053937 8.999723 7.885245 6.674628 27 C 8.706753 9.619121 9.369612 8.139323 7.047015 28 C 10.083738 11.000609 10.733170 9.484540 8.413110 29 C 10.820435 11.834062 11.694414 10.505344 9.356618 30 C 10.279610 11.387092 11.407790 10.316692 9.085832 31 C 8.923612 10.050477 10.126587 9.085125 7.826127 32 H 8.965342 9.529009 9.243446 8.345545 7.704760 33 H 8.978263 10.028605 10.214827 9.380492 8.252738 34 H 5.149420 6.027775 5.844304 4.703566 3.518120 35 H 6.802451 8.064191 8.377853 7.511512 6.139678 36 H 2.909868 4.235157 5.267308 5.289008 4.294267 37 H 1.080595 2.125993 3.378670 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399719 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286574 9.087279 8.705631 7.418924 6.424042 42 H 11.894999 12.899966 12.734555 11.526077 10.397063 43 H 10.990445 12.148139 12.253610 11.212476 9.951780 44 H 6.707932 7.877695 8.206716 7.445631 6.197797 45 H 5.310369 6.355926 6.568153 5.796763 4.630984 46 H 6.362812 7.338529 7.212664 6.061721 4.842015 47 H 6.749253 7.894681 8.044695 7.085037 5.784463 48 H 7.780740 8.868364 8.852778 7.736738 6.467193 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390003 2.373277 2.711019 2.385951 1.380404 32 H 5.139027 5.138061 5.713487 6.260369 6.255911 33 H 3.393452 4.306838 4.736421 4.447870 3.557562 34 H 3.181755 3.591552 4.973208 5.854978 5.614919 35 H 2.709641 3.938198 4.876654 4.949766 4.038842 36 H 7.235001 8.256656 9.528900 9.938488 9.113455 37 H 8.326210 9.154282 10.513631 11.135708 10.472682 38 H 10.034540 10.646553 12.028948 12.830338 12.335227 39 H 8.101295 8.173119 9.470029 10.584975 10.536366 40 H 5.845859 6.097963 7.446169 8.444959 8.270384 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140641 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898797 4.197545 5.176107 5.236881 4.263340 45 H 3.443766 4.433339 5.668864 6.124764 5.451777 46 H 3.360042 3.611771 4.716669 5.485279 5.324356 47 H 3.995972 4.611113 5.522660 5.913015 5.448152 48 H 2.664148 3.038907 3.795325 4.214933 3.949903 31 32 33 34 35 31 C 0.000000 32 H 5.718155 0.000000 33 H 2.931718 4.152732 0.000000 34 H 4.416221 5.387794 5.245912 0.000000 35 H 2.804194 7.004720 4.399331 3.488920 0.000000 36 H 7.763601 9.348442 8.016970 5.250818 5.199752 37 H 9.098600 9.414062 9.050794 5.696948 6.828780 38 H 10.984067 10.350241 10.832978 7.057770 8.936617 39 H 9.377548 8.349931 9.752986 4.964089 8.038099 40 H 7.067434 7.169660 7.724804 2.691299 5.585028 41 H 3.358316 5.064822 5.006078 3.154310 4.414028 42 H 3.376734 6.944012 5.221632 6.904316 5.947109 43 H 2.129375 6.934675 3.784786 6.532454 4.530395 44 H 2.971871 5.153341 2.541458 3.533679 2.451238 45 H 4.131009 4.682112 3.705327 2.395315 3.255529 46 H 4.353270 7.438464 6.391718 2.553103 3.054028 47 H 4.500957 8.579766 6.691610 3.837542 2.508617 48 H 3.199580 7.595491 5.774710 3.652757 2.478190 36 37 38 39 40 36 H 0.000000 37 H 2.263696 0.000000 38 H 4.686247 2.449370 0.000000 39 H 6.303977 4.943485 4.291451 0.000000 40 H 4.768684 4.285772 4.942301 2.466036 0.000000 41 H 8.176008 8.844883 10.138409 7.348745 5.422996 42 H 10.993691 12.213715 13.901014 11.566999 9.466481 43 H 9.610218 11.098947 13.062593 11.485907 9.182580 44 H 5.522615 6.719344 8.685103 7.983276 5.777337 45 H 4.826423 5.502915 7.206482 6.318621 4.272372 46 H 5.800071 6.802257 8.358609 6.287289 3.970767 47 H 5.429687 6.936712 8.818382 7.499627 5.132933 48 H 6.718212 8.072454 9.857070 7.990517 5.625095 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657502 6.246347 4.715464 0.000000 45 H 4.478290 7.181648 6.118511 1.767101 0.000000 46 H 3.371588 6.436952 6.187934 4.651611 4.331816 47 H 4.720294 6.816463 6.074750 4.766780 4.906350 48 H 3.315858 5.104034 4.705316 4.427656 4.776918 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389120 0.0704132 0.0657428 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6405157950 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6006639552 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1488. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2403 1380. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 210. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3007 1519. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000005670 0.000002180 2 9 0.000002883 0.000004311 0.000001987 3 9 -0.000002697 -0.000002397 -0.000001282 4 8 -0.000001108 -0.000001339 -0.000000574 5 7 0.000004634 -0.000001291 -0.000000007 6 7 0.000004635 -0.000003702 -0.000000763 7 7 0.000007329 -0.000003177 -0.000000436 8 7 -0.000001466 0.000001255 0.000000360 9 7 -0.000003637 -0.000007448 -0.000003297 10 6 0.000006180 -0.000004617 -0.000000977 11 6 0.000006429 -0.000000781 0.000000558 12 6 0.000003088 0.000000496 0.000000586 13 6 0.000000305 0.000000908 0.000000305 14 6 -0.000001103 0.000003121 0.000001094 15 6 -0.000004013 0.000003378 0.000000815 16 6 -0.000000962 0.000003129 0.000001058 17 6 -0.000000172 0.000004008 0.000001529 18 6 -0.000001127 0.000001631 0.000000545 19 6 -0.000003157 -0.000005881 -0.000002647 20 6 -0.000001659 -0.000000214 -0.000000301 21 6 -0.000000833 -0.000000051 -0.000000153 22 6 -0.000001407 -0.000001845 -0.000000906 23 6 -0.000002737 -0.000003950 -0.000001830 24 6 -0.000003461 -0.000004196 -0.000002114 25 6 -0.000002902 -0.000002366 -0.000001242 26 6 0.000000133 0.000000880 0.000000301 27 6 -0.000001283 -0.000000831 -0.000000451 28 6 -0.000001405 -0.000000691 -0.000000443 29 6 -0.000000045 0.000001039 0.000000392 30 6 0.000001379 0.000002710 0.000001256 31 6 0.000001517 0.000002523 0.000001145 32 1 0.000006550 -0.000006655 -0.000001754 33 1 0.000006846 0.000000857 0.000001196 34 1 -0.000001317 -0.000001157 -0.000000657 35 1 -0.000000111 0.000004724 0.000001820 36 1 0.000000130 0.000004808 0.000001880 37 1 0.000000147 0.000001574 0.000000620 38 1 -0.000000786 -0.000001705 -0.000000764 39 1 -0.000004409 -0.000005836 -0.000002787 40 1 -0.000003502 -0.000002528 -0.000001395 41 1 -0.000002277 -0.000002234 -0.000001140 42 1 -0.000000171 0.000001059 0.000000397 43 1 0.000002402 0.000004157 0.000001888 44 1 0.000004099 0.000002315 0.000001415 45 1 0.000003143 0.000000077 0.000000395 46 1 -0.000005039 0.000001765 0.000000053 47 1 -0.000004968 0.000005018 0.000001317 48 1 -0.000004202 0.000003477 0.000000827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007448 RMS 0.000002782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000138 RMS 0.000000033 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= 5.91D-12 DEPred=-1.36D-11 R=-4.36D-01 Trust test=-4.36D-01 RLast= 9.55D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-2.64576290D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18302826D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003420 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 -0.00000 0.00000 -0.00000 -0.00000 3.27146 R2 3.23498 0.00000 0.00000 0.00000 0.00000 3.23498 R3 2.56207 0.00000 0.00000 0.00000 0.00000 2.56207 R4 2.53989 0.00000 0.00000 0.00000 0.00000 2.53989 R5 2.65512 -0.00000 0.00000 -0.00000 -0.00000 2.65512 R6 1.83791 -0.00000 0.00000 0.00000 0.00000 1.83791 R7 2.54863 0.00000 0.00000 0.00000 0.00000 2.54863 R8 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R9 2.72579 -0.00000 0.00000 -0.00000 -0.00000 2.72579 R10 2.49241 0.00000 0.00000 0.00000 0.00000 2.49241 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49187 -0.00000 0.00000 -0.00000 -0.00000 2.49187 R13 2.45953 0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19096 0.00000 0.00000 -0.00000 -0.00000 2.19096 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92501 -0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05480 -0.00000 0.00000 0.00000 0.00000 2.05480 R21 2.94839 0.00000 0.00000 0.00000 0.00000 2.94839 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05907 -0.00000 0.00000 -0.00000 -0.00000 2.05907 R26 2.05670 -0.00000 0.00000 -0.00000 -0.00000 2.05670 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58397 -0.00000 0.00000 -0.00000 -0.00000 2.58397 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69667 0.00000 0.00000 0.00000 0.00000 2.69667 R33 2.64352 -0.00000 0.00000 -0.00000 -0.00000 2.64352 R34 2.64236 -0.00000 0.00000 0.00000 0.00000 2.64236 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R38 2.04119 -0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64087 0.00000 0.00000 0.00000 0.00000 2.64087 R40 2.61221 -0.00000 0.00000 -0.00000 -0.00000 2.61221 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62874 -0.00000 0.00000 0.00000 0.00000 2.62874 R44 2.62672 -0.00000 0.00000 -0.00000 -0.00000 2.62672 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85433 -0.00000 0.00000 0.00000 0.00000 1.85433 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12737 0.00000 0.00000 0.00000 0.00000 2.12737 A5 2.23743 -0.00000 0.00000 0.00000 0.00000 2.23743 A6 1.78478 -0.00000 0.00000 -0.00000 -0.00000 1.78478 A7 1.78531 0.00000 0.00000 -0.00000 -0.00000 1.78531 A8 1.95806 0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01154 0.00000 0.00000 0.00000 0.00000 2.01154 A10 2.12122 -0.00000 0.00000 0.00000 0.00000 2.12122 A11 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13895 -0.00000 0.00000 -0.00000 -0.00000 2.13894 A14 2.21680 -0.00000 0.00000 0.00000 0.00000 2.21680 A15 1.97138 0.00000 0.00000 0.00000 0.00000 1.97138 A16 1.87805 -0.00000 0.00000 0.00000 0.00000 1.87805 A17 1.88557 -0.00000 0.00000 -0.00000 -0.00000 1.88557 A18 1.93271 -0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89845 0.00000 0.00000 0.00000 0.00000 1.89846 A21 1.91363 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000203 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.399010D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902558 8.103166 6.706898 2 9 0 -1.698140 11.030766 3.033312 3 9 0 2.321060 9.169922 -0.074331 4 8 0 1.177347 8.315349 4.492191 5 7 0 1.079663 11.286624 4.980820 6 7 0 2.365383 11.070326 5.325882 7 7 0 2.158749 13.024927 4.211950 8 7 0 -0.480471 7.326285 6.511768 9 7 0 3.576949 4.014938 12.028665 10 6 0 2.968333 12.140037 4.844486 11 6 0 0.977421 12.448241 4.315443 12 6 0 0.046906 10.313784 5.240813 13 6 0 0.063491 9.133610 4.239443 14 6 0 -1.258088 8.319200 4.395838 15 6 0 -1.262394 7.089513 3.487065 16 6 0 -1.427845 7.895335 5.824283 17 6 0 -2.170507 7.374878 8.072266 18 6 0 -0.877181 7.027859 7.795472 19 6 0 2.820675 4.525114 11.313125 20 6 0 0.069114 6.385340 8.712503 21 6 0 -0.209280 6.270936 10.078633 22 6 0 0.686435 5.660013 10.934121 23 6 0 1.889784 5.153197 10.432595 24 6 0 2.181270 5.264681 9.070396 25 6 0 1.275632 5.875345 8.223214 26 6 0 0.192690 9.629689 2.811837 27 6 0 1.221298 9.171735 1.994938 28 6 0 1.317615 9.628088 0.693559 29 6 0 0.423888 10.533470 0.153338 30 6 0 -0.604499 11.000352 0.960157 31 6 0 -0.698085 10.542383 2.259011 32 1 0 4.028998 12.289413 4.960873 33 1 0 0.037737 12.824082 3.946404 34 1 0 0.992103 7.854248 5.328246 35 1 0 -2.085124 8.974984 4.125260 36 1 0 -2.727340 7.232240 8.981990 37 1 0 -1.127410 6.672887 10.482564 38 1 0 0.464626 5.578243 11.988084 39 1 0 3.110515 4.872008 8.683988 40 1 0 1.494770 5.956433 7.169151 41 1 0 1.937717 8.464933 2.381632 42 1 0 0.534352 10.864930 -0.868191 43 1 0 -1.329100 11.713527 0.596339 44 1 0 -0.907566 10.831502 5.209359 45 1 0 0.199087 9.920994 6.243255 46 1 0 -0.411924 6.452172 3.721641 47 1 0 -2.177883 6.517980 3.627582 48 1 0 -1.197570 7.387336 2.442091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849402 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647104 4.215477 4.784507 0.000000 5 N 5.382549 3.402123 5.619257 3.012769 0.000000 6 N 6.201810 4.665797 5.725015 3.113899 1.348677 7 N 7.487678 4.499051 5.767115 4.818901 2.185701 8 N 2.551103 5.225472 7.390824 2.793797 4.523505 9 N 9.328388 12.568404 13.214902 9.002780 10.430051 10 C 7.364257 5.127066 5.782327 4.237922 2.077012 11 C 6.297061 3.288119 5.641175 4.141498 1.342585 12 C 3.966810 2.903845 5.893297 2.414969 1.442428 13 C 3.993445 2.856099 4.868940 1.405029 2.493534 14 C 2.844636 3.066384 5.789339 2.437343 3.822680 15 C 3.752993 3.991145 5.463771 2.909517 5.033117 16 C 1.731180 4.206365 7.104401 2.955995 4.301147 17 C 1.711879 6.243373 9.474355 4.990947 5.951672 18 C 2.538391 6.274983 8.760764 4.097607 5.467045 19 C 8.171608 11.458557 12.308454 7.974431 9.425881 20 C 3.975452 7.546946 9.488605 4.771179 6.242536 21 C 4.688220 8.631873 10.857690 6.108247 7.266787 22 C 6.059644 9.846521 11.669511 6.985002 8.200924 23 C 6.749050 10.107839 11.256802 6.767213 8.246034 24 C 6.283982 9.205648 9.944671 5.592352 7.362198 25 C 4.971888 7.896631 8.988683 4.459127 6.311375 26 C 5.204069 2.363748 3.615427 2.349602 2.869954 27 C 6.352212 3.613493 2.343365 2.640379 3.661735 28 C 7.503033 4.066538 1.344051 4.021513 4.603040 29 C 7.740851 3.611724 2.347415 4.930863 4.929692 30 C 6.833725 2.344130 3.602712 4.781159 4.368533 31 C 5.531110 1.355791 4.055043 3.669335 3.335045 32 H 8.283703 6.172503 6.164540 4.913732 3.115215 33 H 6.209084 2.657629 5.893451 4.682443 2.125889 34 H 4.138964 4.753357 5.717077 0.972583 3.451025 35 H 2.844841 2.359735 6.090076 3.348653 4.011426 36 H 2.442388 7.132660 10.547887 6.047975 6.851325 37 H 4.410499 8.649174 11.383109 6.625266 7.511785 38 H 6.753080 10.704930 12.721964 8.011750 9.059008 39 H 7.106780 9.642801 9.787924 5.758897 7.680176 40 H 4.915143 7.283454 7.967265 3.582088 5.776853 41 H 6.501313 4.497515 2.583741 2.248333 3.931154 42 H 8.764797 4.498138 2.587583 5.970553 5.889493 43 H 7.269760 2.557575 4.499266 5.745221 5.020763 44 H 3.696814 2.323767 6.411104 3.345477 2.051449 45 H 3.624868 3.890347 6.706622 2.569303 2.057693 46 H 4.223837 4.805379 5.409693 2.567286 5.213663 47 H 3.538383 4.576958 6.401364 3.903288 5.931511 48 H 4.648438 3.724875 4.678756 3.271750 5.180287 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850057 6.687987 0.000000 9 N 9.806819 12.012169 7.606828 0.000000 10 C 1.318929 1.355934 6.151934 10.862784 0.000000 11 C 2.201379 1.318640 5.760532 11.720577 2.082932 12 C 2.440272 3.587302 3.289165 9.910176 3.467998 13 C 3.198425 4.419639 2.953943 9.960781 4.224073 14 C 4.643621 5.818286 2.463277 10.008212 5.715130 15 C 5.691123 6.889036 3.133096 10.287428 6.726770 16 C 4.971675 6.463435 1.301527 8.865653 6.189013 17 C 6.463224 8.097379 2.300812 7.744388 7.715762 18 C 5.740613 7.617304 1.376347 6.843749 7.044904 19 C 8.882240 11.095569 6.465072 1.159408 9.992605 20 C 6.220221 8.288888 2.455739 5.377791 7.515555 21 C 7.228532 9.254292 3.729588 4.819511 8.481737 22 C 7.971367 10.079546 4.867785 3.501339 9.180491 23 C 7.830526 10.036578 5.070829 2.586426 9.011447 24 C 6.910919 9.155677 4.228671 3.501590 8.108533 25 C 6.047307 8.245402 2.849240 4.820646 7.316243 26 C 3.621664 4.165734 4.410023 11.310550 4.258838 27 C 4.001095 4.543242 5.167538 11.524639 4.470221 28 C 4.963495 4.962368 6.510220 12.848995 5.124935 29 C 5.550930 5.068474 7.178686 13.908861 5.573341 30 C 5.280592 4.723198 6.658419 13.740174 5.399261 31 C 4.366836 4.258931 5.336346 12.503183 4.762332 32 H 2.094521 2.144691 6.882821 10.891508 1.077437 33 H 3.224369 2.146985 6.088958 12.467958 3.140519 34 H 3.497008 5.416927 1.961617 8.143546 4.744207 35 H 5.063493 5.866857 3.314897 10.914437 6.006020 36 H 7.350773 8.954461 3.340548 7.705668 8.581731 37 H 7.624201 9.511459 4.075865 5.620153 8.857357 38 H 8.840859 10.899147 5.825710 3.483120 10.017818 39 H 7.088811 9.347463 4.861810 3.484106 8.221085 40 H 5.505226 7.690872 2.492032 5.632029 6.768487 41 H 3.954691 4.918583 4.919571 10.749641 4.542490 42 H 6.462306 5.754310 8.247161 14.916725 6.339152 43 H 6.035850 5.192062 7.413526 14.629958 6.057772 44 H 3.283719 3.899773 3.763672 10.633878 4.107066 45 H 2.618277 4.195339 2.695629 8.930981 3.814371 46 H 5.622665 7.074593 2.924651 9.531939 6.711090 47 H 6.652018 7.841443 3.442832 10.486253 7.718285 48 H 5.880076 6.795565 4.132823 11.228156 6.761244 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439160 1.547846 0.000000 14 C 4.696056 2.528904 1.560222 0.000000 15 C 5.866766 3.896899 2.549975 1.529057 0.000000 16 C 5.365711 2.892097 2.503823 1.499645 2.477762 17 C 7.054231 4.644482 4.772255 3.903893 4.682965 18 C 6.703036 4.263511 4.238443 3.656524 4.326032 19 C 10.730381 8.836033 8.881288 8.881457 9.192106 20 C 7.544397 5.242690 5.249885 4.912727 5.438196 21 C 8.531220 6.309893 6.508874 6.131031 6.725167 22 C 9.485336 7.381079 7.567869 7.321311 7.829434 23 C 9.563975 7.548673 7.585128 7.508337 7.869303 24 C 8.698411 6.686902 6.541537 6.558260 6.808995 25 C 7.652618 5.486731 5.287344 5.200094 5.508801 26 C 3.289509 2.527679 1.516853 2.516186 3.004280 27 C 4.022401 3.635818 2.525820 3.555065 3.568027 28 C 4.602939 4.770996 3.793498 4.696200 4.572142 29 C 4.614745 5.106151 4.334252 5.072557 5.081153 30 C 3.982060 4.384030 3.832056 4.406774 4.702420 31 C 3.266272 3.081949 2.546910 3.134034 3.707947 32 H 3.123128 4.454047 5.119062 6.635897 7.563723 33 H 1.077243 2.824390 3.702178 4.709046 5.898018 34 H 4.704334 2.636353 1.919526 2.479702 3.009572 35 H 4.634530 2.753615 2.157487 1.089612 2.153875 36 H 7.918875 5.584690 5.822002 4.936900 5.688641 37 H 8.707376 6.489307 6.815421 6.306795 7.009194 38 H 10.311607 8.253818 8.534811 8.253654 8.805331 39 H 9.001865 7.131204 6.870195 7.025387 7.144765 40 H 7.110194 4.980090 4.552604 4.566417 4.737465 41 H 4.530843 3.894654 2.722372 3.780401 3.654378 42 H 5.438130 6.153153 5.413603 6.115846 6.037411 43 H 4.437520 5.042203 4.676269 5.095359 5.453646 44 H 2.639339 1.086296 2.183238 2.663896 4.134571 45 H 3.272497 1.087351 2.157226 2.846411 4.213051 46 H 6.183504 4.174979 2.772047 2.157853 1.088361 47 H 6.752562 4.686185 3.498521 2.163477 1.088354 48 H 5.818316 4.236232 2.805391 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715939 6.598199 5.684343 0.000000 20 C 3.586473 2.530809 1.466033 4.218384 0.000000 21 C 4.714135 3.015063 2.496367 3.708436 1.398893 22 C 5.964670 4.392391 3.763910 2.446757 2.417182 23 C 6.305754 5.195478 4.257332 1.427018 2.791367 24 C 5.521169 4.938336 3.753446 2.446555 2.417678 25 C 4.140534 3.761284 2.479084 3.709155 1.398279 26 C 3.835224 6.192010 5.722828 10.258406 6.734904 27 C 4.828150 7.187972 6.530391 10.534595 7.363233 28 C 6.071599 8.466951 7.874991 11.877488 8.739430 29 C 6.522904 8.911622 8.507896 12.899061 9.517991 30 C 5.829129 8.135019 7.910537 12.682448 9.047152 31 C 4.500064 6.781965 6.560210 11.426556 7.714737 32 H 7.059075 8.501017 7.732367 10.104231 8.038251 33 H 5.474204 7.182820 7.017735 11.440551 8.010874 34 H 2.470605 4.214444 3.203802 7.088412 3.802998 35 H 2.117625 4.259869 4.326763 9.774130 5.691204 36 H 3.478433 1.076107 2.207416 6.598726 2.934283 37 H 4.825373 2.718525 2.721963 4.570573 2.155799 38 H 6.851483 5.050293 4.634634 2.667511 3.396655 39 H 6.157527 5.876033 4.619402 2.667716 3.397220 40 H 3.756287 4.032599 2.677010 4.580308 2.144386 41 H 4.848020 7.102749 6.268852 9.801703 6.920717 42 H 7.580100 9.971384 9.579906 13.921387 10.586448 43 H 6.474545 8.684545 8.601583 13.555199 9.809012 44 H 3.044651 4.662564 4.599631 9.535527 5.744065 45 H 2.631681 3.929754 3.455136 7.854415 4.314502 46 H 2.745162 4.782461 4.140529 8.473127 5.014436 47 H 2.699103 4.526538 4.395806 9.382147 5.560847 48 H 3.427872 5.713635 5.374994 10.150559 6.475072 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782773 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015555 9.053927 8.999725 7.885259 6.674643 27 C 8.706739 9.619108 9.369609 8.139331 7.047025 28 C 10.083724 11.000596 10.733166 9.484546 8.413118 29 C 10.820423 11.834052 11.694413 10.505353 9.356628 30 C 10.279600 11.387084 11.407794 10.316706 9.085846 31 C 8.923602 10.050471 10.126592 9.085141 7.826143 32 H 8.965296 9.528974 9.243460 8.345606 7.704814 33 H 8.978250 10.028603 10.214854 9.380543 8.252784 34 H 5.149405 6.027763 5.844304 4.703580 3.518137 35 H 6.802449 8.064190 8.377854 7.511514 6.139680 36 H 2.909872 4.235159 5.267306 5.289004 4.294262 37 H 1.080596 2.125994 3.378671 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399720 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136478 1.079651 41 H 8.286558 9.087263 8.705625 7.418929 6.424049 42 H 11.894987 12.899955 12.734553 11.526085 10.397072 43 H 10.990436 12.148133 12.253615 11.212491 9.951795 44 H 6.707920 7.877692 8.206736 7.445671 6.197836 45 H 5.310349 6.355917 6.568175 5.796812 4.631032 46 H 6.362802 7.338513 7.212635 6.061681 4.841976 47 H 6.749258 7.894678 8.044672 7.084998 5.784426 48 H 7.780734 8.868353 8.852756 7.736708 6.467165 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390002 2.373276 2.711019 2.385951 1.380404 32 H 5.139041 5.138080 5.713512 6.260395 6.255934 33 H 3.393435 4.306817 4.736399 4.447850 3.557545 34 H 3.181755 3.591551 4.973207 5.854978 5.614919 35 H 2.709641 3.938198 4.876653 4.949766 4.038842 36 H 7.234993 8.256650 9.528895 9.938483 9.113448 37 H 8.326187 9.154259 10.513609 11.135687 10.472661 38 H 10.034524 10.646535 12.028929 12.830321 12.335213 39 H 8.101320 8.173137 9.470044 10.584994 10.536389 40 H 5.845888 6.097986 7.446189 8.444980 8.270409 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898797 4.197545 5.176107 5.236882 4.263341 45 H 3.443767 4.433340 5.668865 6.124765 5.451779 46 H 3.360047 3.611777 4.716675 5.485285 5.324361 47 H 3.995972 4.611114 5.522660 5.913015 5.448152 48 H 2.664148 3.038905 3.795324 4.214935 3.949905 31 32 33 34 35 31 C 0.000000 32 H 5.718172 0.000000 33 H 2.931703 4.152732 0.000000 34 H 4.416221 5.387800 5.245909 0.000000 35 H 2.804193 7.004726 4.399328 3.488918 0.000000 36 H 7.763593 9.348395 8.016950 5.250809 5.199753 37 H 9.098579 9.413978 9.050755 5.696924 6.828776 38 H 10.984054 10.350181 10.832961 7.057753 8.936615 39 H 9.377575 8.350035 9.753058 4.964114 8.038102 40 H 7.067462 7.169758 7.724872 2.691339 5.585030 41 H 3.358316 5.064839 5.006058 3.154308 4.414028 42 H 3.376734 6.944040 5.221612 6.904316 5.947109 43 H 2.129375 6.934697 3.784774 6.532455 4.530394 44 H 2.971872 5.153340 2.541462 3.533683 2.451239 45 H 4.131010 4.682107 3.705331 2.395320 3.255528 46 H 4.353274 7.438472 6.391710 2.553093 3.054028 47 H 4.500956 8.579772 6.691603 3.837536 2.508616 48 H 3.199582 7.595501 5.774699 3.652747 2.478192 36 37 38 39 40 36 H 0.000000 37 H 2.263708 0.000000 38 H 4.686252 2.449371 0.000000 39 H 6.303971 4.943486 4.291451 0.000000 40 H 4.768677 4.285771 4.942301 2.466038 0.000000 41 H 8.176003 8.844859 10.138388 7.348759 5.423017 42 H 10.993687 12.213694 13.900998 11.567015 9.466499 43 H 9.610211 11.098927 13.062581 11.485932 9.182605 44 H 5.522591 6.719308 8.685088 7.983332 5.777395 45 H 4.826391 5.502866 7.206460 6.318690 4.272449 46 H 5.800080 6.802258 8.358599 6.287240 3.970713 47 H 5.429711 6.936733 8.818388 7.499575 5.132877 48 H 6.718224 8.072457 9.857063 7.990478 5.625057 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517424 0.000000 44 H 4.657502 6.246348 4.715465 0.000000 45 H 4.478290 7.181649 6.118512 1.767102 0.000000 46 H 3.371594 6.436958 6.187938 4.651612 4.331812 47 H 4.720295 6.816463 6.074749 4.766780 4.906347 48 H 3.315855 5.104036 4.705320 4.427657 4.776916 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389122 0.0704131 0.0657429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6405054630 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6006536225 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= -0.000002 0.000014 -0.000016 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1665. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 3400 3324. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1665. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 1301 829. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000097 0.000005630 0.000002201 2 9 0.000002888 0.000004235 0.000002013 3 9 -0.000002743 -0.000002386 -0.000001228 4 8 -0.000001019 -0.000001314 -0.000000715 5 7 0.000004799 -0.000001245 0.000000215 6 7 0.000004485 -0.000003660 -0.000000944 7 7 0.000007430 -0.000002932 -0.000000074 8 7 -0.000001434 0.000001262 0.000000243 9 7 -0.000003626 -0.000007404 -0.000003316 10 6 0.000006219 -0.000004757 -0.000001146 11 6 0.000006364 -0.000001082 0.000000299 12 6 0.000003177 0.000000674 0.000000631 13 6 0.000000198 0.000000632 0.000000349 14 6 -0.000001147 0.000003200 0.000001056 15 6 -0.000004028 0.000003371 0.000000790 16 6 -0.000000830 0.000003175 0.000001140 17 6 -0.000000366 0.000004002 0.000001493 18 6 -0.000001062 0.000001755 0.000000486 19 6 -0.000003240 -0.000005881 -0.000002659 20 6 -0.000001591 -0.000000287 -0.000000283 21 6 -0.000000915 -0.000000038 -0.000000100 22 6 -0.000001375 -0.000001917 -0.000000879 23 6 -0.000002601 -0.000004000 -0.000001885 24 6 -0.000003388 -0.000004204 -0.000001967 25 6 -0.000002915 -0.000002326 -0.000001286 26 6 0.000000183 0.000000834 0.000000396 27 6 -0.000001239 -0.000000853 -0.000000501 28 6 -0.000001259 -0.000000768 -0.000000449 29 6 -0.000000079 0.000001033 0.000000390 30 6 0.000001345 0.000002767 0.000001195 31 6 0.000001371 0.000002703 0.000001225 32 1 0.000006547 -0.000006664 -0.000001757 33 1 0.000006778 0.000000917 0.000001163 34 1 -0.000001325 -0.000001196 -0.000000572 35 1 -0.000000113 0.000004748 0.000001797 36 1 0.000000106 0.000004825 0.000001854 37 1 0.000000156 0.000001516 0.000000605 38 1 -0.000000802 -0.000001721 -0.000000748 39 1 -0.000004428 -0.000005797 -0.000002778 40 1 -0.000003498 -0.000002495 -0.000001402 41 1 -0.000002280 -0.000002255 -0.000001147 42 1 -0.000000172 0.000001068 0.000000375 43 1 0.000002432 0.000004139 0.000001899 44 1 0.000004011 0.000002354 0.000001381 45 1 0.000003082 0.000000063 0.000000427 46 1 -0.000005006 0.000001755 0.000000065 47 1 -0.000004970 0.000005021 0.000001322 48 1 -0.000004221 0.000003503 0.000000822 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007430 RMS 0.000002781 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 0.000000036 Search for a local minimum. Step number 258 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 258 DE= 2.82D-11 DEPred=-1.40D-11 R=-2.02D+00 Trust test=-2.02D+00 RLast= 9.61D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-3.11541867D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18302830D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003654 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 0.00000 0.00000 0.00000 0.00000 3.27146 R2 3.23498 -0.00000 0.00000 -0.00000 -0.00000 3.23498 R3 2.56207 -0.00000 0.00000 -0.00000 -0.00000 2.56207 R4 2.53989 -0.00000 0.00000 -0.00000 -0.00000 2.53989 R5 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R6 1.83791 0.00000 0.00000 0.00000 0.00000 1.83791 R7 2.54863 -0.00000 0.00000 -0.00000 -0.00000 2.54863 R8 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R9 2.72579 -0.00000 0.00000 0.00000 0.00000 2.72579 R10 2.49241 -0.00000 0.00000 0.00000 0.00000 2.49241 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49187 0.00000 0.00000 0.00000 0.00000 2.49187 R13 2.45953 -0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19096 -0.00000 0.00000 0.00000 0.00000 2.19096 R16 2.03606 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R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R38 2.04119 0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64087 -0.00000 0.00000 -0.00000 -0.00000 2.64087 R40 2.61221 0.00000 0.00000 0.00000 0.00000 2.61221 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62874 0.00000 0.00000 -0.00000 -0.00000 2.62874 R44 2.62672 0.00000 0.00000 0.00000 0.00000 2.62672 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85433 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 -0.00917 D103 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D104 3.13875 0.00000 0.00000 0.00000 0.00000 3.13876 D105 0.02865 -0.00000 0.00000 -0.00000 -0.00000 0.02865 D106 -3.13394 0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11940 -0.00000 0.00000 -0.00000 -0.00000 -3.11940 D108 0.00120 0.00000 0.00000 0.00000 0.00000 0.00120 D109 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D110 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D111 0.00109 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D112 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D113 -3.13827 -0.00000 0.00000 0.00000 0.00000 -3.13827 D114 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D115 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D117 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D118 3.13423 0.00000 0.00000 -0.00000 -0.00000 3.13423 D119 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12265 0.00000 0.00000 0.00000 0.00000 3.12265 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 0.00000 0.00000 0.00000 0.00000 -0.01617 D124 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000218 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.597032D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902574 8.103133 6.706887 2 9 0 -1.698130 11.030780 3.033326 3 9 0 2.321040 9.169913 -0.074343 4 8 0 1.177340 8.315332 4.492181 5 7 0 1.079684 11.286609 4.980817 6 7 0 2.365407 11.070295 5.325855 7 7 0 2.158775 13.024910 4.211950 8 7 0 -0.480472 7.326293 6.511771 9 7 0 3.576963 4.014987 12.028684 10 6 0 2.968360 12.140005 4.844462 11 6 0 0.977444 12.448234 4.315453 12 6 0 0.046922 10.313776 5.240815 13 6 0 0.063491 9.133604 4.239441 14 6 0 -1.258094 8.319207 4.395839 15 6 0 -1.262417 7.089524 3.487060 16 6 0 -1.427850 7.895334 5.824283 17 6 0 -2.170523 7.374844 8.072255 18 6 0 -0.877189 7.027849 7.795469 19 6 0 2.820684 4.525151 11.313140 20 6 0 0.069110 6.385340 8.712505 21 6 0 -0.209310 6.270889 10.078625 22 6 0 0.686409 5.659978 10.934117 23 6 0 1.889789 5.153220 10.432605 24 6 0 2.181301 5.264751 9.070416 25 6 0 1.275658 5.875403 8.223230 26 6 0 0.192687 9.629688 2.811837 27 6 0 1.221287 9.171727 1.994932 28 6 0 1.317602 9.628084 0.693554 29 6 0 0.423881 10.533477 0.153341 30 6 0 -0.604498 11.000366 0.960166 31 6 0 -0.698082 10.542392 2.259019 32 1 0 4.029029 12.289369 4.960834 33 1 0 0.037758 12.824089 3.946432 34 1 0 0.992099 7.854237 5.328240 35 1 0 -2.085126 8.974999 4.125269 36 1 0 -2.727361 7.232192 8.981973 37 1 0 -1.127464 6.672793 10.482547 38 1 0 0.464580 5.578172 11.988074 39 1 0 3.110569 4.872124 8.684018 40 1 0 1.494817 5.956526 7.169174 41 1 0 1.937701 8.464917 2.381619 42 1 0 0.534343 10.864940 -0.868188 43 1 0 -1.329094 11.713549 0.596354 44 1 0 -0.907547 10.831502 5.209368 45 1 0 0.199105 9.920983 6.243256 46 1 0 -0.411949 6.452176 3.721625 47 1 0 -2.177909 6.517997 3.627582 48 1 0 -1.197600 7.387352 2.442087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849419 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647113 4.215477 4.784506 0.000000 5 N 5.382585 3.402119 5.619253 3.012771 0.000000 6 N 6.201849 4.665788 5.724994 3.113894 1.348676 7 N 7.487714 4.499046 5.767117 4.818908 2.185701 8 N 2.551103 5.225466 7.390826 2.793794 4.523495 9 N 9.328389 12.568389 13.214910 9.002779 10.430020 10 C 7.364295 5.127058 5.782310 4.237922 2.077012 11 C 6.297095 3.288117 5.641183 4.141506 1.342585 12 C 3.966843 2.903843 5.893296 2.414970 1.442428 13 C 3.993458 2.856098 4.868940 1.405029 2.493534 14 C 2.844634 3.066383 5.789338 2.437343 3.822680 15 C 3.752973 3.991143 5.463769 2.909517 5.033117 16 C 1.731180 4.206366 7.104401 2.955996 4.301152 17 C 1.711879 6.243382 9.474358 4.990955 5.951700 18 C 2.538391 6.274983 8.760767 4.097611 5.467051 19 C 8.171610 11.458543 12.308462 7.974431 9.425854 20 C 3.975452 7.546941 9.488610 4.771182 6.242531 21 C 4.688219 8.631881 10.857705 6.108265 7.266815 22 C 6.059643 9.846524 11.669527 6.985017 8.200940 23 C 6.749052 10.107829 11.256809 6.767213 8.246013 24 C 6.283985 9.205625 9.944668 5.592336 7.362143 25 C 4.971891 7.896608 8.988678 4.459108 6.311323 26 C 5.204078 2.363748 3.615427 2.349601 2.869951 27 C 6.352216 3.613493 2.343365 2.640378 3.661732 28 C 7.503036 4.066538 1.344051 4.021512 4.603035 29 C 7.740856 3.611725 2.347415 4.930862 4.929686 30 C 6.833734 2.344130 3.602713 4.781159 4.368527 31 C 5.531121 1.355791 4.055043 3.669335 3.335040 32 H 8.283743 6.172493 6.164515 4.913729 3.115215 33 H 6.209114 2.657635 5.893472 4.682455 2.125890 34 H 4.138973 4.753355 5.717078 0.972583 3.451021 35 H 2.844842 2.359734 6.090077 3.348652 4.011424 36 H 2.442387 7.132671 10.547890 6.047985 6.851360 37 H 4.410498 8.649196 11.383133 6.625296 7.511846 38 H 6.753079 10.704940 12.721986 8.011772 9.059043 39 H 7.106782 9.642767 9.787912 5.758867 7.680092 40 H 4.915148 7.283420 7.967248 3.582045 5.776766 41 H 6.501315 4.497515 2.583741 2.248332 3.931153 42 H 8.764801 4.498138 2.587584 5.970552 5.889487 43 H 7.269770 2.557575 4.499266 5.745220 5.020757 44 H 3.696850 2.323766 6.411103 3.345478 2.051449 45 H 3.624907 3.890346 6.706621 2.569304 2.057694 46 H 4.223821 4.805375 5.409685 2.567284 5.213662 47 H 3.538350 4.576958 6.401363 3.903286 5.931510 48 H 4.648419 3.724871 4.678757 3.271753 5.180286 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850049 6.687978 0.000000 9 N 9.806791 12.012132 7.606829 0.000000 10 C 1.318929 1.355934 6.151926 10.862751 0.000000 11 C 2.201379 1.318640 5.760521 11.720541 2.082932 12 C 2.440272 3.587302 3.289153 9.910151 3.467998 13 C 3.198419 4.419642 2.953939 9.960774 4.224069 14 C 4.643617 5.818287 2.463278 10.008216 5.715128 15 C 5.691117 6.889037 3.133109 10.287454 6.726766 16 C 4.971680 6.463440 1.301527 8.865655 6.189018 17 C 6.463260 8.097408 2.300812 7.744389 7.715797 18 C 5.740626 7.617311 1.376348 6.843750 7.044915 19 C 8.882217 11.095537 6.465074 1.159408 9.992578 20 C 6.220223 8.288883 2.455740 5.377792 7.515556 21 C 7.228574 9.254324 3.729591 4.819511 8.481779 22 C 7.971396 10.079565 4.867788 3.501339 9.180520 23 C 7.830509 10.036554 5.070831 2.586426 9.011427 24 C 6.910859 9.155615 4.228671 3.501590 8.108469 25 C 6.047250 8.245345 2.849240 4.820646 7.316184 26 C 3.621649 4.165735 4.410021 11.310546 4.258828 27 C 4.001077 4.543245 5.167538 11.524641 4.470208 28 C 4.963475 4.962369 6.510221 12.848998 5.124918 29 C 5.550910 5.068472 7.178685 13.908860 5.573323 30 C 5.280574 4.723193 6.658416 13.740168 5.399245 31 C 4.366821 4.258928 5.336342 12.503174 4.762319 32 H 2.094521 2.144691 6.882814 10.891476 1.077437 33 H 3.224369 2.146985 6.088948 12.467921 3.140519 34 H 3.496999 5.416927 1.961617 8.143544 4.744202 35 H 5.063489 5.866856 3.314896 10.914437 6.006016 36 H 7.350818 8.954498 3.340548 7.705670 8.581776 37 H 7.624280 9.511527 4.075870 5.620152 8.857437 38 H 8.840911 10.899189 5.825713 3.483120 10.017872 39 H 7.088712 9.347365 4.861809 3.484106 8.220980 40 H 5.505123 7.690778 2.492029 5.632028 6.768385 41 H 3.954675 4.918589 4.919572 10.749647 4.542480 42 H 6.462285 5.754307 8.247161 14.916725 6.339132 43 H 6.035834 5.192055 7.413523 14.629949 6.057755 44 H 3.283720 3.899771 3.763660 10.633851 4.107066 45 H 2.618283 4.195339 2.695616 8.930952 3.814375 46 H 5.622657 7.074593 2.924669 9.531974 6.711084 47 H 6.652013 7.841444 3.442846 10.486282 7.718281 48 H 5.880068 6.795567 4.132835 11.228184 6.761238 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439165 1.547847 0.000000 14 C 4.696058 2.528905 1.560222 0.000000 15 C 5.866769 3.896899 2.549975 1.529058 0.000000 16 C 5.365715 2.892101 2.503824 1.499645 2.477762 17 C 7.054256 4.644506 4.772265 3.903892 4.682955 18 C 6.703040 4.263514 4.238445 3.656525 4.326037 19 C 10.730350 8.836010 8.881282 8.881461 9.192130 20 C 7.544389 5.242684 5.249884 4.912729 5.438208 21 C 8.531244 6.309912 6.508888 6.131036 6.725171 22 C 9.485348 7.381089 7.567879 7.321316 7.829443 23 C 9.563950 7.548654 7.585124 7.508341 7.869324 24 C 8.698354 6.686858 6.541518 6.558262 6.809027 25 C 7.652565 5.486688 5.287324 5.200095 5.508831 26 C 3.289514 2.527678 1.516853 2.516186 3.004278 27 C 4.022409 3.635817 2.525820 3.555064 3.568025 28 C 4.602946 4.770994 3.793498 4.696200 4.572140 29 C 4.614749 5.106149 4.334252 5.072556 5.081151 30 C 3.982061 4.384028 3.832056 4.406773 4.702418 31 C 3.266273 3.081948 2.546910 3.134034 3.707945 32 H 3.123128 4.454047 5.119057 6.635893 7.563715 33 H 1.077244 2.824390 3.702188 4.709052 5.898026 34 H 4.704334 2.636349 1.919525 2.479705 3.009580 35 H 4.634530 2.753615 2.157486 1.089612 2.153875 36 H 7.918907 5.584718 5.822013 4.936899 5.688628 37 H 8.707434 6.489352 6.815448 6.306802 7.009187 38 H 10.311638 8.253841 8.534827 8.253660 8.805335 39 H 9.001779 7.131140 6.870165 7.025388 7.144805 40 H 7.110110 4.980020 4.552566 4.566417 4.737508 41 H 4.530852 3.894654 2.722372 3.780400 3.654376 42 H 5.438133 6.153152 5.413603 6.115846 6.037408 43 H 4.437519 5.042202 4.676269 5.095359 5.453644 44 H 2.639336 1.086296 2.183238 2.663896 4.134571 45 H 3.272496 1.087351 2.157227 2.846413 4.213054 46 H 6.183506 4.174980 2.772045 2.157853 1.088361 47 H 6.752565 4.686186 3.498521 2.163478 1.088354 48 H 5.818319 4.236233 2.805392 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715940 6.598200 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218385 0.000000 21 C 4.714137 3.015061 2.496367 3.708436 1.398893 22 C 5.964672 4.392389 3.763910 2.446757 2.417182 23 C 6.305755 5.195479 4.257333 1.427018 2.791368 24 C 5.521170 4.938339 3.753447 2.446555 2.417678 25 C 4.140534 3.761287 2.479084 3.709156 1.398279 26 C 3.835225 6.192017 5.722830 10.258402 6.734904 27 C 4.828150 7.187977 6.530394 10.534598 7.363236 28 C 6.071599 8.466955 7.874994 11.877492 8.739433 29 C 6.522905 8.911626 8.507898 12.899061 9.517992 30 C 5.829130 8.135025 7.910538 12.682443 9.047152 31 C 4.500065 6.781972 6.560211 11.426549 7.714735 32 H 7.059080 8.501055 7.732381 10.104206 8.038255 33 H 5.474208 7.182839 7.017735 11.440518 8.010863 34 H 2.470608 4.214453 3.203807 7.088411 3.803001 35 H 2.117625 4.259869 4.326763 9.774130 5.691203 36 H 3.478433 1.076107 2.207416 6.598728 2.934285 37 H 4.825377 2.718521 2.721964 4.570572 2.155799 38 H 6.851485 5.050291 4.634635 2.667511 3.396656 39 H 6.157527 5.876036 4.619403 2.667716 3.397221 40 H 3.756287 4.032605 2.677012 4.580308 2.144386 41 H 4.848020 7.102753 6.268855 9.801709 6.920722 42 H 7.580100 9.971388 9.579908 13.921388 10.586450 43 H 6.474546 8.684552 8.601584 13.555192 9.809010 44 H 3.044654 4.662587 4.599632 9.535503 5.744057 45 H 2.631687 3.929784 3.455141 7.854388 4.314495 46 H 2.745164 4.782455 4.140538 8.473160 5.014455 47 H 2.699100 4.526517 4.395806 9.382173 5.560857 48 H 3.427872 5.713626 5.374998 10.150585 6.475084 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421629 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015568 9.053938 8.999723 7.885243 6.674627 27 C 8.706754 9.619122 9.369612 8.139322 7.047014 28 C 10.083738 11.000610 10.733170 9.484539 8.413109 29 C 10.820436 11.834063 11.694414 10.505342 9.356617 30 C 10.279611 11.387092 11.407790 10.316690 9.085831 31 C 8.923613 10.050478 10.126587 9.085123 7.826126 32 H 8.965344 9.529010 9.243443 8.345539 7.704754 33 H 8.978266 10.028608 10.214827 9.380489 8.252735 34 H 5.149421 6.027776 5.844304 4.703565 3.518119 35 H 6.802451 8.064191 8.377854 7.511512 6.139678 36 H 2.909868 4.235157 5.267308 5.289009 4.294267 37 H 1.080595 2.125993 3.378670 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399719 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286575 9.087279 8.705631 7.418923 6.424041 42 H 11.895000 12.899967 12.734555 11.526076 10.397062 43 H 10.990446 12.148140 12.253609 11.212474 9.951779 44 H 6.707935 7.877697 8.206716 7.445629 6.197795 45 H 5.310372 6.355927 6.568152 5.796761 4.630981 46 H 6.362812 7.338529 7.212665 6.061723 4.842017 47 H 6.749252 7.894680 8.044696 7.085039 5.784465 48 H 7.780740 8.868364 8.852779 7.736740 6.467194 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390003 2.373277 2.711019 2.385951 1.380404 32 H 5.139028 5.138062 5.713489 6.260371 6.255913 33 H 3.393451 4.306837 4.736420 4.447869 3.557562 34 H 3.181755 3.591552 4.973208 5.854978 5.614919 35 H 2.709641 3.938198 4.876654 4.949766 4.038842 36 H 7.235002 8.256656 9.528900 9.938489 9.113455 37 H 8.326212 9.154284 10.513633 11.135710 10.472684 38 H 10.034541 10.646555 12.028949 12.830339 12.335228 39 H 8.101293 8.173117 9.470027 10.584973 10.536363 40 H 5.845857 6.097960 7.446167 8.444957 8.270382 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140641 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898797 4.197545 5.176106 5.236881 4.263340 45 H 3.443766 4.433339 5.668864 6.124764 5.451777 46 H 3.360041 3.611770 4.716668 5.485278 5.324355 47 H 3.995971 4.611113 5.522659 5.913014 5.448152 48 H 2.664147 3.038907 3.795325 4.214933 3.949902 31 32 33 34 35 31 C 0.000000 32 H 5.718156 0.000000 33 H 2.931717 4.152732 0.000000 34 H 4.416220 5.387793 5.245911 0.000000 35 H 2.804194 7.004721 4.399331 3.488920 0.000000 36 H 7.763602 9.348444 8.016974 5.250819 5.199752 37 H 9.098603 9.414067 9.050800 5.696950 6.828781 38 H 10.984069 10.350244 10.832982 7.057772 8.936617 39 H 9.377546 8.349921 9.752981 4.964087 8.038098 40 H 7.067432 7.169651 7.724798 2.691296 5.585027 41 H 3.358316 5.064823 5.006077 3.154309 4.414028 42 H 3.376734 6.944013 5.221631 6.904316 5.947109 43 H 2.129375 6.934676 3.784786 6.532454 4.530395 44 H 2.971871 5.153341 2.541458 3.533679 2.451238 45 H 4.131009 4.682112 3.705328 2.395315 3.255529 46 H 4.353269 7.438463 6.391717 2.553103 3.054028 47 H 4.500957 8.579765 6.691610 3.837542 2.508617 48 H 3.199579 7.595492 5.774710 3.652758 2.478190 36 37 38 39 40 36 H 0.000000 37 H 2.263696 0.000000 38 H 4.686247 2.449370 0.000000 39 H 6.303978 4.943485 4.291451 0.000000 40 H 4.768685 4.285772 4.942301 2.466036 0.000000 41 H 8.176008 8.844885 10.138410 7.348743 5.422993 42 H 10.993691 12.213716 13.901016 11.566997 9.466478 43 H 9.610219 11.098949 13.062595 11.485905 9.182578 44 H 5.522618 6.719348 8.685106 7.983273 5.777334 45 H 4.826425 5.502919 7.206485 6.318618 4.272367 46 H 5.800071 6.802256 8.358609 6.287292 3.970770 47 H 5.429685 6.936710 8.818381 7.499630 5.132937 48 H 6.718211 8.072453 9.857070 7.990519 5.625097 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657502 6.246346 4.715464 0.000000 45 H 4.478290 7.181648 6.118511 1.767101 0.000000 46 H 3.371587 6.436951 6.187933 4.651611 4.331816 47 H 4.720294 6.816463 6.074750 4.766781 4.906350 48 H 3.315858 5.104034 4.705316 4.427656 4.776919 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389120 0.0704132 0.0657428 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6404886238 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6006367849 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1665. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2237 256. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1665. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 2746 2630. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000121 0.000005677 0.000002173 2 9 0.000002876 0.000004318 0.000001987 3 9 -0.000002697 -0.000002396 -0.000001284 4 8 -0.000001115 -0.000001336 -0.000000557 5 7 0.000004668 -0.000001251 -0.000000034 6 7 0.000004689 -0.000003748 -0.000000782 7 7 0.000007282 -0.000003218 -0.000000509 8 7 -0.000001473 0.000001244 0.000000376 9 7 -0.000003640 -0.000007447 -0.000003296 10 6 0.000006164 -0.000004622 -0.000000886 11 6 0.000006396 -0.000000719 0.000000582 12 6 0.000003070 0.000000467 0.000000579 13 6 0.000000333 0.000000917 0.000000306 14 6 -0.000001105 0.000003118 0.000001105 15 6 -0.000004014 0.000003375 0.000000819 16 6 -0.000000974 0.000003119 0.000001063 17 6 -0.000000156 0.000004003 0.000001519 18 6 -0.000001124 0.000001632 0.000000545 19 6 -0.000003151 -0.000005883 -0.000002648 20 6 -0.000001662 -0.000000205 -0.000000307 21 6 -0.000000826 -0.000000055 -0.000000152 22 6 -0.000001403 -0.000001841 -0.000000913 23 6 -0.000002749 -0.000003942 -0.000001837 24 6 -0.000003470 -0.000004195 -0.000002118 25 6 -0.000002890 -0.000002376 -0.000001233 26 6 0.000000137 0.000000886 0.000000301 27 6 -0.000001270 -0.000000835 -0.000000461 28 6 -0.000001420 -0.000000684 -0.000000434 29 6 -0.000000040 0.000001039 0.000000390 30 6 0.000001390 0.000002707 0.000001245 31 6 0.000001516 0.000002526 0.000001141 32 1 0.000006559 -0.000006654 -0.000001756 33 1 0.000006858 0.000000850 0.000001201 34 1 -0.000001313 -0.000001152 -0.000000662 35 1 -0.000000118 0.000004725 0.000001821 36 1 0.000000130 0.000004808 0.000001885 37 1 0.000000144 0.000001579 0.000000623 38 1 -0.000000786 -0.000001703 -0.000000764 39 1 -0.000004411 -0.000005837 -0.000002787 40 1 -0.000003502 -0.000002531 -0.000001394 41 1 -0.000002281 -0.000002230 -0.000001142 42 1 -0.000000173 0.000001057 0.000000402 43 1 0.000002400 0.000004157 0.000001889 44 1 0.000004093 0.000002311 0.000001414 45 1 0.000003151 0.000000081 0.000000394 46 1 -0.000005042 0.000001767 0.000000052 47 1 -0.000004968 0.000005018 0.000001316 48 1 -0.000004202 0.000003476 0.000000826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007447 RMS 0.000002782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000159 RMS 0.000000039 Search for a local minimum. Step number 259 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 259 DE= -5.87D-11 DEPred=-1.60D-11 R= 3.67D+00 Trust test= 3.67D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 0 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-3.62878646D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18302826D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003822 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 -0.00000 0.00000 -0.00000 -0.00000 3.27146 R2 3.23498 0.00000 0.00000 0.00000 0.00000 3.23498 R3 2.56207 0.00000 0.00000 0.00000 0.00000 2.56207 R4 2.53989 0.00000 0.00000 0.00000 0.00000 2.53989 R5 2.65512 -0.00000 0.00000 -0.00000 -0.00000 2.65512 R6 1.83791 -0.00000 0.00000 -0.00000 -0.00000 1.83791 R7 2.54863 0.00000 0.00000 0.00000 0.00000 2.54863 R8 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R9 2.72579 0.00000 0.00000 -0.00000 -0.00000 2.72579 R10 2.49241 0.00000 0.00000 -0.00000 -0.00000 2.49241 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49187 -0.00000 0.00000 -0.00000 -0.00000 2.49187 R13 2.45953 0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19096 0.00000 0.00000 -0.00000 -0.00000 2.19096 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92501 -0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05480 -0.00000 0.00000 0.00000 0.00000 2.05480 R21 2.94839 0.00000 0.00000 0.00000 0.00000 2.94839 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05907 -0.00000 0.00000 -0.00000 -0.00000 2.05907 R26 2.05670 -0.00000 0.00000 -0.00000 -0.00000 2.05670 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58397 -0.00000 0.00000 -0.00000 -0.00000 2.58397 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69667 0.00000 0.00000 0.00000 0.00000 2.69667 R33 2.64352 -0.00000 0.00000 -0.00000 -0.00000 2.64352 R34 2.64236 -0.00000 0.00000 0.00000 0.00000 2.64236 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R38 2.04119 -0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64087 0.00000 0.00000 0.00000 0.00000 2.64087 R40 2.61221 -0.00000 0.00000 -0.00000 -0.00000 2.61221 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62874 -0.00000 0.00000 0.00000 0.00000 2.62874 R44 2.62672 -0.00000 0.00000 -0.00000 -0.00000 2.62672 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 -0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85433 -0.00000 0.00000 0.00000 0.00000 1.85433 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12737 0.00000 0.00000 -0.00000 -0.00000 2.12737 A5 2.23743 -0.00000 0.00000 -0.00000 -0.00000 2.23743 A6 1.78478 -0.00000 0.00000 -0.00000 -0.00000 1.78478 A7 1.78531 0.00000 0.00000 0.00000 0.00000 1.78531 A8 1.95806 0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01154 0.00000 0.00000 0.00000 0.00000 2.01154 A10 2.12122 -0.00000 0.00000 0.00000 0.00000 2.12122 A11 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13895 -0.00000 0.00000 -0.00000 -0.00000 2.13894 A14 2.21680 0.00000 0.00000 0.00000 0.00000 2.21680 A15 1.97138 0.00000 0.00000 0.00000 0.00000 1.97138 A16 1.87805 -0.00000 0.00000 0.00000 0.00000 1.87805 A17 1.88557 -0.00000 0.00000 -0.00000 -0.00000 1.88557 A18 1.93271 -0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89845 0.00000 0.00000 0.00000 0.00000 1.89846 A21 1.91363 0.00000 0.00000 -0.00000 -0.00000 1.91363 A22 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A23 1.86737 -0.00000 0.00000 0.00000 0.00000 1.86737 A24 1.90082 -0.00000 0.00000 -0.00000 -0.00000 1.90082 A25 1.93953 0.00000 0.00000 0.00000 0.00000 1.93953 A26 1.91474 0.00000 0.00000 0.00000 0.00000 1.91474 A27 1.94185 0.00000 0.00000 0.00000 0.00000 1.94185 A28 1.91654 -0.00000 0.00000 -0.00000 -0.00000 1.91654 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87955 A30 1.91611 -0.00000 0.00000 0.00000 0.00000 1.91611 A31 1.91165 0.00000 0.00000 0.00000 0.00000 1.91165 A32 1.89729 0.00000 0.00000 0.00000 0.00000 1.89729 A33 1.91840 0.00000 0.00000 0.00000 0.00000 1.91840 A34 1.92619 0.00000 0.00000 -0.00000 -0.00000 1.92619 A35 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A36 1.89860 -0.00000 0.00000 -0.00000 -0.00000 1.89860 A37 1.89715 -0.00000 0.00000 -0.00000 -0.00000 1.89715 A38 1.89412 -0.00000 0.00000 0.00000 0.00000 1.89412 A39 1.98586 -0.00000 0.00000 0.00000 0.00000 1.98586 A40 2.15092 0.00000 0.00000 0.00000 0.00000 2.15092 A41 2.14637 0.00000 0.00000 -0.00000 -0.00000 2.14637 A42 1.92942 0.00000 0.00000 -0.00000 -0.00000 1.92942 A43 2.10526 0.00000 0.00000 0.00000 0.00000 2.10526 A44 2.24839 -0.00000 0.00000 -0.00000 -0.00000 2.24838 A45 1.98930 0.00000 0.00000 0.00000 0.00000 1.98931 A46 2.08563 0.00000 0.00000 -0.00000 -0.00000 2.08563 A47 2.20822 -0.00000 0.00000 -0.00000 -0.00000 2.20822 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.09200 0.00000 0.00000 -0.00000 -0.00000 2.09200 A50 2.07558 0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09869 -0.00000 0.00000 -0.00000 -0.00000 2.09869 A53 2.07607 0.00000 0.00000 0.00000 0.00000 2.07607 A54 2.08995 -0.00000 0.00000 -0.00000 -0.00000 2.08995 A55 2.09985 0.00000 0.00000 0.00000 0.00000 2.09985 A56 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A57 2.09376 0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09498 -0.00000 0.00000 -0.00000 -0.00000 2.09498 A59 2.09444 0.00000 0.00000 0.00000 0.00000 2.09444 A60 2.08976 -0.00000 0.00000 -0.00000 -0.00000 2.08976 A61 2.09333 0.00000 0.00000 -0.00000 -0.00000 2.09333 A62 2.10009 0.00000 0.00000 0.00000 0.00000 2.10009 A63 2.10828 -0.00000 0.00000 -0.00000 -0.00000 2.10828 A64 2.08217 0.00000 0.00000 -0.00000 -0.00000 2.08217 A65 2.09272 -0.00000 0.00000 0.00000 0.00000 2.09272 A66 2.10367 0.00000 0.00000 0.00000 0.00000 2.10367 A67 2.13468 0.00000 0.00000 0.00000 0.00000 2.13468 A68 2.04482 -0.00000 0.00000 -0.00000 -0.00000 2.04482 A69 2.08939 0.00000 0.00000 0.00000 0.00000 2.08939 A70 2.09042 -0.00000 0.00000 -0.00000 -0.00000 2.09042 A71 2.10338 0.00000 0.00000 0.00000 0.00000 2.10338 A72 2.06839 0.00000 0.00000 0.00000 0.00000 2.06839 A73 2.07459 -0.00000 0.00000 -0.00000 -0.00000 2.07459 A74 2.14020 0.00000 0.00000 0.00000 0.00000 2.14020 A75 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 A76 2.09992 0.00000 0.00000 0.00000 0.00000 2.09992 A77 2.12063 0.00000 0.00000 0.00000 0.00000 2.12063 A78 2.07782 0.00000 0.00000 0.00000 0.00000 2.07782 A79 2.12174 -0.00000 0.00000 0.00000 0.00000 2.12174 A80 2.08362 -0.00000 0.00000 -0.00000 -0.00000 2.08362 A81 2.07383 0.00000 0.00000 0.00000 0.00000 2.07383 A82 2.05767 -0.00000 0.00000 -0.00000 -0.00000 2.05767 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 A85 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D1 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D2 3.13292 0.00000 0.00000 0.00001 0.00001 3.13292 D3 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D4 -3.12095 -0.00000 0.00000 0.00000 0.00000 -3.12095 D5 1.24344 -0.00000 0.00000 0.00001 0.00001 1.24345 D6 -0.85140 0.00000 0.00000 0.00001 0.00001 -0.85139 D7 -2.93464 0.00000 0.00000 0.00001 0.00001 -2.93463 D8 0.00645 -0.00000 0.00000 -0.00000 -0.00000 0.00645 D9 3.07608 0.00000 0.00000 0.00000 0.00000 3.07608 D10 -0.00818 0.00000 0.00000 0.00000 0.00000 -0.00818 D11 -3.13728 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0.00000 -0.00000 -0.00000 -0.00917 D103 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D104 3.13876 -0.00000 0.00000 -0.00000 -0.00000 3.13875 D105 0.02865 0.00000 0.00000 0.00000 0.00000 0.02865 D106 -3.13394 -0.00000 0.00000 0.00000 0.00000 -3.13394 D107 -3.11940 0.00000 0.00000 0.00000 0.00000 -3.11940 D108 0.00120 -0.00000 0.00000 -0.00000 -0.00000 0.00120 D109 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D110 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D111 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D112 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D113 -3.13827 0.00000 0.00000 -0.00000 -0.00000 -3.13827 D114 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D115 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D116 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D117 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D118 3.13423 -0.00000 0.00000 0.00000 0.00000 3.13423 D119 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12265 -0.00000 0.00000 -0.00000 -0.00000 3.12265 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 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=-1.765379D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902558 8.103167 6.706898 2 9 0 -1.698140 11.030766 3.033312 3 9 0 2.321061 9.169924 -0.074331 4 8 0 1.177347 8.315348 4.492191 5 7 0 1.079662 11.286624 4.980820 6 7 0 2.365382 11.070327 5.325880 7 7 0 2.158746 13.024928 4.211950 8 7 0 -0.480471 7.326284 6.511768 9 7 0 3.576948 4.014937 12.028665 10 6 0 2.968331 12.140039 4.844485 11 6 0 0.977419 12.448242 4.315444 12 6 0 0.046906 10.313783 5.240813 13 6 0 0.063492 9.133609 4.239442 14 6 0 -1.258088 8.319200 4.395837 15 6 0 -1.262393 7.089512 3.487065 16 6 0 -1.427845 7.895334 5.824282 17 6 0 -2.170507 7.374879 8.072266 18 6 0 -0.877181 7.027859 7.795472 19 6 0 2.820674 4.525113 11.313125 20 6 0 0.069114 6.385340 8.712503 21 6 0 -0.209279 6.270939 10.078633 22 6 0 0.686436 5.660016 10.934121 23 6 0 1.889784 5.153196 10.432595 24 6 0 2.181269 5.264677 9.070395 25 6 0 1.275630 5.875342 8.223214 26 6 0 0.192690 9.629689 2.811837 27 6 0 1.221298 9.171735 1.994938 28 6 0 1.317616 9.628088 0.693559 29 6 0 0.423889 10.533470 0.153339 30 6 0 -0.604499 11.000353 0.960157 31 6 0 -0.698085 10.542383 2.259011 32 1 0 4.028997 12.289415 4.960872 33 1 0 0.037734 12.824083 3.946406 34 1 0 0.992103 7.854247 5.328246 35 1 0 -2.085124 8.974983 4.125259 36 1 0 -2.727339 7.232242 8.981991 37 1 0 -1.127407 6.672892 10.482564 38 1 0 0.464629 5.578248 11.988085 39 1 0 3.110512 4.872002 8.683987 40 1 0 1.494767 5.956428 7.169150 41 1 0 1.937718 8.464934 2.381631 42 1 0 0.534353 10.864931 -0.868191 43 1 0 -1.329100 11.713527 0.596339 44 1 0 -0.907567 10.831500 5.209359 45 1 0 0.199088 9.920993 6.243255 46 1 0 -0.411923 6.452171 3.721641 47 1 0 -2.177882 6.517979 3.627581 48 1 0 -1.197568 7.387335 2.442091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849401 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647104 4.215477 4.784507 0.000000 5 N 5.382547 3.402122 5.619257 3.012769 0.000000 6 N 6.201809 4.665796 5.725014 3.113899 1.348677 7 N 7.487676 4.499049 5.767115 4.818902 2.185701 8 N 2.551103 5.225472 7.390825 2.793797 4.523506 9 N 9.328388 12.568404 13.214903 9.002781 10.430052 10 C 7.364255 5.127065 5.782327 4.237923 2.077012 11 C 6.297058 3.288118 5.641177 4.141499 1.342585 12 C 3.966808 2.903845 5.893297 2.414969 1.442428 13 C 3.993444 2.856099 4.868940 1.405029 2.493534 14 C 2.844636 3.066384 5.789339 2.437343 3.822680 15 C 3.752993 3.991146 5.463772 2.909517 5.033117 16 C 1.731180 4.206365 7.104401 2.955995 4.301147 17 C 1.711879 6.243372 9.474355 4.990946 5.951670 18 C 2.538391 6.274982 8.760764 4.097607 5.467044 19 C 8.171608 11.458556 12.308454 7.974431 9.425882 20 C 3.975452 7.546946 9.488605 4.771179 6.242536 21 C 4.688220 8.631872 10.857689 6.108247 7.266785 22 C 6.059643 9.846520 11.669511 6.985002 8.200923 23 C 6.749050 10.107839 11.256802 6.767213 8.246034 24 C 6.283982 9.205649 9.944673 5.592353 7.362201 25 C 4.971888 7.896631 8.988684 4.459128 6.311378 26 C 5.204069 2.363748 3.615427 2.349602 2.869954 27 C 6.352211 3.613493 2.343365 2.640379 3.661735 28 C 7.503032 4.066538 1.344051 4.021513 4.603039 29 C 7.740850 3.611724 2.347415 4.930863 4.929691 30 C 6.833724 2.344130 3.602712 4.781159 4.368533 31 C 5.531110 1.355791 4.055043 3.669335 3.335044 32 H 8.283702 6.172502 6.164539 4.913733 3.115215 33 H 6.209080 2.657628 5.893453 4.682444 2.125889 34 H 4.138964 4.753357 5.717077 0.972583 3.451026 35 H 2.844841 2.359734 6.090076 3.348653 4.011425 36 H 2.442388 7.132658 10.547887 6.047975 6.851324 37 H 4.410499 8.649171 11.383108 6.625264 7.511782 38 H 6.753080 10.704928 12.721964 8.011749 9.059006 39 H 7.106780 9.642802 9.787926 5.758898 7.680180 40 H 4.915143 7.283455 7.967267 3.582090 5.776858 41 H 6.501313 4.497515 2.583741 2.248333 3.931155 42 H 8.764797 4.498138 2.587583 5.970553 5.889492 43 H 7.269759 2.557575 4.499266 5.745221 5.020762 44 H 3.696812 2.323768 6.411104 3.345477 2.051449 45 H 3.624867 3.890348 6.706622 2.569302 2.057693 46 H 4.223838 4.805380 5.409694 2.567286 5.213663 47 H 3.538385 4.576959 6.401364 3.903288 5.931511 48 H 4.648439 3.724876 4.678756 3.271749 5.180287 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850058 6.687987 0.000000 9 N 9.806821 12.012172 7.606827 0.000000 10 C 1.318929 1.355934 6.151935 10.862787 0.000000 11 C 2.201380 1.318640 5.760532 11.720578 2.082932 12 C 2.440272 3.587302 3.289165 9.910176 3.467998 13 C 3.198425 4.419639 2.953944 9.960782 4.224073 14 C 4.643621 5.818286 2.463277 10.008212 5.715130 15 C 5.691123 6.889036 3.133096 10.287428 6.726770 16 C 4.971675 6.463434 1.301527 8.865653 6.189013 17 C 6.463223 8.097378 2.300812 7.744388 7.715761 18 C 5.740614 7.617304 1.376347 6.843748 7.044904 19 C 8.882242 11.095571 6.465072 1.159408 9.992608 20 C 6.220222 8.288889 2.455739 5.377791 7.515556 21 C 7.228531 9.254290 3.729588 4.819511 8.481736 22 C 7.971367 10.079544 4.867785 3.501338 9.180491 23 C 7.830528 10.036580 5.070829 2.586426 9.011449 24 C 6.910923 9.155681 4.228671 3.501590 8.108538 25 C 6.047311 8.245405 2.849240 4.820646 7.316247 26 C 3.621663 4.165734 4.410023 11.310550 4.258837 27 C 4.001094 4.543242 5.167539 11.524640 4.470220 28 C 4.963494 4.962368 6.510221 12.848995 5.124934 29 C 5.550928 5.068473 7.178686 13.908862 5.573339 30 C 5.280590 4.723197 6.658419 13.740174 5.399260 31 C 4.366834 4.258930 5.336346 12.503183 4.762330 32 H 2.094521 2.144691 6.882822 10.891512 1.077437 33 H 3.224369 2.146985 6.088958 12.467959 3.140519 34 H 3.497008 5.416928 1.961618 8.143546 4.744208 35 H 5.063493 5.866856 3.314897 10.914437 6.006020 36 H 7.350772 8.954459 3.340548 7.705668 8.581730 37 H 7.624198 9.511455 4.075865 5.620153 8.857353 38 H 8.840858 10.899145 5.825710 3.483120 10.017817 39 H 7.088817 9.347469 4.861810 3.484106 8.221092 40 H 5.505232 7.690878 2.492032 5.632029 6.768494 41 H 3.954690 4.918584 4.919572 10.749642 4.542490 42 H 6.462304 5.754309 8.247162 14.916725 6.339150 43 H 6.035848 5.192060 7.413526 14.629958 6.057770 44 H 3.283719 3.899772 3.763671 10.633877 4.107066 45 H 2.618277 4.195339 2.695629 8.930980 3.814372 46 H 5.622665 7.074594 2.924650 9.531938 6.711090 47 H 6.652018 7.841442 3.442832 10.486253 7.718285 48 H 5.880075 6.795565 4.132823 11.228155 6.761243 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439161 1.547846 0.000000 14 C 4.696056 2.528904 1.560223 0.000000 15 C 5.866767 3.896899 2.549975 1.529057 0.000000 16 C 5.365711 2.892097 2.503823 1.499645 2.477762 17 C 7.054229 4.644481 4.772255 3.903893 4.682966 18 C 6.703035 4.263510 4.238442 3.656524 4.326032 19 C 10.730382 8.836033 8.881289 8.881456 9.192105 20 C 7.544397 5.242690 5.249885 4.912727 5.438196 21 C 8.531217 6.309891 6.508873 6.131031 6.725168 22 C 9.485334 7.381078 7.567869 7.321311 7.829434 23 C 9.563976 7.548672 7.585128 7.508336 7.869302 24 C 8.698414 6.686903 6.541538 6.558260 6.808994 25 C 7.652620 5.486733 5.287345 5.200094 5.508800 26 C 3.289509 2.527679 1.516853 2.516187 3.004280 27 C 4.022402 3.635818 2.525820 3.555065 3.568027 28 C 4.602940 4.770996 3.793498 4.696201 4.572143 29 C 4.614745 5.106151 4.334252 5.072557 5.081154 30 C 3.982060 4.384030 3.832056 4.406774 4.702421 31 C 3.266272 3.081949 2.546910 3.134034 3.707948 32 H 3.123128 4.454047 5.119062 6.635897 7.563722 33 H 1.077243 2.824390 3.702179 4.709046 5.898019 34 H 4.704335 2.636353 1.919526 2.479702 3.009571 35 H 4.634530 2.753615 2.157487 1.089612 2.153875 36 H 7.918873 5.584688 5.822001 4.936900 5.688642 37 H 8.707372 6.489303 6.815419 6.306794 7.009194 38 H 10.311604 8.253815 8.534809 8.253654 8.805332 39 H 9.001869 7.131207 6.870197 7.025387 7.144764 40 H 7.110199 4.980093 4.552606 4.566417 4.737464 41 H 4.530844 3.894654 2.722372 3.780401 3.654378 42 H 5.438130 6.153153 5.413603 6.115847 6.037411 43 H 4.437519 5.042203 4.676269 5.095359 5.453647 44 H 2.639338 1.086296 2.183238 2.663895 4.134571 45 H 3.272497 1.087351 2.157226 2.846411 4.213051 46 H 6.183505 4.174979 2.772047 2.157853 1.088361 47 H 6.752562 4.686185 3.498522 2.163477 1.088354 48 H 5.818316 4.236232 2.805391 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715938 6.598198 5.684343 0.000000 20 C 3.586473 2.530809 1.466033 4.218384 0.000000 21 C 4.714135 3.015063 2.496367 3.708436 1.398893 22 C 5.964670 4.392391 3.763910 2.446757 2.417182 23 C 6.305754 5.195478 4.257332 1.427018 2.791367 24 C 5.521169 4.938336 3.753446 2.446555 2.417678 25 C 4.140534 3.761284 2.479084 3.709155 1.398279 26 C 3.835224 6.192009 5.722828 10.258406 6.734904 27 C 4.828150 7.187972 6.530391 10.534596 7.363233 28 C 6.071599 8.466951 7.874991 11.877489 8.739430 29 C 6.522904 8.911621 8.507896 12.899061 9.517991 30 C 5.829129 8.135019 7.910536 12.682448 9.047152 31 C 4.500064 6.781964 6.560209 11.426556 7.714737 32 H 7.059075 8.501016 7.732368 10.104235 8.038253 33 H 5.474204 7.182818 7.017734 11.440551 8.010873 34 H 2.470605 4.214444 3.203802 7.088413 3.802998 35 H 2.117625 4.259869 4.326763 9.774130 5.691204 36 H 3.478433 1.076107 2.207416 6.598726 2.934283 37 H 4.825373 2.718525 2.721963 4.570573 2.155798 38 H 6.851482 5.050293 4.634634 2.667511 3.396655 39 H 6.157527 5.876033 4.619402 2.667716 3.397220 40 H 3.756287 4.032599 2.677010 4.580308 2.144386 41 H 4.848020 7.102749 6.268852 9.801703 6.920717 42 H 7.580100 9.971384 9.579906 13.921387 10.586448 43 H 6.474545 8.684544 8.601583 13.555199 9.809011 44 H 3.044650 4.662562 4.599629 9.535527 5.744064 45 H 2.631681 3.929753 3.455135 7.854415 4.314502 46 H 2.745162 4.782462 4.140528 8.473126 5.014436 47 H 2.699103 4.526539 4.395806 9.382146 5.560847 48 H 3.427872 5.713636 5.374993 10.150558 6.475071 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782773 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015554 9.053927 8.999726 7.885260 6.674644 27 C 8.706738 9.619108 9.369609 8.139333 7.047026 28 C 10.083723 11.000596 10.733166 9.484548 8.413119 29 C 10.820423 11.834051 11.694414 10.505354 9.356629 30 C 10.279599 11.387083 11.407794 10.316707 9.085846 31 C 8.923601 10.050470 10.126592 9.085142 7.826144 32 H 8.965295 9.528974 9.243463 8.345611 7.704819 33 H 8.978247 10.028601 10.214854 9.380545 8.252785 34 H 5.149404 6.027763 5.844304 4.703581 3.518138 35 H 6.802449 8.064190 8.377854 7.511514 6.139680 36 H 2.909872 4.235159 5.267305 5.289003 4.294262 37 H 1.080596 2.125994 3.378671 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399720 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136478 1.079651 41 H 8.286558 9.087263 8.705625 7.418930 6.424051 42 H 11.894986 12.899955 12.734554 11.526086 10.397073 43 H 10.990435 12.148132 12.253615 11.212492 9.951796 44 H 6.707917 7.877690 8.206735 7.445672 6.197836 45 H 5.310347 6.355916 6.568174 5.796813 4.631034 46 H 6.362802 7.338513 7.212634 6.061679 4.841975 47 H 6.749259 7.894678 8.044672 7.084997 5.784425 48 H 7.780734 8.868353 8.852755 7.736707 6.467164 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390002 2.373276 2.711019 2.385951 1.380404 32 H 5.139040 5.138079 5.713511 6.260393 6.255931 33 H 3.393436 4.306819 4.736400 4.447851 3.557546 34 H 3.181755 3.591552 4.973207 5.854978 5.614919 35 H 2.709641 3.938198 4.876653 4.949765 4.038842 36 H 7.234993 8.256650 9.528895 9.938483 9.113447 37 H 8.326185 9.154257 10.513608 11.135685 10.472659 38 H 10.034523 10.646534 12.028928 12.830320 12.335212 39 H 8.101321 8.173139 9.470046 10.584996 10.536391 40 H 5.845890 6.097988 7.446191 8.444982 8.270410 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898798 4.197546 5.176108 5.236883 4.263341 45 H 3.443766 4.433339 5.668865 6.124765 5.451779 46 H 3.360047 3.611778 4.716676 5.485286 5.324362 47 H 3.995972 4.611114 5.522660 5.913015 5.448152 48 H 2.664148 3.038905 3.795325 4.214935 3.949906 31 32 33 34 35 31 C 0.000000 32 H 5.718170 0.000000 33 H 2.931704 4.152732 0.000000 34 H 4.416221 5.387801 5.245909 0.000000 35 H 2.804193 7.004725 4.399328 3.488918 0.000000 36 H 7.763592 9.348394 8.016947 5.250809 5.199753 37 H 9.098577 9.413975 9.050750 5.696922 6.828775 38 H 10.984053 10.350179 10.832957 7.057752 8.936615 39 H 9.377576 8.350043 9.753062 4.964115 8.038102 40 H 7.067464 7.169766 7.724876 2.691342 5.585031 41 H 3.358316 5.064838 5.006060 3.154308 4.414028 42 H 3.376734 6.944038 5.221613 6.904316 5.947109 43 H 2.129375 6.934694 3.784774 6.532455 4.530394 44 H 2.971872 5.153340 2.541462 3.533683 2.451239 45 H 4.131010 4.682107 3.705331 2.395319 3.255528 46 H 4.353275 7.438472 6.391711 2.553093 3.054028 47 H 4.500956 8.579772 6.691603 3.837536 2.508616 48 H 3.199583 7.595500 5.774700 3.652746 2.478192 36 37 38 39 40 36 H 0.000000 37 H 2.263708 0.000000 38 H 4.686252 2.449371 0.000000 39 H 6.303971 4.943486 4.291451 0.000000 40 H 4.768676 4.285771 4.942301 2.466038 0.000000 41 H 8.176003 8.844858 10.138387 7.348761 5.423020 42 H 10.993686 12.213692 13.900997 11.567017 9.466501 43 H 9.610210 11.098925 13.062580 11.485933 9.182607 44 H 5.522588 6.719304 8.685085 7.983334 5.777397 45 H 4.826389 5.502862 7.206457 6.318693 4.272452 46 H 5.800081 6.802258 8.358599 6.287238 3.970711 47 H 5.429712 6.936735 8.818389 7.499573 5.132875 48 H 6.718225 8.072457 9.857063 7.990477 5.625056 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517424 0.000000 44 H 4.657502 6.246348 4.715465 0.000000 45 H 4.478290 7.181649 6.118512 1.767102 0.000000 46 H 3.371595 6.436959 6.187939 4.651611 4.331812 47 H 4.720295 6.816463 6.074749 4.766780 4.906347 48 H 3.315855 5.104036 4.705321 4.427658 4.776916 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389122 0.0704130 0.0657429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6405332263 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6006813850 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= -0.000000 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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 3179. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1301 829. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 3179. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2198 1161. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000098 0.000005624 0.000002207 2 9 0.000002893 0.000004227 0.000002013 3 9 -0.000002744 -0.000002387 -0.000001225 4 8 -0.000001011 -0.000001318 -0.000000736 5 7 0.000004767 -0.000001289 0.000000245 6 7 0.000004428 -0.000003607 -0.000000912 7 7 0.000007483 -0.000002874 0.000000020 8 7 -0.000001427 0.000001275 0.000000228 9 7 -0.000003622 -0.000007405 -0.000003316 10 6 0.000006236 -0.000004763 -0.000001262 11 6 0.000006395 -0.000001157 0.000000263 12 6 0.000003193 0.000000702 0.000000639 13 6 0.000000167 0.000000624 0.000000353 14 6 -0.000001144 0.000003203 0.000001044 15 6 -0.000004027 0.000003371 0.000000783 16 6 -0.000000811 0.000003183 0.000001139 17 6 -0.000000375 0.000004005 0.000001501 18 6 -0.000001068 0.000001754 0.000000487 19 6 -0.000003243 -0.000005881 -0.000002655 20 6 -0.000001586 -0.000000295 -0.000000283 21 6 -0.000000920 -0.000000034 -0.000000101 22 6 -0.000001381 -0.000001920 -0.000000870 23 6 -0.000002591 -0.000004005 -0.000001881 24 6 -0.000003377 -0.000004205 -0.000001966 25 6 -0.000002930 -0.000002316 -0.000001294 26 6 0.000000179 0.000000827 0.000000401 27 6 -0.000001248 -0.000000849 -0.000000493 28 6 -0.000001249 -0.000000769 -0.000000461 29 6 -0.000000082 0.000001030 0.000000394 30 6 0.000001337 0.000002769 0.000001203 31 6 0.000001372 0.000002704 0.000001229 32 1 0.000006537 -0.000006666 -0.000001754 33 1 0.000006766 0.000000927 0.000001157 34 1 -0.000001331 -0.000001200 -0.000000566 35 1 -0.000000107 0.000004748 0.000001796 36 1 0.000000105 0.000004827 0.000001849 37 1 0.000000158 0.000001510 0.000000603 38 1 -0.000000801 -0.000001723 -0.000000749 39 1 -0.000004426 -0.000005796 -0.000002777 40 1 -0.000003498 -0.000002493 -0.000001402 41 1 -0.000002275 -0.000002260 -0.000001145 42 1 -0.000000171 0.000001068 0.000000372 43 1 0.000002434 0.000004138 0.000001898 44 1 0.000004017 0.000002358 0.000001382 45 1 0.000003073 0.000000060 0.000000428 46 1 -0.000005004 0.000001755 0.000000066 47 1 -0.000004971 0.000005021 0.000001323 48 1 -0.000004222 0.000003505 0.000000823 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007483 RMS 0.000002781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000170 RMS 0.000000043 Search for a local minimum. Step number 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= 3.14D-11 DEPred=-1.77D-11 R=-1.78D+00 Trust test=-1.78D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-4.36727499D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18302831D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004046 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 0.00000 0.00000 0.00000 0.00000 3.27146 R2 3.23498 -0.00000 0.00000 -0.00000 -0.00000 3.23498 R3 2.56207 -0.00000 0.00000 -0.00000 -0.00000 2.56207 R4 2.53989 -0.00000 0.00000 -0.00000 -0.00000 2.53989 R5 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R6 1.83791 0.00000 0.00000 0.00000 0.00000 1.83791 R7 2.54863 -0.00000 0.00000 -0.00000 -0.00000 2.54863 R8 2.53712 0.00000 0.00000 -0.00000 -0.00000 2.53712 R9 2.72579 -0.00000 0.00000 -0.00000 -0.00000 2.72579 R10 2.49241 -0.00000 0.00000 0.00000 0.00000 2.49241 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49187 0.00000 0.00000 0.00000 0.00000 2.49187 R13 2.45953 -0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19096 -0.00000 0.00000 0.00000 0.00000 2.19096 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05480 0.00000 0.00000 -0.00000 -0.00000 2.05480 R21 2.94839 -0.00000 0.00000 -0.00000 -0.00000 2.94839 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 -0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05907 0.00000 0.00000 0.00000 0.00000 2.05907 R26 2.05670 0.00000 0.00000 0.00000 0.00000 2.05670 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58397 0.00000 0.00000 0.00000 0.00000 2.58397 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69667 -0.00000 0.00000 -0.00000 -0.00000 2.69667 R33 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R34 2.64236 0.00000 0.00000 -0.00000 -0.00000 2.64236 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R38 2.04119 0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64087 -0.00000 0.00000 -0.00000 -0.00000 2.64087 R40 2.61221 0.00000 0.00000 0.00000 0.00000 2.61221 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62874 0.00000 0.00000 -0.00000 -0.00000 2.62874 R44 2.62672 0.00000 0.00000 0.00000 0.00000 2.62672 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85433 -0.00000 0.00000 -0.00000 -0.00000 1.85433 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12737 -0.00000 0.00000 0.00000 0.00000 2.12737 A5 2.23743 0.00000 0.00000 0.00000 0.00000 2.23743 A6 1.78478 0.00000 0.00000 0.00000 0.00000 1.78478 A7 1.78531 -0.00000 0.00000 -0.00000 -0.00000 1.78531 A8 1.95806 -0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01154 -0.00000 0.00000 -0.00000 -0.00000 2.01154 A10 2.12122 0.00000 0.00000 -0.00000 -0.00000 2.12122 A11 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13894 0.00000 0.00000 0.00000 0.00000 2.13895 A14 2.21680 -0.00000 0.00000 -0.00000 -0.00000 2.21680 A15 1.97138 -0.00000 0.00000 -0.00000 -0.00000 1.97138 A16 1.87805 0.00000 0.00000 -0.00000 -0.00000 1.87805 A17 1.88557 0.00000 0.00000 0.00000 0.00000 1.88557 A18 1.93271 0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.89600 0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89846 -0.00000 0.00000 -0.00000 -0.00000 1.89845 A21 1.91363 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000245 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.007344D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902575 8.103131 6.706887 2 9 0 -1.698130 11.030781 3.033326 3 9 0 2.321038 9.169911 -0.074343 4 8 0 1.177340 8.315332 4.492180 5 7 0 1.079685 11.286608 4.980817 6 7 0 2.365408 11.070294 5.325856 7 7 0 2.158778 13.024909 4.211949 8 7 0 -0.480472 7.326294 6.511772 9 7 0 3.576964 4.014989 12.028684 10 6 0 2.968362 12.140003 4.844462 11 6 0 0.977446 12.448233 4.315452 12 6 0 0.046922 10.313777 5.240815 13 6 0 0.063490 9.133605 4.239441 14 6 0 -1.258095 8.319207 4.395840 15 6 0 -1.262418 7.089525 3.487061 16 6 0 -1.427850 7.895334 5.824283 17 6 0 -2.170524 7.374843 8.072254 18 6 0 -0.877189 7.027849 7.795469 19 6 0 2.820685 4.525152 11.313141 20 6 0 0.069110 6.385340 8.712505 21 6 0 -0.209312 6.270886 10.078624 22 6 0 0.686408 5.659975 10.934117 23 6 0 1.889790 5.153221 10.432605 24 6 0 2.181303 5.264755 9.070417 25 6 0 1.275660 5.875407 8.223230 26 6 0 0.192687 9.629688 2.811837 27 6 0 1.221286 9.171727 1.994932 28 6 0 1.317601 9.628083 0.693553 29 6 0 0.423880 10.533476 0.153341 30 6 0 -0.604499 11.000366 0.960166 31 6 0 -0.698082 10.542392 2.259019 32 1 0 4.029031 12.289366 4.960835 33 1 0 0.037761 12.824089 3.946431 34 1 0 0.992099 7.854238 5.328240 35 1 0 -2.085127 8.975000 4.125270 36 1 0 -2.727362 7.232189 8.981973 37 1 0 -1.127468 6.672786 10.482546 38 1 0 0.464577 5.578166 11.988072 39 1 0 3.110573 4.872132 8.684019 40 1 0 1.494820 5.956533 7.169175 41 1 0 1.937700 8.464917 2.381619 42 1 0 0.534342 10.864939 -0.868188 43 1 0 -1.329095 11.713549 0.596354 44 1 0 -0.907546 10.831503 5.209367 45 1 0 0.199105 9.920984 6.243256 46 1 0 -0.411950 6.452177 3.721625 47 1 0 -2.177910 6.517998 3.627582 48 1 0 -1.197602 7.387354 2.442088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849420 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647113 4.215477 4.784505 0.000000 5 N 5.382587 3.402119 5.619253 3.012770 0.000000 6 N 6.201850 4.665789 5.724996 3.113894 1.348676 7 N 7.487717 4.499048 5.767117 4.818907 2.185701 8 N 2.551103 5.225466 7.390825 2.793794 4.523494 9 N 9.328390 12.568389 13.214910 9.002779 10.430019 10 C 7.364297 5.127059 5.782311 4.237921 2.077012 11 C 6.297098 3.288118 5.641182 4.141505 1.342585 12 C 3.966845 2.903843 5.893296 2.414970 1.442428 13 C 3.993458 2.856098 4.868940 1.405029 2.493534 14 C 2.844634 3.066383 5.789338 2.437343 3.822680 15 C 3.752972 3.991143 5.463769 2.909517 5.033117 16 C 1.731180 4.206366 7.104400 2.955996 4.301152 17 C 1.711879 6.243383 9.474358 4.990956 5.951702 18 C 2.538391 6.274983 8.760767 4.097611 5.467052 19 C 8.171610 11.458543 12.308462 7.974430 9.425853 20 C 3.975452 7.546941 9.488610 4.771182 6.242531 21 C 4.688219 8.631883 10.857706 6.108266 7.266817 22 C 6.059643 9.846525 11.669527 6.985018 8.200942 23 C 6.749052 10.107829 11.256809 6.767213 8.246012 24 C 6.283985 9.205624 9.944667 5.592334 7.362140 25 C 4.971891 7.896607 8.988677 4.459107 6.311319 26 C 5.204079 2.363748 3.615427 2.349601 2.869952 27 C 6.352216 3.613493 2.343365 2.640378 3.661732 28 C 7.503036 4.066538 1.344051 4.021512 4.603035 29 C 7.740856 3.611725 2.347415 4.930862 4.929687 30 C 6.833734 2.344130 3.602713 4.781159 4.368528 31 C 5.531122 1.355791 4.055043 3.669335 3.335040 32 H 8.283744 6.172495 6.164516 4.913728 3.115215 33 H 6.209117 2.657636 5.893471 4.682454 2.125890 34 H 4.138973 4.753355 5.717078 0.972583 3.451020 35 H 2.844842 2.359734 6.090077 3.348652 4.011424 36 H 2.442387 7.132672 10.547890 6.047986 6.851363 37 H 4.410498 8.649199 11.383134 6.625298 7.511851 38 H 6.753079 10.704942 12.721987 8.011773 9.059046 39 H 7.106783 9.642765 9.787910 5.758865 7.680087 40 H 4.915148 7.283417 7.967245 3.582042 5.776760 41 H 6.501315 4.497515 2.583741 2.248332 3.931153 42 H 8.764802 4.498138 2.587584 5.970552 5.889487 43 H 7.269771 2.557575 4.499266 5.745220 5.020757 44 H 3.696853 2.323766 6.411103 3.345478 2.051449 45 H 3.624909 3.890346 6.706621 2.569305 2.057694 46 H 4.223820 4.805375 5.409684 2.567283 5.213661 47 H 3.538348 4.576958 6.401362 3.903286 5.931510 48 H 4.648418 3.724870 4.678757 3.271754 5.180286 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850047 6.687977 0.000000 9 N 9.806788 12.012129 7.606829 0.000000 10 C 1.318929 1.355934 6.151925 10.862748 0.000000 11 C 2.201379 1.318640 5.760521 11.720539 2.082932 12 C 2.440272 3.587302 3.289153 9.910151 3.467998 13 C 3.198419 4.419642 2.953938 9.960774 4.224069 14 C 4.643617 5.818287 2.463279 10.008217 5.715128 15 C 5.691117 6.889037 3.133110 10.287455 6.726765 16 C 4.971680 6.463440 1.301527 8.865655 6.189018 17 C 6.463260 8.097410 2.300812 7.744389 7.715799 18 C 5.740625 7.617312 1.376348 6.843750 7.044915 19 C 8.882214 11.095535 6.465074 1.159408 9.992575 20 C 6.220222 8.288883 2.455740 5.377792 7.515555 21 C 7.228575 9.254326 3.729591 4.819511 8.481781 22 C 7.971397 10.079566 4.867788 3.501339 9.180521 23 C 7.830507 10.036552 5.070831 2.586426 9.011425 24 C 6.910854 9.155610 4.228671 3.501590 8.108464 25 C 6.047245 8.245341 2.849239 4.820646 7.316179 26 C 3.621650 4.165736 4.410020 11.310545 4.258829 27 C 4.001078 4.543245 5.167538 11.524641 4.470209 28 C 4.963476 4.962370 6.510220 12.848997 5.124919 29 C 5.550912 5.068473 7.178685 13.908860 5.573324 30 C 5.280576 4.723195 6.658416 13.740167 5.399247 31 C 4.366823 4.258929 5.336342 12.503174 4.762320 32 H 2.094521 2.144691 6.882812 10.891472 1.077437 33 H 3.224369 2.146985 6.088948 12.467920 3.140519 34 H 3.496998 5.416926 1.961616 8.143544 4.744201 35 H 5.063489 5.866856 3.314896 10.914437 6.006017 36 H 7.350819 8.954501 3.340548 7.705671 8.581778 37 H 7.624284 9.511533 4.075871 5.620152 8.857442 38 H 8.840914 10.899192 5.825714 3.483120 10.017875 39 H 7.088705 9.347358 4.861808 3.484106 8.220972 40 H 5.505115 7.690771 2.492029 5.632028 6.768377 41 H 3.954675 4.918589 4.919572 10.749647 4.542480 42 H 6.462287 5.754308 8.247161 14.916724 6.339134 43 H 6.035836 5.192056 7.413523 14.629949 6.057757 44 H 3.283720 3.899771 3.763661 10.633851 4.107066 45 H 2.618282 4.195339 2.695615 8.930951 3.814375 46 H 5.622657 7.074593 2.924670 9.531975 6.711083 47 H 6.652013 7.841444 3.442846 10.486283 7.718281 48 H 5.880068 6.795567 4.132836 11.228186 6.761238 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439165 1.547847 0.000000 14 C 4.696058 2.528905 1.560222 0.000000 15 C 5.866769 3.896900 2.549975 1.529058 0.000000 16 C 5.365716 2.892102 2.503824 1.499645 2.477762 17 C 7.054259 4.644507 4.772266 3.903892 4.682955 18 C 6.703041 4.263515 4.238445 3.656525 4.326037 19 C 10.730349 8.836010 8.881282 8.881461 9.192131 20 C 7.544390 5.242684 5.249884 4.912730 5.438208 21 C 8.531246 6.309915 6.508889 6.131036 6.725170 22 C 9.485350 7.381091 7.567880 7.321316 7.829443 23 C 9.563949 7.548654 7.585124 7.508341 7.869325 24 C 8.698351 6.686856 6.541517 6.558262 6.809028 25 C 7.652562 5.486686 5.287323 5.200095 5.508832 26 C 3.289514 2.527678 1.516853 2.516186 3.004278 27 C 4.022408 3.635817 2.525820 3.555064 3.568024 28 C 4.602945 4.770994 3.793498 4.696200 4.572140 29 C 4.614749 5.106149 4.334252 5.072556 5.081150 30 C 3.982062 4.384028 3.832056 4.406773 4.702417 31 C 3.266274 3.081948 2.546910 3.134034 3.707945 32 H 3.123128 4.454047 5.119057 6.635893 7.563715 33 H 1.077244 2.824391 3.702188 4.709052 5.898026 34 H 4.704333 2.636349 1.919525 2.479705 3.009580 35 H 4.634530 2.753615 2.157486 1.089612 2.153875 36 H 7.918910 5.584720 5.822014 4.936899 5.688627 37 H 8.707439 6.489357 6.815450 6.306802 7.009186 38 H 10.311642 8.253844 8.534829 8.253660 8.805335 39 H 9.001773 7.131137 6.870163 7.025388 7.144807 40 H 7.110104 4.980016 4.552563 4.566417 4.737510 41 H 4.530851 3.894654 2.722372 3.780400 3.654376 42 H 5.438133 6.153152 5.413603 6.115846 6.037407 43 H 4.437520 5.042202 4.676269 5.095359 5.453643 44 H 2.639336 1.086296 2.183238 2.663896 4.134571 45 H 3.272496 1.087351 2.157227 2.846413 4.213054 46 H 6.183506 4.174980 2.772045 2.157853 1.088361 47 H 6.752565 4.686186 3.498521 2.163478 1.088354 48 H 5.818319 4.236233 2.805392 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715940 6.598200 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218385 0.000000 21 C 4.714137 3.015061 2.496367 3.708436 1.398893 22 C 5.964672 4.392389 3.763910 2.446757 2.417182 23 C 6.305755 5.195479 4.257333 1.427018 2.791368 24 C 5.521170 4.938339 3.753447 2.446555 2.417679 25 C 4.140534 3.761287 2.479084 3.709156 1.398278 26 C 3.835225 6.192017 5.722830 10.258402 6.734904 27 C 4.828150 7.187977 6.530394 10.534598 7.363236 28 C 6.071599 8.466956 7.874994 11.877491 8.739433 29 C 6.522905 8.911627 8.507898 12.899061 9.517992 30 C 5.829130 8.135026 7.910538 12.682443 9.047152 31 C 4.500065 6.781973 6.560212 11.426549 7.714735 32 H 7.059080 8.501055 7.732380 10.104202 8.038253 33 H 5.474209 7.182843 7.017737 11.440517 8.010863 34 H 2.470607 4.214453 3.203807 7.088411 3.803001 35 H 2.117625 4.259869 4.326763 9.774130 5.691204 36 H 3.478433 1.076107 2.207416 6.598729 2.934285 37 H 4.825377 2.718520 2.721964 4.570572 2.155799 38 H 6.851485 5.050291 4.634635 2.667511 3.396656 39 H 6.157526 5.876036 4.619403 2.667716 3.397221 40 H 3.756287 4.032605 2.677012 4.580308 2.144386 41 H 4.848019 7.102753 6.268855 9.801709 6.920721 42 H 7.580100 9.971388 9.579908 13.921387 10.586450 43 H 6.474547 8.684553 8.601585 13.555192 9.809010 44 H 3.044655 4.662589 4.599634 9.535503 5.744058 45 H 2.631687 3.929785 3.455142 7.854388 4.314495 46 H 2.745164 4.782454 4.140538 8.473162 5.014456 47 H 2.699100 4.526516 4.395806 9.382174 5.560857 48 H 3.427872 5.713625 5.374998 10.150586 6.475085 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421629 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015569 9.053938 8.999723 7.885242 6.674626 27 C 8.706755 9.619123 9.369611 8.139321 7.047012 28 C 10.083739 11.000610 10.733169 9.484537 8.413107 29 C 10.820437 11.834064 11.694414 10.505341 9.356616 30 C 10.279612 11.387093 11.407790 10.316689 9.085830 31 C 8.923614 10.050479 10.126587 9.085122 7.826125 32 H 8.965345 9.529010 9.243440 8.345532 7.704748 33 H 8.978269 10.028610 10.214827 9.380487 8.252732 34 H 5.149422 6.027777 5.844304 4.703564 3.518117 35 H 6.802451 8.064192 8.377854 7.511512 6.139678 36 H 2.909867 4.235156 5.267308 5.289009 4.294268 37 H 1.080595 2.125993 3.378670 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399719 3.862673 39 H 3.863039 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286575 9.087280 8.705631 7.418921 6.424040 42 H 11.895001 12.899968 12.734555 11.526075 10.397061 43 H 10.990448 12.148141 12.253610 11.212473 9.951778 44 H 6.707938 7.877700 8.206716 7.445628 6.197794 45 H 5.310374 6.355929 6.568153 5.796759 4.630979 46 H 6.362812 7.338529 7.212666 6.061725 4.842019 47 H 6.749251 7.894680 8.044696 7.085041 5.784466 48 H 7.780740 8.868364 8.852780 7.736741 6.467196 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390003 2.373277 2.711019 2.385951 1.380404 32 H 5.139029 5.138063 5.713490 6.260373 6.255915 33 H 3.393450 4.306836 4.736418 4.447868 3.557561 34 H 3.181755 3.591552 4.973208 5.854978 5.614919 35 H 2.709641 3.938198 4.876654 4.949766 4.038842 36 H 7.235002 8.256656 9.528900 9.938489 9.113456 37 H 8.326214 9.154285 10.513635 11.135712 10.472686 38 H 10.034543 10.646556 12.028950 12.830340 12.335230 39 H 8.101291 8.173115 9.470025 10.584971 10.536361 40 H 5.845854 6.097958 7.446165 8.444954 8.270380 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140641 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898797 4.197545 5.176106 5.236881 4.263339 45 H 3.443766 4.433339 5.668864 6.124764 5.451777 46 H 3.360041 3.611769 4.716667 5.485277 5.324354 47 H 3.995971 4.611113 5.522659 5.913014 5.448152 48 H 2.664147 3.038906 3.795324 4.214932 3.949901 31 32 33 34 35 31 C 0.000000 32 H 5.718158 0.000000 33 H 2.931717 4.152732 0.000000 34 H 4.416220 5.387792 5.245911 0.000000 35 H 2.804194 7.004721 4.399332 3.488920 0.000000 36 H 7.763603 9.348445 8.016978 5.250819 5.199752 37 H 9.098605 9.414071 9.050806 5.696952 6.828781 38 H 10.984070 10.350246 10.832986 7.057773 8.936618 39 H 9.377544 8.349912 9.752976 4.964086 8.038098 40 H 7.067430 7.169642 7.724793 2.691293 5.585027 41 H 3.358316 5.064823 5.006076 3.154309 4.414028 42 H 3.376734 6.944016 5.221630 6.904316 5.947109 43 H 2.129375 6.934679 3.784786 6.532454 4.530395 44 H 2.971870 5.153341 2.541458 3.533680 2.451238 45 H 4.131009 4.682111 3.705328 2.395315 3.255528 46 H 4.353269 7.438463 6.391716 2.553104 3.054028 47 H 4.500956 8.579765 6.691611 3.837542 2.508618 48 H 3.199579 7.595492 5.774709 3.652758 2.478190 36 37 38 39 40 36 H 0.000000 37 H 2.263695 0.000000 38 H 4.686247 2.449370 0.000000 39 H 6.303978 4.943485 4.291451 0.000000 40 H 4.768686 4.285772 4.942301 2.466036 0.000000 41 H 8.176008 8.844886 10.138411 7.348740 5.422991 42 H 10.993691 12.213718 13.901017 11.566995 9.466476 43 H 9.610220 11.098951 13.062596 11.485903 9.182576 44 H 5.522621 6.719353 8.685109 7.983270 5.777331 45 H 4.826427 5.502924 7.206488 6.318614 4.272362 46 H 5.800070 6.802256 8.358609 6.287294 3.970773 47 H 5.429684 6.936707 8.818380 7.499632 5.132940 48 H 6.718210 8.072453 9.857070 7.990521 5.625099 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657502 6.246346 4.715463 0.000000 45 H 4.478291 7.181648 6.118511 1.767101 0.000000 46 H 3.371586 6.436949 6.187932 4.651612 4.331816 47 H 4.720293 6.816462 6.074750 4.766781 4.906349 48 H 3.315858 5.104033 4.705315 4.427656 4.776919 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389119 0.0704132 0.0657428 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6404554890 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6006036510 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 3173 2544. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3279. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2545 484. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000120 0.000005684 0.000002166 2 9 0.000002873 0.000004325 0.000001988 3 9 -0.000002694 -0.000002396 -0.000001289 4 8 -0.000001122 -0.000001333 -0.000000536 5 7 0.000004701 -0.000001199 -0.000000064 6 7 0.000004751 -0.000003815 -0.000000833 7 7 0.000007232 -0.000003293 -0.000000629 8 7 -0.000001483 0.000001229 0.000000390 9 7 -0.000003646 -0.000007446 -0.000003297 10 6 0.000006142 -0.000004597 -0.000000738 11 6 0.000006360 -0.000000638 0.000000633 12 6 0.000003051 0.000000438 0.000000570 13 6 0.000000364 0.000000925 0.000000300 14 6 -0.000001110 0.000003115 0.000001116 15 6 -0.000004015 0.000003376 0.000000827 16 6 -0.000000990 0.000003111 0.000001063 17 6 -0.000000145 0.000003996 0.000001510 18 6 -0.000001117 0.000001636 0.000000549 19 6 -0.000003141 -0.000005886 -0.000002647 20 6 -0.000001667 -0.000000195 -0.000000307 21 6 -0.000000820 -0.000000058 -0.000000153 22 6 -0.000001401 -0.000001836 -0.000000921 23 6 -0.000002761 -0.000003935 -0.000001843 24 6 -0.000003480 -0.000004194 -0.000002123 25 6 -0.000002877 -0.000002386 -0.000001225 26 6 0.000000142 0.000000894 0.000000294 27 6 -0.000001262 -0.000000838 -0.000000467 28 6 -0.000001431 -0.000000684 -0.000000418 29 6 -0.000000037 0.000001043 0.000000384 30 6 0.000001396 0.000002705 0.000001238 31 6 0.000001513 0.000002524 0.000001139 32 1 0.000006570 -0.000006653 -0.000001760 33 1 0.000006872 0.000000840 0.000001208 34 1 -0.000001305 -0.000001149 -0.000000667 35 1 -0.000000125 0.000004726 0.000001823 36 1 0.000000130 0.000004807 0.000001890 37 1 0.000000142 0.000001585 0.000000626 38 1 -0.000000786 -0.000001701 -0.000000763 39 1 -0.000004412 -0.000005838 -0.000002788 40 1 -0.000003502 -0.000002534 -0.000001393 41 1 -0.000002286 -0.000002223 -0.000001145 42 1 -0.000000174 0.000001057 0.000000404 43 1 0.000002397 0.000004158 0.000001889 44 1 0.000004086 0.000002308 0.000001413 45 1 0.000003160 0.000000085 0.000000394 46 1 -0.000005045 0.000001767 0.000000051 47 1 -0.000004968 0.000005017 0.000001315 48 1 -0.000004201 0.000003475 0.000000825 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007446 RMS 0.000002783 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 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= -6.82D-12 DEPred=-2.01D-11 R= 3.40D-01 Trust test= 3.40D-01 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 0 0 0 -1 0 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-5.40814255D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18302825D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004289 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 -0.00000 0.00000 -0.00000 -0.00000 3.27146 R2 3.23498 0.00000 0.00000 0.00000 0.00000 3.23498 R3 2.56207 0.00000 0.00000 0.00000 0.00000 2.56207 R4 2.53989 0.00000 0.00000 0.00000 0.00000 2.53989 R5 2.65512 -0.00000 0.00000 -0.00000 -0.00000 2.65512 R6 1.83791 -0.00000 0.00000 -0.00000 -0.00000 1.83791 R7 2.54863 0.00000 0.00000 0.00000 0.00000 2.54863 R8 2.53712 -0.00000 0.00000 0.00000 0.00000 2.53712 R9 2.72579 0.00000 0.00000 0.00000 0.00000 2.72579 R10 2.49241 -0.00000 0.00000 -0.00000 -0.00000 2.49241 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49187 -0.00000 0.00000 -0.00000 -0.00000 2.49187 R13 2.45953 0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19096 0.00000 0.00000 -0.00000 -0.00000 2.19096 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92501 -0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05480 -0.00000 0.00000 0.00000 0.00000 2.05480 R21 2.94839 0.00000 0.00000 0.00000 0.00000 2.94839 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05907 -0.00000 0.00000 -0.00000 -0.00000 2.05907 R26 2.05670 -0.00000 0.00000 -0.00000 -0.00000 2.05670 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58397 -0.00000 0.00000 -0.00000 -0.00000 2.58397 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69667 0.00000 0.00000 0.00000 0.00000 2.69667 R33 2.64352 -0.00000 0.00000 -0.00000 -0.00000 2.64352 R34 2.64236 -0.00000 0.00000 0.00000 0.00000 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-0.00000 -0.00000 -0.00917 D103 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D104 3.13876 -0.00000 0.00000 -0.00000 -0.00000 3.13875 D105 0.02865 0.00000 0.00000 0.00000 0.00000 0.02865 D106 -3.13394 -0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11940 0.00000 0.00000 0.00000 0.00000 -3.11940 D108 0.00120 -0.00000 0.00000 -0.00000 -0.00000 0.00120 D109 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D110 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D111 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D112 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D113 -3.13827 0.00000 0.00000 -0.00000 -0.00000 -3.13827 D114 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D115 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D116 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D117 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D118 3.13423 -0.00000 0.00000 0.00000 0.00000 3.13423 D119 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12265 -0.00000 0.00000 -0.00000 -0.00000 3.12265 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 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 0.000043 0.000004 NO Predicted change in Energy=-2.312164D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902557 8.103169 6.706898 2 9 0 -1.698140 11.030765 3.033312 3 9 0 2.321063 9.169925 -0.074331 4 8 0 1.177348 8.315348 4.492191 5 7 0 1.079661 11.286624 4.980820 6 7 0 2.365382 11.070328 5.325879 7 7 0 2.158743 13.024930 4.211950 8 7 0 -0.480471 7.326283 6.511767 9 7 0 3.576947 4.014935 12.028665 10 6 0 2.968329 12.140041 4.844485 11 6 0 0.977417 12.448242 4.315446 12 6 0 0.046906 10.313783 5.240813 13 6 0 0.063492 9.133609 4.239442 14 6 0 -1.258087 8.319199 4.395837 15 6 0 -1.262392 7.089511 3.487065 16 6 0 -1.427845 7.895334 5.824282 17 6 0 -2.170506 7.374881 8.072266 18 6 0 -0.877181 7.027859 7.795472 19 6 0 2.820673 4.525111 11.313125 20 6 0 0.069114 6.385340 8.712503 21 6 0 -0.209277 6.270943 10.078634 22 6 0 0.686438 5.660019 10.934122 23 6 0 1.889783 5.153195 10.432595 24 6 0 2.181266 5.264672 9.070394 25 6 0 1.275628 5.875338 8.223213 26 6 0 0.192691 9.629689 2.811837 27 6 0 1.221299 9.171736 1.994939 28 6 0 1.317617 9.628089 0.693559 29 6 0 0.423889 10.533471 0.153339 30 6 0 -0.604498 11.000353 0.960157 31 6 0 -0.698084 10.542382 2.259011 32 1 0 4.028995 12.289418 4.960870 33 1 0 0.037731 12.824083 3.946408 34 1 0 0.992104 7.854247 5.328246 35 1 0 -2.085123 8.974982 4.125258 36 1 0 -2.727338 7.232245 8.981991 37 1 0 -1.127404 6.672900 10.482565 38 1 0 0.464632 5.578254 11.988086 39 1 0 3.110508 4.871994 8.683985 40 1 0 1.494764 5.956420 7.169149 41 1 0 1.937719 8.464935 2.381632 42 1 0 0.534354 10.864932 -0.868190 43 1 0 -1.329100 11.713527 0.596340 44 1 0 -0.907567 10.831499 5.209360 45 1 0 0.199088 9.920993 6.243255 46 1 0 -0.411922 6.452171 3.721642 47 1 0 -2.177881 6.517978 3.627581 48 1 0 -1.197566 7.387334 2.442091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849400 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647103 4.215477 4.784507 0.000000 5 N 5.382545 3.402121 5.619257 3.012770 0.000000 6 N 6.201808 4.665795 5.725012 3.113900 1.348677 7 N 7.487673 4.499048 5.767115 4.818903 2.185700 8 N 2.551103 5.225472 7.390825 2.793797 4.523507 9 N 9.328388 12.568404 13.214903 9.002781 10.430054 10 C 7.364253 5.127064 5.782326 4.237924 2.077012 11 C 6.297055 3.288117 5.641178 4.141500 1.342585 12 C 3.966806 2.903844 5.893297 2.414969 1.442428 13 C 3.993444 2.856099 4.868941 1.405029 2.493534 14 C 2.844636 3.066384 5.789339 2.437343 3.822680 15 C 3.752995 3.991146 5.463772 2.909516 5.033117 16 C 1.731180 4.206364 7.104402 2.955995 4.301146 17 C 1.711879 6.243371 9.474356 4.990946 5.951668 18 C 2.538391 6.274982 8.760765 4.097607 5.467044 19 C 8.171608 11.458556 12.308455 7.974431 9.425883 20 C 3.975452 7.546945 9.488606 4.771179 6.242536 21 C 4.688220 8.631870 10.857689 6.108245 7.266782 22 C 6.059643 9.846518 11.669510 6.985001 8.200921 23 C 6.749050 10.107839 11.256803 6.767213 8.246035 24 C 6.283982 9.205650 9.944674 5.592354 7.362205 25 C 4.971888 7.896632 8.988686 4.459129 6.311381 26 C 5.204068 2.363748 3.615427 2.349602 2.869954 27 C 6.352211 3.613493 2.343365 2.640379 3.661735 28 C 7.503032 4.066538 1.344051 4.021513 4.603039 29 C 7.740850 3.611724 2.347415 4.930863 4.929691 30 C 6.833724 2.344130 3.602712 4.781160 4.368532 31 C 5.531108 1.355791 4.055043 3.669335 3.335044 32 H 8.283701 6.172500 6.164537 4.913733 3.115215 33 H 6.209077 2.657628 5.893455 4.682445 2.125889 34 H 4.138964 4.753357 5.717077 0.972583 3.451027 35 H 2.844841 2.359734 6.090076 3.348653 4.011425 36 H 2.442388 7.132657 10.547887 6.047974 6.851321 37 H 4.410499 8.649168 11.383107 6.625262 7.511777 38 H 6.753080 10.704926 12.721963 8.011747 9.059002 39 H 7.106780 9.642804 9.787928 5.758901 7.680186 40 H 4.915143 7.283457 7.967269 3.582094 5.776865 41 H 6.501313 4.497515 2.583741 2.248333 3.931155 42 H 8.764796 4.498138 2.587583 5.970553 5.889491 43 H 7.269758 2.557575 4.499266 5.745221 5.020761 44 H 3.696808 2.323768 6.411105 3.345477 2.051449 45 H 3.624866 3.890348 6.706621 2.569302 2.057693 46 H 4.223839 4.805380 5.409695 2.567286 5.213664 47 H 3.538387 4.576959 6.401364 3.903288 5.931511 48 H 4.648440 3.724877 4.678756 3.271749 5.180287 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850060 6.687988 0.000000 9 N 9.806824 12.012174 7.606827 0.000000 10 C 1.318929 1.355934 6.151937 10.862790 0.000000 11 C 2.201380 1.318640 5.760533 11.720580 2.082932 12 C 2.440272 3.587302 3.289165 9.910177 3.467998 13 C 3.198425 4.419639 2.953944 9.960782 4.224073 14 C 4.643621 5.818285 2.463276 10.008212 5.715130 15 C 5.691123 6.889036 3.133095 10.287427 6.726771 16 C 4.971676 6.463434 1.301527 8.865653 6.189014 17 C 6.463222 8.097375 2.300812 7.744388 7.715760 18 C 5.740614 7.617304 1.376347 6.843748 7.044904 19 C 8.882244 11.095574 6.465072 1.159408 9.992611 20 C 6.220223 8.288889 2.455739 5.377791 7.515557 21 C 7.228529 9.254287 3.729588 4.819511 8.481734 22 C 7.971366 10.079543 4.867785 3.501338 9.180490 23 C 7.830530 10.036581 5.070829 2.586426 9.011451 24 C 6.910928 9.155686 4.228671 3.501590 8.108544 25 C 6.047316 8.245410 2.849241 4.820646 7.316252 26 C 3.621661 4.165734 4.410024 11.310551 4.258837 27 C 4.001093 4.543242 5.167539 11.524640 4.470220 28 C 4.963492 4.962368 6.510221 12.848996 5.124933 29 C 5.550926 5.068472 7.178686 13.908862 5.573338 30 C 5.280588 4.723195 6.658419 13.740175 5.399258 31 C 4.366833 4.258929 5.336346 12.503183 4.762329 32 H 2.094521 2.144691 6.882824 10.891516 1.077437 33 H 3.224369 2.146985 6.088958 12.467959 3.140519 34 H 3.497009 5.416929 1.961618 8.143546 4.744210 35 H 5.063493 5.866856 3.314897 10.914437 6.006020 36 H 7.350771 8.954456 3.340548 7.705667 8.581728 37 H 7.624194 9.511449 4.075864 5.620153 8.857348 38 H 8.840855 10.899141 5.825710 3.483120 10.017814 39 H 7.088825 9.347477 4.861810 3.484106 8.221100 40 H 5.505240 7.690885 2.492032 5.632029 6.768502 41 H 3.954689 4.918585 4.919572 10.749642 4.542490 42 H 6.462302 5.754308 8.247162 14.916726 6.339148 43 H 6.035847 5.192058 7.413526 14.629958 6.057768 44 H 3.283719 3.899772 3.763671 10.633877 4.107066 45 H 2.618277 4.195339 2.695630 8.930980 3.814372 46 H 5.622666 7.074594 2.924649 9.531937 6.711091 47 H 6.652018 7.841442 3.442832 10.486252 7.718285 48 H 5.880075 6.795565 4.132822 11.228154 6.761243 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439161 1.547846 0.000000 14 C 4.696056 2.528904 1.560223 0.000000 15 C 5.866767 3.896899 2.549976 1.529057 0.000000 16 C 5.365710 2.892096 2.503823 1.499645 2.477762 17 C 7.054227 4.644479 4.772254 3.903893 4.682967 18 C 6.703034 4.263509 4.238442 3.656524 4.326032 19 C 10.730383 8.836033 8.881289 8.881456 9.192104 20 C 7.544397 5.242689 5.249885 4.912727 5.438195 21 C 8.531214 6.309888 6.508872 6.131031 6.725168 22 C 9.485332 7.381076 7.567868 7.321310 7.829434 23 C 9.563976 7.548672 7.585128 7.508336 7.869302 24 C 8.698418 6.686905 6.541539 6.558260 6.808993 25 C 7.652624 5.486735 5.287346 5.200094 5.508798 26 C 3.289510 2.527679 1.516853 2.516187 3.004281 27 C 4.022403 3.635818 2.525820 3.555065 3.568028 28 C 4.602940 4.770996 3.793498 4.696201 4.572144 29 C 4.614745 5.106151 4.334252 5.072557 5.081155 30 C 3.982059 4.384030 3.832056 4.406774 4.702421 31 C 3.266271 3.081949 2.546910 3.134034 3.707948 32 H 3.123128 4.454047 5.119062 6.635897 7.563723 33 H 1.077243 2.824390 3.702179 4.709046 5.898019 34 H 4.704336 2.636353 1.919526 2.479702 3.009571 35 H 4.634529 2.753616 2.157487 1.089612 2.153875 36 H 7.918869 5.584686 5.822001 4.936900 5.688643 37 H 8.707366 6.489299 6.815417 6.306794 7.009195 38 H 10.311600 8.253812 8.534808 8.253653 8.805332 39 H 9.001876 7.131210 6.870199 7.025387 7.144762 40 H 7.110206 4.980098 4.552608 4.566417 4.737461 41 H 4.530845 3.894654 2.722372 3.780402 3.654378 42 H 5.438130 6.153153 5.413603 6.115847 6.037412 43 H 4.437519 5.042203 4.676269 5.095359 5.453647 44 H 2.639338 1.086296 2.183238 2.663895 4.134570 45 H 3.272497 1.087351 2.157226 2.846411 4.213051 46 H 6.183506 4.174979 2.772048 2.157853 1.088361 47 H 6.752562 4.686185 3.498522 2.163477 1.088354 48 H 5.818316 4.236232 2.805391 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715938 6.598198 5.684343 0.000000 20 C 3.586473 2.530809 1.466033 4.218384 0.000000 21 C 4.714134 3.015064 2.496367 3.708436 1.398893 22 C 5.964670 4.392391 3.763909 2.446757 2.417182 23 C 6.305753 5.195477 4.257332 1.427018 2.791367 24 C 5.521169 4.938336 3.753446 2.446555 2.417678 25 C 4.140534 3.761284 2.479084 3.709155 1.398279 26 C 3.835224 6.192009 5.722827 10.258406 6.734904 27 C 4.828150 7.187972 6.530391 10.534596 7.363233 28 C 6.071599 8.466951 7.874992 11.877489 8.739430 29 C 6.522904 8.911621 8.507896 12.899062 9.517991 30 C 5.829129 8.135018 7.910536 12.682448 9.047152 31 C 4.500064 6.781963 6.560209 11.426556 7.714736 32 H 7.059076 8.501015 7.732368 10.104239 8.038255 33 H 5.474202 7.182814 7.017732 11.440552 8.010872 34 H 2.470605 4.214444 3.203802 7.088413 3.802998 35 H 2.117625 4.259869 4.326763 9.774130 5.691204 36 H 3.478434 1.076107 2.207416 6.598726 2.934283 37 H 4.825372 2.718526 2.721963 4.570573 2.155798 38 H 6.851482 5.050293 4.634634 2.667511 3.396655 39 H 6.157527 5.876032 4.619402 2.667716 3.397220 40 H 3.756287 4.032599 2.677010 4.580308 2.144386 41 H 4.848021 7.102749 6.268852 9.801704 6.920718 42 H 7.580100 9.971383 9.579906 13.921387 10.586448 43 H 6.474545 8.684543 8.601582 13.555200 9.809011 44 H 3.044648 4.662559 4.599628 9.535526 5.744062 45 H 2.631681 3.929751 3.455134 7.854415 4.314501 46 H 2.745162 4.782462 4.140528 8.473125 5.014435 47 H 2.699103 4.526540 4.395807 9.382146 5.560847 48 H 3.427872 5.713637 5.374993 10.150557 6.475071 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782773 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015553 9.053926 8.999726 7.885261 6.674645 27 C 8.706737 9.619107 9.369609 8.139334 7.047027 28 C 10.083722 11.000595 10.733167 9.484549 8.413120 29 C 10.820422 11.834050 11.694414 10.505356 9.356630 30 C 10.279598 11.387082 11.407794 10.316708 9.085848 31 C 8.923599 10.050468 10.126592 9.085143 7.826145 32 H 8.965293 9.528974 9.243466 8.345618 7.704825 33 H 8.978243 10.028598 10.214854 9.380548 8.252788 34 H 5.149403 6.027762 5.844304 4.703582 3.518139 35 H 6.802449 8.064189 8.377854 7.511515 6.139681 36 H 2.909872 4.235159 5.267305 5.289003 4.294261 37 H 1.080596 2.125994 3.378671 3.863241 3.393426 38 H 2.140089 1.080150 2.152042 3.399720 3.862674 39 H 3.863040 3.400032 2.151018 1.080278 2.141447 40 H 3.386411 3.862158 3.383975 2.136478 1.079651 41 H 8.286557 9.087263 8.705626 7.418931 6.424052 42 H 11.894985 12.899954 12.734554 11.526088 10.397074 43 H 10.990433 12.148131 12.253615 11.212493 9.951797 44 H 6.707914 7.877687 8.206734 7.445673 6.197837 45 H 5.310344 6.355913 6.568174 5.796815 4.631036 46 H 6.362802 7.338512 7.212632 6.061677 4.841973 47 H 6.749260 7.894679 8.044672 7.084996 5.784423 48 H 7.780734 8.868352 8.852754 7.736705 6.467163 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390002 2.373276 2.711019 2.385951 1.380404 32 H 5.139039 5.138078 5.713509 6.260391 6.255929 33 H 3.393437 4.306821 4.736402 4.447852 3.557547 34 H 3.181755 3.591552 4.973208 5.854978 5.614919 35 H 2.709641 3.938198 4.876653 4.949765 4.038841 36 H 7.234992 8.256650 9.528895 9.938483 9.113446 37 H 8.326183 9.154256 10.513606 11.135683 10.472656 38 H 10.034521 10.646533 12.028927 12.830319 12.335210 39 H 8.101324 8.173141 9.470048 10.584998 10.536393 40 H 5.845892 6.097990 7.446193 8.444984 8.270413 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898798 4.197546 5.176108 5.236883 4.263342 45 H 3.443766 4.433339 5.668864 6.124765 5.451779 46 H 3.360048 3.611779 4.716678 5.485288 5.324363 47 H 3.995972 4.611114 5.522660 5.913015 5.448152 48 H 2.664148 3.038905 3.795325 4.214936 3.949907 31 32 33 34 35 31 C 0.000000 32 H 5.718168 0.000000 33 H 2.931704 4.152732 0.000000 34 H 4.416221 5.387802 5.245910 0.000000 35 H 2.804193 7.004725 4.399327 3.488918 0.000000 36 H 7.763591 9.348392 8.016942 5.250809 5.199753 37 H 9.098574 9.413970 9.050743 5.696921 6.828775 38 H 10.984051 10.350177 10.832953 7.057751 8.936614 39 H 9.377579 8.350053 9.753067 4.964117 8.038103 40 H 7.067466 7.169775 7.724881 2.691345 5.585031 41 H 3.358316 5.064838 5.006062 3.154308 4.414028 42 H 3.376734 6.944035 5.221615 6.904316 5.947108 43 H 2.129375 6.934692 3.784774 6.532455 4.530394 44 H 2.971873 5.153340 2.541462 3.533683 2.451238 45 H 4.131010 4.682107 3.705331 2.395319 3.255529 46 H 4.353276 7.438473 6.391711 2.553092 3.054028 47 H 4.500957 8.579772 6.691603 3.837536 2.508616 48 H 3.199583 7.595500 5.774701 3.652746 2.478193 36 37 38 39 40 36 H 0.000000 37 H 2.263709 0.000000 38 H 4.686252 2.449371 0.000000 39 H 6.303970 4.943486 4.291451 0.000000 40 H 4.768676 4.285771 4.942301 2.466038 0.000000 41 H 8.176003 8.844857 10.138386 7.348763 5.423023 42 H 10.993686 12.213690 13.900995 11.567019 9.466504 43 H 9.610209 11.098922 13.062578 11.485936 9.182609 44 H 5.522585 6.719299 8.685082 7.983336 5.777401 45 H 4.826387 5.502858 7.206454 6.318696 4.272457 46 H 5.800081 6.802259 8.358599 6.287235 3.970708 47 H 5.429714 6.936737 8.818390 7.499570 5.132872 48 H 6.718226 8.072458 9.857063 7.990475 5.625054 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517424 0.000000 44 H 4.657502 6.246349 4.715466 0.000000 45 H 4.478290 7.181649 6.118512 1.767102 0.000000 46 H 3.371596 6.436961 6.187940 4.651611 4.331812 47 H 4.720296 6.816464 6.074750 4.766779 4.906347 48 H 3.315854 5.104037 4.705322 4.427658 4.776915 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389123 0.0704130 0.0657429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6405689151 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6007170727 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2254 1324. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1665. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2722 400. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000098 0.000005616 0.000002214 2 9 0.000002895 0.000004219 0.000002012 3 9 -0.000002747 -0.000002388 -0.000001219 4 8 -0.000001005 -0.000001321 -0.000000759 5 7 0.000004734 -0.000001344 0.000000274 6 7 0.000004359 -0.000003525 -0.000000836 7 7 0.000007531 -0.000002774 0.000000179 8 7 -0.000001417 0.000001294 0.000000213 9 7 -0.000003615 -0.000007406 -0.000003315 10 6 0.000006265 -0.000004811 -0.000001455 11 6 0.000006434 -0.000001254 0.000000192 12 6 0.000003213 0.000000730 0.000000650 13 6 0.000000132 0.000000616 0.000000362 14 6 -0.000001138 0.000003206 0.000001033 15 6 -0.000004027 0.000003369 0.000000774 16 6 -0.000000790 0.000003192 0.000001139 17 6 -0.000000385 0.000004012 0.000001511 18 6 -0.000001077 0.000001747 0.000000483 19 6 -0.000003252 -0.000005879 -0.000002654 20 6 -0.000001581 -0.000000306 -0.000000284 21 6 -0.000000924 -0.000000031 -0.000000100 22 6 -0.000001383 -0.000001926 -0.000000860 23 6 -0.000002580 -0.000004011 -0.000001877 24 6 -0.000003366 -0.000004205 -0.000001961 25 6 -0.000002945 -0.000002305 -0.000001302 26 6 0.000000174 0.000000817 0.000000410 27 6 -0.000001256 -0.000000846 -0.000000489 28 6 -0.000001240 -0.000000765 -0.000000479 29 6 -0.000000084 0.000001023 0.000000402 30 6 0.000001332 0.000002771 0.000001208 31 6 0.000001375 0.000002709 0.000001230 32 1 0.000006526 -0.000006666 -0.000001748 33 1 0.000006751 0.000000937 0.000001148 34 1 -0.000001339 -0.000001202 -0.000000561 35 1 -0.000000100 0.000004747 0.000001794 36 1 0.000000104 0.000004829 0.000001843 37 1 0.000000160 0.000001503 0.000000600 38 1 -0.000000800 -0.000001725 -0.000000751 39 1 -0.000004425 -0.000005794 -0.000002776 40 1 -0.000003498 -0.000002491 -0.000001402 41 1 -0.000002269 -0.000002268 -0.000001141 42 1 -0.000000170 0.000001068 0.000000371 43 1 0.000002436 0.000004137 0.000001898 44 1 0.000004026 0.000002361 0.000001382 45 1 0.000003062 0.000000056 0.000000428 46 1 -0.000005000 0.000001754 0.000000068 47 1 -0.000004971 0.000005022 0.000001324 48 1 -0.000004223 0.000003506 0.000000825 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007531 RMS 0.000002782 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 0.000000055 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= 2.14D-11 DEPred=-2.31D-11 R=-9.24D-01 Trust test=-9.24D-01 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 0 -1 0 0 -1 0 0 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-6.90501639D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18302831D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004561 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 0.00000 0.00000 0.00000 0.00000 3.27146 R2 3.23498 -0.00000 0.00000 -0.00000 -0.00000 3.23498 R3 2.56207 -0.00000 0.00000 -0.00000 -0.00000 2.56207 R4 2.53989 -0.00000 0.00000 -0.00000 -0.00000 2.53989 R5 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R6 1.83791 0.00000 0.00000 0.00000 0.00000 1.83791 R7 2.54863 -0.00000 0.00000 -0.00000 -0.00000 2.54863 R8 2.53712 0.00000 0.00000 -0.00000 -0.00000 2.53712 R9 2.72579 -0.00000 0.00000 -0.00000 -0.00000 2.72579 R10 2.49241 0.00000 0.00000 0.00000 0.00000 2.49241 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49187 0.00000 0.00000 0.00000 0.00000 2.49187 R13 2.45953 -0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19096 -0.00000 0.00000 0.00000 0.00000 2.19096 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05480 0.00000 0.00000 -0.00000 -0.00000 2.05480 R21 2.94839 -0.00000 0.00000 -0.00000 -0.00000 2.94839 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 -0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05907 -0.00000 0.00000 0.00000 0.00000 2.05907 R26 2.05670 0.00000 0.00000 0.00000 0.00000 2.05670 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58397 0.00000 0.00000 0.00000 0.00000 2.58397 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69667 -0.00000 0.00000 -0.00000 -0.00000 2.69667 R33 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R34 2.64236 -0.00000 0.00000 -0.00000 -0.00000 2.64236 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R38 2.04119 0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64087 -0.00000 0.00000 -0.00000 -0.00000 2.64087 R40 2.61221 0.00000 0.00000 0.00000 0.00000 2.61221 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62874 0.00000 0.00000 -0.00000 -0.00000 2.62874 R44 2.62672 0.00000 0.00000 0.00000 0.00000 2.62672 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85433 -0.00000 0.00000 -0.00000 -0.00000 1.85433 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12737 -0.00000 0.00000 0.00000 0.00000 2.12737 A5 2.23743 0.00000 0.00000 0.00000 0.00000 2.23743 A6 1.78478 0.00000 0.00000 0.00000 0.00000 1.78478 A7 1.78531 -0.00000 0.00000 -0.00000 -0.00000 1.78531 A8 1.95806 -0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01154 -0.00000 0.00000 -0.00000 -0.00000 2.01154 A10 2.12122 0.00000 0.00000 -0.00000 -0.00000 2.12122 A11 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13894 0.00000 0.00000 0.00000 0.00000 2.13894 A14 2.21680 -0.00000 0.00000 -0.00000 -0.00000 2.21680 A15 1.97138 -0.00000 0.00000 -0.00000 -0.00000 1.97138 A16 1.87805 0.00000 0.00000 -0.00000 -0.00000 1.87805 A17 1.88557 0.00000 0.00000 0.00000 0.00000 1.88557 A18 1.93271 0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.89600 0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89846 -0.00000 0.00000 -0.00000 -0.00000 1.89845 A21 1.91363 -0.00000 0.00000 0.00000 0.00000 1.91363 A22 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A23 1.86737 0.00000 0.00000 -0.00000 -0.00000 1.86737 A24 1.90082 0.00000 0.00000 0.00000 0.00000 1.90082 A25 1.93953 -0.00000 0.00000 -0.00000 -0.00000 1.93953 A26 1.91474 -0.00000 0.00000 -0.00000 -0.00000 1.91474 A27 1.94185 -0.00000 0.00000 -0.00000 -0.00000 1.94185 A28 1.91654 0.00000 0.00000 0.00000 0.00000 1.91655 A29 1.87955 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91611 0.00000 0.00000 -0.00000 -0.00000 1.91611 A31 1.91165 -0.00000 0.00000 -0.00000 -0.00000 1.91165 A32 1.89729 0.00000 0.00000 -0.00000 -0.00000 1.89729 A33 1.91840 -0.00000 0.00000 -0.00000 -0.00000 1.91840 A34 1.92619 -0.00000 0.00000 0.00000 0.00000 1.92619 A35 1.92875 -0.00000 0.00000 -0.00000 -0.00000 1.92875 A36 1.89860 0.00000 0.00000 0.00000 0.00000 1.89860 A37 1.89715 0.00000 0.00000 0.00000 0.00000 1.89715 A38 1.89412 0.00000 0.00000 -0.00000 -0.00000 1.89412 A39 1.98586 0.00000 0.00000 -0.00000 -0.00000 1.98586 A40 2.15092 -0.00000 0.00000 -0.00000 -0.00000 2.15091 A41 2.14637 -0.00000 0.00000 0.00000 0.00000 2.14637 A42 1.92942 -0.00000 0.00000 0.00000 0.00000 1.92942 A43 2.10526 -0.00000 0.00000 -0.00000 -0.00000 2.10526 A44 2.24838 0.00000 0.00000 0.00000 0.00000 2.24839 A45 1.98931 -0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08563 -0.00000 0.00000 0.00000 0.00000 2.08563 A47 2.20822 0.00000 0.00000 0.00000 0.00000 2.20822 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.09200 -0.00000 0.00000 0.00000 0.00000 2.09200 A50 2.07558 -0.00000 0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09869 0.00000 0.00000 0.00000 0.00000 2.09869 A53 2.07607 -0.00000 0.00000 -0.00000 -0.00000 2.07607 A54 2.08995 0.00000 0.00000 0.00000 0.00000 2.08995 A55 2.09985 -0.00000 0.00000 -0.00000 -0.00000 2.09985 A56 2.09336 -0.00000 0.00000 -0.00000 -0.00000 2.09336 A57 2.09376 -0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09498 0.00000 0.00000 0.00000 0.00000 2.09498 A59 2.09444 -0.00000 0.00000 -0.00000 -0.00000 2.09444 A60 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A61 2.09333 -0.00000 0.00000 0.00000 0.00000 2.09333 A62 2.10009 -0.00000 0.00000 -0.00000 -0.00000 2.10009 A63 2.10828 0.00000 0.00000 0.00000 0.00000 2.10828 A64 2.08217 -0.00000 0.00000 0.00000 0.00000 2.08217 A65 2.09272 0.00000 0.00000 -0.00000 -0.00000 2.09272 A66 2.10367 -0.00000 0.00000 -0.00000 -0.00000 2.10367 A67 2.13468 -0.00000 0.00000 -0.00000 -0.00000 2.13468 A68 2.04482 0.00000 0.00000 0.00000 0.00000 2.04482 A69 2.08939 -0.00000 0.00000 0.00000 0.00000 2.08939 A70 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A71 2.10338 -0.00000 0.00000 -0.00000 -0.00000 2.10338 A72 2.06839 -0.00000 0.00000 -0.00000 -0.00000 2.06839 A73 2.07459 0.00000 0.00000 0.00000 0.00000 2.07459 A74 2.14020 -0.00000 0.00000 -0.00000 -0.00000 2.14020 A75 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 A76 2.09992 -0.00000 0.00000 -0.00000 -0.00000 2.09992 A77 2.12063 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-0.00000 -0.00819 D11 -3.13728 0.00000 0.00000 0.00000 0.00000 -3.13728 D12 -3.07202 -0.00000 0.00000 -0.00000 -0.00000 -3.07202 D13 0.08207 0.00000 0.00000 0.00000 0.00000 0.08207 D14 -1.34770 0.00000 0.00000 0.00001 0.00001 -1.34769 D15 2.79690 0.00000 0.00000 0.00001 0.00001 2.79691 D16 0.74990 0.00000 0.00000 0.00001 0.00001 0.74992 D17 1.70769 0.00000 0.00000 0.00001 0.00001 1.70770 D18 -0.43090 0.00000 0.00000 0.00001 0.00001 -0.43089 D19 -2.47789 -0.00000 0.00000 0.00001 0.00001 -2.47788 D20 -0.00287 0.00000 0.00000 0.00001 0.00001 -0.00287 D21 3.13049 -0.00000 0.00000 -0.00000 -0.00000 3.13049 D22 -0.00180 -0.00000 0.00000 -0.00001 -0.00001 -0.00180 D23 -3.13501 -0.00000 0.00000 -0.00000 -0.00000 -3.13501 D24 0.00588 0.00000 0.00000 0.00001 0.00001 0.00589 D25 3.13429 0.00000 0.00000 0.00000 0.00000 3.13429 D26 -0.00628 0.00000 0.00000 -0.00000 -0.00000 -0.00628 D27 -3.13869 0.00000 0.00000 0.00001 0.00001 -3.13868 D28 0.01062 0.00000 0.00000 0.00000 0.00000 0.01062 D29 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D102 -0.00917 0.00000 0.00000 0.00000 0.00000 -0.00917 D103 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D104 3.13875 0.00000 0.00000 0.00000 0.00000 3.13876 D105 0.02865 -0.00000 0.00000 -0.00000 -0.00000 0.02865 D106 -3.13394 0.00000 0.00000 0.00000 0.00000 -3.13394 D107 -3.11940 -0.00000 0.00000 -0.00000 -0.00000 -3.11940 D108 0.00120 0.00000 0.00000 0.00000 0.00000 0.00120 D109 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D110 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D111 0.00109 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D112 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D113 -3.13827 -0.00000 0.00000 0.00000 0.00000 -3.13827 D114 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D115 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D117 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D118 3.13423 0.00000 0.00000 -0.00000 -0.00000 3.13423 D119 3.14144 -0.00000 0.00000 0.00000 0.00000 3.14144 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12265 0.00000 0.00000 0.00000 0.00000 3.12265 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 0.00000 0.00000 0.00000 0.00000 -0.01617 D124 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000278 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-2.709361D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902576 8.103129 6.706887 2 9 0 -1.698129 11.030782 3.033326 3 9 0 2.321037 9.169910 -0.074344 4 8 0 1.177339 8.315332 4.492180 5 7 0 1.079686 11.286608 4.980816 6 7 0 2.365409 11.070292 5.325857 7 7 0 2.158781 13.024907 4.211949 8 7 0 -0.480472 7.326296 6.511772 9 7 0 3.576965 4.014991 12.028684 10 6 0 2.968365 12.140001 4.844462 11 6 0 0.977449 12.448232 4.315451 12 6 0 0.046922 10.313778 5.240815 13 6 0 0.063490 9.133605 4.239441 14 6 0 -1.258096 8.319208 4.395840 15 6 0 -1.262420 7.089526 3.487061 16 6 0 -1.427851 7.895335 5.824283 17 6 0 -2.170525 7.374841 8.072254 18 6 0 -0.877189 7.027849 7.795469 19 6 0 2.820686 4.525154 11.313141 20 6 0 0.069110 6.385340 8.712505 21 6 0 -0.209314 6.270881 10.078624 22 6 0 0.686406 5.659971 10.934116 23 6 0 1.889790 5.153222 10.432606 24 6 0 2.181306 5.264761 9.070418 25 6 0 1.275662 5.875412 8.223231 26 6 0 0.192686 9.629688 2.811837 27 6 0 1.221285 9.171726 1.994932 28 6 0 1.317600 9.628082 0.693553 29 6 0 0.423879 10.533475 0.153340 30 6 0 -0.604499 11.000366 0.960166 31 6 0 -0.698083 10.542393 2.259019 32 1 0 4.029033 12.289363 4.960836 33 1 0 0.037764 12.824089 3.946429 34 1 0 0.992098 7.854238 5.328240 35 1 0 -2.085127 8.975001 4.125271 36 1 0 -2.727364 7.232186 8.981972 37 1 0 -1.127472 6.672777 10.482544 38 1 0 0.464573 5.578158 11.988071 39 1 0 3.110578 4.872141 8.684021 40 1 0 1.494824 5.956541 7.169177 41 1 0 1.937699 8.464916 2.381618 42 1 0 0.534341 10.864937 -0.868189 43 1 0 -1.329095 11.713549 0.596354 44 1 0 -0.907545 10.831505 5.209367 45 1 0 0.199104 9.920985 6.243256 46 1 0 -0.411952 6.452178 3.721624 47 1 0 -2.177912 6.517999 3.627583 48 1 0 -1.197604 7.387355 2.442088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849422 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647113 4.215477 4.784505 0.000000 5 N 5.382589 3.402120 5.619253 3.012770 0.000000 6 N 6.201852 4.665790 5.724997 3.113894 1.348676 7 N 7.487720 4.499049 5.767117 4.818906 2.185701 8 N 2.551103 5.225466 7.390825 2.793794 4.523494 9 N 9.328390 12.568389 13.214909 9.002779 10.430017 10 C 7.364299 5.127060 5.782312 4.237920 2.077012 11 C 6.297101 3.288119 5.641181 4.141504 1.342585 12 C 3.966847 2.903843 5.893296 2.414970 1.442428 13 C 3.993459 2.856098 4.868940 1.405029 2.493534 14 C 2.844634 3.066383 5.789337 2.437342 3.822680 15 C 3.752970 3.991142 5.463768 2.909517 5.033116 16 C 1.731180 4.206367 7.104400 2.955995 4.301152 17 C 1.711879 6.243385 9.474358 4.990956 5.951704 18 C 2.538391 6.274984 8.760767 4.097611 5.467052 19 C 8.171610 11.458543 12.308461 7.974430 9.425851 20 C 3.975452 7.546942 9.488609 4.771182 6.242531 21 C 4.688219 8.631885 10.857706 6.108268 7.266820 22 C 6.059643 9.846527 11.669528 6.985019 8.200944 23 C 6.749052 10.107829 11.256808 6.767213 8.246011 24 C 6.283985 9.205623 9.944666 5.592333 7.362136 25 C 4.971891 7.896606 8.988675 4.459105 6.311316 26 C 5.204079 2.363748 3.615427 2.349601 2.869952 27 C 6.352216 3.613493 2.343365 2.640378 3.661733 28 C 7.503036 4.066538 1.344051 4.021512 4.603036 29 C 7.740857 3.611725 2.347415 4.930861 4.929687 30 C 6.833735 2.344130 3.602713 4.781159 4.368529 31 C 5.531124 1.355791 4.055043 3.669335 3.335041 32 H 8.283746 6.172496 6.164518 4.913727 3.115215 33 H 6.209122 2.657636 5.893469 4.682453 2.125890 34 H 4.138973 4.753355 5.717078 0.972583 3.451020 35 H 2.844842 2.359734 6.090077 3.348652 4.011424 36 H 2.442387 7.132674 10.547890 6.047986 6.851365 37 H 4.410498 8.649202 11.383135 6.625300 7.511857 38 H 6.753079 10.704945 12.721988 8.011775 9.059050 39 H 7.106783 9.642763 9.787908 5.758863 7.680080 40 H 4.915148 7.283415 7.967243 3.582039 5.776753 41 H 6.501315 4.497515 2.583741 2.248331 3.931153 42 H 8.764802 4.498138 2.587584 5.970552 5.889488 43 H 7.269772 2.557575 4.499266 5.745220 5.020758 44 H 3.696857 2.323765 6.411103 3.345478 2.051449 45 H 3.624911 3.890346 6.706622 2.569305 2.057694 46 H 4.223819 4.805374 5.409682 2.567283 5.213661 47 H 3.538345 4.576958 6.401362 3.903286 5.931510 48 H 4.648416 3.724869 4.678756 3.271754 5.180286 6 7 8 9 10 6 N 0.000000 7 N 2.259204 0.000000 8 N 4.850046 6.687976 0.000000 9 N 9.806785 12.012126 7.606829 0.000000 10 C 1.318929 1.355934 6.151923 10.862745 0.000000 11 C 2.201379 1.318640 5.760520 11.720538 2.082932 12 C 2.440272 3.587302 3.289153 9.910151 3.467998 13 C 3.198419 4.419642 2.953938 9.960774 4.224069 14 C 4.643617 5.818287 2.463279 10.008217 5.715127 15 C 5.691117 6.889037 3.133111 10.287456 6.726765 16 C 4.971680 6.463440 1.301527 8.865655 6.189018 17 C 6.463262 8.097413 2.300812 7.744390 7.715800 18 C 5.740625 7.617312 1.376348 6.843750 7.044915 19 C 8.882212 11.095533 6.465074 1.159408 9.992573 20 C 6.220221 8.288883 2.455740 5.377792 7.515554 21 C 7.228577 9.254329 3.729592 4.819511 8.481783 22 C 7.971398 10.079568 4.867789 3.501339 9.180523 23 C 7.830505 10.036550 5.070831 2.586426 9.011423 24 C 6.910848 9.155605 4.228670 3.501590 8.108458 25 C 6.047240 8.245336 2.849239 4.820646 7.316174 26 C 3.621652 4.165736 4.410020 11.310545 4.258829 27 C 4.001080 4.543245 5.167537 11.524640 4.470209 28 C 4.963478 4.962370 6.510220 12.848997 5.124920 29 C 5.550913 5.068474 7.178684 13.908860 5.573325 30 C 5.280578 4.723196 6.658416 13.740167 5.399248 31 C 4.366824 4.258930 5.336342 12.503174 4.762321 32 H 2.094521 2.144691 6.882810 10.891468 1.077437 33 H 3.224369 2.146985 6.088948 12.467919 3.140519 34 H 3.496998 5.416925 1.961616 8.143544 4.744200 35 H 5.063489 5.866857 3.314896 10.914437 6.006017 36 H 7.350821 8.954504 3.340548 7.705671 8.581780 37 H 7.624289 9.511539 4.075871 5.620152 8.857448 38 H 8.840917 10.899196 5.825714 3.483120 10.017879 39 H 7.088697 9.347349 4.861808 3.484106 8.220962 40 H 5.505107 7.690763 2.492028 5.632028 6.768367 41 H 3.954676 4.918589 4.919571 10.749646 4.542480 42 H 6.462289 5.754309 8.247160 14.916724 6.339135 43 H 6.035838 5.192058 7.413523 14.629948 6.057759 44 H 3.283720 3.899771 3.763661 10.633851 4.107066 45 H 2.618282 4.195339 2.695615 8.930951 3.814375 46 H 5.622657 7.074592 2.924672 9.531977 6.711083 47 H 6.652013 7.841444 3.442846 10.486284 7.718281 48 H 5.880069 6.795567 4.132837 11.228187 6.761238 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439164 1.547847 0.000000 14 C 4.696058 2.528905 1.560222 0.000000 15 C 5.866769 3.896900 2.549975 1.529058 0.000000 16 C 5.365717 2.892102 2.503824 1.499645 2.477762 17 C 7.054262 4.644510 4.772266 3.903892 4.682954 18 C 6.703042 4.263516 4.238446 3.656525 4.326037 19 C 10.730347 8.836010 8.881282 8.881461 9.192132 20 C 7.544390 5.242685 5.249884 4.912730 5.438209 21 C 8.531250 6.309918 6.508891 6.131037 6.725170 22 C 9.485353 7.381093 7.567881 7.321317 7.829443 23 C 9.563949 7.548654 7.585124 7.508341 7.869326 24 C 8.698347 6.686854 6.541516 6.558262 6.809030 25 C 7.652558 5.486684 5.287321 5.200095 5.508834 26 C 3.289514 2.527678 1.516853 2.516186 3.004277 27 C 4.022407 3.635817 2.525820 3.555064 3.568024 28 C 4.602944 4.770995 3.793498 4.696199 4.572139 29 C 4.614748 5.106149 4.334252 5.072556 5.081149 30 C 3.982062 4.384029 3.832056 4.406773 4.702416 31 C 3.266274 3.081948 2.546910 3.134034 3.707944 32 H 3.123128 4.454047 5.119057 6.635893 7.563715 33 H 1.077244 2.824391 3.702187 4.709052 5.898026 34 H 4.704332 2.636349 1.919525 2.479705 3.009581 35 H 4.634531 2.753615 2.157486 1.089612 2.153875 36 H 7.918913 5.584722 5.822015 4.936899 5.688626 37 H 8.707446 6.489362 6.815453 6.306803 7.009186 38 H 10.311646 8.253847 8.534831 8.253661 8.805335 39 H 9.001766 7.131133 6.870161 7.025388 7.144809 40 H 7.110097 4.980011 4.552560 4.566417 4.737513 41 H 4.530850 3.894654 2.722372 3.780400 3.654375 42 H 5.438133 6.153152 5.413603 6.115846 6.037406 43 H 4.437521 5.042202 4.676269 5.095359 5.453642 44 H 2.639336 1.086296 2.183238 2.663897 4.134571 45 H 3.272496 1.087351 2.157227 2.846412 4.213054 46 H 6.183505 4.174980 2.772044 2.157853 1.088361 47 H 6.752565 4.686186 3.498521 2.163478 1.088354 48 H 5.818318 4.236233 2.805393 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715940 6.598200 5.684345 0.000000 20 C 3.586474 2.530809 1.466033 4.218385 0.000000 21 C 4.714137 3.015061 2.496367 3.708436 1.398893 22 C 5.964673 4.392389 3.763910 2.446757 2.417182 23 C 6.305756 5.195479 4.257333 1.427018 2.791368 24 C 5.521170 4.938339 3.753447 2.446555 2.417679 25 C 4.140534 3.761288 2.479085 3.709156 1.398278 26 C 3.835225 6.192018 5.722831 10.258402 6.734905 27 C 4.828150 7.187977 6.530394 10.534597 7.363236 28 C 6.071598 8.466956 7.874994 11.877491 8.739433 29 C 6.522904 8.911627 8.507898 12.899060 9.517992 30 C 5.829130 8.135027 7.910539 12.682442 9.047152 31 C 4.500065 6.781974 6.560212 11.426549 7.714736 32 H 7.059079 8.501057 7.732379 10.104198 8.038252 33 H 5.474210 7.182846 7.017738 11.440517 8.010864 34 H 2.470607 4.214453 3.203807 7.088411 3.803001 35 H 2.117625 4.259869 4.326763 9.774130 5.691204 36 H 3.478433 1.076107 2.207416 6.598729 2.934285 37 H 4.825378 2.718520 2.721964 4.570572 2.155799 38 H 6.851486 5.050290 4.634635 2.667511 3.396656 39 H 6.157526 5.876037 4.619403 2.667716 3.397221 40 H 3.756287 4.032605 2.677012 4.580308 2.144386 41 H 4.848019 7.102753 6.268855 9.801708 6.920721 42 H 7.580100 9.971388 9.579908 13.921387 10.586450 43 H 6.474547 8.684554 8.601585 13.555192 9.809011 44 H 3.044657 4.662593 4.599636 9.535504 5.744059 45 H 2.631687 3.929787 3.455143 7.854388 4.314496 46 H 2.745165 4.782454 4.140538 8.473163 5.014457 47 H 2.699100 4.526514 4.395805 9.382175 5.560857 48 H 3.427872 5.713624 5.374998 10.150588 6.475085 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421629 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015570 9.053940 8.999723 7.885241 6.674624 27 C 8.706755 9.619123 9.369611 8.139319 7.047011 28 C 10.083740 11.000611 10.733169 9.484536 8.413106 29 C 10.820438 11.834065 11.694414 10.505340 9.356614 30 C 10.279614 11.387095 11.407790 10.316688 9.085828 31 C 8.923616 10.050480 10.126587 9.085121 7.826123 32 H 8.965347 9.529011 9.243437 8.345525 7.704741 33 H 8.978273 10.028614 10.214827 9.380484 8.252730 34 H 5.149423 6.027778 5.844304 4.703563 3.518116 35 H 6.802452 8.064192 8.377854 7.511512 6.139678 36 H 2.909867 4.235156 5.267308 5.289009 4.294268 37 H 1.080595 2.125993 3.378670 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399719 3.862673 39 H 3.863039 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286576 9.087280 8.705630 7.418920 6.424038 42 H 11.895002 12.899969 12.734555 11.526073 10.397059 43 H 10.990449 12.148143 12.253610 11.212472 9.951777 44 H 6.707941 7.877702 8.206717 7.445627 6.197793 45 H 5.310377 6.355932 6.568153 5.796757 4.630976 46 H 6.362812 7.338530 7.212668 6.061727 4.842021 47 H 6.749249 7.894679 8.044697 7.085043 5.784468 48 H 7.780740 8.868365 8.852781 7.736743 6.467197 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425216 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390003 2.373277 2.711019 2.385951 1.380404 32 H 5.139030 5.138064 5.713492 6.260375 6.255917 33 H 3.393449 4.306834 4.736416 4.447867 3.557560 34 H 3.181755 3.591552 4.973208 5.854978 5.614918 35 H 2.709641 3.938199 4.876654 4.949766 4.038843 36 H 7.235003 8.256656 9.528900 9.938490 9.113457 37 H 8.326217 9.154287 10.513637 11.135714 10.472689 38 H 10.034544 10.646557 12.028952 12.830342 12.335232 39 H 8.101289 8.173113 9.470022 10.584969 10.536359 40 H 5.845852 6.097955 7.446162 8.444952 8.270377 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140641 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898796 4.197544 5.176106 5.236880 4.263339 45 H 3.443766 4.433340 5.668864 6.124764 5.451777 46 H 3.360040 3.611768 4.716665 5.485275 5.324353 47 H 3.995971 4.611112 5.522658 5.913013 5.448151 48 H 2.664147 3.038906 3.795324 4.214931 3.949900 31 32 33 34 35 31 C 0.000000 32 H 5.718159 0.000000 33 H 2.931716 4.152732 0.000000 34 H 4.416220 5.387791 5.245910 0.000000 35 H 2.804194 7.004721 4.399333 3.488920 0.000000 36 H 7.763604 9.348447 8.016982 5.250819 5.199752 37 H 9.098608 9.414077 9.050813 5.696954 6.828782 38 H 10.984072 10.350250 10.832991 7.057774 8.936618 39 H 9.377542 8.349901 9.752971 4.964084 8.038098 40 H 7.067427 7.169631 7.724788 2.691289 5.585026 41 H 3.358316 5.064824 5.006074 3.154309 4.414028 42 H 3.376734 6.944018 5.221629 6.904316 5.947109 43 H 2.129375 6.934681 3.784786 6.532454 4.530395 44 H 2.971870 5.153341 2.541459 3.533680 2.451238 45 H 4.131009 4.682111 3.705328 2.395315 3.255527 46 H 4.353268 7.438462 6.391716 2.553104 3.054028 47 H 4.500956 8.579765 6.691611 3.837542 2.508618 48 H 3.199578 7.595493 5.774708 3.652759 2.478190 36 37 38 39 40 36 H 0.000000 37 H 2.263694 0.000000 38 H 4.686246 2.449369 0.000000 39 H 6.303979 4.943485 4.291451 0.000000 40 H 4.768686 4.285772 4.942301 2.466036 0.000000 41 H 8.176007 8.844887 10.138412 7.348738 5.422988 42 H 10.993692 12.213720 13.901019 11.566992 9.466474 43 H 9.610221 11.098954 13.062599 11.485900 9.182574 44 H 5.522625 6.719359 8.685113 7.983267 5.777327 45 H 4.826429 5.502929 7.206492 6.318610 4.272357 46 H 5.800069 6.802255 8.358610 6.287297 3.970777 47 H 5.429681 6.936705 8.818378 7.499635 5.132944 48 H 6.718209 8.072452 9.857070 7.990523 5.625102 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657501 6.246345 4.715463 0.000000 45 H 4.478291 7.181648 6.118511 1.767101 0.000000 46 H 3.371585 6.436948 6.187931 4.651612 4.331816 47 H 4.720293 6.816462 6.074749 4.766781 4.906349 48 H 3.315859 5.104032 4.705314 4.427656 4.776919 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389119 0.0704132 0.0657428 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6404130252 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6005611884 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1665. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2918 927. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1665. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2403 1380. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 A.U. after 4 cycles NFock= 4 Conv=0.67D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000119 0.000005694 0.000002159 2 9 0.000002873 0.000004332 0.000001988 3 9 -0.000002690 -0.000002396 -0.000001295 4 8 -0.000001127 -0.000001330 -0.000000512 5 7 0.000004737 -0.000001140 -0.000000091 6 7 0.000004830 -0.000003918 -0.000000944 7 7 0.000007190 -0.000003424 -0.000000841 8 7 -0.000001495 0.000001204 0.000000405 9 7 -0.000003656 -0.000007443 -0.000003301 10 6 0.000006102 -0.000004518 -0.000000483 11 6 0.000006315 -0.000000523 0.000000731 12 6 0.000003029 0.000000410 0.000000556 13 6 0.000000401 0.000000935 0.000000291 14 6 -0.000001115 0.000003112 0.000001127 15 6 -0.000004014 0.000003378 0.000000837 16 6 -0.000001013 0.000003100 0.000001064 17 6 -0.000000135 0.000003986 0.000001498 18 6 -0.000001105 0.000001648 0.000000555 19 6 -0.000003124 -0.000005893 -0.000002641 20 6 -0.000001672 -0.000000184 -0.000000304 21 6 -0.000000815 -0.000000062 -0.000000157 22 6 -0.000001403 -0.000001827 -0.000000932 23 6 -0.000002775 -0.000003927 -0.000001849 24 6 -0.000003492 -0.000004194 -0.000002132 25 6 -0.000002864 -0.000002397 -0.000001217 26 6 0.000000146 0.000000905 0.000000283 27 6 -0.000001253 -0.000000842 -0.000000470 28 6 -0.000001441 -0.000000689 -0.000000398 29 6 -0.000000034 0.000001051 0.000000375 30 6 0.000001401 0.000002703 0.000001234 31 6 0.000001508 0.000002518 0.000001139 32 1 0.000006582 -0.000006654 -0.000001768 33 1 0.000006887 0.000000829 0.000001218 34 1 -0.000001295 -0.000001149 -0.000000672 35 1 -0.000000133 0.000004728 0.000001824 36 1 0.000000131 0.000004806 0.000001896 37 1 0.000000141 0.000001592 0.000000629 38 1 -0.000000787 -0.000001699 -0.000000759 39 1 -0.000004412 -0.000005841 -0.000002789 40 1 -0.000003502 -0.000002536 -0.000001393 41 1 -0.000002292 -0.000002215 -0.000001149 42 1 -0.000000175 0.000001057 0.000000405 43 1 0.000002395 0.000004159 0.000001890 44 1 0.000004075 0.000002304 0.000001413 45 1 0.000003172 0.000000090 0.000000394 46 1 -0.000005048 0.000001768 0.000000049 47 1 -0.000004967 0.000005016 0.000001315 48 1 -0.000004200 0.000003474 0.000000823 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007443 RMS 0.000002784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000320 RMS 0.000000063 Search for a local minimum. Step number 263 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 263 DE= -2.14D-11 DEPred=-2.71D-11 R= 7.89D-01 Trust test= 7.89D-01 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 0 -1 0 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-9.21416442D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18302825D-03 Quartic linear search produced a step of -0.27328. Iteration 1 RMS(Cart)= 0.00000949 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 -0.00000 -0.00000 0.00000 -0.00000 3.27146 R2 3.23498 0.00000 0.00000 0.00000 0.00000 3.23498 R3 2.56207 0.00000 0.00000 0.00000 0.00000 2.56207 R4 2.53989 0.00000 0.00000 -0.00000 0.00000 2.53989 R5 2.65512 -0.00000 -0.00000 -0.00000 -0.00000 2.65512 R6 1.83791 -0.00000 -0.00000 -0.00000 -0.00000 1.83791 R7 2.54863 0.00000 0.00000 0.00000 0.00000 2.54863 R8 2.53712 -0.00000 0.00000 0.00000 0.00000 2.53712 R9 2.72579 0.00000 0.00000 0.00000 0.00000 2.72579 R10 2.49241 -0.00000 -0.00000 -0.00000 -0.00000 2.49241 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49187 -0.00000 -0.00000 -0.00000 -0.00000 2.49187 R13 2.45953 0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60092 -0.00000 -0.00000 -0.00000 -0.00000 2.60092 R15 2.19096 -0.00000 -0.00000 -0.00000 -0.00000 2.19096 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03570 -0.00000 -0.00000 -0.00000 -0.00000 2.03570 R18 2.92501 -0.00000 -0.00000 0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 -0.00000 -0.00000 -0.00000 2.05280 R20 2.05480 -0.00000 0.00000 -0.00000 -0.00000 2.05480 R21 2.94839 0.00000 0.00000 0.00000 0.00000 2.94839 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 -0.00000 0.00000 -0.00000 2.88950 R24 2.83392 0.00000 -0.00000 0.00000 -0.00000 2.83392 R25 2.05907 0.00000 -0.00000 0.00000 -0.00000 2.05907 R26 2.05670 -0.00000 -0.00000 -0.00000 -0.00000 2.05670 R27 2.05669 -0.00000 -0.00000 0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58397 -0.00000 -0.00000 -0.00000 -0.00000 2.58397 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 -0.00000 -0.00000 -0.00000 -0.00000 2.77040 R32 2.69667 0.00000 0.00000 0.00000 0.00000 2.69667 R33 2.64352 -0.00000 -0.00000 -0.00000 -0.00000 2.64352 R34 2.64236 0.00000 0.00000 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1.56208 A2 1.85433 0.00000 0.00000 -0.00000 0.00000 1.85433 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12737 0.00000 -0.00000 -0.00000 -0.00000 2.12737 A5 2.23743 -0.00000 -0.00000 -0.00000 -0.00000 2.23743 A6 1.78478 -0.00000 -0.00000 -0.00000 -0.00000 1.78478 A7 1.78531 0.00000 0.00000 0.00000 0.00000 1.78531 A8 1.95806 0.00000 -0.00000 0.00000 -0.00000 1.95806 A9 2.01154 0.00000 0.00000 0.00000 0.00000 2.01154 A10 2.12122 -0.00000 0.00000 0.00000 0.00000 2.12122 A11 2.15040 -0.00000 -0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 -0.00000 -0.00000 -0.00000 -0.00000 1.92736 A13 2.13894 -0.00000 -0.00000 0.00000 -0.00000 2.13894 A14 2.21680 0.00000 0.00000 0.00000 0.00000 2.21680 A15 1.97138 0.00000 0.00000 0.00000 0.00000 1.97138 A16 1.87805 -0.00000 0.00000 -0.00000 -0.00000 1.87805 A17 1.88557 -0.00000 -0.00000 0.00000 -0.00000 1.88557 A18 1.93271 -0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.89600 -0.00000 -0.00000 0.00000 -0.00000 1.89600 A20 1.89845 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=-1.295209D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902574 8.103132 6.706887 2 9 0 -1.698129 11.030779 3.033326 3 9 0 2.321043 9.169915 -0.074342 4 8 0 1.177341 8.315331 4.492181 5 7 0 1.079682 11.286609 4.980817 6 7 0 2.365406 11.070297 5.325854 7 7 0 2.158769 13.024913 4.211949 8 7 0 -0.480472 7.326292 6.511771 9 7 0 3.576960 4.014983 12.028684 10 6 0 2.968357 12.140009 4.844462 11 6 0 0.977439 12.448235 4.315455 12 6 0 0.046922 10.313775 5.240815 13 6 0 0.063492 9.133603 4.239441 14 6 0 -1.258094 8.319206 4.395839 15 6 0 -1.262418 7.089524 3.487059 16 6 0 -1.427850 7.895332 5.824282 17 6 0 -2.170522 7.374845 8.072255 18 6 0 -0.877188 7.027850 7.795469 19 6 0 2.820683 4.525148 11.313140 20 6 0 0.069111 6.385340 8.712505 21 6 0 -0.209307 6.270896 10.078626 22 6 0 0.686412 5.659985 10.934118 23 6 0 1.889788 5.153219 10.432605 24 6 0 2.181297 5.264743 9.070414 25 6 0 1.275655 5.875397 8.223228 26 6 0 0.192688 9.629687 2.811837 27 6 0 1.221289 9.171728 1.994932 28 6 0 1.317604 9.628085 0.693554 29 6 0 0.423883 10.533478 0.153342 30 6 0 -0.604497 11.000365 0.960167 31 6 0 -0.698081 10.542391 2.259019 32 1 0 4.029025 12.289375 4.960833 33 1 0 0.037752 12.824089 3.946435 34 1 0 0.992100 7.854237 5.328240 35 1 0 -2.085125 8.974999 4.125270 36 1 0 -2.727359 7.232194 8.981974 37 1 0 -1.127458 6.672805 10.482548 38 1 0 0.464585 5.578183 11.988076 39 1 0 3.110563 4.872111 8.684016 40 1 0 1.494812 5.956515 7.169172 41 1 0 1.937704 8.464918 2.381619 42 1 0 0.534346 10.864941 -0.868187 43 1 0 -1.329093 11.713548 0.596355 44 1 0 -0.907547 10.831499 5.209369 45 1 0 0.199107 9.920982 6.243256 46 1 0 -0.411949 6.452176 3.721621 47 1 0 -2.177909 6.517996 3.627582 48 1 0 -1.197604 7.387353 2.442086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849418 0.000000 3 F 8.626081 5.410560 0.000000 4 O 4.647113 4.215477 4.784506 0.000000 5 N 5.382583 3.402117 5.619252 3.012772 0.000000 6 N 6.201849 4.665786 5.724992 3.113896 1.348677 7 N 7.487712 4.499043 5.767116 4.818910 2.185701 8 N 2.551103 5.225465 7.390827 2.793794 4.523495 9 N 9.328389 12.568390 13.214912 9.002779 10.430023 10 C 7.364294 5.127055 5.782310 4.237925 2.077012 11 C 6.297092 3.288115 5.641185 4.141508 1.342585 12 C 3.966842 2.903843 5.893296 2.414970 1.442428 13 C 3.993458 2.856098 4.868940 1.405029 2.493535 14 C 2.844634 3.066383 5.789339 2.437343 3.822679 15 C 3.752973 3.991141 5.463772 2.909518 5.033117 16 C 1.731180 4.206366 7.104402 2.955996 4.301152 17 C 1.711879 6.243381 9.474359 4.990955 5.951698 18 C 2.538391 6.274982 8.760768 4.097610 5.467050 19 C 8.171609 11.458543 12.308463 7.974430 9.425856 20 C 3.975452 7.546940 9.488610 4.771181 6.242530 21 C 4.688219 8.631878 10.857704 6.108263 7.266810 22 C 6.059643 9.846521 11.669526 6.985015 8.200937 23 C 6.749051 10.107828 11.256810 6.767213 8.246013 24 C 6.283984 9.205626 9.944670 5.592337 7.362149 25 C 4.971890 7.896610 8.988680 4.459110 6.311328 26 C 5.204078 2.363748 3.615427 2.349602 2.869951 27 C 6.352217 3.613493 2.343365 2.640378 3.661732 28 C 7.503037 4.066538 1.344051 4.021513 4.603034 29 C 7.740856 3.611724 2.347415 4.930862 4.929685 30 C 6.833734 2.344130 3.602713 4.781159 4.368526 31 C 5.531121 1.355791 4.055043 3.669335 3.335039 32 H 8.283743 6.172491 6.164513 4.913732 3.115215 33 H 6.209109 2.657633 5.893475 4.682457 2.125890 34 H 4.138974 4.753355 5.717079 0.972583 3.451022 35 H 2.844841 2.359733 6.090078 3.348652 4.011422 36 H 2.442387 7.132670 10.547891 6.047985 6.851358 37 H 4.410497 8.649191 11.383130 6.625292 7.511837 38 H 6.753079 10.704937 12.721985 8.011769 9.059037 39 H 7.106782 9.642770 9.787916 5.758871 7.680101 40 H 4.915147 7.283423 7.967251 3.582050 5.776776 41 H 6.501317 4.497515 2.583741 2.248332 3.931153 42 H 8.764802 4.498138 2.587584 5.970553 5.889485 43 H 7.269770 2.557575 4.499266 5.745220 5.020755 44 H 3.696847 2.323767 6.411104 3.345478 2.051449 45 H 3.624907 3.890347 6.706620 2.569304 2.057693 46 H 4.223823 4.805373 5.409685 2.567284 5.213662 47 H 3.538349 4.576958 6.401367 3.903287 5.931511 48 H 4.648418 3.724868 4.678762 3.271757 5.180288 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850051 6.687978 0.000000 9 N 9.806796 12.012137 7.606829 0.000000 10 C 1.318929 1.355934 6.151928 10.862757 0.000000 11 C 2.201379 1.318640 5.760521 11.720543 2.082932 12 C 2.440272 3.587302 3.289152 9.910151 3.467998 13 C 3.198419 4.419642 2.953938 9.960775 4.224070 14 C 4.643617 5.818286 2.463278 10.008216 5.715128 15 C 5.691118 6.889037 3.133111 10.287455 6.726768 16 C 4.971682 6.463439 1.301527 8.865655 6.189020 17 C 6.463259 8.097406 2.300812 7.744388 7.715796 18 C 5.740627 7.617310 1.376348 6.843749 7.044916 19 C 8.882221 11.095541 6.465073 1.159408 9.992583 20 C 6.220224 8.288883 2.455740 5.377792 7.515557 21 C 7.228571 9.254319 3.729591 4.819511 8.481775 22 C 7.971394 10.079561 4.867788 3.501339 9.180518 23 C 7.830513 10.036557 5.070830 2.586426 9.011431 24 C 6.910867 9.155622 4.228671 3.501590 8.108478 25 C 6.047257 8.245352 2.849240 4.820647 7.316193 26 C 3.621648 4.165734 4.410021 11.310546 4.258828 27 C 4.001076 4.543244 5.167539 11.524642 4.470208 28 C 4.963472 4.962368 6.510221 12.848999 5.124917 29 C 5.550907 5.068469 7.178685 13.908861 5.573320 30 C 5.280572 4.723190 6.658416 13.740168 5.399242 31 C 4.366819 4.258925 5.336342 12.503175 4.762317 32 H 2.094521 2.144691 6.882816 10.891484 1.077437 33 H 3.224369 2.146985 6.088946 12.467922 3.140519 34 H 3.497001 5.416928 1.961617 8.143544 4.744205 35 H 5.063487 5.866852 3.314896 10.914436 6.006014 36 H 7.350817 8.954495 3.340548 7.705669 8.581774 37 H 7.624273 9.511518 4.075869 5.620152 8.857429 38 H 8.840907 10.899183 5.825713 3.483120 10.017867 39 H 7.088725 9.347378 4.861809 3.484106 8.220995 40 H 5.505136 7.690790 2.492030 5.632028 6.768399 41 H 3.954673 4.918590 4.919573 10.749648 4.542481 42 H 6.462282 5.754303 8.247161 14.916725 6.339129 43 H 6.035831 5.192050 7.413523 14.629949 6.057752 44 H 3.283720 3.899770 3.763658 10.633849 4.107066 45 H 2.618283 4.195339 2.695615 8.930951 3.814375 46 H 5.622659 7.074594 2.924673 9.531977 6.711086 47 H 6.652014 7.841443 3.442845 10.486282 7.718283 48 H 5.880070 6.795567 4.132837 11.228187 6.761241 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439166 1.547847 0.000000 14 C 4.696057 2.528904 1.560222 0.000000 15 C 5.866770 3.896899 2.549976 1.529058 0.000000 16 C 5.365715 2.892101 2.503824 1.499645 2.477762 17 C 7.054253 4.644503 4.772264 3.903892 4.682957 18 C 6.703038 4.263513 4.238444 3.656525 4.326038 19 C 10.730352 8.836010 8.881282 8.881461 9.192131 20 C 7.544388 5.242682 5.249883 4.912729 5.438210 21 C 8.531238 6.309907 6.508885 6.131035 6.725173 22 C 9.485343 7.381084 7.567877 7.321315 7.829445 23 C 9.563951 7.548653 7.585123 7.508340 7.869326 24 C 8.698360 6.686861 6.541520 6.558263 6.809028 25 C 7.652570 5.486690 5.287325 5.200096 5.508831 26 C 3.289515 2.527678 1.516853 2.516186 3.004278 27 C 4.022411 3.635817 2.525820 3.555065 3.568027 28 C 4.602947 4.770994 3.793498 4.696201 4.572142 29 C 4.614749 5.106149 4.334252 5.072557 5.081152 30 C 3.982061 4.384029 3.832056 4.406773 4.702417 31 C 3.266273 3.081948 2.546910 3.134034 3.707944 32 H 3.123128 4.454047 5.119058 6.635894 7.563718 33 H 1.077243 2.824390 3.702188 4.709050 5.898025 34 H 4.704335 2.636348 1.919525 2.479706 3.009583 35 H 4.634527 2.753614 2.157486 1.089612 2.153875 36 H 7.918902 5.584715 5.822012 4.936899 5.688629 37 H 8.707423 6.489344 6.815444 6.306800 7.009189 38 H 10.311631 8.253835 8.534824 8.253659 8.805338 39 H 9.001789 7.131145 6.870168 7.025389 7.144805 40 H 7.110120 4.980026 4.552569 4.566418 4.737508 41 H 4.530854 3.894654 2.722372 3.780402 3.654379 42 H 5.438133 6.153151 5.413603 6.115847 6.037409 43 H 4.437518 5.042202 4.676269 5.095359 5.453643 44 H 2.639335 1.086296 2.183238 2.663894 4.134569 45 H 3.272495 1.087351 2.157227 2.846413 4.213054 46 H 6.183507 4.174979 2.772044 2.157853 1.088361 47 H 6.752565 4.686185 3.498522 2.163478 1.088354 48 H 5.818320 4.236233 2.805394 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715940 6.598199 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714136 3.015061 2.496367 3.708436 1.398893 22 C 5.964672 4.392389 3.763910 2.446757 2.417182 23 C 6.305755 5.195478 4.257333 1.427018 2.791368 24 C 5.521170 4.938338 3.753446 2.446555 2.417678 25 C 4.140534 3.761286 2.479084 3.709156 1.398278 26 C 3.835225 6.192016 5.722830 10.258402 6.734904 27 C 4.828151 7.187977 6.530394 10.534598 7.363236 28 C 6.071600 8.466956 7.874994 11.877492 8.739433 29 C 6.522905 8.911626 8.507898 12.899061 9.517992 30 C 5.829130 8.135025 7.910538 12.682443 9.047151 31 C 4.500065 6.781972 6.560210 11.426549 7.714734 32 H 7.059082 8.501054 7.732382 10.104212 8.038257 33 H 5.474206 7.182834 7.017732 11.440518 8.010860 34 H 2.470608 4.214453 3.203806 7.088411 3.803000 35 H 2.117625 4.259868 4.326762 9.774129 5.691203 36 H 3.478433 1.076107 2.207416 6.598727 2.934284 37 H 4.825376 2.718521 2.721963 4.570572 2.155799 38 H 6.851484 5.050290 4.634634 2.667511 3.396655 39 H 6.157527 5.876035 4.619403 2.667716 3.397221 40 H 3.756287 4.032604 2.677011 4.580308 2.144386 41 H 4.848021 7.102754 6.268856 9.801709 6.920722 42 H 7.580101 9.971388 9.579908 13.921388 10.586450 43 H 6.474546 8.684551 8.601584 13.555192 9.809009 44 H 3.044652 4.662582 4.599629 9.535501 5.744053 45 H 2.631688 3.929782 3.455140 7.854388 4.314493 46 H 2.745166 4.782459 4.140542 8.473164 5.014459 47 H 2.699099 4.526518 4.395806 9.382173 5.560857 48 H 3.427872 5.713627 5.375000 10.150588 6.475086 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015566 9.053936 8.999723 7.885245 6.674629 27 C 8.706752 9.619121 9.369612 8.139324 7.047016 28 C 10.083737 11.000608 10.733170 9.484540 8.413110 29 C 10.820434 11.834061 11.694414 10.505344 9.356618 30 C 10.279609 11.387090 11.407790 10.316692 9.085832 31 C 8.923610 10.050476 10.126586 9.085125 7.826127 32 H 8.965341 9.529009 9.243448 8.345550 7.704764 33 H 8.978259 10.028602 10.214826 9.380493 8.252738 34 H 5.149418 6.027774 5.844303 4.703566 3.518120 35 H 6.802449 8.064190 8.377853 7.511512 6.139678 36 H 2.909867 4.235156 5.267307 5.289007 4.294266 37 H 1.080595 2.125993 3.378670 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399719 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286573 9.087278 8.705631 7.418924 6.424043 42 H 11.894998 12.899965 12.734555 11.526077 10.397063 43 H 10.990444 12.148138 12.253609 11.212476 9.951780 44 H 6.707928 7.877691 8.206713 7.445630 6.197796 45 H 5.310366 6.355923 6.568151 5.796763 4.630983 46 H 6.362817 7.338534 7.212669 6.061725 4.842019 47 H 6.749253 7.894681 8.044695 7.085037 5.784462 48 H 7.780742 8.868367 8.852781 7.736742 6.467196 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390002 2.373276 2.711019 2.385951 1.380404 32 H 5.139027 5.138061 5.713487 6.260367 6.255909 33 H 3.393452 4.306839 4.736422 4.447871 3.557562 34 H 3.181755 3.591553 4.973209 5.854979 5.614919 35 H 2.709641 3.938199 4.876655 4.949767 4.038842 36 H 7.235001 8.256656 9.528900 9.938489 9.113455 37 H 8.326208 9.154280 10.513630 11.135707 10.472679 38 H 10.034538 10.646552 12.028947 12.830336 12.335225 39 H 8.101297 8.173121 9.470030 10.584977 10.536367 40 H 5.845860 6.097964 7.446171 8.444960 8.270385 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898798 4.197545 5.176107 5.236882 4.263341 45 H 3.443766 4.433338 5.668863 6.124764 5.451777 46 H 3.360040 3.611770 4.716667 5.485276 5.324352 47 H 3.995973 4.611116 5.522662 5.913017 5.448153 48 H 2.664149 3.038911 3.795328 4.214934 3.949901 31 32 33 34 35 31 C 0.000000 32 H 5.718154 0.000000 33 H 2.931718 4.152732 0.000000 34 H 4.416221 5.387796 5.245912 0.000000 35 H 2.804193 7.004719 4.399327 3.488920 0.000000 36 H 7.763601 9.348443 8.016968 5.250818 5.199751 37 H 9.098598 9.414059 9.050788 5.696946 6.828778 38 H 10.984065 10.350240 10.832973 7.057769 8.936616 39 H 9.377549 8.349938 9.752989 4.964090 8.038099 40 H 7.067435 7.169666 7.724806 2.691300 5.585028 41 H 3.358316 5.064823 5.006080 3.154310 4.414029 42 H 3.376734 6.944009 5.221633 6.904317 5.947110 43 H 2.129375 6.934672 3.784786 6.532455 4.530395 44 H 2.971872 5.153341 2.541457 3.533678 2.451235 45 H 4.131009 4.682111 3.705327 2.395313 3.255528 46 H 4.353267 7.438466 6.391716 2.553107 3.054028 47 H 4.500957 8.579767 6.691609 3.837544 2.508619 48 H 3.199578 7.595495 5.774709 3.652762 2.478189 36 37 38 39 40 36 H 0.000000 37 H 2.263696 0.000000 38 H 4.686247 2.449370 0.000000 39 H 6.303976 4.943485 4.291451 0.000000 40 H 4.768683 4.285771 4.942301 2.466037 0.000000 41 H 8.176008 8.844882 10.138408 7.348746 5.422997 42 H 10.993691 12.213713 13.901013 11.567000 9.466482 43 H 9.610218 11.098944 13.062591 11.485908 9.182581 44 H 5.522614 6.719339 8.685099 7.983276 5.777337 45 H 4.826423 5.502911 7.206479 6.318622 4.272373 46 H 5.800075 6.802262 8.358615 6.287293 3.970771 47 H 5.429686 6.936712 8.818383 7.499626 5.132933 48 H 6.718211 8.072455 9.857073 7.990521 5.625099 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657502 6.246347 4.715465 0.000000 45 H 4.478289 7.181647 6.118511 1.767101 0.000000 46 H 3.371588 6.436948 6.187930 4.651610 4.331817 47 H 4.720297 6.816466 6.074751 4.766779 4.906350 48 H 3.315864 5.104035 4.705314 4.427655 4.776920 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389120 0.0704132 0.0657428 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6404990490 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6006472098 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= 0.000009 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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 230. Iteration 1 A*A^-1 deviation from orthogonality is 3.62D-15 for 1362 9. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 230. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3188 385. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 A.U. after 4 cycles NFock= 4 Conv=0.17D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000130 0.000005709 0.000002231 2 9 0.000002880 0.000004285 0.000001996 3 9 -0.000002715 -0.000002399 -0.000001262 4 8 -0.000001053 -0.000001308 -0.000000661 5 7 0.000004686 -0.000001350 0.000000083 6 7 0.000004472 -0.000003499 -0.000000644 7 7 0.000007444 -0.000002900 0.000000022 8 7 -0.000001455 0.000001289 0.000000261 9 7 -0.000003633 -0.000007419 -0.000003314 10 6 0.000006255 -0.000004833 -0.000001406 11 6 0.000006445 -0.000001068 0.000000314 12 6 0.000003142 0.000000581 0.000000611 13 6 0.000000212 0.000000807 0.000000341 14 6 -0.000001139 0.000003152 0.000001078 15 6 -0.000003980 0.000003428 0.000000832 16 6 -0.000000827 0.000003113 0.000001117 17 6 -0.000000360 0.000003996 0.000001504 18 6 -0.000001092 0.000001708 0.000000469 19 6 -0.000003272 -0.000005838 -0.000002715 20 6 -0.000001616 -0.000000280 -0.000000272 21 6 -0.000000872 -0.000000008 -0.000000076 22 6 -0.000001327 -0.000001929 -0.000000917 23 6 -0.000002630 -0.000003996 -0.000001827 24 6 -0.000003429 -0.000004194 -0.000001964 25 6 -0.000002878 -0.000002409 -0.000001293 26 6 0.000000168 0.000000818 0.000000380 27 6 -0.000001234 -0.000000863 -0.000000486 28 6 -0.000001343 -0.000000728 -0.000000428 29 6 -0.000000051 0.000001034 0.000000374 30 6 0.000001359 0.000002748 0.000001216 31 6 0.000001410 0.000002647 0.000001186 32 1 0.000006537 -0.000006651 -0.000001755 33 1 0.000006778 0.000000901 0.000001164 34 1 -0.000001365 -0.000001186 -0.000000641 35 1 -0.000000142 0.000004693 0.000001787 36 1 0.000000118 0.000004803 0.000001866 37 1 0.000000151 0.000001546 0.000000610 38 1 -0.000000805 -0.000001714 -0.000000758 39 1 -0.000004423 -0.000005801 -0.000002784 40 1 -0.000003501 -0.000002496 -0.000001393 41 1 -0.000002281 -0.000002244 -0.000001143 42 1 -0.000000172 0.000001060 0.000000385 43 1 0.000002416 0.000004144 0.000001900 44 1 0.000004050 0.000002350 0.000001411 45 1 0.000003124 0.000000050 0.000000406 46 1 -0.000005014 0.000001745 0.000000074 47 1 -0.000004972 0.000005021 0.000001306 48 1 -0.000004196 0.000003484 0.000000814 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007444 RMS 0.000002782 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 0.000000031 Search for a local minimum. Step number 264 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 264 DE= 4.55D-12 DEPred=-1.30D-11 R=-3.51D-01 Trust test=-3.51D-01 RLast= 2.85D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 0 -1 0 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-1.95424239D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18302829D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000657 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 0.00000 0.00000 -0.00000 -0.00000 3.27146 R2 3.23498 -0.00000 0.00000 -0.00000 -0.00000 3.23498 R3 2.56207 0.00000 0.00000 -0.00000 -0.00000 2.56207 R4 2.53989 0.00000 0.00000 0.00000 0.00000 2.53989 R5 2.65512 -0.00000 0.00000 0.00000 0.00000 2.65512 R6 1.83791 -0.00000 0.00000 0.00000 0.00000 1.83791 R7 2.54863 -0.00000 0.00000 0.00000 0.00000 2.54863 R8 2.53712 0.00000 0.00000 -0.00000 -0.00000 2.53712 R9 2.72579 -0.00000 0.00000 -0.00000 -0.00000 2.72579 R10 2.49241 0.00000 0.00000 0.00000 0.00000 2.49241 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49187 0.00000 0.00000 0.00000 0.00000 2.49187 R13 2.45953 -0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19096 -0.00000 0.00000 -0.00000 -0.00000 2.19096 R16 2.03606 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2.64236 R35 2.60987 0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R38 2.04119 0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64087 -0.00000 0.00000 -0.00000 -0.00000 2.64087 R40 2.61221 0.00000 0.00000 0.00000 0.00000 2.61221 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62874 0.00000 0.00000 0.00000 0.00000 2.62874 R44 2.62672 0.00000 0.00000 0.00000 0.00000 2.62672 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85433 -0.00000 0.00000 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3.13376 D102 -0.00917 -0.00000 0.00000 -0.00000 -0.00000 -0.00917 D103 -0.00150 -0.00000 0.00000 0.00000 0.00000 -0.00150 D104 3.13875 0.00000 0.00000 0.00000 0.00000 3.13876 D105 0.02865 0.00000 0.00000 0.00000 0.00000 0.02865 D106 -3.13394 0.00000 0.00000 0.00000 0.00000 -3.13394 D107 -3.11940 0.00000 0.00000 -0.00000 -0.00000 -3.11940 D108 0.00120 0.00000 0.00000 -0.00000 -0.00000 0.00120 D109 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D110 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D111 0.00109 0.00000 0.00000 -0.00000 -0.00000 0.00109 D112 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D113 -3.13827 -0.00000 0.00000 -0.00000 -0.00000 -3.13827 D114 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D115 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D117 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D118 3.13423 -0.00000 0.00000 0.00000 0.00000 3.13423 D119 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D120 -0.00298 -0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12265 0.00000 0.00000 0.00000 0.00000 3.12265 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 0.00000 0.00000 -0.01617 D124 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.316922D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902570 8.103142 6.706891 2 9 0 -1.698133 11.030778 3.033321 3 9 0 2.321042 9.169912 -0.074341 4 8 0 1.177342 8.315338 4.492184 5 7 0 1.079679 11.286614 4.980817 6 7 0 2.365400 11.070304 5.325867 7 7 0 2.158772 13.024913 4.211948 8 7 0 -0.480472 7.326293 6.511772 9 7 0 3.576959 4.014972 12.028678 10 6 0 2.968355 12.140013 4.844470 11 6 0 0.977442 12.448235 4.315447 12 6 0 0.046917 10.313780 5.240814 13 6 0 0.063490 9.133607 4.239442 14 6 0 -1.258093 8.319207 4.395840 15 6 0 -1.262411 7.089523 3.487063 16 6 0 -1.427848 7.895336 5.824284 17 6 0 -2.170519 7.374853 8.072258 18 6 0 -0.877186 7.027852 7.795471 19 6 0 2.820681 4.525140 11.313136 20 6 0 0.069112 6.385340 8.712505 21 6 0 -0.209305 6.270895 10.078626 22 6 0 0.686413 5.659981 10.934117 23 6 0 1.889788 5.153213 10.432602 24 6 0 2.181296 5.264738 9.070412 25 6 0 1.275654 5.875394 8.223227 26 6 0 0.192687 9.629689 2.811837 27 6 0 1.221288 9.171728 1.994933 28 6 0 1.317603 9.628083 0.693554 29 6 0 0.423881 10.533472 0.153339 30 6 0 -0.604500 11.000361 0.960162 31 6 0 -0.698084 10.542390 2.259016 32 1 0 4.029022 12.289379 4.960850 33 1 0 0.037757 12.824086 3.946417 34 1 0 0.992099 7.854243 5.328242 35 1 0 -2.085126 8.974996 4.125268 36 1 0 -2.727356 7.232204 8.981978 37 1 0 -1.127455 6.672806 10.482550 38 1 0 0.464587 5.578179 11.988074 39 1 0 3.110561 4.872104 8.684012 40 1 0 1.494810 5.956512 7.169170 41 1 0 1.937704 8.464921 2.381622 42 1 0 0.534343 10.864933 -0.868191 43 1 0 -1.329097 11.713542 0.596348 44 1 0 -0.907552 10.831505 5.209364 45 1 0 0.199099 9.920989 6.243255 46 1 0 -0.411942 6.452177 3.721630 47 1 0 -2.177902 6.517993 3.627584 48 1 0 -1.197593 7.387349 2.442090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849417 0.000000 3 F 8.626079 5.410560 0.000000 4 O 4.647110 4.215477 4.784506 0.000000 5 N 5.382577 3.402121 5.619256 3.012769 0.000000 6 N 6.201838 4.665794 5.725007 3.113896 1.348677 7 N 7.487707 4.499050 5.767117 4.818904 2.185701 8 N 2.551103 5.225469 7.390825 2.793795 4.523497 9 N 9.328389 12.568396 13.214908 9.002781 10.430030 10 C 7.364285 5.127063 5.782319 4.237920 2.077012 11 C 6.297089 3.288119 5.641179 4.141501 1.342585 12 C 3.966835 2.903844 5.893297 2.414969 1.442428 13 C 3.993455 2.856099 4.868940 1.405029 2.493534 14 C 2.844635 3.066384 5.789337 2.437343 3.822680 15 C 3.752977 3.991144 5.463768 2.909517 5.033117 16 C 1.731180 4.206367 7.104400 2.955995 4.301150 17 C 1.711879 6.243382 9.474357 4.990953 5.951694 18 C 2.538391 6.274985 8.760766 4.097610 5.467051 19 C 8.171609 11.458549 12.308460 7.974432 9.425862 20 C 3.975452 7.546945 9.488608 4.771182 6.242533 21 C 4.688219 8.631884 10.857702 6.108263 7.266812 22 C 6.059643 9.846527 11.669524 6.985015 8.200941 23 C 6.749051 10.107834 11.256807 6.767214 8.246019 24 C 6.283984 9.205631 9.944668 5.592339 7.362155 25 C 4.971890 7.896614 8.988677 4.459112 6.311333 26 C 5.204076 2.363748 3.615427 2.349602 2.869953 27 C 6.352215 3.613493 2.343365 2.640378 3.661734 28 C 7.503035 4.066538 1.344051 4.021512 4.603038 29 C 7.740855 3.611725 2.347415 4.930862 4.929690 30 C 6.833732 2.344130 3.602713 4.781159 4.368531 31 C 5.531120 1.355791 4.055043 3.669335 3.335043 32 H 8.283732 6.172499 6.164529 4.913729 3.115215 33 H 6.209111 2.657633 5.893460 4.682448 2.125889 34 H 4.138970 4.753355 5.717078 0.972583 3.451021 35 H 2.844842 2.359735 6.090076 3.348652 4.011425 36 H 2.442387 7.132671 10.547889 6.047983 6.851353 37 H 4.410498 8.649196 11.383129 6.625291 7.511839 38 H 6.753079 10.704943 12.721983 8.011769 9.059041 39 H 7.106782 9.642775 9.787913 5.758873 7.680108 40 H 4.915147 7.283427 7.967249 3.582053 5.776781 41 H 6.501314 4.497515 2.583741 2.248332 3.931154 42 H 8.764801 4.498138 2.587584 5.970552 5.889491 43 H 7.269769 2.557575 4.499266 5.745220 5.020761 44 H 3.696844 2.323766 6.411104 3.345478 2.051449 45 H 3.624897 3.890347 6.706622 2.569304 2.057693 46 H 4.223825 4.805376 5.409684 2.567283 5.213661 47 H 3.538357 4.576959 6.401361 3.903286 5.931510 48 H 4.648423 3.724872 4.678755 3.271753 5.180287 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850049 6.687979 0.000000 9 N 9.806797 12.012142 7.606829 0.000000 10 C 1.318929 1.355934 6.151926 10.862758 0.000000 11 C 2.201379 1.318640 5.760524 11.720552 2.082932 12 C 2.440272 3.587302 3.289157 9.910160 3.467998 13 C 3.198422 4.419640 2.953940 9.960778 4.224070 14 C 4.643619 5.818287 2.463278 10.008216 5.715128 15 C 5.691120 6.889036 3.133106 10.287446 6.726767 16 C 4.971678 6.463438 1.301527 8.865654 6.189016 17 C 6.463249 8.097403 2.300812 7.744389 7.715788 18 C 5.740621 7.617310 1.376348 6.843749 7.044911 19 C 8.882221 11.095546 6.465073 1.159408 9.992584 20 C 6.220221 8.288885 2.455740 5.377792 7.515554 21 C 7.228565 9.254321 3.729591 4.819511 8.481772 22 C 7.971390 10.079565 4.867788 3.501339 9.180516 23 C 7.830512 10.036561 5.070830 2.586426 9.011431 24 C 6.910869 9.155626 4.228671 3.501590 8.108480 25 C 6.047259 8.245355 2.849240 4.820646 7.316193 26 C 3.621658 4.165735 4.410022 11.310548 4.258833 27 C 4.001088 4.543244 5.167538 11.524641 4.470214 28 C 4.963487 4.962370 6.510220 12.848998 5.124927 29 C 5.550922 5.068475 7.178685 13.908862 5.573333 30 C 5.280585 4.723197 6.658417 13.740171 5.399254 31 C 4.366830 4.258931 5.336344 12.503178 4.762326 32 H 2.094521 2.144691 6.882813 10.891481 1.077437 33 H 3.224369 2.146985 6.088952 12.467934 3.140519 34 H 3.497001 5.416924 1.961616 8.143546 4.744201 35 H 5.063491 5.866857 3.314897 10.914437 6.006018 36 H 7.350805 8.954491 3.340548 7.705670 8.581765 37 H 7.624264 9.511519 4.075870 5.620152 8.857423 38 H 8.840902 10.899186 5.825713 3.483120 10.017864 39 H 7.088730 9.347382 4.861809 3.484106 8.220998 40 H 5.505140 7.690793 2.492029 5.632028 6.768400 41 H 3.954684 4.918586 4.919571 10.749646 4.542484 42 H 6.462298 5.754311 8.247161 14.916726 6.339143 43 H 6.035844 5.192060 7.413525 14.629953 6.057765 44 H 3.283719 3.899772 3.763665 10.633861 4.107066 45 H 2.618280 4.195339 2.695619 8.930962 3.814373 46 H 5.622660 7.074591 2.924665 9.531964 6.711084 47 H 6.652015 7.841443 3.442841 10.486273 7.718282 48 H 5.880073 6.795566 4.132832 11.228177 6.761240 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439162 1.547847 0.000000 14 C 4.696057 2.528904 1.560222 0.000000 15 C 5.866767 3.896899 2.549975 1.529057 0.000000 16 C 5.365715 2.892101 2.503824 1.499645 2.477762 17 C 7.054253 4.644501 4.772263 3.903892 4.682957 18 C 6.703041 4.263515 4.238445 3.656525 4.326035 19 C 10.730360 8.836019 8.881285 8.881460 9.192123 20 C 7.544394 5.242688 5.249885 4.912729 5.438204 21 C 8.531244 6.309913 6.508887 6.131035 6.725168 22 C 9.485351 7.381091 7.567879 7.321315 7.829440 23 C 9.563959 7.548662 7.585126 7.508340 7.869318 24 C 8.698367 6.686869 6.541523 6.558262 6.809019 25 C 7.652576 5.486698 5.287329 5.200095 5.508823 26 C 3.289511 2.527679 1.516853 2.516186 3.004278 27 C 4.022404 3.635818 2.525820 3.555064 3.568024 28 C 4.602942 4.770995 3.793498 4.696200 4.572139 29 C 4.614747 5.106150 4.334252 5.072556 5.081150 30 C 3.982061 4.384030 3.832056 4.406774 4.702418 31 C 3.266273 3.081949 2.546910 3.134034 3.707945 32 H 3.123128 4.454047 5.119059 6.635894 7.563718 33 H 1.077244 2.824390 3.702183 4.709050 5.898022 34 H 4.704331 2.636350 1.919525 2.479704 3.009577 35 H 4.634531 2.753615 2.157486 1.089612 2.153875 36 H 7.918903 5.584713 5.822011 4.936899 5.688630 37 H 8.707429 6.489348 6.815445 6.306801 7.009187 38 H 10.311639 8.253841 8.534826 8.253659 8.805332 39 H 9.001795 7.131155 6.870171 7.025388 7.144796 40 H 7.110124 4.980034 4.552573 4.566417 4.737499 41 H 4.530846 3.894654 2.722372 3.780400 3.654375 42 H 5.438132 6.153153 5.413603 6.115846 6.037407 43 H 4.437520 5.042203 4.676269 5.095359 5.453644 44 H 2.639338 1.086296 2.183238 2.663896 4.134571 45 H 3.272497 1.087351 2.157227 2.846412 4.213052 46 H 6.183503 4.174979 2.772045 2.157853 1.088361 47 H 6.752564 4.686185 3.498521 2.163478 1.088354 48 H 5.818317 4.236232 2.805392 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715940 6.598199 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714137 3.015061 2.496367 3.708436 1.398893 22 C 5.964672 4.392389 3.763910 2.446757 2.417182 23 C 6.305755 5.195479 4.257333 1.427017 2.791368 24 C 5.521170 4.938339 3.753447 2.446555 2.417678 25 C 4.140534 3.761287 2.479084 3.709155 1.398279 26 C 3.835225 6.192016 5.722830 10.258405 6.734905 27 C 4.828150 7.187976 6.530393 10.534598 7.363236 28 C 6.071598 8.466954 7.874993 11.877491 8.739433 29 C 6.522905 8.911626 8.507898 12.899062 9.517993 30 C 5.829130 8.135025 7.910539 12.682446 9.047153 31 C 4.500065 6.781972 6.560212 11.426552 7.714737 32 H 7.059077 8.501044 7.732375 10.104209 8.038251 33 H 5.474209 7.182840 7.017739 11.440530 8.010869 34 H 2.470606 4.214451 3.203805 7.088413 3.803001 35 H 2.117625 4.259869 4.326763 9.774130 5.691204 36 H 3.478433 1.076107 2.207416 6.598728 2.934284 37 H 4.825376 2.718521 2.721964 4.570572 2.155799 38 H 6.851485 5.050291 4.634634 2.667511 3.396655 39 H 6.157527 5.876036 4.619403 2.667716 3.397221 40 H 3.756287 4.032604 2.677011 4.580307 2.144386 41 H 4.848019 7.102752 6.268854 9.801707 6.920720 42 H 7.580100 9.971387 9.579908 13.921388 10.586450 43 H 6.474547 8.684552 8.601585 13.555196 9.809012 44 H 3.044655 4.662584 4.599635 9.535513 5.744062 45 H 2.631685 3.929777 3.455141 7.854398 4.314499 46 H 2.745164 4.782456 4.140535 8.473151 5.014450 47 H 2.699100 4.526521 4.395804 9.382165 5.560853 48 H 3.427872 5.713627 5.374996 10.150578 6.475081 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421629 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015567 9.053937 8.999725 7.885247 6.674630 27 C 8.706752 9.619120 9.369611 8.139323 7.047015 28 C 10.083736 11.000608 10.733169 9.484539 8.413109 29 C 10.820435 11.834062 11.694415 10.505344 9.356619 30 C 10.279611 11.387093 11.407792 10.316694 9.085834 31 C 8.923613 10.050479 10.126590 9.085128 7.826130 32 H 8.965333 9.529002 9.243444 8.345548 7.704761 33 H 8.978270 10.028615 10.214837 9.380502 8.252746 34 H 5.149419 6.027775 5.844305 4.703569 3.518122 35 H 6.802451 8.064192 8.377854 7.511513 6.139679 36 H 2.909868 4.235156 5.267307 5.289008 4.294267 37 H 1.080595 2.125993 3.378670 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399719 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286571 9.087276 8.705630 7.418923 6.424041 42 H 11.894999 12.899966 12.734555 11.526077 10.397063 43 H 10.990447 12.148142 12.253613 11.212479 9.951783 44 H 6.707937 7.877702 8.206725 7.445641 6.197806 45 H 5.310372 6.355930 6.568161 5.796774 4.630993 46 H 6.362808 7.338524 7.212657 6.061712 4.842007 47 H 6.749250 7.894676 8.044688 7.085028 5.784455 48 H 7.780737 8.868360 8.852773 7.736732 6.467187 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390003 2.373276 2.711019 2.385951 1.380404 32 H 5.139035 5.138071 5.713502 6.260385 6.255925 33 H 3.393442 4.306826 4.736408 4.447859 3.557553 34 H 3.181755 3.591552 4.973208 5.854978 5.614918 35 H 2.709641 3.938198 4.876654 4.949766 4.038843 36 H 7.235000 8.256655 9.528899 9.938488 9.113455 37 H 8.326210 9.154280 10.513630 11.135708 10.472682 38 H 10.034540 10.646552 12.028946 12.830338 12.335228 39 H 8.101299 8.173120 9.470029 10.584976 10.536368 40 H 5.845862 6.097963 7.446169 8.444960 8.270386 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898797 4.197545 5.176107 5.236881 4.263340 45 H 3.443767 4.433340 5.668865 6.124765 5.451778 46 H 3.360042 3.611770 4.716667 5.485278 5.324355 47 H 3.995971 4.611112 5.522658 5.913014 5.448152 48 H 2.664147 3.038905 3.795323 4.214932 3.949902 31 32 33 34 35 31 C 0.000000 32 H 5.718165 0.000000 33 H 2.931710 4.152732 0.000000 34 H 4.416220 5.387793 5.245908 0.000000 35 H 2.804194 7.004723 4.399331 3.488919 0.000000 36 H 7.763601 9.348430 8.016974 5.250816 5.199752 37 H 9.098601 9.414049 9.050801 5.696946 6.828781 38 H 10.984069 10.350232 10.832987 7.057769 8.936618 39 H 9.377552 8.349939 9.752997 4.964093 8.038099 40 H 7.067437 7.169666 7.724811 2.691304 5.585028 41 H 3.358316 5.064830 5.006066 3.154309 4.414028 42 H 3.376734 6.944029 5.221621 6.904316 5.947109 43 H 2.129375 6.934689 3.784780 6.532454 4.530395 44 H 2.971871 5.153341 2.541461 3.533681 2.451238 45 H 4.131009 4.682109 3.705330 2.395316 3.255527 46 H 4.353270 7.438465 6.391712 2.553100 3.054028 47 H 4.500957 8.579767 6.691607 3.837539 2.508618 48 H 3.199579 7.595496 5.774704 3.652755 2.478190 36 37 38 39 40 36 H 0.000000 37 H 2.263697 0.000000 38 H 4.686247 2.449370 0.000000 39 H 6.303977 4.943485 4.291451 0.000000 40 H 4.768684 4.285772 4.942301 2.466037 0.000000 41 H 8.176006 8.844880 10.138406 7.348744 5.422996 42 H 10.993691 12.213714 13.901014 11.566999 9.466481 43 H 9.610219 11.098948 13.062596 11.485910 9.182583 44 H 5.522615 6.719347 8.685109 7.983287 5.777347 45 H 4.826418 5.502913 7.206485 6.318634 4.272383 46 H 5.800073 6.802255 8.358605 6.287280 3.970758 47 H 5.429690 6.936711 8.818378 7.499617 5.132924 48 H 6.718213 8.072453 9.857067 7.990509 5.625089 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517424 0.000000 44 H 4.657502 6.246347 4.715464 0.000000 45 H 4.478291 7.181649 6.118512 1.767101 0.000000 46 H 3.371586 6.436950 6.187933 4.651612 4.331814 47 H 4.720293 6.816462 6.074750 4.766781 4.906348 48 H 3.315857 5.104033 4.705316 4.427656 4.776917 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389120 0.0704132 0.0657428 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6403492438 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6004974070 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= -0.000012 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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1665. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1362 9. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1665. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3087 783. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 A.U. after 2 cycles NFock= 2 Conv=0.68D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000104 0.000005645 0.000002184 2 9 0.000002907 0.000004265 0.000002002 3 9 -0.000002728 -0.000002385 -0.000001253 4 8 -0.000001091 -0.000001311 -0.000000586 5 7 0.000004828 -0.000001319 0.000000203 6 7 0.000004459 -0.000003859 -0.000001255 7 7 0.000007590 -0.000003238 -0.000000631 8 7 -0.000001531 0.000001301 0.000000194 9 7 -0.000003682 -0.000007391 -0.000003343 10 6 0.000006125 -0.000004392 -0.000000609 11 6 0.000006247 -0.000000893 0.000000717 12 6 0.000003172 0.000000664 0.000000572 13 6 0.000000254 0.000000821 0.000000291 14 6 -0.000001130 0.000003191 0.000001106 15 6 -0.000003995 0.000003351 0.000000826 16 6 -0.000000815 0.000003056 0.000001155 17 6 -0.000000340 0.000003997 0.000001544 18 6 -0.000001062 0.000001746 0.000000423 19 6 -0.000003092 -0.000005950 -0.000002569 20 6 -0.000001588 -0.000000265 -0.000000266 21 6 -0.000000899 -0.000000046 -0.000000076 22 6 -0.000001388 -0.000001869 -0.000000891 23 6 -0.000002704 -0.000003946 -0.000001884 24 6 -0.000003443 -0.000004201 -0.000002057 25 6 -0.000002882 -0.000002357 -0.000001299 26 6 0.000000139 0.000000882 0.000000349 27 6 -0.000001293 -0.000000826 -0.000000463 28 6 -0.000001310 -0.000000749 -0.000000462 29 6 -0.000000066 0.000001052 0.000000387 30 6 0.000001365 0.000002740 0.000001225 31 6 0.000001468 0.000002563 0.000001208 32 1 0.000006549 -0.000006673 -0.000001778 33 1 0.000006775 0.000000910 0.000001172 34 1 -0.000001262 -0.000001205 -0.000000607 35 1 -0.000000125 0.000004723 0.000001817 36 1 0.000000114 0.000004808 0.000001885 37 1 0.000000145 0.000001559 0.000000609 38 1 -0.000000797 -0.000001709 -0.000000750 39 1 -0.000004413 -0.000005821 -0.000002787 40 1 -0.000003513 -0.000002510 -0.000001400 41 1 -0.000002275 -0.000002249 -0.000001149 42 1 -0.000000169 0.000001068 0.000000385 43 1 0.000002416 0.000004157 0.000001891 44 1 0.000004072 0.000002303 0.000001408 45 1 0.000003116 0.000000088 0.000000380 46 1 -0.000005062 0.000001771 0.000000043 47 1 -0.000004977 0.000005013 0.000001314 48 1 -0.000004213 0.000003488 0.000000826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007590 RMS 0.000002783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000246 RMS 0.000000040 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= 4.50D-11 DEPred=-3.32D-12 R=-1.36D+01 Trust test=-1.36D+01 RLast= 3.46D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 0 -1 0 0 ITU= -1 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-3.64209376D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18302826D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001600 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 0.00000 0.00000 0.00000 0.00000 3.27146 R2 3.23498 -0.00000 0.00000 -0.00000 -0.00000 3.23498 R3 2.56207 -0.00000 0.00000 -0.00000 -0.00000 2.56207 R4 2.53989 -0.00000 0.00000 0.00000 0.00000 2.53989 R5 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R6 1.83791 0.00000 0.00000 -0.00000 -0.00000 1.83791 R7 2.54863 -0.00000 0.00000 -0.00000 -0.00000 2.54863 R8 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R9 2.72579 -0.00000 0.00000 0.00000 0.00000 2.72579 R10 2.49241 0.00000 0.00000 0.00000 0.00000 2.49241 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49187 0.00000 0.00000 0.00000 0.00000 2.49187 R13 2.45953 -0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60092 0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19096 -0.00000 0.00000 -0.00000 -0.00000 2.19096 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92501 -0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05480 -0.00000 0.00000 -0.00000 -0.00000 2.05480 R21 2.94839 0.00000 0.00000 0.00000 0.00000 2.94839 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 -0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05907 -0.00000 0.00000 0.00000 0.00000 2.05907 R26 2.05670 -0.00000 0.00000 -0.00000 -0.00000 2.05670 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58397 0.00000 0.00000 0.00000 0.00000 2.58397 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69667 0.00000 0.00000 0.00000 0.00000 2.69667 R33 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R34 2.64236 0.00000 0.00000 0.00000 0.00000 2.64236 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64087 0.00000 0.00000 0.00000 0.00000 2.64087 R40 2.61221 0.00000 0.00000 -0.00000 -0.00000 2.61221 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62874 -0.00000 0.00000 -0.00000 -0.00000 2.62874 R44 2.62672 -0.00000 0.00000 -0.00000 -0.00000 2.62672 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 -0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85433 0.00000 0.00000 0.00000 0.00000 1.85433 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12737 -0.00000 0.00000 0.00000 0.00000 2.12737 A5 2.23743 -0.00000 0.00000 -0.00000 -0.00000 2.23743 A6 1.78478 0.00000 0.00000 0.00000 0.00000 1.78478 A7 1.78531 -0.00000 0.00000 -0.00000 -0.00000 1.78531 A8 1.95806 -0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01154 -0.00000 0.00000 -0.00000 -0.00000 2.01154 A10 2.12122 0.00000 0.00000 0.00000 0.00000 2.12122 A11 2.15040 0.00000 0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13894 0.00000 0.00000 0.00000 0.00000 2.13895 A14 2.21680 0.00000 0.00000 -0.00000 -0.00000 2.21680 A15 1.97138 0.00000 0.00000 0.00000 0.00000 1.97138 A16 1.87805 -0.00000 0.00000 -0.00000 -0.00000 1.87805 A17 1.88557 -0.00000 0.00000 0.00000 0.00000 1.88557 A18 1.93271 0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.89600 -0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89846 0.00000 0.00000 -0.00000 -0.00000 1.89845 A21 1.91363 -0.00000 0.00000 0.00000 0.00000 1.91363 A22 1.92781 0.00000 0.00000 -0.00000 -0.00000 1.92781 A23 1.86737 0.00000 0.00000 0.00000 0.00000 1.86737 A24 1.90082 0.00000 0.00000 0.00000 0.00000 1.90082 A25 1.93953 0.00000 0.00000 -0.00000 -0.00000 1.93953 A26 1.91474 -0.00000 0.00000 0.00000 0.00000 1.91474 A27 1.94185 0.00000 0.00000 -0.00000 -0.00000 1.94185 A28 1.91654 -0.00000 0.00000 0.00000 0.00000 1.91654 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91611 0.00000 0.00000 0.00000 0.00000 1.91611 A31 1.91165 -0.00000 0.00000 -0.00000 -0.00000 1.91165 A32 1.89729 -0.00000 0.00000 -0.00000 -0.00000 1.89729 A33 1.91840 0.00000 0.00000 0.00000 0.00000 1.91840 A34 1.92619 0.00000 0.00000 0.00000 0.00000 1.92619 A35 1.92875 -0.00000 0.00000 -0.00000 -0.00000 1.92875 A36 1.89860 -0.00000 0.00000 -0.00000 -0.00000 1.89860 A37 1.89715 -0.00000 0.00000 -0.00000 -0.00000 1.89715 A38 1.89412 -0.00000 0.00000 -0.00000 -0.00000 1.89412 A39 1.98586 0.00000 0.00000 0.00000 0.00000 1.98586 A40 2.15092 -0.00000 0.00000 -0.00000 -0.00000 2.15091 A41 2.14637 0.00000 0.00000 0.00000 0.00000 2.14637 A42 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A43 2.10526 0.00000 0.00000 0.00000 0.00000 2.10526 A44 2.24839 0.00000 0.00000 -0.00000 -0.00000 2.24839 A45 1.98930 0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08563 0.00000 0.00000 0.00000 0.00000 2.08563 A47 2.20822 -0.00000 0.00000 -0.00000 -0.00000 2.20822 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.09200 0.00000 0.00000 0.00000 0.00000 2.09200 A50 2.07558 0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 -0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09869 -0.00000 0.00000 -0.00000 -0.00000 2.09869 A53 2.07607 0.00000 0.00000 0.00000 0.00000 2.07607 A54 2.08995 -0.00000 0.00000 -0.00000 -0.00000 2.08995 A55 2.09985 -0.00000 0.00000 0.00000 0.00000 2.09985 A56 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09498 0.00000 0.00000 0.00000 0.00000 2.09498 A59 2.09444 0.00000 0.00000 0.00000 0.00000 2.09444 A60 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A61 2.09333 -0.00000 0.00000 -0.00000 -0.00000 2.09333 A62 2.10009 -0.00000 0.00000 0.00000 0.00000 2.10009 A63 2.10828 -0.00000 0.00000 -0.00000 -0.00000 2.10828 A64 2.08217 -0.00000 0.00000 0.00000 0.00000 2.08217 A65 2.09272 0.00000 0.00000 0.00000 0.00000 2.09272 A66 2.10367 0.00000 0.00000 0.00000 0.00000 2.10367 A67 2.13468 -0.00000 0.00000 -0.00000 -0.00000 2.13468 A68 2.04482 -0.00000 0.00000 0.00000 0.00000 2.04482 A69 2.08939 0.00000 0.00000 -0.00000 -0.00000 2.08939 A70 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A71 2.10338 -0.00000 0.00000 -0.00000 -0.00000 2.10338 A72 2.06839 0.00000 0.00000 0.00000 0.00000 2.06839 A73 2.07459 0.00000 0.00000 -0.00000 -0.00000 2.07459 A74 2.14020 -0.00000 0.00000 0.00000 0.00000 2.14020 A75 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 A76 2.09992 0.00000 0.00000 0.00000 0.00000 2.09992 A77 2.12063 0.00000 0.00000 0.00000 0.00000 2.12063 A78 2.07782 -0.00000 0.00000 0.00000 0.00000 2.07782 A79 2.12174 -0.00000 0.00000 0.00000 0.00000 2.12174 A80 2.08362 0.00000 0.00000 -0.00000 -0.00000 2.08362 A81 2.07383 -0.00000 0.00000 -0.00000 -0.00000 2.07383 A82 2.05767 0.00000 0.00000 0.00000 0.00000 2.05767 A83 2.15150 0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 A85 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D1 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D2 3.13292 0.00000 0.00000 0.00000 0.00000 3.13292 D3 0.00533 0.00000 0.00000 0.00000 0.00000 0.00533 D4 -3.12095 -0.00000 0.00000 -0.00000 -0.00000 -3.12095 D5 1.24345 -0.00000 0.00000 -0.00001 -0.00001 1.24344 D6 -0.85139 -0.00000 0.00000 -0.00001 -0.00001 -0.85140 D7 -2.93463 -0.00000 0.00000 -0.00001 -0.00001 -2.93464 D8 0.00645 0.00000 0.00000 0.00000 0.00000 0.00645 D9 3.07608 0.00000 0.00000 0.00000 0.00000 3.07608 D10 -0.00818 0.00000 0.00000 0.00000 0.00000 -0.00818 D11 -3.13728 -0.00000 0.00000 -0.00000 -0.00000 -3.13728 D12 -3.07202 0.00000 0.00000 0.00000 0.00000 -3.07202 D13 0.08207 -0.00000 0.00000 -0.00000 -0.00000 0.08207 D14 -1.34770 0.00000 0.00000 0.00002 0.00002 -1.34768 D15 2.79690 0.00000 0.00000 0.00002 0.00002 2.79692 D16 0.74991 0.00000 0.00000 0.00002 0.00002 0.74993 D17 1.70769 0.00000 0.00000 0.00002 0.00002 1.70771 D18 -0.43090 0.00000 0.00000 0.00002 0.00002 -0.43088 D19 -2.47789 0.00000 0.00000 0.00002 0.00002 -2.47787 D20 -0.00287 -0.00000 0.00000 -0.00001 -0.00001 -0.00287 D21 3.13049 0.00000 0.00000 0.00000 0.00000 3.13049 D22 -0.00180 0.00000 0.00000 0.00001 0.00001 -0.00180 D23 -3.13501 -0.00000 0.00000 -0.00000 -0.00000 -3.13501 D24 0.00589 -0.00000 0.00000 -0.00001 -0.00001 0.00588 D25 3.13429 -0.00000 0.00000 -0.00000 -0.00000 3.13429 D26 -0.00628 -0.00000 0.00000 -0.00000 -0.00000 -0.00628 D27 -3.13868 -0.00000 0.00000 -0.00000 -0.00000 -3.13869 D28 0.01062 0.00000 0.00000 0.00000 0.00000 0.01062 D29 -3.13840 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00150 D104 3.13876 0.00000 0.00000 -0.00000 -0.00000 3.13875 D105 0.02865 -0.00000 0.00000 -0.00000 -0.00000 0.02865 D106 -3.13394 -0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11940 0.00000 0.00000 -0.00000 -0.00000 -3.11940 D108 0.00120 -0.00000 0.00000 -0.00000 -0.00000 0.00120 D109 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D110 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D111 0.00109 -0.00000 0.00000 0.00000 0.00000 0.00109 D112 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D113 -3.13827 0.00000 0.00000 0.00000 0.00000 -3.13827 D114 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D115 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D116 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D117 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D118 3.13423 -0.00000 0.00000 0.00000 0.00000 3.13423 D119 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12265 -0.00000 0.00000 -0.00000 -0.00000 3.12265 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 0.00000 0.00000 -0.01617 D124 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-8.558388D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902575 8.103126 6.706882 2 9 0 -1.698124 11.030782 3.033335 3 9 0 2.321040 9.169922 -0.074346 4 8 0 1.177341 8.315322 4.492175 5 7 0 1.079684 11.286603 4.980817 6 7 0 2.365413 11.070286 5.325833 7 7 0 2.158763 13.024914 4.211954 8 7 0 -0.480473 7.326287 6.511768 9 7 0 3.576961 4.015000 12.028693 10 6 0 2.968358 12.140004 4.844447 11 6 0 0.977433 12.448236 4.315470 12 6 0 0.046927 10.313766 5.240818 13 6 0 0.063494 9.133598 4.239440 14 6 0 -1.258093 8.319201 4.395836 15 6 0 -1.262417 7.089520 3.487055 16 6 0 -1.427850 7.895327 5.824278 17 6 0 -2.170525 7.374839 8.072250 18 6 0 -0.877190 7.027845 7.795466 19 6 0 2.820682 4.525161 11.313147 20 6 0 0.069109 6.385339 8.712504 21 6 0 -0.209307 6.270904 10.078626 22 6 0 0.686413 5.659997 10.934121 23 6 0 1.889787 5.153227 10.432609 24 6 0 2.181295 5.264742 9.070418 25 6 0 1.275652 5.875391 8.223229 26 6 0 0.192690 9.629687 2.811838 27 6 0 1.221288 9.171728 1.994929 28 6 0 1.317603 9.628092 0.693553 29 6 0 0.423884 10.533489 0.153346 30 6 0 -0.604494 11.000376 0.960174 31 6 0 -0.698078 10.542395 2.259025 32 1 0 4.029028 12.289367 4.960805 33 1 0 0.037741 12.824095 3.946467 34 1 0 0.992101 7.854227 5.328234 35 1 0 -2.085124 8.974995 4.125266 36 1 0 -2.727363 7.232188 8.981969 37 1 0 -1.127457 6.672818 10.482547 38 1 0 0.464587 5.578202 11.988079 39 1 0 3.110560 4.872106 8.684020 40 1 0 1.494807 5.956503 7.169171 41 1 0 1.937701 8.464915 2.381612 42 1 0 0.534346 10.864957 -0.868181 43 1 0 -1.329089 11.713562 0.596366 44 1 0 -0.907543 10.831489 5.209379 45 1 0 0.199118 9.920969 6.243256 46 1 0 -0.411952 6.452170 3.721621 47 1 0 -2.177911 6.517995 3.627572 48 1 0 -1.197596 7.387350 2.442082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849414 0.000000 3 F 8.626080 5.410560 0.000000 4 O 4.647115 4.215476 4.784507 0.000000 5 N 5.382585 3.402109 5.619250 3.012776 0.000000 6 N 6.201857 4.665774 5.724971 3.113893 1.348676 7 N 7.487711 4.499031 5.767120 4.818919 2.185701 8 N 2.551103 5.225462 7.390830 2.793796 4.523494 9 N 9.328389 12.568380 13.214920 9.002780 10.430012 10 C 7.364300 5.127041 5.782295 4.237928 2.077012 11 C 6.297087 3.288108 5.641198 4.141518 1.342585 12 C 3.966842 2.903842 5.893296 2.414970 1.442428 13 C 3.993458 2.856098 4.868941 1.405029 2.493535 14 C 2.844634 3.066383 5.789339 2.437342 3.822679 15 C 3.752972 3.991146 5.463773 2.909515 5.033117 16 C 1.731180 4.206363 7.104403 2.955997 4.301152 17 C 1.711879 6.243376 9.474361 4.990957 5.951698 18 C 2.538391 6.274976 8.760771 4.097612 5.467049 19 C 8.171609 11.458534 12.308471 7.974431 9.425846 20 C 3.975452 7.546934 9.488615 4.771183 6.242526 21 C 4.688218 8.631868 10.857707 6.108263 7.266801 22 C 6.059642 9.846511 11.669530 6.985015 8.200926 23 C 6.749051 10.107820 11.256817 6.767214 8.246006 24 C 6.283984 9.205622 9.944680 5.592340 7.362145 25 C 4.971891 7.896607 8.988689 4.459113 6.311327 26 C 5.204078 2.363748 3.615427 2.349602 2.869948 27 C 6.352217 3.613493 2.343365 2.640379 3.661730 28 C 7.503036 4.066538 1.344051 4.021513 4.603031 29 C 7.740855 3.611725 2.347415 4.930862 4.929679 30 C 6.833731 2.344130 3.602713 4.781159 4.368518 31 C 5.531119 1.355791 4.055043 3.669335 3.335032 32 H 8.283751 6.172475 6.164487 4.913733 3.115215 33 H 6.209098 2.657632 5.893502 4.682470 2.125890 34 H 4.138977 4.753354 5.717080 0.972583 3.451025 35 H 2.844841 2.359734 6.090076 3.348652 4.011422 36 H 2.442387 7.132664 10.547892 6.047987 6.851358 37 H 4.410496 8.649178 11.383131 6.625290 7.511826 38 H 6.753078 10.704924 12.721988 8.011768 9.059024 39 H 7.106782 9.642768 9.787928 5.758874 7.680100 40 H 4.915148 7.283424 7.967263 3.582055 5.776780 41 H 6.501317 4.497515 2.583741 2.248333 3.931155 42 H 8.764800 4.498139 2.587584 5.970553 5.889478 43 H 7.269767 2.557575 4.499266 5.745220 5.020746 44 H 3.696841 2.323769 6.411107 3.345477 2.051448 45 H 3.624915 3.890348 6.706617 2.569301 2.057694 46 H 4.223819 4.805379 5.409694 2.567283 5.213664 47 H 3.538351 4.576959 6.401365 3.903286 5.931510 48 H 4.648420 3.724876 4.678758 3.271748 5.180285 6 7 8 9 10 6 N 0.000000 7 N 2.259204 0.000000 8 N 4.850055 6.687979 0.000000 9 N 9.806795 12.012130 7.606830 0.000000 10 C 1.318929 1.355934 6.151932 10.862757 0.000000 11 C 2.201379 1.318640 5.760519 11.720530 2.082932 12 C 2.440272 3.587302 3.289148 9.910138 3.467998 13 C 3.198413 4.419644 2.953938 9.960771 4.224068 14 C 4.643615 5.818286 2.463278 10.008217 5.715127 15 C 5.691112 6.889039 3.133111 10.287460 6.726764 16 C 4.971686 6.463440 1.301527 8.865655 6.189023 17 C 6.463270 8.097405 2.300812 7.744388 7.715803 18 C 5.740634 7.617310 1.376348 6.843749 7.044922 19 C 8.882221 11.095535 6.465074 1.159408 9.992584 20 C 6.220231 8.288881 2.455740 5.377792 7.515562 21 C 7.228574 9.254310 3.729590 4.819511 8.481776 22 C 7.971396 10.079551 4.867787 3.501338 9.180518 23 C 7.830515 10.036551 5.070831 2.586426 9.011433 24 C 6.910872 9.155624 4.228672 3.501590 8.108485 25 C 6.047265 8.245356 2.849241 4.820647 7.316201 26 C 3.621633 4.165734 4.410021 11.310545 4.258818 27 C 4.001058 4.543248 5.167540 11.524645 4.470197 28 C 4.963451 4.962368 6.510223 12.849003 5.124901 29 C 5.550884 5.068462 7.178686 13.908863 5.573300 30 C 5.280551 4.723179 6.658416 13.740165 5.399222 31 C 4.366802 4.258917 5.336341 12.503170 4.762301 32 H 2.094521 2.144691 6.882823 10.891491 1.077437 33 H 3.224369 2.146985 6.088941 12.467903 3.140519 34 H 3.497003 5.416936 1.961619 8.143544 4.744210 35 H 5.063486 5.866851 3.314896 10.914436 6.006012 36 H 7.350829 8.954493 3.340548 7.705668 8.581782 37 H 7.624275 9.511504 4.075868 5.620152 8.857427 38 H 8.840907 10.899169 5.825712 3.483119 10.017864 39 H 7.088730 9.347383 4.861810 3.484107 8.221003 40 H 5.505145 7.690801 2.492032 5.632028 6.768411 41 H 3.954659 4.918599 4.919576 10.749655 4.542476 42 H 6.462258 5.754296 8.247163 14.916728 6.339107 43 H 6.035810 5.192035 7.413522 14.629944 6.057730 44 H 3.283721 3.899769 3.763648 10.633830 4.107066 45 H 2.618287 4.195339 2.695611 8.930934 3.814377 46 H 5.622655 7.074601 2.924671 9.531981 6.711087 47 H 6.652010 7.841444 3.442850 10.486294 7.718280 48 H 5.880057 6.795566 4.132836 11.228189 6.761231 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439171 1.547847 0.000000 14 C 4.696059 2.528905 1.560222 0.000000 15 C 5.866774 3.896899 2.549975 1.529057 0.000000 16 C 5.365713 2.892100 2.503824 1.499645 2.477762 17 C 7.054246 4.644501 4.772264 3.903892 4.682957 18 C 6.703032 4.263507 4.238443 3.656525 4.326039 19 C 10.730339 8.835997 8.881279 8.881461 9.192136 20 C 7.544380 5.242674 5.249882 4.912729 5.438212 21 C 8.531222 6.309895 6.508881 6.131034 6.725176 22 C 9.485327 7.381071 7.567872 7.321315 7.829449 23 C 9.563940 7.548642 7.585120 7.508341 7.869330 24 C 8.698356 6.686852 6.541519 6.558264 6.809031 25 C 7.652569 5.486685 5.287326 5.200097 5.508834 26 C 3.289522 2.527678 1.516853 2.516186 3.004280 27 C 4.022422 3.635817 2.525820 3.555065 3.568027 28 C 4.602957 4.770994 3.793498 4.696201 4.572144 29 C 4.614754 5.106148 4.334252 5.072557 5.081156 30 C 3.982061 4.384027 3.832056 4.406774 4.702422 31 C 3.266273 3.081947 2.546909 3.134034 3.707948 32 H 3.123128 4.454047 5.119054 6.635892 7.563712 33 H 1.077244 2.824391 3.702198 4.709054 5.898035 34 H 4.704342 2.636347 1.919525 2.479706 3.009580 35 H 4.634527 2.753617 2.157487 1.089612 2.153875 36 H 7.918895 5.584713 5.822012 4.936899 5.688630 37 H 8.707403 6.489330 6.815438 6.306798 7.009192 38 H 10.311611 8.253819 8.534819 8.253658 8.805342 39 H 9.001789 7.131139 6.870169 7.025391 7.144809 40 H 7.110126 4.980024 4.552573 4.566421 4.737510 41 H 4.530868 3.894654 2.722373 3.780401 3.654377 42 H 5.438138 6.153150 5.413603 6.115847 6.037413 43 H 4.437513 5.042200 4.676268 5.095360 5.453649 44 H 2.639333 1.086296 2.183238 2.663893 4.134569 45 H 3.272493 1.087351 2.157227 2.846417 4.213055 46 H 6.183516 4.174980 2.772046 2.157853 1.088361 47 H 6.752567 4.686186 3.498521 2.163478 1.088354 48 H 5.818325 4.236233 2.805391 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367381 0.000000 19 C 7.715940 6.598199 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714136 3.015061 2.496367 3.708436 1.398893 22 C 5.964671 4.392389 3.763910 2.446757 2.417182 23 C 6.305755 5.195478 4.257333 1.427018 2.791368 24 C 5.521171 4.938338 3.753447 2.446555 2.417678 25 C 4.140535 3.761286 2.479085 3.709156 1.398279 26 C 3.835225 6.192016 5.722829 10.258401 6.734903 27 C 4.828152 7.187978 6.530396 10.534602 7.363239 28 C 6.071600 8.466956 7.874996 11.877497 8.739436 29 C 6.522905 8.911626 8.507898 12.899063 9.517993 30 C 5.829130 8.135023 7.910536 12.682440 9.047149 31 C 4.500064 6.781969 6.560208 11.426545 7.714732 32 H 7.059086 8.501066 7.732392 10.104220 8.038268 33 H 5.474202 7.182821 7.017721 11.440500 8.010847 34 H 2.470610 4.214456 3.203809 7.088411 3.803002 35 H 2.117625 4.259868 4.326761 9.774129 5.691202 36 H 3.478433 1.076107 2.207416 6.598726 2.934284 37 H 4.825374 2.718521 2.721963 4.570572 2.155799 38 H 6.851484 5.050291 4.634634 2.667511 3.396655 39 H 6.157528 5.876035 4.619403 2.667716 3.397221 40 H 3.756289 4.032604 2.677012 4.580308 2.144386 41 H 4.848022 7.102756 6.268859 9.801716 6.920727 42 H 7.580101 9.971387 9.579908 13.921390 10.586451 43 H 6.474545 8.684548 8.601581 13.555187 9.809006 44 H 3.044646 4.662572 4.599617 9.535482 5.744039 45 H 2.631691 3.929784 3.455136 7.854371 4.314483 46 H 2.745163 4.782455 4.140539 8.473167 5.014459 47 H 2.699102 4.526522 4.395812 9.382185 5.560865 48 H 3.427872 5.713627 5.375000 10.150590 6.475087 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015562 9.053932 8.999722 7.885247 6.674631 27 C 8.706752 9.619122 9.369615 8.139330 7.047021 28 C 10.083737 11.000609 10.733174 9.484547 8.413117 29 C 10.820432 11.834060 11.694415 10.505349 9.356623 30 C 10.279603 11.387085 11.407787 10.316693 9.085834 31 C 8.923604 10.050469 10.126582 9.085125 7.826128 32 H 8.965349 9.529016 9.243457 8.345561 7.704777 33 H 8.978236 10.028579 10.214810 9.380485 8.252733 34 H 5.149419 6.027774 5.844304 4.703568 3.518123 35 H 6.802448 8.064188 8.377852 7.511513 6.139679 36 H 2.909868 4.235156 5.267306 5.289006 4.294265 37 H 1.080595 2.125993 3.378670 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399719 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286577 9.087282 8.705638 7.418933 6.424051 42 H 11.894996 12.899964 12.734557 11.526083 10.397069 43 H 10.990436 12.148130 12.253605 11.212476 9.951781 44 H 6.707909 7.877671 8.206696 7.445617 6.197785 45 H 5.310353 6.355907 6.568136 5.796751 4.630974 46 H 6.362817 7.338535 7.212671 6.061727 4.842020 47 H 6.749263 7.894692 8.044706 7.085046 5.784470 48 H 7.780744 8.868369 8.852783 7.736743 6.467197 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390002 2.373276 2.711019 2.385951 1.380404 32 H 5.139013 5.138044 5.713462 6.260338 6.255883 33 H 3.393470 4.306863 4.736447 4.447893 3.557578 34 H 3.181755 3.591553 4.973209 5.854979 5.614919 35 H 2.709640 3.938198 4.876653 4.949765 4.038841 36 H 7.235001 8.256657 9.528901 9.938488 9.113452 37 H 8.326202 9.154278 10.513628 11.135701 10.472671 38 H 10.034534 10.646552 12.028947 12.830333 12.335217 39 H 8.101300 8.173129 9.470039 10.584984 10.536371 40 H 5.845866 6.097972 7.446180 8.444968 8.270391 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140641 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898800 4.197548 5.176110 5.236885 4.263344 45 H 3.443765 4.433336 5.668861 6.124762 5.451776 46 H 3.360046 3.611777 4.716676 5.485287 5.324363 47 H 3.995972 4.611114 5.522661 5.913017 5.448155 48 H 2.664148 3.038906 3.795326 4.214938 3.949908 31 32 33 34 35 31 C 0.000000 32 H 5.718134 0.000000 33 H 2.931731 4.152732 0.000000 34 H 4.416221 5.387801 5.245920 0.000000 35 H 2.804193 7.004716 4.399329 3.488921 0.000000 36 H 7.763598 9.348457 8.016952 5.250822 5.199751 37 H 9.098589 9.414064 9.050759 5.696947 6.828775 38 H 10.984057 10.350245 10.832945 7.057769 8.936613 39 H 9.377551 8.349951 9.752987 4.964092 8.038101 40 H 7.067440 7.169681 7.724810 2.691305 5.585031 41 H 3.358316 5.064811 5.006103 3.154311 4.414027 42 H 3.376734 6.943977 5.221655 6.904317 5.947108 43 H 2.129375 6.934644 3.784796 6.532455 4.530394 44 H 2.971875 5.153341 2.541454 3.533676 2.451238 45 H 4.131009 4.682115 3.705323 2.395310 3.255535 46 H 4.353275 7.438464 6.391730 2.553103 3.054028 47 H 4.500958 8.579763 6.691614 3.837544 2.508617 48 H 3.199584 7.595481 5.774723 3.652755 2.478191 36 37 38 39 40 36 H 0.000000 37 H 2.263698 0.000000 38 H 4.686247 2.449370 0.000000 39 H 6.303975 4.943485 4.291451 0.000000 40 H 4.768682 4.285772 4.942301 2.466037 0.000000 41 H 8.176011 8.844883 10.138411 7.348756 5.423007 42 H 10.993690 12.213708 13.901010 11.567008 9.466491 43 H 9.610214 11.098934 13.062581 11.485910 9.182586 44 H 5.522604 6.719317 8.685076 7.983265 5.777332 45 H 4.826426 5.502898 7.206462 6.318610 4.272367 46 H 5.800071 6.802261 8.358617 6.287296 3.970771 47 H 5.429690 6.936721 8.818394 7.499636 5.132939 48 H 6.718213 8.072456 9.857075 7.990522 5.625098 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517424 0.000000 44 H 4.657504 6.246351 4.715468 0.000000 45 H 4.478287 7.181645 6.118510 1.767101 0.000000 46 H 3.371593 6.436960 6.187940 4.651609 4.331815 47 H 4.720295 6.816466 6.074753 4.766778 4.906353 48 H 3.315855 5.104039 4.705323 4.427657 4.776919 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389122 0.0704132 0.0657428 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6408302388 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6009783943 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= 0.000024 -0.000004 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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1665. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1709 1591. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1665. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2613 142. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000130 0.000005657 0.000002182 2 9 0.000002855 0.000004271 0.000002000 3 9 -0.000002745 -0.000002389 -0.000001226 4 8 -0.000001007 -0.000001340 -0.000000683 5 7 0.000004671 -0.000001106 -0.000000043 6 7 0.000004724 -0.000003533 -0.000000296 7 7 0.000007003 -0.000002855 0.000000212 8 7 -0.000001291 0.000001167 0.000000500 9 7 -0.000003519 -0.000007517 -0.000003214 10 6 0.000006298 -0.000005081 -0.000001632 11 6 0.000006476 -0.000000927 -0.000000007 12 6 0.000003093 0.000000533 0.000000660 13 6 0.000000219 0.000000692 0.000000373 14 6 -0.000001095 0.000003158 0.000001034 15 6 -0.000004037 0.000003342 0.000000735 16 6 -0.000001098 0.000003335 0.000000975 17 6 -0.000000077 0.000004023 0.000001482 18 6 -0.000001147 0.000001584 0.000000705 19 6 -0.000003363 -0.000005754 -0.000002790 20 6 -0.000001687 -0.000000219 -0.000000354 21 6 -0.000000833 -0.000000020 -0.000000233 22 6 -0.000001426 -0.000001881 -0.000000866 23 6 -0.000002611 -0.000004022 -0.000001828 24 6 -0.000003392 -0.000004204 -0.000002051 25 6 -0.000003013 -0.000002313 -0.000001198 26 6 0.000000186 0.000000825 0.000000315 27 6 -0.000001256 -0.000000833 -0.000000491 28 6 -0.000001320 -0.000000710 -0.000000490 29 6 -0.000000082 0.000001002 0.000000444 30 6 0.000001345 0.000002742 0.000001235 31 6 0.000001448 0.000002665 0.000001131 32 1 0.000006563 -0.000006662 -0.000001705 33 1 0.000006917 0.000000850 0.000001205 34 1 -0.000001400 -0.000001133 -0.000000634 35 1 -0.000000092 0.000004732 0.000001807 36 1 0.000000122 0.000004818 0.000001834 37 1 0.000000167 0.000001527 0.000000607 38 1 -0.000000784 -0.000001718 -0.000000773 39 1 -0.000004429 -0.000005821 -0.000002773 40 1 -0.000003490 -0.000002522 -0.000001411 41 1 -0.000002274 -0.000002249 -0.000001126 42 1 -0.000000170 0.000001059 0.000000387 43 1 0.000002425 0.000004139 0.000001890 44 1 0.000004060 0.000002368 0.000001412 45 1 0.000003103 0.000000030 0.000000456 46 1 -0.000004990 0.000001750 0.000000075 47 1 -0.000004971 0.000005043 0.000001335 48 1 -0.000004208 0.000003497 0.000000835 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007517 RMS 0.000002784 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 0.000000059 Search for a local minimum. Step number 266 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 266 DE= -2.36D-11 DEPred=-8.56D-12 R= 2.76D+00 Trust test= 2.76D+00 RLast= 6.59D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 0 -1 0 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-7.34132438D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18302829D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002756 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 -0.00000 0.00000 -0.00000 -0.00000 3.27146 R2 3.23498 0.00000 0.00000 0.00000 0.00000 3.23498 R3 2.56207 0.00000 0.00000 0.00000 0.00000 2.56207 R4 2.53989 -0.00000 0.00000 -0.00000 -0.00000 2.53989 R5 2.65512 -0.00000 0.00000 -0.00000 -0.00000 2.65512 R6 1.83791 -0.00000 0.00000 0.00000 0.00000 1.83791 R7 2.54863 0.00000 0.00000 0.00000 0.00000 2.54863 R8 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R9 2.72579 0.00000 0.00000 -0.00000 -0.00000 2.72579 R10 2.49241 -0.00000 0.00000 -0.00000 -0.00000 2.49241 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49187 -0.00000 0.00000 -0.00000 -0.00000 2.49187 R13 2.45953 0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19096 0.00000 0.00000 0.00000 0.00000 2.19096 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92501 0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05480 0.00000 0.00000 0.00000 0.00000 2.05480 R21 2.94839 -0.00000 0.00000 -0.00000 -0.00000 2.94839 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05907 -0.00000 0.00000 -0.00000 -0.00000 2.05907 R26 2.05670 0.00000 0.00000 0.00000 0.00000 2.05670 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58397 -0.00000 0.00000 -0.00000 -0.00000 2.58397 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69667 -0.00000 0.00000 -0.00000 -0.00000 2.69667 R33 2.64352 -0.00000 0.00000 -0.00000 -0.00000 2.64352 R34 2.64236 -0.00000 0.00000 -0.00000 -0.00000 2.64236 R35 2.60987 0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64087 -0.00000 0.00000 -0.00000 -0.00000 2.64087 R40 2.61221 0.00000 0.00000 0.00000 0.00000 2.61221 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62874 -0.00000 0.00000 0.00000 0.00000 2.62874 R44 2.62672 0.00000 0.00000 0.00000 0.00000 2.62672 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85433 -0.00000 0.00000 0.00000 0.00000 1.85433 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12737 -0.00000 0.00000 -0.00000 -0.00000 2.12737 A5 2.23743 -0.00000 0.00000 0.00000 0.00000 2.23743 A6 1.78478 -0.00000 0.00000 -0.00000 -0.00000 1.78478 A7 1.78531 0.00000 0.00000 0.00000 0.00000 1.78531 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01154 0.00000 0.00000 -0.00000 -0.00000 2.01154 A10 2.12122 -0.00000 0.00000 -0.00000 -0.00000 2.12122 A11 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13895 0.00000 0.00000 -0.00000 -0.00000 2.13894 A14 2.21680 0.00000 0.00000 0.00000 0.00000 2.21680 A15 1.97138 -0.00000 0.00000 -0.00000 -0.00000 1.97138 A16 1.87805 -0.00000 0.00000 0.00000 0.00000 1.87805 A17 1.88557 0.00000 0.00000 -0.00000 -0.00000 1.88557 A18 1.93271 -0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89845 -0.00000 0.00000 0.00000 0.00000 1.89846 A21 1.91363 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.857309D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902563 8.103158 6.706898 2 9 0 -1.698139 11.030772 3.033312 3 9 0 2.321051 9.169911 -0.074335 4 8 0 1.177344 8.315350 4.492191 5 7 0 1.079670 11.286623 4.980818 6 7 0 2.365388 11.070322 5.325885 7 7 0 2.158766 13.024919 4.211945 8 7 0 -0.480470 7.326293 6.511772 9 7 0 3.576954 4.014945 12.028666 10 6 0 2.968345 12.140027 4.844483 11 6 0 0.977436 12.448237 4.315435 12 6 0 0.046909 10.313789 5.240812 13 6 0 0.063490 9.133613 4.239443 14 6 0 -1.258090 8.319207 4.395841 15 6 0 -1.262402 7.089520 3.487068 16 6 0 -1.427846 7.895340 5.824286 17 6 0 -2.170512 7.374869 8.072265 18 6 0 -0.877183 7.027858 7.795473 19 6 0 2.820678 4.525119 11.313127 20 6 0 0.069114 6.385340 8.712505 21 6 0 -0.209295 6.270907 10.078629 22 6 0 0.686422 5.659985 10.934117 23 6 0 1.889786 5.153200 10.432596 24 6 0 2.181286 5.264713 9.070403 25 6 0 1.275646 5.875376 8.223221 26 6 0 0.192687 9.629690 2.811837 27 6 0 1.221292 9.171731 1.994937 28 6 0 1.317608 9.628080 0.693556 29 6 0 0.423883 10.533464 0.153336 30 6 0 -0.604502 11.000351 0.960155 31 6 0 -0.698086 10.542385 2.259010 32 1 0 4.029010 12.289399 4.960874 33 1 0 0.037754 12.824082 3.946391 34 1 0 0.992100 7.854252 5.328248 35 1 0 -2.085126 8.974992 4.125266 36 1 0 -2.727347 7.232224 8.981987 37 1 0 -1.127437 6.672831 10.482556 38 1 0 0.464602 5.578192 11.988076 39 1 0 3.110543 4.872065 8.683999 40 1 0 1.494795 5.956486 7.169162 41 1 0 1.937710 8.464928 2.381631 42 1 0 0.534346 10.864921 -0.868195 43 1 0 -1.329101 11.713527 0.596337 44 1 0 -0.907561 10.831511 5.209356 45 1 0 0.199087 9.921000 6.243255 46 1 0 -0.411931 6.452178 3.721640 47 1 0 -2.177891 6.517987 3.627589 48 1 0 -1.197582 7.387343 2.442094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849412 0.000000 3 F 8.626078 5.410560 0.000000 4 O 4.647106 4.215477 4.784506 0.000000 5 N 5.382563 3.402126 5.619258 3.012766 0.000000 6 N 6.201820 4.665802 5.725024 3.113899 1.348677 7 N 7.487695 4.499057 5.767115 4.818897 2.185700 8 N 2.551103 5.225473 7.390822 2.793795 4.523502 9 N 9.328389 12.568406 13.214900 9.002781 10.430048 10 C 7.364269 5.127071 5.782331 4.237918 2.077012 11 C 6.297079 3.288123 5.641170 4.141493 1.342585 12 C 3.966823 2.903845 5.893298 2.414969 1.442428 13 C 3.993450 2.856099 4.868940 1.405029 2.493534 14 C 2.844635 3.066385 5.789337 2.437343 3.822680 15 C 3.752985 3.991144 5.463767 2.909518 5.033117 16 C 1.731179 4.206368 7.104399 2.955994 4.301148 17 C 1.711879 6.243381 9.474354 4.990949 5.951684 18 C 2.538391 6.274988 8.760763 4.097608 5.467050 19 C 8.171609 11.458559 12.308452 7.974432 9.425878 20 C 3.975452 7.546950 9.488604 4.771180 6.242539 21 C 4.688220 8.631887 10.857695 6.108257 7.266809 22 C 6.059644 9.846532 11.669516 6.985011 8.200943 23 C 6.749051 10.107842 11.256800 6.767214 8.246033 24 C 6.283983 9.205642 9.944663 5.592344 7.362178 25 C 4.971889 7.896624 8.988674 4.459117 6.311354 26 C 5.204073 2.363748 3.615427 2.349602 2.869956 27 C 6.352213 3.613493 2.343365 2.640378 3.661736 28 C 7.503034 4.066538 1.344051 4.021512 4.603041 29 C 7.740853 3.611724 2.347415 4.930862 4.929695 30 C 6.833730 2.344130 3.602713 4.781159 4.368537 31 C 5.531116 1.355791 4.055043 3.669335 3.335048 32 H 8.283714 6.172510 6.164548 4.913728 3.115215 33 H 6.209105 2.657631 5.893441 4.682438 2.125889 34 H 4.138965 4.753356 5.717076 0.972583 3.451021 35 H 2.844842 2.359735 6.090076 3.348653 4.011426 36 H 2.442387 7.132669 10.547886 6.047978 6.851341 37 H 4.410499 8.649196 11.383120 6.625282 7.511825 38 H 6.753080 10.704947 12.721973 8.011762 9.059038 39 H 7.106781 9.642788 9.787910 5.758882 7.680140 40 H 4.915145 7.283438 7.967248 3.582065 5.776811 41 H 6.501312 4.497515 2.583741 2.248332 3.931154 42 H 8.764799 4.498138 2.587584 5.970552 5.889496 43 H 7.269766 2.557575 4.499266 5.745220 5.020767 44 H 3.696833 2.323766 6.411103 3.345478 2.051449 45 H 3.624879 3.890347 6.706624 2.569304 2.057693 46 H 4.223831 4.805377 5.409684 2.567285 5.213661 47 H 3.538370 4.576959 6.401360 3.903287 5.931511 48 H 4.648430 3.724871 4.678754 3.271754 5.180288 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850051 6.687983 0.000000 9 N 9.806809 12.012161 7.606828 0.000000 10 C 1.318929 1.355934 6.151928 10.862773 0.000000 11 C 2.201380 1.318640 5.760530 11.720574 2.082932 12 C 2.440272 3.587302 3.289164 9.910177 3.467998 13 C 3.198427 4.419638 2.953943 9.960782 4.224072 14 C 4.643621 5.818286 2.463277 10.008214 5.715129 15 C 5.691124 6.889035 3.133100 10.287433 6.726769 16 C 4.971674 6.463436 1.301527 8.865654 6.189013 17 C 6.463232 8.097394 2.300812 7.744389 7.715773 18 C 5.740614 7.617309 1.376348 6.843749 7.044906 19 C 8.882232 11.095563 6.465072 1.159408 9.992596 20 C 6.220219 8.288890 2.455740 5.377792 7.515554 21 C 7.228551 9.254317 3.729590 4.819511 8.481760 22 C 7.971382 10.079566 4.867787 3.501339 9.180509 23 C 7.830519 10.036574 5.070829 2.586426 9.011440 24 C 6.910890 9.155650 4.228670 3.501590 8.108502 25 C 6.047277 8.245375 2.849239 4.820646 7.316212 26 C 3.621669 4.165735 4.410023 11.310551 4.258840 27 C 4.001102 4.543241 5.167537 11.524639 4.470222 28 C 4.963504 4.962370 6.510219 12.848994 5.124939 29 C 5.550939 5.068479 7.178685 13.908861 5.573347 30 C 5.280600 4.723204 6.658419 13.740175 5.399268 31 C 4.366843 4.258936 5.336346 12.503184 4.762336 32 H 2.094521 2.144691 6.882813 10.891493 1.077437 33 H 3.224369 2.146985 6.088959 12.467958 3.140519 34 H 3.497003 5.416922 1.961616 8.143547 4.744201 35 H 5.063494 5.866859 3.314897 10.914438 6.006021 36 H 7.350784 8.954480 3.340548 7.705670 8.581746 37 H 7.624239 9.511505 4.075868 5.620152 8.857400 38 H 8.840887 10.899182 5.825712 3.483120 10.017851 39 H 7.088764 9.347416 4.861808 3.484106 8.221032 40 H 5.505173 7.690822 2.492029 5.632028 6.768431 41 H 3.954696 4.918581 4.919569 10.749640 4.542489 42 H 6.462316 5.754316 8.247160 14.916724 6.339159 43 H 6.035859 5.192070 7.413526 14.629959 6.057780 44 H 3.283718 3.899773 3.763675 10.633881 4.107066 45 H 2.618276 4.195340 2.695627 8.930982 3.814371 46 H 5.622664 7.074588 2.924656 9.531946 6.711085 47 H 6.652018 7.841443 3.442834 10.486255 7.718284 48 H 5.880080 6.795565 4.132827 11.228162 6.761245 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439158 1.547847 0.000000 14 C 4.696056 2.528904 1.560222 0.000000 15 C 5.866764 3.896899 2.549975 1.529057 0.000000 16 C 5.365714 2.892099 2.503823 1.499645 2.477762 17 C 7.054248 4.644495 4.772260 3.903893 4.682960 18 C 6.703043 4.263517 4.238445 3.656524 4.326032 19 C 10.730379 8.836034 8.881289 8.881458 9.192110 20 C 7.544402 5.242695 5.249887 4.912728 5.438197 21 C 8.531246 6.309914 6.508885 6.131034 6.725164 22 C 9.485358 7.381096 7.567879 7.321314 7.829433 23 C 9.563975 7.548675 7.585130 7.508338 7.869307 24 C 8.698390 6.686890 6.541530 6.558260 6.809004 25 C 7.652597 5.486718 5.287336 5.200093 5.508809 26 C 3.289506 2.527679 1.516853 2.516186 3.004278 27 C 4.022396 3.635818 2.525820 3.555064 3.568024 28 C 4.602934 4.770996 3.793498 4.696199 4.572139 29 C 4.614743 5.106151 4.334252 5.072556 5.081149 30 C 3.982060 4.384031 3.832056 4.406773 4.702417 31 C 3.266272 3.081950 2.546910 3.134034 3.707945 32 H 3.123128 4.454046 5.119062 6.635896 7.563722 33 H 1.077243 2.824390 3.702175 4.709046 5.898015 34 H 4.704328 2.636352 1.919525 2.479702 3.009574 35 H 4.634531 2.753614 2.157486 1.089612 2.153875 36 H 7.918896 5.584704 5.822007 4.936899 5.688634 37 H 8.707422 6.489341 6.815439 6.306800 7.009187 38 H 10.311642 8.253843 8.534824 8.253657 8.805327 39 H 9.001827 7.131181 6.870182 7.025385 7.144777 40 H 7.110152 4.980060 4.552584 4.566414 4.737480 41 H 4.530836 3.894654 2.722372 3.780400 3.654375 42 H 5.438128 6.153154 5.413603 6.115845 6.037406 43 H 4.437522 5.042204 4.676269 5.095359 5.453643 44 H 2.639340 1.086296 2.183238 2.663898 4.134572 45 H 3.272498 1.087351 2.157227 2.846410 4.213051 46 H 6.183499 4.174979 2.772046 2.157853 1.088361 47 H 6.752561 4.686185 3.498521 2.163478 1.088354 48 H 5.818313 4.236232 2.805392 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715939 6.598199 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714136 3.015062 2.496367 3.708436 1.398893 22 C 5.964672 4.392390 3.763910 2.446757 2.417182 23 C 6.305754 5.195478 4.257332 1.427017 2.791368 24 C 5.521169 4.938338 3.753446 2.446555 2.417678 25 C 4.140533 3.761286 2.479084 3.709155 1.398278 26 C 3.835225 6.192013 5.722830 10.258407 6.734906 27 C 4.828149 7.187973 6.530391 10.534595 7.363233 28 C 6.071598 8.466952 7.874991 11.877488 8.739430 29 C 6.522904 8.911624 8.507897 12.899061 9.517992 30 C 5.829130 8.135024 7.910539 12.682449 9.047155 31 C 4.500065 6.781970 6.560213 11.426557 7.714739 32 H 7.059073 8.501025 7.732367 10.104218 8.038248 33 H 5.474209 7.182840 7.017745 11.440552 8.010881 34 H 2.470604 4.214446 3.203802 7.088413 3.802999 35 H 2.117625 4.259870 4.326764 9.774131 5.691205 36 H 3.478433 1.076107 2.207416 6.598728 2.934284 37 H 4.825376 2.718523 2.721964 4.570572 2.155799 38 H 6.851485 5.050292 4.634634 2.667511 3.396655 39 H 6.157526 5.876035 4.619403 2.667716 3.397221 40 H 3.756285 4.032602 2.677010 4.580308 2.144386 41 H 4.848018 7.102748 6.268851 9.801702 6.920716 42 H 7.580100 9.971386 9.579907 13.921386 10.586448 43 H 6.474547 8.684551 8.601586 13.555201 9.809014 44 H 3.044657 4.662582 4.599641 9.535532 5.744073 45 H 2.631681 3.929766 3.455143 7.854417 4.314508 46 H 2.745163 4.782458 4.140530 8.473134 5.014440 47 H 2.699101 4.526526 4.395801 9.382148 5.560844 48 H 3.427872 5.713630 5.374994 10.150565 6.475074 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421630 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015565 9.053936 8.999727 7.885251 6.674635 27 C 8.706746 9.619115 9.369609 8.139324 7.047016 28 C 10.083731 11.000602 10.733166 9.484538 8.413109 29 C 10.820432 11.834059 11.694414 10.505346 9.356620 30 C 10.279611 11.387094 11.407795 10.316699 9.085838 31 C 8.923613 10.050480 10.126594 9.085134 7.826136 32 H 8.965316 9.528990 9.243450 8.345569 7.704779 33 H 8.978278 10.028627 10.214857 9.380526 8.252767 34 H 5.149413 6.027770 5.844305 4.703573 3.518128 35 H 6.802452 8.064193 8.377855 7.511513 6.139679 36 H 2.909869 4.235158 5.267307 5.289007 4.294265 37 H 1.080595 2.125993 3.378670 3.863240 3.393426 38 H 2.140089 1.080150 2.152042 3.399719 3.862673 39 H 3.863040 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286564 9.087268 8.705624 7.418920 6.424040 42 H 11.894995 12.899963 12.734554 11.526077 10.397064 43 H 10.990448 12.148144 12.253617 11.212485 9.951788 44 H 6.707943 7.877712 8.206742 7.445663 6.197826 45 H 5.310372 6.355936 6.568178 5.796799 4.631017 46 H 6.362801 7.338513 7.212641 6.061692 4.841989 47 H 6.749247 7.894669 8.044673 7.085008 5.784436 48 H 7.780733 8.868353 8.852761 7.736717 6.467174 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390003 2.373276 2.711019 2.385951 1.380404 32 H 5.139045 5.138084 5.713520 6.260405 6.255943 33 H 3.393429 4.306809 4.736390 4.447842 3.557540 34 H 3.181754 3.591551 4.973207 5.854977 5.614918 35 H 2.709641 3.938198 4.876654 4.949766 4.038843 36 H 7.234997 8.256652 9.528896 9.938486 9.113453 37 H 8.326204 9.154273 10.513623 11.135703 10.472679 38 H 10.034537 10.646545 12.028940 12.830334 12.335227 39 H 8.101306 8.173123 9.470030 10.584979 10.536375 40 H 5.845870 6.097968 7.446172 8.444963 8.270392 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898796 4.197544 5.176106 5.236881 4.263339 45 H 3.443767 4.433341 5.668866 6.124766 5.451779 46 H 3.360042 3.611770 4.716667 5.485277 5.324355 47 H 3.995971 4.611112 5.522657 5.913012 5.448150 48 H 2.664147 3.038905 3.795322 4.214930 3.949900 31 32 33 34 35 31 C 0.000000 32 H 5.718178 0.000000 33 H 2.931699 4.152732 0.000000 34 H 4.416220 5.387793 5.245904 0.000000 35 H 2.804194 7.004726 4.399330 3.488917 0.000000 36 H 7.763599 9.348407 8.016974 5.250811 5.199753 37 H 9.098598 9.414019 9.050801 5.696937 6.828782 38 H 10.984069 10.350212 10.832997 7.057763 8.936619 39 H 9.377561 8.349975 9.753026 4.964102 8.038099 40 H 7.067446 7.169698 7.724836 2.691317 5.585027 41 H 3.358316 5.064840 5.006049 3.154307 4.414028 42 H 3.376734 6.944052 5.221605 6.904315 5.947109 43 H 2.129375 6.934708 3.784771 6.532454 4.530395 44 H 2.971870 5.153340 2.541464 3.533683 2.451239 45 H 4.131010 4.682107 3.705333 2.395319 3.255525 46 H 4.353270 7.438467 6.391704 2.553096 3.054028 47 H 4.500956 8.579770 6.691603 3.837536 2.508617 48 H 3.199579 7.595503 5.774694 3.652752 2.478191 36 37 38 39 40 36 H 0.000000 37 H 2.263700 0.000000 38 H 4.686249 2.449370 0.000000 39 H 6.303975 4.943485 4.291451 0.000000 40 H 4.768682 4.285771 4.942301 2.466037 0.000000 41 H 8.176003 8.844871 10.138397 7.348744 5.422999 42 H 10.993689 12.213709 13.901010 11.567001 9.466483 43 H 9.610218 11.098947 13.062597 11.485918 9.182589 44 H 5.522611 6.719345 8.685116 7.983314 5.777372 45 H 4.826405 5.502903 7.206487 6.318667 4.272416 46 H 5.800075 6.802252 8.358596 6.287256 3.970734 47 H 5.429697 6.936714 8.818374 7.499591 5.132899 48 H 6.718217 8.072452 9.857061 7.990491 5.625071 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657501 6.246346 4.715464 0.000000 45 H 4.478292 7.181650 6.118513 1.767101 0.000000 46 H 3.371587 6.436949 6.187932 4.651613 4.331814 47 H 4.720293 6.816460 6.074748 4.766782 4.906346 48 H 3.315857 5.104031 4.705314 4.427657 4.776916 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389120 0.0704131 0.0657429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6402214109 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6003695745 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= -0.000033 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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3442. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 1301 829. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2914. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 2977 2429. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000068 0.000005660 0.000002205 2 9 0.000002862 0.000004290 0.000002059 3 9 -0.000002767 -0.000002366 -0.000001226 4 8 -0.000001074 -0.000001314 -0.000000632 5 7 0.000004799 -0.000001375 0.000000317 6 7 0.000004689 -0.000003989 -0.000001593 7 7 0.000007612 -0.000003389 -0.000000903 8 7 -0.000001561 0.000001278 0.000000182 9 7 -0.000003654 -0.000007381 -0.000003313 10 6 0.000005938 -0.000004264 -0.000000190 11 6 0.000006409 -0.000000619 0.000000815 12 6 0.000003071 0.000000554 0.000000564 13 6 0.000000325 0.000000732 0.000000360 14 6 -0.000001151 0.000003192 0.000001113 15 6 -0.000004015 0.000003376 0.000000860 16 6 -0.000000746 0.000002957 0.000001274 17 6 -0.000000450 0.000003958 0.000001490 18 6 -0.000001056 0.000001872 0.000000265 19 6 -0.000003402 -0.000005777 -0.000002859 20 6 -0.000001584 -0.000000257 -0.000000279 21 6 -0.000000893 -0.000000107 0.000000093 22 6 -0.000001134 -0.000001981 -0.000000982 23 6 -0.000002603 -0.000003993 -0.000001831 24 6 -0.000003494 -0.000004227 -0.000001772 25 6 -0.000002683 -0.000002444 -0.000001296 26 6 0.000000202 0.000000844 0.000000438 27 6 -0.000001133 -0.000000902 -0.000000609 28 6 -0.000001347 -0.000000740 -0.000000422 29 6 -0.000000018 0.000001036 0.000000394 30 6 0.000001451 0.000002742 0.000001074 31 6 0.000001286 0.000002711 0.000001185 32 1 0.000006540 -0.000006666 -0.000001824 33 1 0.000006713 0.000000907 0.000001179 34 1 -0.000001255 -0.000001231 -0.000000568 35 1 -0.000000162 0.000004779 0.000001788 36 1 0.000000105 0.000004823 0.000001904 37 1 0.000000110 0.000001575 0.000000618 38 1 -0.000000822 -0.000001690 -0.000000783 39 1 -0.000004467 -0.000005776 -0.000002799 40 1 -0.000003519 -0.000002491 -0.000001408 41 1 -0.000002310 -0.000002234 -0.000001150 42 1 -0.000000182 0.000001064 0.000000410 43 1 0.000002416 0.000004149 0.000001919 44 1 0.000003972 0.000002326 0.000001365 45 1 0.000003134 0.000000101 0.000000402 46 1 -0.000005038 0.000001769 0.000000058 47 1 -0.000004971 0.000005011 0.000001312 48 1 -0.000004214 0.000003507 0.000000796 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007612 RMS 0.000002785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000437 RMS 0.000000078 Search for a local minimum. Step number 267 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 267 DE= -1.59D-11 DEPred=-1.86D-11 R= 8.57D-01 Trust test= 8.57D-01 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 0 -1 ITU= 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-1.39894162D-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= 2.18302826D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004368 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 0.00000 0.00000 0.00000 0.00000 3.27146 R2 3.23498 -0.00000 0.00000 -0.00000 -0.00000 3.23498 R3 2.56207 0.00000 0.00000 0.00000 0.00000 2.56207 R4 2.53989 -0.00000 0.00000 0.00000 0.00000 2.53989 R5 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R6 1.83791 0.00000 0.00000 -0.00000 -0.00000 1.83791 R7 2.54863 -0.00000 0.00000 -0.00000 -0.00000 2.54863 R8 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R9 2.72579 0.00000 0.00000 0.00000 0.00000 2.72579 R10 2.49241 -0.00000 0.00000 0.00000 0.00000 2.49241 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49187 0.00000 0.00000 0.00000 0.00000 2.49187 R13 2.45953 -0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60092 -0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19096 -0.00000 0.00000 -0.00000 -0.00000 2.19096 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92501 -0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05480 -0.00000 0.00000 -0.00000 -0.00000 2.05480 R21 2.94839 0.00000 0.00000 0.00000 0.00000 2.94839 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05907 0.00000 0.00000 0.00000 0.00000 2.05907 R26 2.05670 -0.00000 0.00000 -0.00000 -0.00000 2.05670 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58397 0.00000 0.00000 0.00000 0.00000 2.58397 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69667 -0.00000 0.00000 -0.00000 -0.00000 2.69667 R33 2.64352 0.00000 0.00000 0.00000 0.00000 2.64353 R34 2.64236 0.00000 0.00000 0.00000 0.00000 2.64236 R35 2.60987 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0.00000 -0.00000 -0.00000 0.00445 D86 3.13881 -0.00000 0.00000 -0.00000 -0.00000 3.13881 D87 -3.12359 0.00000 0.00000 0.00000 0.00000 -3.12359 D88 0.01076 0.00000 0.00000 0.00000 0.00000 0.01076 D89 3.13788 -0.00000 0.00000 -0.00000 -0.00000 3.13788 D90 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D91 0.00350 -0.00000 0.00000 -0.00000 -0.00000 0.00350 D92 -3.13561 0.00000 0.00000 0.00000 0.00000 -3.13561 D93 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D94 0.00355 0.00000 0.00000 0.00000 0.00000 0.00355 D95 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D96 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D97 0.00095 0.00000 0.00000 -0.00000 -0.00000 0.00095 D98 -3.13370 -0.00000 0.00000 -0.00000 -0.00000 -3.13370 D99 3.14001 0.00000 0.00000 0.00000 0.00000 3.14001 D100 0.00536 -0.00000 0.00000 -0.00000 -0.00000 0.00536 D101 3.13376 0.00000 0.00000 0.00000 0.00000 3.13376 D102 -0.00917 0.00000 0.00000 0.00000 0.00000 -0.00917 D103 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D104 3.13876 0.00000 0.00000 -0.00000 -0.00000 3.13875 D105 0.02865 -0.00000 0.00000 -0.00000 -0.00000 0.02865 D106 -3.13394 -0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11940 0.00000 0.00000 -0.00000 -0.00000 -3.11940 D108 0.00120 -0.00000 0.00000 -0.00000 -0.00000 0.00120 D109 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D110 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D111 0.00109 -0.00000 0.00000 0.00000 0.00000 0.00109 D112 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D113 -3.13827 -0.00000 0.00000 0.00000 0.00000 -3.13827 D114 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D115 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D116 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D117 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D118 3.13423 -0.00000 0.00000 0.00000 0.00000 3.13423 D119 3.14144 -0.00000 0.00000 0.00000 0.00000 3.14144 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12265 -0.00000 0.00000 0.00000 0.00000 3.12265 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 0.00000 0.00000 -0.01617 D124 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 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 0.000044 0.000004 NO Predicted change in Energy=-4.168524D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902582 8.103110 6.706875 2 9 0 -1.698115 11.030789 3.033348 3 9 0 2.321032 9.169925 -0.074353 4 8 0 1.177340 8.315306 4.492167 5 7 0 1.079693 11.286593 4.980814 6 7 0 2.365428 11.070267 5.325801 7 7 0 2.158760 13.024914 4.211956 8 7 0 -0.480475 7.326285 6.511767 9 7 0 3.576963 4.015027 12.028707 10 6 0 2.968365 12.139993 4.844420 11 6 0 0.977431 12.448237 4.315487 12 6 0 0.046939 10.313754 5.240821 13 6 0 0.063496 9.133590 4.239438 14 6 0 -1.258095 8.319200 4.395834 15 6 0 -1.262426 7.089522 3.487049 16 6 0 -1.427852 7.895321 5.824276 17 6 0 -2.170532 7.374825 8.072244 18 6 0 -0.877194 7.027839 7.795463 19 6 0 2.820684 4.525182 11.313158 20 6 0 0.069106 6.385338 8.712504 21 6 0 -0.209317 6.270894 10.078624 22 6 0 0.686404 5.659994 10.934123 23 6 0 1.889787 5.153240 10.432617 24 6 0 2.181302 5.264764 9.070427 25 6 0 1.275658 5.875406 8.223235 26 6 0 0.192691 9.629685 2.811838 27 6 0 1.221285 9.171725 1.994925 28 6 0 1.317600 9.628096 0.693552 29 6 0 0.423884 10.533501 0.153351 30 6 0 -0.604489 11.000389 0.960184 31 6 0 -0.698073 10.542402 2.259032 32 1 0 4.029038 12.289352 4.960758 33 1 0 0.037733 12.824104 3.946508 34 1 0 0.992102 7.854213 5.328227 35 1 0 -2.085123 8.974999 4.125268 36 1 0 -2.727372 7.232169 8.981961 37 1 0 -1.127475 6.672795 10.482541 38 1 0 0.464572 5.578192 11.988079 39 1 0 3.110574 4.872140 8.684034 40 1 0 1.494820 5.956524 7.169180 41 1 0 1.937696 8.464906 2.381603 42 1 0 0.534347 10.864974 -0.868174 43 1 0 -1.329081 11.713581 0.596382 44 1 0 -0.907532 10.831477 5.209391 45 1 0 0.199137 9.920954 6.243257 46 1 0 -0.411964 6.452165 3.721612 47 1 0 -2.177923 6.518001 3.627566 48 1 0 -1.197604 7.387355 2.442078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849416 0.000000 3 F 8.626081 5.410560 0.000000 4 O 4.647119 4.215476 4.784507 0.000000 5 N 5.382597 3.402099 5.619245 3.012782 0.000000 6 N 6.201880 4.665756 5.724939 3.113890 1.348676 7 N 7.487720 4.499015 5.767123 4.818932 2.185701 8 N 2.551103 5.225456 7.390834 2.793796 4.523492 9 N 9.328388 12.568367 13.214930 9.002779 10.429996 10 C 7.364318 5.127022 5.782272 4.237934 2.077012 11 C 6.297091 3.288098 5.641214 4.141533 1.342585 12 C 3.966854 2.903840 5.893294 2.414971 1.442428 13 C 3.993463 2.856097 4.868941 1.405029 2.493535 14 C 2.844634 3.066382 5.789340 2.437342 3.822679 15 C 3.752965 3.991147 5.463775 2.909513 5.033116 16 C 1.731180 4.206361 7.104405 2.955999 4.301155 17 C 1.711879 6.243374 9.474364 4.990962 5.951708 18 C 2.538391 6.274971 8.760776 4.097615 5.467051 19 C 8.171609 11.458522 12.308481 7.974430 9.425832 20 C 3.975452 7.546926 9.488622 4.771184 6.242523 21 C 4.688218 8.631862 10.857716 6.108269 7.266805 22 C 6.059642 9.846502 11.669540 6.985019 8.200925 23 C 6.749051 10.107809 11.256826 6.767214 8.245994 24 C 6.283985 9.205610 9.944688 5.592336 7.362126 25 C 4.971892 7.896596 8.988695 4.459109 6.311311 26 C 5.204080 2.363748 3.615427 2.349602 2.869943 27 C 6.352219 3.613494 2.343365 2.640379 3.661727 28 C 7.503037 4.066538 1.344051 4.021513 4.603024 29 C 7.740855 3.611725 2.347415 4.930863 4.929669 30 C 6.833733 2.344131 3.602713 4.781159 4.368506 31 C 5.531121 1.355791 4.055043 3.669335 3.335021 32 H 8.283773 6.172453 6.164451 4.913736 3.115215 33 H 6.209094 2.657632 5.893539 4.682489 2.125890 34 H 4.138982 4.753353 5.717082 0.972583 3.451029 35 H 2.844841 2.359732 6.090075 3.348652 4.011419 36 H 2.442387 7.132663 10.547896 6.047992 6.851370 37 H 4.410495 8.649175 11.383140 6.625300 7.511839 38 H 6.753077 10.704916 12.721998 8.011774 9.059027 39 H 7.106783 9.642753 9.787935 5.758866 7.680073 40 H 4.915150 7.283412 7.967266 3.582044 5.776756 41 H 6.501320 4.497515 2.583741 2.248333 3.931156 42 H 8.764801 4.498139 2.587584 5.970553 5.889468 43 H 7.269767 2.557576 4.499266 5.745220 5.020732 44 H 3.696846 2.323771 6.411110 3.345478 2.051448 45 H 3.624935 3.890349 6.706614 2.569300 2.057695 46 H 4.223812 4.805381 5.409699 2.567282 5.213667 47 H 3.538339 4.576960 6.401367 3.903285 5.931510 48 H 4.648413 3.724879 4.678759 3.271746 5.180282 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850060 6.687979 0.000000 9 N 9.806792 12.012117 7.606830 0.000000 10 C 1.318929 1.355934 6.151937 10.862754 0.000000 11 C 2.201379 1.318640 5.760514 11.720510 2.082932 12 C 2.440272 3.587302 3.289140 9.910117 3.467999 13 C 3.198405 4.419648 2.953935 9.960765 4.224065 14 C 4.643612 5.818286 2.463279 10.008218 5.715125 15 C 5.691104 6.889040 3.133117 10.287474 6.726761 16 C 4.971694 6.463442 1.301527 8.865655 6.189029 17 C 6.463295 8.097413 2.300812 7.744388 7.715824 18 C 5.740650 7.617312 1.376348 6.843749 7.044934 19 C 8.882221 11.095524 6.465074 1.159408 9.992584 20 C 6.220242 8.288881 2.455741 5.377791 7.515572 21 C 7.228598 9.254316 3.729591 4.819510 8.481797 22 C 7.971415 10.079554 4.867788 3.501338 9.180535 23 C 7.830518 10.036544 5.070831 2.586425 9.011436 24 C 6.910861 9.155609 4.228672 3.501589 8.108476 25 C 6.047257 8.245344 2.849241 4.820646 7.316194 26 C 3.621612 4.165733 4.410020 11.310541 4.258803 27 C 4.001032 4.543253 5.167543 11.524649 4.470182 28 C 4.963420 4.962367 6.510225 12.849008 5.124877 29 C 5.550851 5.068452 7.178687 13.908863 5.573269 30 C 5.280521 4.723162 6.658415 13.740160 5.399192 31 C 4.366778 4.258905 5.336338 12.503163 4.762279 32 H 2.094521 2.144691 6.882831 10.891497 1.077437 33 H 3.224369 2.146985 6.088932 12.467875 3.140519 34 H 3.497004 5.416946 1.961620 8.143542 4.744217 35 H 5.063480 5.866844 3.314895 10.914435 6.006006 36 H 7.350858 8.954503 3.340548 7.705668 8.581806 37 H 7.624310 9.511519 4.075869 5.620151 8.857458 38 H 8.840933 10.899175 5.825713 3.483119 10.017887 39 H 7.088706 9.347361 4.861811 3.484106 8.220982 40 H 5.505122 7.690781 2.492032 5.632028 6.768392 41 H 3.954638 4.918610 4.919580 10.749662 4.542467 42 H 6.462223 5.754283 8.247164 14.916730 6.339074 43 H 6.035781 5.192013 7.413520 14.629937 6.057697 44 H 3.283724 3.899767 3.763633 10.633803 4.107066 45 H 2.618294 4.195339 2.695603 8.930908 3.814381 46 H 5.622650 7.074608 2.924678 9.531999 6.711088 47 H 6.652005 7.841444 3.442858 10.486314 7.718278 48 H 5.880043 6.795566 4.132841 11.228203 6.761222 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439179 1.547847 0.000000 14 C 4.696060 2.528905 1.560222 0.000000 15 C 5.866779 3.896900 2.549975 1.529058 0.000000 16 C 5.365713 2.892100 2.503825 1.499645 2.477762 17 C 7.054247 4.644506 4.772267 3.903892 4.682954 18 C 6.703028 4.263503 4.238443 3.656525 4.326042 19 C 10.730321 8.835978 8.881273 8.881462 9.192149 20 C 7.544372 5.242664 5.249879 4.912730 5.438219 21 C 8.531218 6.309891 6.508882 6.131035 6.725181 22 C 9.485319 7.381062 7.567872 7.321316 7.829457 23 C 9.563924 7.548625 7.585116 7.508342 7.869342 24 C 8.698336 6.686830 6.541511 6.558266 6.809047 25 C 7.652552 5.486664 5.287319 5.200099 5.508848 26 C 3.289531 2.527677 1.516853 2.516186 3.004281 27 C 4.022438 3.635816 2.525820 3.555065 3.568028 28 C 4.602970 4.770992 3.793498 4.696201 4.572146 29 C 4.614760 5.106146 4.334252 5.072558 5.081159 30 C 3.982059 4.384025 3.832056 4.406775 4.702426 31 C 3.266272 3.081945 2.546909 3.134035 3.707951 32 H 3.123128 4.454047 5.119049 6.635889 7.563706 33 H 1.077244 2.824391 3.702211 4.709057 5.898046 34 H 4.704351 2.636345 1.919524 2.479708 3.009582 35 H 4.634523 2.753618 2.157487 1.089612 2.153875 36 H 7.918895 5.584720 5.822016 4.936899 5.688626 37 H 8.707406 6.489334 6.815443 6.306799 7.009193 38 H 10.311605 8.253814 8.534819 8.253659 8.805347 39 H 9.001763 7.131111 6.870158 7.025393 7.144828 40 H 7.110105 4.979998 4.552561 4.566423 4.737528 41 H 4.530888 3.894654 2.722373 3.780401 3.654377 42 H 5.438142 6.153148 5.413603 6.115848 6.037417 43 H 4.437506 5.042198 4.676268 5.095361 5.453652 44 H 2.639329 1.086296 2.183238 2.663890 4.134567 45 H 3.272491 1.087351 2.157227 2.846421 4.213058 46 H 6.183525 4.174980 2.772046 2.157853 1.088361 47 H 6.752569 4.686186 3.498521 2.163478 1.088354 48 H 5.818331 4.236232 2.805390 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367381 0.000000 19 C 7.715940 6.598198 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714136 3.015060 2.496367 3.708435 1.398893 22 C 5.964671 4.392389 3.763910 2.446756 2.417182 23 C 6.305755 5.195478 4.257333 1.427017 2.791368 24 C 5.521171 4.938339 3.753447 2.446555 2.417678 25 C 4.140536 3.761287 2.479085 3.709155 1.398279 26 C 3.835226 6.192018 5.722829 10.258398 6.734903 27 C 4.828153 7.187981 6.530399 10.534605 7.363242 28 C 6.071602 8.466959 7.874999 11.877501 8.739440 29 C 6.522906 8.911627 8.507899 12.899063 9.517994 30 C 5.829130 8.135023 7.910535 12.682436 9.047148 31 C 4.500063 6.781969 6.560206 11.426538 7.714728 32 H 7.059095 8.501093 7.732411 10.104229 8.038285 33 H 5.474198 7.182810 7.017708 11.440474 8.010830 34 H 2.470614 4.214462 3.203812 7.088410 3.803004 35 H 2.117625 4.259867 4.326761 9.774128 5.691202 36 H 3.478433 1.076107 2.207416 6.598726 2.934284 37 H 4.825374 2.718520 2.721963 4.570571 2.155799 38 H 6.851483 5.050290 4.634634 2.667510 3.396655 39 H 6.157529 5.876036 4.619403 2.667716 3.397220 40 H 3.756290 4.032605 2.677012 4.580307 2.144386 41 H 4.848024 7.102761 6.268864 9.801723 6.920733 42 H 7.580102 9.971388 9.579910 13.921392 10.586453 43 H 6.474545 8.684547 8.601578 13.555180 9.809002 44 H 3.044639 4.662568 4.599604 9.535456 5.744021 45 H 2.631697 3.929796 3.455134 7.854347 4.314472 46 H 2.745163 4.782453 4.140544 8.473184 5.014468 47 H 2.699102 4.526518 4.395817 9.382203 5.560876 48 H 3.427872 5.713625 5.375003 10.150603 6.475094 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421629 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015564 9.053933 8.999720 7.885242 6.674627 27 C 8.706758 9.619127 9.369619 8.139331 7.047022 28 C 10.083743 11.000615 10.733178 9.484550 8.413119 29 C 10.820435 11.834062 11.694416 10.505349 9.356623 30 C 10.279603 11.387083 11.407784 10.316689 9.085830 31 C 8.923602 10.050466 10.126577 9.085118 7.826122 32 H 8.965380 9.529044 9.243469 8.345558 7.704775 33 H 8.978220 10.028559 10.214786 9.380461 8.252712 34 H 5.149425 6.027778 5.844304 4.703563 3.518118 35 H 6.802447 8.064187 8.377852 7.511513 6.139679 36 H 2.909866 4.235155 5.267306 5.289007 4.294266 37 H 1.080596 2.125993 3.378670 3.863240 3.393426 38 H 2.140088 1.080150 2.152042 3.399719 3.862673 39 H 3.863039 3.400031 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286585 9.087291 8.705645 7.418937 6.424055 42 H 11.894999 12.899967 12.734559 11.526084 10.397070 43 H 10.990434 12.148126 12.253599 11.212470 9.951776 44 H 6.707895 7.877654 8.206672 7.445589 6.197760 45 H 5.310350 6.355898 6.568115 5.796722 4.630947 46 H 6.362824 7.338545 7.212686 6.061747 4.842038 47 H 6.749269 7.894702 8.044723 7.085069 5.784491 48 H 7.780748 8.868376 8.852794 7.736758 6.467210 26 27 28 29 30 26 C 0.000000 27 C 1.391072 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390003 2.373277 2.711019 2.385951 1.380404 32 H 5.138992 5.138019 5.713426 6.260296 6.255845 33 H 3.393494 4.306895 4.736481 4.447923 3.557600 34 H 3.181756 3.591555 4.973211 5.854981 5.614920 35 H 2.709640 3.938197 4.876652 4.949764 4.038841 36 H 7.235003 8.256660 9.528903 9.938489 9.113452 37 H 8.326207 9.154286 10.513635 11.135705 10.472672 38 H 10.034535 10.646559 12.028953 12.830336 12.335216 39 H 8.101293 8.173128 9.470041 10.584983 10.536365 40 H 5.845859 6.097971 7.446180 8.444967 8.270386 41 H 2.141694 1.078126 2.141739 3.396441 3.861581 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862813 3.370996 2.159109 1.079828 44 H 2.898802 4.197551 5.176113 5.236888 4.263347 45 H 3.443764 4.433334 5.668858 6.124759 5.451775 46 H 3.360049 3.611780 4.716681 5.485292 5.324367 47 H 3.995973 4.611115 5.522663 5.913020 5.448157 48 H 2.664149 3.038906 3.795328 4.214941 3.949912 31 32 33 34 35 31 C 0.000000 32 H 5.718106 0.000000 33 H 2.931748 4.152732 0.000000 34 H 4.416221 5.387808 5.245930 0.000000 35 H 2.804192 7.004708 4.399327 3.488923 0.000000 36 H 7.763598 9.348489 8.016939 5.250828 5.199750 37 H 9.098590 9.414107 9.050747 5.696956 6.828774 38 H 10.984055 10.350281 10.832926 7.057774 8.936612 39 H 9.377543 8.349933 9.752960 4.964083 8.038101 40 H 7.067432 7.169665 7.724789 2.691292 5.585031 41 H 3.358316 5.064794 5.006135 3.154313 4.414027 42 H 3.376734 6.943931 5.221684 6.904318 5.947108 43 H 2.129375 6.934604 3.784810 6.532455 4.530394 44 H 2.971877 5.153342 2.541448 3.533671 2.451236 45 H 4.131008 4.682120 3.705318 2.395306 3.255542 46 H 4.353278 7.438463 6.391745 2.553106 3.054028 47 H 4.500960 8.579758 6.691620 3.837547 2.508616 48 H 3.199587 7.595467 5.774739 3.652756 2.478191 36 37 38 39 40 36 H 0.000000 37 H 2.263695 0.000000 38 H 4.686245 2.449370 0.000000 39 H 6.303976 4.943485 4.291450 0.000000 40 H 4.768684 4.285772 4.942300 2.466036 0.000000 41 H 8.176015 8.844893 10.138422 7.348759 5.423008 42 H 10.993691 12.213712 13.901013 11.567009 9.466491 43 H 9.610213 11.098933 13.062578 11.485903 9.182580 44 H 5.522601 6.719310 8.685061 7.983234 5.777303 45 H 4.826440 5.502906 7.206457 6.318574 4.272333 46 H 5.800068 6.802264 8.358625 6.287319 3.970794 47 H 5.429685 6.936721 8.818401 7.499662 5.132965 48 H 6.718210 8.072458 9.857080 7.990540 5.625115 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657507 6.246354 4.715470 0.000000 45 H 4.478284 7.181642 6.118509 1.767101 0.000000 46 H 3.371595 6.436965 6.187945 4.651607 4.331816 47 H 4.720295 6.816469 6.074755 4.766775 4.906357 48 H 3.315853 5.104043 4.705328 4.427657 4.776921 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389124 0.0704133 0.0657428 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6411179869 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6012661360 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= 0.000045 -0.000017 0.000017 Rot= 1.000000 0.000001 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3298. Iteration 1 A*A^-1 deviation from orthogonality is 3.14D-15 for 1363 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3298. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2372 623. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 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 0.000000207 0.000005627 0.000002175 2 9 0.000002943 0.000004246 0.000001909 3 9 -0.000002648 -0.000002430 -0.000001308 4 8 -0.000001071 -0.000001339 -0.000000636 5 7 0.000004481 -0.000001196 -0.000000144 6 7 0.000004342 -0.000003250 0.000000109 7 7 0.000007144 -0.000002613 0.000000569 8 7 -0.000001317 0.000001297 0.000000348 9 7 -0.000003539 -0.000007537 -0.000003234 10 6 0.000006545 -0.000005183 -0.000002235 11 6 0.000006466 -0.000001392 -0.000000014 12 6 0.000003242 0.000000627 0.000000655 13 6 0.000000094 0.000000913 0.000000250 14 6 -0.000001066 0.000003111 0.000001036 15 6 -0.000004027 0.000003357 0.000000726 16 6 -0.000001083 0.000003387 0.000000871 17 6 -0.000000074 0.000004095 0.000001575 18 6 -0.000001183 0.000001441 0.000000830 19 6 -0.000003209 -0.000005819 -0.000002657 20 6 -0.000001666 -0.000000241 -0.000000319 21 6 -0.000000840 0.000000020 -0.000000307 22 6 -0.000001552 -0.000001818 -0.000000835 23 6 -0.000002641 -0.000004032 -0.000001752 24 6 -0.000003375 -0.000004187 -0.000002216 25 6 -0.000003125 -0.000002260 -0.000001248 26 6 0.000000077 0.000000890 0.000000212 27 6 -0.000001479 -0.000000744 -0.000000251 28 6 -0.000001323 -0.000000699 -0.000000515 29 6 -0.000000118 0.000001035 0.000000397 30 6 0.000001234 0.000002724 0.000001469 31 6 0.000001702 0.000002422 0.000001179 32 1 0.000006553 -0.000006657 -0.000001666 33 1 0.000006923 0.000000872 0.000001183 34 1 -0.000001389 -0.000001124 -0.000000670 35 1 -0.000000030 0.000004659 0.000001850 36 1 0.000000132 0.000004802 0.000001838 37 1 0.000000185 0.000001527 0.000000596 38 1 -0.000000778 -0.000001720 -0.000000760 39 1 -0.000004386 -0.000005859 -0.000002788 40 1 -0.000003494 -0.000002537 -0.000001403 41 1 -0.000002234 -0.000002264 -0.000001128 42 1 -0.000000157 0.000001064 0.000000349 43 1 0.000002414 0.000004155 0.000001855 44 1 0.000004221 0.000002334 0.000001451 45 1 0.000003095 0.000000045 0.000000397 46 1 -0.000005022 0.000001757 0.000000053 47 1 -0.000004968 0.000005032 0.000001329 48 1 -0.000004207 0.000003463 0.000000876 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007537 RMS 0.000002789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000585 RMS 0.000000099 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= 2.41D-11 DEPred=-4.17D-11 R=-5.78D-01 Trust test=-5.78D-01 RLast= 1.61D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 0 ITU= -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-2.47134936D-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: 0.41554 0.58446 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002617 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 -0.00000 -0.00000 0.00000 -0.00000 3.27146 R2 3.23498 0.00000 0.00000 0.00000 0.00000 3.23498 R3 2.56207 -0.00000 -0.00000 -0.00000 -0.00000 2.56207 R4 2.53989 0.00000 -0.00000 0.00000 -0.00000 2.53989 R5 2.65512 -0.00000 -0.00000 0.00000 -0.00000 2.65512 R6 1.83791 -0.00000 0.00000 0.00000 0.00000 1.83791 R7 2.54863 0.00000 0.00000 -0.00000 0.00000 2.54863 R8 2.53712 -0.00000 -0.00000 0.00000 -0.00000 2.53712 R9 2.72579 -0.00000 -0.00000 -0.00000 -0.00000 2.72579 R10 2.49241 0.00000 -0.00000 0.00000 0.00000 2.49241 R11 2.56234 0.00000 0.00000 -0.00000 0.00000 2.56234 R12 2.49187 0.00000 -0.00000 0.00000 -0.00000 2.49187 R13 2.45953 0.00000 0.00000 -0.00000 0.00000 2.45953 R14 2.60092 0.00000 -0.00000 0.00000 0.00000 2.60092 R15 2.19096 0.00000 0.00000 0.00000 0.00000 2.19096 R16 2.03606 0.00000 0.00000 -0.00000 0.00000 2.03606 R17 2.03570 -0.00000 -0.00000 0.00000 -0.00000 2.03570 R18 2.92501 0.00000 -0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 -0.00000 -0.00000 -0.00000 2.05280 R20 2.05480 -0.00000 0.00000 -0.00000 0.00000 2.05480 R21 2.94839 -0.00000 -0.00000 0.00000 0.00000 2.94839 R22 2.86644 -0.00000 0.00000 -0.00000 0.00000 2.86644 R23 2.88950 0.00000 -0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 -0.00000 -0.00000 -0.00000 -0.00000 2.83392 R25 2.05907 -0.00000 -0.00000 -0.00000 -0.00000 2.05907 R26 2.05670 0.00000 0.00000 -0.00000 0.00000 2.05670 R27 2.05669 -0.00000 -0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58397 -0.00000 -0.00000 0.00000 -0.00000 2.58397 R30 2.03355 -0.00000 -0.00000 0.00000 -0.00000 2.03355 R31 2.77040 -0.00000 -0.00000 0.00000 -0.00000 2.77040 R32 2.69667 0.00000 0.00000 -0.00000 0.00000 2.69667 R33 2.64353 -0.00000 -0.00000 0.00000 -0.00000 2.64352 R34 2.64236 -0.00000 -0.00000 0.00000 -0.00000 2.64236 R35 2.60987 0.00000 0.00000 -0.00000 0.00000 2.60987 R36 2.04203 -0.00000 -0.00000 0.00000 -0.00000 2.04203 R37 2.64321 0.00000 0.00000 -0.00000 0.00000 2.64321 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64087 0.00000 0.00000 -0.00000 0.00000 2.64087 R40 2.61221 0.00000 0.00000 -0.00000 0.00000 2.61221 R41 2.04143 0.00000 0.00000 -0.00000 0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62874 -0.00000 -0.00000 -0.00000 -0.00000 2.62874 R44 2.62672 -0.00000 -0.00000 -0.00000 -0.00000 2.62672 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 -0.00000 0.00000 -0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 -0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 -0.00000 0.00000 0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85433 -0.00000 0.00000 0.00000 0.00000 1.85433 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12737 -0.00000 -0.00000 0.00000 -0.00000 2.12737 A5 2.23743 0.00000 0.00000 0.00000 0.00000 2.23743 A6 1.78478 0.00000 -0.00000 0.00000 0.00000 1.78478 A7 1.78531 0.00000 0.00000 -0.00000 0.00000 1.78531 A8 1.95806 0.00000 0.00000 -0.00000 0.00000 1.95806 A9 2.01154 -0.00000 -0.00000 0.00000 -0.00000 2.01154 A10 2.12122 0.00000 -0.00000 0.00000 -0.00000 2.12122 A11 2.15039 0.00000 0.00000 -0.00000 0.00000 2.15040 A12 1.92736 0.00000 -0.00000 0.00000 0.00000 1.92736 A13 2.13895 0.00000 -0.00000 -0.00000 -0.00000 2.13894 A14 2.21680 -0.00000 0.00000 -0.00000 0.00000 2.21680 A15 1.97138 0.00000 -0.00000 0.00000 -0.00000 1.97138 A16 1.87805 -0.00000 0.00000 -0.00000 0.00000 1.87805 A17 1.88557 -0.00000 -0.00000 -0.00000 -0.00000 1.88557 A18 1.93271 -0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.89600 0.00000 -0.00000 -0.00000 -0.00000 1.89600 A20 1.89845 -0.00000 0.00000 0.00000 0.00000 1.89845 A21 1.91363 0.00000 -0.00000 -0.00000 -0.00000 1.91363 A22 1.92781 -0.00000 0.00000 -0.00000 0.00000 1.92781 A23 1.86737 0.00000 -0.00000 -0.00000 -0.00000 1.86737 A24 1.90082 -0.00000 -0.00000 0.00000 -0.00000 1.90082 A25 1.93953 0.00000 0.00000 0.00000 0.00000 1.93953 A26 1.91474 -0.00000 -0.00000 0.00000 -0.00000 1.91474 A27 1.94185 0.00000 0.00000 0.00000 0.00000 1.94185 A28 1.91655 -0.00000 -0.00000 -0.00000 -0.00000 1.91654 A29 1.87956 -0.00000 -0.00000 0.00000 -0.00000 1.87956 A30 1.91611 -0.00000 -0.00000 0.00000 0.00000 1.91611 A31 1.91165 -0.00000 0.00000 0.00000 0.00000 1.91165 A32 1.89729 0.00000 0.00000 0.00000 0.00000 1.89729 A33 1.91840 0.00000 -0.00000 0.00000 -0.00000 1.91840 A34 1.92619 -0.00000 -0.00000 0.00000 -0.00000 1.92619 A35 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A36 1.89860 0.00000 -0.00000 -0.00000 -0.00000 1.89860 A37 1.89715 -0.00000 0.00000 -0.00000 -0.00000 1.89715 A38 1.89412 0.00000 0.00000 -0.00000 0.00000 1.89412 A39 1.98586 -0.00000 -0.00000 0.00000 -0.00000 1.98586 A40 2.15091 0.00000 0.00000 0.00000 0.00000 2.15092 A41 2.14637 -0.00000 -0.00000 -0.00000 -0.00000 2.14637 A42 1.92942 0.00000 -0.00000 -0.00000 -0.00000 1.92942 A43 2.10526 -0.00000 0.00000 0.00000 0.00000 2.10526 A44 2.24839 -0.00000 -0.00000 -0.00000 -0.00000 2.24839 A45 1.98930 -0.00000 -0.00000 0.00000 0.00000 1.98930 A46 2.08563 -0.00000 -0.00000 -0.00000 -0.00000 2.08563 A47 2.20822 0.00000 0.00000 -0.00000 0.00000 2.20822 A48 2.11560 0.00000 0.00000 -0.00000 0.00000 2.11560 A49 2.09200 -0.00000 -0.00000 -0.00000 -0.00000 2.09200 A50 2.07558 0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 0.00000 -0.00000 -0.00000 -0.00000 2.10834 A52 2.09869 -0.00000 -0.00000 -0.00000 -0.00000 2.09869 A53 2.07607 -0.00000 0.00000 0.00000 0.00000 2.07607 A54 2.08995 -0.00000 -0.00000 0.00000 -0.00000 2.08995 A55 2.09985 0.00000 0.00000 -0.00000 0.00000 2.09985 A56 2.09336 -0.00000 -0.00000 0.00000 -0.00000 2.09336 A57 2.09376 0.00000 0.00000 -0.00000 0.00000 2.09376 A58 2.09498 0.00000 -0.00000 -0.00000 -0.00000 2.09498 A59 2.09444 -0.00000 -0.00000 0.00000 -0.00000 2.09444 A60 2.08976 -0.00000 -0.00000 0.00000 -0.00000 2.08976 A61 2.09333 0.00000 -0.00000 0.00000 -0.00000 2.09333 A62 2.10009 0.00000 0.00000 -0.00000 0.00000 2.10009 A63 2.10828 0.00000 0.00000 -0.00000 -0.00000 2.10828 A64 2.08217 -0.00000 -0.00000 -0.00000 -0.00000 2.08217 A65 2.09272 -0.00000 0.00000 0.00000 0.00000 2.09272 A66 2.10367 0.00000 -0.00000 0.00000 -0.00000 2.10367 A67 2.13468 -0.00000 0.00000 -0.00000 0.00000 2.13468 A68 2.04482 0.00000 -0.00000 -0.00000 -0.00000 2.04482 A69 2.08939 0.00000 0.00000 0.00000 0.00000 2.08939 A70 2.09042 0.00000 -0.00000 -0.00000 -0.00000 2.09042 A71 2.10338 -0.00000 -0.00000 0.00000 -0.00000 2.10338 A72 2.06839 0.00000 0.00000 0.00000 0.00000 2.06839 A73 2.07459 0.00000 0.00000 -0.00000 0.00000 2.07459 A74 2.14020 -0.00000 -0.00000 -0.00000 -0.00000 2.14020 A75 2.06263 -0.00000 0.00000 -0.00000 0.00000 2.06263 A76 2.09992 0.00000 -0.00000 0.00000 -0.00000 2.09992 A77 2.12063 0.00000 0.00000 0.00000 0.00000 2.12063 A78 2.07782 -0.00000 -0.00000 0.00000 -0.00000 2.07782 A79 2.12174 -0.00000 -0.00000 0.00000 -0.00000 2.12174 A80 2.08362 0.00000 0.00000 -0.00000 0.00000 2.08362 A81 2.07383 -0.00000 0.00000 -0.00000 0.00000 2.07383 A82 2.05767 -0.00000 -0.00000 0.00000 -0.00000 2.05767 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14146 0.00000 0.00000 -0.00000 0.00000 3.14146 A85 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D1 0.00054 0.00000 -0.00000 0.00000 -0.00000 0.00054 D2 3.13292 -0.00000 0.00000 0.00000 0.00000 3.13292 D3 0.00533 -0.00000 -0.00000 -0.00000 -0.00000 0.00533 D4 -3.12095 0.00000 0.00000 0.00000 0.00000 -3.12095 D5 1.24343 -0.00000 0.00001 0.00000 0.00001 1.24345 D6 -0.85141 -0.00000 0.00001 0.00000 0.00001 -0.85140 D7 -2.93465 0.00000 0.00001 0.00000 0.00001 -2.93463 D8 0.00645 -0.00000 -0.00000 0.00000 -0.00000 0.00645 D9 3.07608 -0.00000 -0.00000 0.00000 -0.00000 3.07608 D10 -0.00818 -0.00000 -0.00000 0.00000 -0.00000 -0.00818 D11 -3.13728 0.00000 0.00000 -0.00000 0.00000 -3.13728 D12 -3.07202 -0.00000 -0.00000 0.00000 -0.00000 -3.07202 D13 0.08207 0.00000 0.00000 -0.00000 0.00000 0.08207 D14 -1.34766 -0.00000 -0.00003 0.00000 -0.00003 -1.34769 D15 2.79694 -0.00000 -0.00003 0.00000 -0.00003 2.79691 D16 0.74995 -0.00000 -0.00003 0.00000 -0.00003 0.74992 D17 1.70773 -0.00000 -0.00003 0.00000 -0.00003 1.70770 D18 -0.43086 -0.00000 -0.00003 0.00000 -0.00003 -0.43089 D19 -2.47785 -0.00000 -0.00003 0.00000 -0.00003 -2.47788 D20 -0.00288 0.00000 0.00001 -0.00000 0.00001 -0.00287 D21 3.13049 -0.00000 -0.00000 0.00000 -0.00000 3.13049 D22 -0.00179 -0.00000 -0.00001 0.00000 -0.00001 -0.00180 D23 -3.13501 0.00000 0.00000 0.00000 0.00000 -3.13501 D24 0.00588 0.00000 0.00001 -0.00000 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Maximum Force 0.000001 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=-5.256517D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902570 8.103139 6.706888 2 9 0 -1.698129 11.030778 3.033327 3 9 0 2.321045 9.169919 -0.074342 4 8 0 1.177343 8.315331 4.492181 5 7 0 1.079678 11.286610 4.980817 6 7 0 2.365404 11.070299 5.325850 7 7 0 2.158761 13.024918 4.211951 8 7 0 -0.480472 7.326289 6.511769 9 7 0 3.576958 4.014980 12.028683 10 6 0 2.968352 12.140014 4.844457 11 6 0 0.977432 12.448238 4.315458 12 6 0 0.046921 10.313773 5.240816 13 6 0 0.063493 9.133603 4.239441 14 6 0 -1.258092 8.319203 4.395838 15 6 0 -1.262411 7.089520 3.487060 16 6 0 -1.427849 7.895331 5.824281 17 6 0 -2.170520 7.374851 8.072256 18 6 0 -0.877187 7.027850 7.795469 19 6 0 2.820680 4.525145 11.313140 20 6 0 0.069111 6.385339 8.712504 21 6 0 -0.209302 6.270906 10.078627 22 6 0 0.686416 5.659994 10.934120 23 6 0 1.889787 5.153217 10.432605 24 6 0 2.181291 5.264730 9.070412 25 6 0 1.275649 5.875384 8.223226 26 6 0 0.192689 9.629688 2.811838 27 6 0 1.221290 9.171729 1.994932 28 6 0 1.317606 9.628088 0.693555 29 6 0 0.423884 10.533480 0.153343 30 6 0 -0.604496 11.000367 0.960168 31 6 0 -0.698081 10.542392 2.259020 32 1 0 4.029020 12.289380 4.960825 33 1 0 0.037743 12.824091 3.946443 34 1 0 0.992101 7.854235 5.328239 35 1 0 -2.085124 8.974994 4.125266 36 1 0 -2.727357 7.232203 8.981976 37 1 0 -1.127449 6.672825 10.482551 38 1 0 0.464593 5.578200 11.988078 39 1 0 3.110552 4.872088 8.684012 40 1 0 1.494802 5.956494 7.169168 41 1 0 1.937705 8.464920 2.381619 42 1 0 0.534347 10.864945 -0.868185 43 1 0 -1.329092 11.713550 0.596356 44 1 0 -0.907550 10.831496 5.209371 45 1 0 0.199108 9.920980 6.243256 46 1 0 -0.411944 6.452172 3.721628 47 1 0 -2.177903 6.517992 3.627578 48 1 0 -1.197589 7.387347 2.442087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849413 0.000000 3 F 8.626080 5.410560 0.000000 4 O 4.647111 4.215477 4.784506 0.000000 5 N 5.382576 3.402114 5.619253 3.012773 0.000000 6 N 6.201844 4.665782 5.724987 3.113895 1.348677 7 N 7.487703 4.499039 5.767119 4.818912 2.185701 8 N 2.551103 5.225466 7.390827 2.793796 4.523498 9 N 9.328388 12.568389 13.214913 9.002779 10.430025 10 C 7.364288 5.127050 5.782305 4.237925 2.077012 11 C 6.297082 3.288112 5.641189 4.141511 1.342585 12 C 3.966834 2.903843 5.893296 2.414970 1.442428 13 C 3.993455 2.856098 4.868940 1.405029 2.493534 14 C 2.844635 3.066384 5.789338 2.437343 3.822680 15 C 3.752978 3.991145 5.463771 2.909516 5.033117 16 C 1.731180 4.206365 7.104402 2.955996 4.301151 17 C 1.711879 6.243377 9.474358 4.990954 5.951693 18 C 2.538391 6.274980 8.760768 4.097611 5.467049 19 C 8.171609 11.458542 12.308464 7.974431 9.425858 20 C 3.975452 7.546939 9.488611 4.771182 6.242531 21 C 4.688219 8.631874 10.857703 6.108260 7.266804 22 C 6.059643 9.846518 11.669525 6.985013 8.200932 23 C 6.749051 10.107828 11.256811 6.767213 8.246016 24 C 6.283984 9.205629 9.944674 5.592341 7.362159 25 C 4.971890 7.896613 8.988684 4.459115 6.311339 26 C 5.204075 2.363748 3.615427 2.349602 2.869950 27 C 6.352215 3.613493 2.343365 2.640379 3.661732 28 C 7.503035 4.066538 1.344051 4.021513 4.603034 29 C 7.740854 3.611725 2.347415 4.930862 4.929684 30 C 6.833731 2.344130 3.602713 4.781159 4.368524 31 C 5.531118 1.355791 4.055043 3.669335 3.335037 32 H 8.283737 6.172485 6.164506 4.913731 3.115215 33 H 6.209098 2.657631 5.893484 4.682460 2.125890 34 H 4.138972 4.753355 5.717079 0.972583 3.451025 35 H 2.844842 2.359734 6.090076 3.348652 4.011423 36 H 2.442387 7.132665 10.547890 6.047984 6.851351 37 H 4.410497 8.649183 11.383126 6.625287 7.511824 38 H 6.753079 10.704931 12.721982 8.011765 9.059028 39 H 7.106782 9.642775 9.787922 5.758877 7.680117 40 H 4.915147 7.283430 7.967258 3.582060 5.776794 41 H 6.501315 4.497515 2.583741 2.248332 3.931155 42 H 8.764800 4.498138 2.587584 5.970553 5.889484 43 H 7.269766 2.557575 4.499266 5.745220 5.020752 44 H 3.696836 2.323768 6.411106 3.345478 2.051449 45 H 3.624901 3.890348 6.706619 2.569302 2.057694 46 H 4.223824 4.805379 5.409691 2.567284 5.213663 47 H 3.538359 4.576959 6.401363 3.903286 5.931510 48 H 4.648424 3.724875 4.678756 3.271749 5.180285 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850055 6.687981 0.000000 9 N 9.806802 12.012142 7.606828 0.000000 10 C 1.318929 1.355934 6.151932 10.862765 0.000000 11 C 2.201379 1.318640 5.760523 11.720546 2.082932 12 C 2.440272 3.587302 3.289154 9.910151 3.467998 13 C 3.198418 4.419642 2.953939 9.960774 4.224069 14 C 4.643617 5.818286 2.463278 10.008215 5.715128 15 C 5.691116 6.889037 3.133107 10.287449 6.726765 16 C 4.971682 6.463438 1.301527 8.865654 6.189020 17 C 6.463257 8.097400 2.300812 7.744388 7.715793 18 C 5.740629 7.617310 1.376348 6.843749 7.044917 19 C 8.882227 11.095546 6.465073 1.159408 9.992591 20 C 6.220229 8.288886 2.455740 5.377791 7.515561 21 C 7.228567 9.254312 3.729590 4.819510 8.481771 22 C 7.971393 10.079557 4.867787 3.501338 9.180516 23 C 7.830519 10.036561 5.070830 2.586425 9.011439 24 C 6.910882 9.155636 4.228671 3.501589 8.108495 25 C 6.047272 8.245366 2.849240 4.820646 7.316209 26 C 3.621644 4.165734 4.410021 11.310546 4.258824 27 C 4.001072 4.543246 5.167539 11.524642 4.470205 28 C 4.963468 4.962369 6.510222 12.848999 5.124912 29 C 5.550901 5.068467 7.178686 13.908861 5.573313 30 C 5.280566 4.723186 6.658417 13.740168 5.399235 31 C 4.366815 4.258922 5.336342 12.503175 4.762311 32 H 2.094521 2.144691 6.882821 10.891495 1.077437 33 H 3.224369 2.146985 6.088947 12.467922 3.140519 34 H 3.497004 5.416932 1.961618 8.143545 4.744208 35 H 5.063488 5.866853 3.314896 10.914436 6.006015 36 H 7.350814 8.954487 3.340548 7.705668 8.581769 37 H 7.624262 9.511503 4.075868 5.620152 8.857417 38 H 8.840901 10.899173 5.825712 3.483119 10.017860 39 H 7.088746 9.347399 4.861810 3.484106 8.221018 40 H 5.505159 7.690812 2.492031 5.632028 6.768423 41 H 3.954671 4.918594 4.919573 10.749649 4.542480 42 H 6.462276 5.754302 8.247162 14.916726 6.339122 43 H 6.035825 5.192045 7.413523 14.629949 6.057744 44 H 3.283720 3.899770 3.763657 10.633847 4.107066 45 H 2.618284 4.195339 2.695617 8.930950 3.814375 46 H 5.622658 7.074597 2.924665 9.531967 6.711087 47 H 6.652013 7.841443 3.442844 10.486280 7.718281 48 H 5.880064 6.795566 4.132832 11.228178 6.761235 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439167 1.547847 0.000000 14 C 4.696058 2.528905 1.560222 0.000000 15 C 5.866771 3.896899 2.549975 1.529057 0.000000 16 C 5.365713 2.892099 2.503824 1.499645 2.477762 17 C 7.054245 4.644498 4.772262 3.903892 4.682958 18 C 6.703036 4.263510 4.238444 3.656525 4.326036 19 C 10.730354 8.836010 8.881282 8.881459 9.192126 20 C 7.544388 5.242681 5.249883 4.912729 5.438206 21 C 8.531230 6.309901 6.508882 6.131034 6.725172 22 C 9.485337 7.381079 7.567874 7.321314 7.829443 23 C 9.563953 7.548653 7.585123 7.508340 7.869321 24 C 8.698370 6.686866 6.541523 6.558262 6.809021 25 C 7.652581 5.486697 5.287330 5.200096 5.508824 26 C 3.289517 2.527678 1.516853 2.516186 3.004279 27 C 4.022414 3.635818 2.525820 3.555064 3.568026 28 C 4.602950 4.770995 3.793498 4.696200 4.572142 29 C 4.614750 5.106149 4.334252 5.072557 5.081154 30 C 3.982060 4.384028 3.832056 4.406774 4.702421 31 C 3.266272 3.081948 2.546910 3.134034 3.707948 32 H 3.123128 4.454047 5.119056 6.635893 7.563715 33 H 1.077244 2.824390 3.702191 4.709051 5.898029 34 H 4.704339 2.636349 1.919525 2.479705 3.009577 35 H 4.634528 2.753616 2.157486 1.089612 2.153875 36 H 7.918893 5.584709 5.822010 4.936899 5.688632 37 H 8.707408 6.489333 6.815438 6.306799 7.009190 38 H 10.311620 8.253826 8.534820 8.253657 8.805336 39 H 9.001805 7.131155 6.870174 7.025389 7.144797 40 H 7.110138 4.980039 4.552578 4.566418 4.737498 41 H 4.530859 3.894654 2.722372 3.780401 3.654376 42 H 5.438134 6.153152 5.413603 6.115847 6.037411 43 H 4.437515 5.042201 4.676269 5.095360 5.453647 44 H 2.639335 1.086296 2.183238 2.663894 4.134570 45 H 3.272495 1.087351 2.157227 2.846414 4.213054 46 H 6.183511 4.174979 2.772046 2.157853 1.088361 47 H 6.752565 4.686186 3.498521 2.163478 1.088354 48 H 5.818321 4.236232 2.805391 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715939 6.598199 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714136 3.015062 2.496367 3.708435 1.398893 22 C 5.964671 4.392390 3.763910 2.446757 2.417182 23 C 6.305755 5.195478 4.257333 1.427017 2.791368 24 C 5.521170 4.938338 3.753447 2.446555 2.417678 25 C 4.140534 3.761286 2.479084 3.709155 1.398279 26 C 3.835225 6.192015 5.722829 10.258402 6.734904 27 C 4.828151 7.187976 6.530394 10.534599 7.363237 28 C 6.071599 8.466955 7.874994 11.877493 8.739434 29 C 6.522905 8.911625 8.507898 12.899061 9.517993 30 C 5.829130 8.135023 7.910537 12.682443 9.047151 31 C 4.500064 6.781969 6.560210 11.426549 7.714734 32 H 7.059082 8.501052 7.732385 10.104223 8.038263 33 H 5.474204 7.182825 7.017728 11.440518 8.010858 34 H 2.470608 4.214452 3.203806 7.088411 3.803001 35 H 2.117625 4.259869 4.326762 9.774129 5.691203 36 H 3.478433 1.076107 2.207416 6.598727 2.934284 37 H 4.825375 2.718522 2.721963 4.570572 2.155799 38 H 6.851484 5.050291 4.634634 2.667511 3.396655 39 H 6.157527 5.876035 4.619403 2.667716 3.397220 40 H 3.756288 4.032603 2.677011 4.580307 2.144386 41 H 4.848021 7.102753 6.268856 9.801710 6.920723 42 H 7.580101 9.971387 9.579908 13.921388 10.586450 43 H 6.474546 8.684548 8.601583 13.555191 9.809009 44 H 3.044649 4.662574 4.599624 9.535499 5.744050 45 H 2.631688 3.929777 3.455138 7.854387 4.314492 46 H 2.745163 4.782456 4.140535 8.473154 5.014451 47 H 2.699102 4.526525 4.395808 9.382171 5.560858 48 H 3.427872 5.713629 5.374997 10.150580 6.475082 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421629 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015563 9.053933 8.999723 7.885249 6.674633 27 C 8.706750 9.619119 9.369613 8.139328 7.047020 28 C 10.083735 11.000606 10.733171 9.484544 8.413114 29 C 10.820432 11.834059 11.694415 10.505348 9.356622 30 C 10.279605 11.387088 11.407790 10.316695 9.085836 31 C 8.923607 10.050473 10.126586 9.085128 7.826131 32 H 8.965339 9.529009 9.243458 8.345569 7.704782 33 H 8.978249 10.028594 10.214826 9.380501 8.252746 34 H 5.149417 6.027772 5.844304 4.703570 3.518125 35 H 6.802449 8.064190 8.377853 7.511513 6.139679 36 H 2.909869 4.235157 5.267307 5.289006 4.294265 37 H 1.080595 2.125993 3.378670 3.863240 3.393426 38 H 2.140088 1.080150 2.152042 3.399719 3.862673 39 H 3.863039 3.400031 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286572 9.087277 8.705633 7.418928 6.424047 42 H 11.894996 12.899963 12.734556 11.526081 10.397067 43 H 10.990440 12.148135 12.253609 11.212479 9.951784 44 H 6.707919 7.877684 8.206711 7.445633 6.197800 45 H 5.310359 6.355917 6.568151 5.796768 4.630990 46 H 6.362811 7.338527 7.212659 6.061714 4.842007 47 H 6.749258 7.894685 8.044694 7.085032 5.784458 48 H 7.780740 8.868363 8.852774 7.736733 6.467187 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390003 2.373277 2.711019 2.385951 1.380404 32 H 5.139022 5.138056 5.713479 6.260358 6.255900 33 H 3.393457 4.306846 4.736430 4.447877 3.557566 34 H 3.181755 3.591552 4.973208 5.854979 5.614919 35 H 2.709641 3.938198 4.876653 4.949765 4.038842 36 H 7.234999 8.256655 9.528899 9.938487 9.113452 37 H 8.326202 9.154276 10.513625 11.135701 10.472673 38 H 10.034534 10.646549 12.028943 12.830332 12.335220 39 H 8.101303 8.173127 9.470036 10.584983 10.536373 40 H 5.845868 6.097971 7.446178 8.444967 8.270392 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898799 4.197547 5.176109 5.236884 4.263343 45 H 3.443766 4.433338 5.668863 6.124763 5.451777 46 H 3.360046 3.611775 4.716674 5.485285 5.324361 47 H 3.995972 4.611113 5.522660 5.913016 5.448153 48 H 2.664148 3.038905 3.795325 4.214935 3.949906 31 32 33 34 35 31 C 0.000000 32 H 5.718147 0.000000 33 H 2.931721 4.152732 0.000000 34 H 4.416221 5.387800 5.245916 0.000000 35 H 2.804193 7.004719 4.399329 3.488920 0.000000 36 H 7.763598 9.348440 8.016956 5.250818 5.199752 37 H 9.098592 9.414049 9.050771 5.696943 6.828778 38 H 10.984061 10.350235 10.832961 7.057766 8.936615 39 H 9.377555 8.349965 9.753003 4.964096 8.038100 40 H 7.067442 7.169692 7.724822 2.691310 5.585029 41 H 3.358316 5.064820 5.006087 3.154310 4.414027 42 H 3.376734 6.943999 5.221639 6.904316 5.947109 43 H 2.129375 6.934663 3.784788 6.532455 4.530395 44 H 2.971874 5.153341 2.541457 3.533678 2.451238 45 H 4.131009 4.682112 3.705327 2.395314 3.255532 46 H 4.353274 7.438466 6.391722 2.553100 3.054028 47 H 4.500957 8.579765 6.691610 3.837541 2.508617 48 H 3.199583 7.595487 5.774714 3.652753 2.478191 36 37 38 39 40 36 H 0.000000 37 H 2.263699 0.000000 38 H 4.686248 2.449370 0.000000 39 H 6.303975 4.943485 4.291451 0.000000 40 H 4.768682 4.285771 4.942301 2.466037 0.000000 41 H 8.176008 8.844878 10.138405 7.348752 5.423005 42 H 10.993690 12.213708 13.901009 11.567006 9.466489 43 H 9.610215 11.098938 13.062586 11.485914 9.182588 44 H 5.522604 6.719325 8.685088 7.983283 5.777347 45 H 4.826418 5.502898 7.206469 6.318631 4.272386 46 H 5.800073 6.802258 8.358609 6.287280 3.970756 47 H 5.429694 6.936720 8.818388 7.499619 5.132923 48 H 6.718215 8.072455 9.857070 7.990509 5.625087 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657504 6.246350 4.715467 0.000000 45 H 4.478288 7.181647 6.118511 1.767101 0.000000 46 H 3.371591 6.436957 6.187939 4.651611 4.331814 47 H 4.720294 6.816464 6.074751 4.766779 4.906351 48 H 3.315854 5.104037 4.705321 4.427657 4.776918 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389122 0.0704132 0.0657428 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6406620320 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6008101891 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= -0.000023 0.000011 -0.000011 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2536. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2924 878. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2536. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1362 9. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000120 0.000005648 0.000002186 2 9 0.000002880 0.000004270 0.000002001 3 9 -0.000002741 -0.000002383 -0.000001242 4 8 -0.000001051 -0.000001315 -0.000000650 5 7 0.000004812 -0.000001175 0.000000084 6 7 0.000004612 -0.000003708 -0.000000866 7 7 0.000007259 -0.000003025 -0.000000263 8 7 -0.000001416 0.000001240 0.000000321 9 7 -0.000003648 -0.000007409 -0.000003323 10 6 0.000006200 -0.000004810 -0.000001003 11 6 0.000006356 -0.000000901 0.000000384 12 6 0.000003144 0.000000580 0.000000620 13 6 0.000000251 0.000000708 0.000000334 14 6 -0.000001127 0.000003172 0.000001081 15 6 -0.000004028 0.000003372 0.000000793 16 6 -0.000000937 0.000003175 0.000001107 17 6 -0.000000271 0.000004012 0.000001491 18 6 -0.000001089 0.000001693 0.000000531 19 6 -0.000003127 -0.000005933 -0.000002581 20 6 -0.000001630 -0.000000249 -0.000000294 21 6 -0.000000894 -0.000000033 -0.000000129 22 6 -0.000001433 -0.000001866 -0.000000890 23 6 -0.000002664 -0.000003972 -0.000001902 24 6 -0.000003421 -0.000004191 -0.000002064 25 6 -0.000002901 -0.000002348 -0.000001267 26 6 0.000000210 0.000000825 0.000000342 27 6 -0.000001248 -0.000000847 -0.000000491 28 6 -0.000001291 -0.000000767 -0.000000426 29 6 -0.000000068 0.000001041 0.000000385 30 6 0.000001347 0.000002762 0.000001205 31 6 0.000001391 0.000002661 0.000001198 32 1 0.000006569 -0.000006655 -0.000001754 33 1 0.000006832 0.000000887 0.000001190 34 1 -0.000001336 -0.000001170 -0.000000613 35 1 -0.000000113 0.000004742 0.000001804 36 1 0.000000117 0.000004816 0.000001867 37 1 0.000000157 0.000001536 0.000000608 38 1 -0.000000797 -0.000001718 -0.000000740 39 1 -0.000004418 -0.000005814 -0.000002782 40 1 -0.000003502 -0.000002509 -0.000001400 41 1 -0.000002292 -0.000002236 -0.000001148 42 1 -0.000000171 0.000001067 0.000000378 43 1 0.000002423 0.000004145 0.000001897 44 1 0.000004022 0.000002348 0.000001396 45 1 0.000003109 0.000000062 0.000000420 46 1 -0.000005013 0.000001756 0.000000063 47 1 -0.000004970 0.000005025 0.000001323 48 1 -0.000004212 0.000003494 0.000000823 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007409 RMS 0.000002782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000099 RMS 0.000000017 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= -2.36D-11 DEPred=-5.26D-11 R= 4.50D-01 Trust test= 4.50D-01 RLast= 9.39D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-3.13835166D-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= 2.18302828D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000934 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 -0.00000 0.00000 -0.00000 -0.00000 3.27146 R2 3.23498 -0.00000 0.00000 -0.00000 -0.00000 3.23498 R3 2.56207 0.00000 0.00000 -0.00000 -0.00000 2.56207 R4 2.53989 -0.00000 0.00000 -0.00000 -0.00000 2.53989 R5 2.65512 -0.00000 0.00000 -0.00000 -0.00000 2.65512 R6 1.83791 0.00000 0.00000 -0.00000 -0.00000 1.83791 R7 2.54863 0.00000 0.00000 -0.00000 -0.00000 2.54863 R8 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R9 2.72579 0.00000 0.00000 0.00000 0.00000 2.72579 R10 2.49241 -0.00000 0.00000 -0.00000 -0.00000 2.49241 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49187 -0.00000 0.00000 -0.00000 -0.00000 2.49187 R13 2.45953 0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19096 -0.00000 0.00000 -0.00000 -0.00000 2.19096 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05480 0.00000 0.00000 0.00000 0.00000 2.05480 R21 2.94839 -0.00000 0.00000 -0.00000 -0.00000 2.94839 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05907 0.00000 0.00000 0.00000 0.00000 2.05907 R26 2.05670 0.00000 0.00000 0.00000 0.00000 2.05670 R27 2.05669 -0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58397 0.00000 0.00000 0.00000 0.00000 2.58397 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69667 0.00000 0.00000 0.00000 0.00000 2.69667 R33 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R34 2.64236 0.00000 0.00000 0.00000 0.00000 2.64236 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64087 0.00000 0.00000 0.00000 0.00000 2.64087 R40 2.61221 0.00000 0.00000 0.00000 0.00000 2.61221 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62874 -0.00000 0.00000 -0.00000 -0.00000 2.62874 R44 2.62672 0.00000 0.00000 0.00000 0.00000 2.62672 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85433 -0.00000 0.00000 -0.00000 -0.00000 1.85433 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.230548D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902574 8.103131 6.706885 2 9 0 -1.698125 11.030782 3.033332 3 9 0 2.321040 9.169917 -0.074345 4 8 0 1.177342 8.315325 4.492177 5 7 0 1.079684 11.286606 4.980815 6 7 0 2.365412 11.070291 5.325836 7 7 0 2.158763 13.024916 4.211950 8 7 0 -0.480473 7.326290 6.511770 9 7 0 3.576960 4.014992 12.028690 10 6 0 2.968358 12.140007 4.844445 11 6 0 0.977434 12.448237 4.315464 12 6 0 0.046926 10.313770 5.240817 13 6 0 0.063493 9.133600 4.239441 14 6 0 -1.258093 8.319204 4.395838 15 6 0 -1.262416 7.089521 3.487058 16 6 0 -1.427850 7.895331 5.824281 17 6 0 -2.170523 7.374843 8.072253 18 6 0 -0.877189 7.027847 7.795468 19 6 0 2.820681 4.525155 11.313145 20 6 0 0.069109 6.385339 8.712505 21 6 0 -0.209310 6.270895 10.078626 22 6 0 0.686409 5.659986 10.934120 23 6 0 1.889787 5.153223 10.432608 24 6 0 2.181297 5.264746 9.070418 25 6 0 1.275655 5.875397 8.223230 26 6 0 0.192689 9.629687 2.811838 27 6 0 1.221288 9.171727 1.994930 28 6 0 1.317603 9.628088 0.693553 29 6 0 0.423883 10.533484 0.153344 30 6 0 -0.604495 11.000372 0.960171 31 6 0 -0.698079 10.542394 2.259023 32 1 0 4.029027 12.289371 4.960806 33 1 0 0.037743 12.824095 3.946458 34 1 0 0.992100 7.854230 5.328236 35 1 0 -2.085124 8.974997 4.125267 36 1 0 -2.727362 7.232192 8.981972 37 1 0 -1.127462 6.672803 10.482547 38 1 0 0.464581 5.578185 11.988077 39 1 0 3.110564 4.872115 8.684020 40 1 0 1.494813 5.956515 7.169174 41 1 0 1.937701 8.464915 2.381615 42 1 0 0.534346 10.864950 -0.868183 43 1 0 -1.329090 11.713557 0.596362 44 1 0 -0.907544 10.831493 5.209376 45 1 0 0.199116 9.920975 6.243256 46 1 0 -0.411950 6.452171 3.721625 47 1 0 -2.177910 6.517996 3.627577 48 1 0 -1.197596 7.387350 2.442085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849415 0.000000 3 F 8.626080 5.410560 0.000000 4 O 4.647114 4.215477 4.784506 0.000000 5 N 5.382584 3.402111 5.619251 3.012775 0.000000 6 N 6.201855 4.665776 5.724976 3.113894 1.348677 7 N 7.487710 4.499033 5.767121 4.818917 2.185701 8 N 2.551103 5.225464 7.390829 2.793796 4.523496 9 N 9.328389 12.568384 13.214917 9.002780 10.430019 10 C 7.364298 5.127043 5.782296 4.237926 2.077012 11 C 6.297087 3.288109 5.641195 4.141516 1.342585 12 C 3.966841 2.903842 5.893296 2.414970 1.442428 13 C 3.993458 2.856098 4.868940 1.405029 2.493535 14 C 2.844634 3.066383 5.789338 2.437342 3.822679 15 C 3.752973 3.991146 5.463771 2.909515 5.033117 16 C 1.731180 4.206364 7.104402 2.955997 4.301152 17 C 1.711879 6.243378 9.474360 4.990957 5.951699 18 C 2.538391 6.274979 8.760770 4.097612 5.467051 19 C 8.171609 11.458538 12.308468 7.974431 9.425853 20 C 3.975452 7.546937 9.488614 4.771183 6.242531 21 C 4.688219 8.631874 10.857708 6.108265 7.266810 22 C 6.059643 9.846517 11.669530 6.985017 8.200936 23 C 6.749051 10.107824 11.256815 6.767214 8.246012 24 C 6.283985 9.205623 9.944676 5.592338 7.362147 25 C 4.971891 7.896607 8.988685 4.459111 6.311327 26 C 5.204077 2.363748 3.615427 2.349602 2.869948 27 C 6.352216 3.613493 2.343365 2.640379 3.661731 28 C 7.503036 4.066538 1.344051 4.021513 4.603032 29 C 7.740855 3.611725 2.347415 4.930862 4.929680 30 C 6.833732 2.344130 3.602713 4.781159 4.368519 31 C 5.531120 1.355791 4.055043 3.669335 3.335033 32 H 8.283748 6.172477 6.164492 4.913732 3.115215 33 H 6.209100 2.657632 5.893497 4.682467 2.125890 34 H 4.138975 4.753354 5.717079 0.972583 3.451025 35 H 2.844842 2.359734 6.090075 3.348652 4.011422 36 H 2.442387 7.132666 10.547891 6.047986 6.851359 37 H 4.410497 8.649187 11.383133 6.625294 7.511839 38 H 6.753079 10.704932 12.721989 8.011771 9.059036 39 H 7.106782 9.642767 9.787922 5.758871 7.680098 40 H 4.915148 7.283421 7.967256 3.582050 5.776774 41 H 6.501316 4.497515 2.583741 2.248332 3.931155 42 H 8.764800 4.498139 2.587584 5.970553 5.889480 43 H 7.269768 2.557575 4.499266 5.745220 5.020747 44 H 3.696842 2.323769 6.411107 3.345478 2.051449 45 H 3.624912 3.890348 6.706618 2.569302 2.057694 46 H 4.223820 4.805379 5.409692 2.567283 5.213664 47 H 3.538351 4.576959 6.401364 3.903286 5.931510 48 H 4.648420 3.724876 4.678757 3.271749 5.180285 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850056 6.687980 0.000000 9 N 9.806800 12.012136 7.606829 0.000000 10 C 1.318929 1.355934 6.151932 10.862763 0.000000 11 C 2.201380 1.318640 5.760521 11.720538 2.082932 12 C 2.440272 3.587302 3.289150 9.910144 3.467998 13 C 3.198414 4.419644 2.953938 9.960773 4.224068 14 C 4.643616 5.818286 2.463278 10.008216 5.715126 15 C 5.691113 6.889038 3.133110 10.287456 6.726764 16 C 4.971685 6.463439 1.301527 8.865654 6.189022 17 C 6.463269 8.097406 2.300812 7.744388 7.715803 18 C 5.740635 7.617312 1.376348 6.843749 7.044923 19 C 8.882226 11.095541 6.465073 1.159408 9.992590 20 C 6.220233 8.288886 2.455740 5.377792 7.515565 21 C 7.228582 9.254320 3.729591 4.819511 8.481785 22 C 7.971405 10.079563 4.867788 3.501338 9.180528 23 C 7.830519 10.036558 5.070831 2.586425 9.011439 24 C 6.910871 9.155624 4.228671 3.501590 8.108484 25 C 6.047263 8.245355 2.849240 4.820646 7.316199 26 C 3.621636 4.165734 4.410021 11.310545 4.258818 27 C 4.001062 4.543248 5.167540 11.524644 4.470198 28 C 4.963456 4.962369 6.510222 12.849002 5.124903 29 C 5.550889 5.068464 7.178686 13.908862 5.573302 30 C 5.280555 4.723181 6.658416 13.740167 5.399224 31 C 4.366806 4.258918 5.336342 12.503172 4.762303 32 H 2.094521 2.144691 6.882823 10.891496 1.077437 33 H 3.224369 2.146985 6.088944 12.467911 3.140519 34 H 3.497004 5.416935 1.961618 8.143545 4.744210 35 H 5.063486 5.866851 3.314896 10.914436 6.006012 36 H 7.350828 8.954495 3.340548 7.705669 8.581782 37 H 7.624286 9.511519 4.075869 5.620152 8.857440 38 H 8.840918 10.899183 5.825713 3.483119 10.017878 39 H 7.088726 9.347379 4.861809 3.484106 8.220998 40 H 5.505138 7.690793 2.492030 5.632028 6.768402 41 H 3.954663 4.918598 4.919575 10.749653 4.542476 42 H 6.462263 5.754298 8.247162 14.916727 6.339110 43 H 6.035815 5.192038 7.413523 14.629947 6.057732 44 H 3.283721 3.899769 3.763651 10.633837 4.107066 45 H 2.618286 4.195339 2.695613 8.930940 3.814377 46 H 5.622656 7.074600 2.924669 9.531976 6.711086 47 H 6.652011 7.841443 3.442848 10.486288 7.718280 48 H 5.880059 6.795566 4.132835 11.228186 6.761231 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439170 1.547847 0.000000 14 C 4.696058 2.528905 1.560222 0.000000 15 C 5.866773 3.896899 2.549975 1.529058 0.000000 16 C 5.365713 2.892100 2.503824 1.499645 2.477762 17 C 7.054249 4.644502 4.772264 3.903892 4.682956 18 C 6.703036 4.263510 4.238444 3.656525 4.326037 19 C 10.730347 8.836003 8.881281 8.881461 9.192132 20 C 7.544386 5.242678 5.249883 4.912729 5.438210 21 C 8.531234 6.309904 6.508885 6.131035 6.725173 22 C 9.485339 7.381080 7.567876 7.321315 7.829446 23 C 9.563947 7.548647 7.585122 7.508341 7.869327 24 C 8.698358 6.686854 6.541519 6.558263 6.809029 25 C 7.652569 5.486685 5.287325 5.200096 5.508832 26 C 3.289520 2.527678 1.516853 2.516186 3.004280 27 C 4.022420 3.635817 2.525820 3.555064 3.568026 28 C 4.602955 4.770994 3.793498 4.696200 4.572143 29 C 4.614752 5.106148 4.334252 5.072557 5.081155 30 C 3.982060 4.384028 3.832056 4.406774 4.702422 31 C 3.266272 3.081947 2.546910 3.134034 3.707948 32 H 3.123128 4.454047 5.119054 6.635892 7.563712 33 H 1.077244 2.824391 3.702196 4.709053 5.898033 34 H 4.704341 2.636348 1.919524 2.479705 3.009578 35 H 4.634527 2.753616 2.157486 1.089612 2.153875 36 H 7.918898 5.584715 5.822012 4.936899 5.688629 37 H 8.707419 6.489342 6.815444 6.306800 7.009189 38 H 10.311626 8.253830 8.534823 8.253659 8.805338 39 H 9.001787 7.131138 6.870166 7.025389 7.144807 40 H 7.110120 4.980021 4.552569 4.566419 4.737509 41 H 4.530866 3.894654 2.722372 3.780400 3.654376 42 H 5.438136 6.153151 5.413603 6.115847 6.037412 43 H 4.437513 5.042201 4.676269 5.095360 5.453648 44 H 2.639334 1.086296 2.183238 2.663893 4.134569 45 H 3.272494 1.087351 2.157227 2.846416 4.213055 46 H 6.183514 4.174980 2.772046 2.157853 1.088361 47 H 6.752566 4.686186 3.498521 2.163478 1.088354 48 H 5.818323 4.236233 2.805391 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715940 6.598199 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714136 3.015061 2.496367 3.708435 1.398893 22 C 5.964672 4.392389 3.763910 2.446757 2.417182 23 C 6.305755 5.195478 4.257333 1.427017 2.791368 24 C 5.521170 4.938338 3.753447 2.446555 2.417678 25 C 4.140535 3.761287 2.479085 3.709155 1.398279 26 C 3.835225 6.192016 5.722830 10.258402 6.734904 27 C 4.828151 7.187978 6.530396 10.534601 7.363238 28 C 6.071600 8.466956 7.874996 11.877495 8.739436 29 C 6.522905 8.911626 8.507898 12.899062 9.517993 30 C 5.829130 8.135024 7.910537 12.682442 9.047151 31 C 4.500064 6.781970 6.560210 11.426547 7.714734 32 H 7.059085 8.501065 7.732393 10.104225 8.038270 33 H 5.474203 7.182825 7.017725 11.440508 8.010853 34 H 2.470609 4.214455 3.203808 7.088412 3.803002 35 H 2.117625 4.259868 4.326762 9.774129 5.691203 36 H 3.478433 1.076107 2.207416 6.598727 2.934284 37 H 4.825375 2.718520 2.721964 4.570572 2.155799 38 H 6.851484 5.050290 4.634634 2.667511 3.396655 39 H 6.157527 5.876036 4.619403 2.667716 3.397220 40 H 3.756288 4.032604 2.677012 4.580307 2.144386 41 H 4.848021 7.102755 6.268858 9.801714 6.920725 42 H 7.580101 9.971387 9.579909 13.921390 10.586451 43 H 6.474546 8.684549 8.601582 13.555189 9.809008 44 H 3.044647 4.662575 4.599621 9.535489 5.744044 45 H 2.631690 3.929785 3.455139 7.854378 4.314489 46 H 2.745163 4.782454 4.140537 8.473162 5.014456 47 H 2.699101 4.526520 4.395809 9.382179 5.560862 48 H 3.427872 5.713627 5.374998 10.150586 6.475085 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421629 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015566 9.053936 8.999723 7.885245 6.674629 27 C 8.706754 9.619123 9.369615 8.139327 7.047018 28 C 10.083739 11.000611 10.733173 9.484544 8.413114 29 C 10.820435 11.834062 11.694415 10.505347 9.356621 30 C 10.279608 11.387089 11.407789 10.316692 9.085833 31 C 8.923609 10.050474 10.126585 9.085124 7.826127 32 H 8.965357 9.529025 9.243461 8.345560 7.704773 33 H 8.978248 10.028591 10.214817 9.380488 8.252734 34 H 5.149421 6.027776 5.844305 4.703567 3.518121 35 H 6.802450 8.064190 8.377853 7.511513 6.139679 36 H 2.909867 4.235156 5.267307 5.289007 4.294266 37 H 1.080595 2.125993 3.378670 3.863240 3.393426 38 H 2.140088 1.080150 2.152042 3.399719 3.862673 39 H 3.863039 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286577 9.087282 8.705636 7.418929 6.424047 42 H 11.894999 12.899966 12.734557 11.526080 10.397066 43 H 10.990441 12.148135 12.253607 11.212475 9.951780 44 H 6.707919 7.877681 8.206703 7.445620 6.197787 45 H 5.310363 6.355917 6.568143 5.796754 4.630976 46 H 6.362813 7.338531 7.212667 6.061724 4.842017 47 H 6.749258 7.894686 8.044701 7.085043 5.784468 48 H 7.780741 8.868365 8.852780 7.736741 6.467195 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390003 2.373277 2.711019 2.385951 1.380404 32 H 5.139015 5.138046 5.713466 6.260343 6.255887 33 H 3.393466 4.306858 4.736442 4.447889 3.557575 34 H 3.181755 3.591553 4.973209 5.854979 5.614919 35 H 2.709640 3.938197 4.876653 4.949765 4.038842 36 H 7.235001 8.256657 9.528900 9.938488 9.113453 37 H 8.326208 9.154282 10.513631 11.135706 10.472678 38 H 10.034538 10.646555 12.028949 12.830337 12.335223 39 H 8.101297 8.173124 9.470034 10.584979 10.536367 40 H 5.845862 6.097967 7.446174 8.444963 8.270387 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898800 4.197548 5.176110 5.236885 4.263344 45 H 3.443765 4.433337 5.668862 6.124762 5.451777 46 H 3.360046 3.611776 4.716674 5.485285 5.324362 47 H 3.995972 4.611114 5.522660 5.913016 5.448154 48 H 2.664148 3.038905 3.795326 4.214936 3.949907 31 32 33 34 35 31 C 0.000000 32 H 5.718137 0.000000 33 H 2.931728 4.152732 0.000000 34 H 4.416220 5.387801 5.245919 0.000000 35 H 2.804193 7.004716 4.399329 3.488920 0.000000 36 H 7.763599 9.348456 8.016956 5.250820 5.199752 37 H 9.098596 9.414077 9.050776 5.696950 6.828778 38 H 10.984063 10.350257 10.832961 7.057771 8.936615 39 H 9.377549 8.349945 9.752985 4.964090 8.038099 40 H 7.067436 7.169672 7.724805 2.691300 5.585029 41 H 3.358316 5.064813 5.006099 3.154310 4.414027 42 H 3.376734 6.943982 5.221650 6.904317 5.947108 43 H 2.129375 6.934648 3.784794 6.532454 4.530395 44 H 2.971874 5.153341 2.541455 3.533676 2.451238 45 H 4.131009 4.682114 3.705324 2.395311 3.255534 46 H 4.353274 7.438464 6.391728 2.553102 3.054028 47 H 4.500958 8.579763 6.691613 3.837542 2.508617 48 H 3.199583 7.595482 5.774720 3.652754 2.478191 36 37 38 39 40 36 H 0.000000 37 H 2.263696 0.000000 38 H 4.686246 2.449370 0.000000 39 H 6.303976 4.943485 4.291451 0.000000 40 H 4.768684 4.285772 4.942301 2.466036 0.000000 41 H 8.176010 8.844885 10.138412 7.348750 5.423001 42 H 10.993690 12.213713 13.901013 11.567003 9.466485 43 H 9.610216 11.098942 13.062588 11.485908 9.182582 44 H 5.522607 6.719330 8.685088 7.983266 5.777330 45 H 4.826426 5.502910 7.206474 6.318611 4.272364 46 H 5.800070 6.802257 8.358611 6.287293 3.970770 47 H 5.429689 6.936715 8.818387 7.499633 5.132939 48 H 6.718212 8.072454 9.857071 7.990519 5.625097 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657504 6.246350 4.715468 0.000000 45 H 4.478288 7.181646 6.118511 1.767101 0.000000 46 H 3.371591 6.436958 6.187939 4.651610 4.331815 47 H 4.720294 6.816465 6.074752 4.766778 4.906352 48 H 3.315854 5.104038 4.705322 4.427657 4.776919 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389122 0.0704132 0.0657428 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6406992956 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6008474511 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol.chk" B after Tr= 0.000002 -0.000004 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 752. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1709 1591. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 752. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3188 385. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55965858 A.U. after 4 cycles NFock= 4 Conv=0.17D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000125 0.000005658 0.000002191 2 9 0.000002902 0.000004273 0.000001982 3 9 -0.000002684 -0.000002406 -0.000001284 4 8 -0.000001076 -0.000001342 -0.000000612 5 7 0.000004580 -0.000001321 0.000000081 6 7 0.000004522 -0.000003667 -0.000000802 7 7 0.000007437 -0.000003098 -0.000000329 8 7 -0.000001452 0.000001248 0.000000315 9 7 -0.000003631 -0.000007442 -0.000003305 10 6 0.000006221 -0.000004570 -0.000001063 11 6 0.000006457 -0.000000969 0.000000500 12 6 0.000003146 0.000000580 0.000000600 13 6 0.000000234 0.000000864 0.000000281 14 6 -0.000001103 0.000003157 0.000001070 15 6 -0.000004022 0.000003374 0.000000802 16 6 -0.000000936 0.000003161 0.000001051 17 6 -0.000000205 0.000004002 0.000001524 18 6 -0.000001107 0.000001653 0.000000590 19 6 -0.000003127 -0.000005914 -0.000002598 20 6 -0.000001632 -0.000000237 -0.000000299 21 6 -0.000000844 -0.000000036 -0.000000201 22 6 -0.000001464 -0.000001838 -0.000000871 23 6 -0.000002717 -0.000003959 -0.000001836 24 6 -0.000003420 -0.000004197 -0.000002145 25 6 -0.000002989 -0.000002315 -0.000001255 26 6 0.000000091 0.000000908 0.000000322 27 6 -0.000001314 -0.000000820 -0.000000416 28 6 -0.000001381 -0.000000685 -0.000000475 29 6 -0.000000065 0.000001040 0.000000395 30 6 0.000001354 0.000002709 0.000001298 31 6 0.000001543 0.000002525 0.000001165 32 1 0.000006534 -0.000006663 -0.000001752 33 1 0.000006826 0.000000880 0.000001173 34 1 -0.000001306 -0.000001180 -0.000000626 35 1 -0.000000103 0.000004717 0.000001822 36 1 0.000000126 0.000004818 0.000001861 37 1 0.000000163 0.000001553 0.000000620 38 1 -0.000000779 -0.000001714 -0.000000753 39 1 -0.000004397 -0.000005841 -0.000002783 40 1 -0.000003495 -0.000002526 -0.000001390 41 1 -0.000002259 -0.000002253 -0.000001140 42 1 -0.000000171 0.000001058 0.000000390 43 1 0.000002411 0.000004151 0.000001882 44 1 0.000004097 0.000002322 0.000001413 45 1 0.000003121 0.000000079 0.000000395 46 1 -0.000005033 0.000001764 0.000000055 47 1 -0.000004969 0.000005019 0.000001320 48 1 -0.000004210 0.000003483 0.000000836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007442 RMS 0.000002782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000128 RMS 0.000000030 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= 5.46D-12 DEPred=-1.23D-12 R=-4.43D+00 Trust test=-4.43D+00 RLast= 2.91D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00218 0.00233 0.00316 0.00358 0.00699 Eigenvalues --- 0.00894 0.01154 0.01376 0.01689 0.01760 Eigenvalues --- 0.01802 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02319 0.02334 0.02560 Eigenvalues --- 0.02596 0.02649 0.03188 0.03915 0.04719 Eigenvalues --- 0.04841 0.04982 0.05445 0.05459 0.05595 Eigenvalues --- 0.05697 0.05817 0.05993 0.06599 0.06964 Eigenvalues --- 0.07581 0.08445 0.08467 0.09611 0.12786 Eigenvalues --- 0.14837 0.15579 0.15902 0.15904 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16026 Eigenvalues --- 0.16034 0.16086 0.16193 0.16544 0.17187 Eigenvalues --- 0.19161 0.19598 0.21228 0.22055 0.22263 Eigenvalues --- 0.22892 0.22953 0.23143 0.23662 0.24099 Eigenvalues --- 0.24316 0.24684 0.24955 0.25004 0.25067 Eigenvalues --- 0.25349 0.25662 0.25872 0.26633 0.26723 Eigenvalues --- 0.29506 0.30051 0.30502 0.31138 0.32514 Eigenvalues --- 0.33740 0.34731 0.34953 0.34992 0.35054 Eigenvalues --- 0.35123 0.35239 0.35448 0.35855 0.35951 Eigenvalues --- 0.35988 0.36010 0.36053 0.36069 0.36183 Eigenvalues --- 0.36418 0.36496 0.36775 0.37471 0.38903 Eigenvalues --- 0.39239 0.40616 0.41655 0.42445 0.42971 Eigenvalues --- 0.43273 0.43961 0.46097 0.46179 0.47071 Eigenvalues --- 0.47149 0.47384 0.47627 0.48061 0.48367 Eigenvalues --- 0.48841 0.49677 0.50774 0.52165 0.53002 Eigenvalues --- 0.53589 0.53709 0.54618 0.55810 0.60391 Eigenvalues --- 0.63711 0.68684 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-1.72003027D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18302828D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002691 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27146 -0.00000 0.00000 -0.00000 -0.00000 3.27146 R2 3.23498 0.00000 0.00000 0.00000 0.00000 3.23498 R3 2.56207 -0.00000 0.00000 -0.00000 -0.00000 2.56207 R4 2.53989 0.00000 0.00000 -0.00000 -0.00000 2.53989 R5 2.65512 0.00000 0.00000 -0.00000 -0.00000 2.65512 R6 1.83791 -0.00000 0.00000 0.00000 0.00000 1.83791 R7 2.54863 -0.00000 0.00000 0.00000 0.00000 2.54863 R8 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R9 2.72579 -0.00000 0.00000 -0.00000 -0.00000 2.72579 R10 2.49241 0.00000 0.00000 0.00000 0.00000 2.49241 R11 2.56234 -0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49187 0.00000 0.00000 -0.00000 -0.00000 2.49187 R13 2.45953 0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19096 0.00000 0.00000 0.00000 0.00000 2.19096 R16 2.03606 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0.00000 0.00000 0.00000 1.85433 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12737 0.00000 0.00000 -0.00000 -0.00000 2.12737 A5 2.23743 0.00000 0.00000 0.00000 0.00000 2.23743 A6 1.78478 0.00000 0.00000 0.00000 0.00000 1.78478 A7 1.78531 -0.00000 0.00000 -0.00000 -0.00000 1.78531 A8 1.95806 0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01154 -0.00000 0.00000 0.00000 0.00000 2.01154 A10 2.12122 0.00000 0.00000 -0.00000 -0.00000 2.12122 A11 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13895 -0.00000 0.00000 -0.00000 -0.00000 2.13894 A14 2.21680 -0.00000 0.00000 0.00000 0.00000 2.21680 A15 1.97138 0.00000 0.00000 0.00000 0.00000 1.97138 A16 1.87805 -0.00000 0.00000 0.00000 0.00000 1.87805 A17 1.88557 -0.00000 0.00000 -0.00000 -0.00000 1.88557 A18 1.93271 -0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89845 0.00000 0.00000 0.00000 0.00000 1.89846 A21 1.91363 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-1.84301 -0.00000 0.00000 -0.00002 -0.00002 -1.84303 D66 1.28854 -0.00000 0.00000 -0.00002 -0.00002 1.28852 D67 0.24779 -0.00000 0.00000 -0.00002 -0.00002 0.24777 D68 -2.90385 -0.00000 0.00000 -0.00002 -0.00002 -2.90387 D69 -0.01003 0.00000 0.00000 0.00000 0.00000 -0.01003 D70 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D71 3.11465 -0.00000 0.00000 -0.00000 -0.00000 3.11465 D72 -0.01890 0.00000 0.00000 -0.00000 -0.00000 -0.01890 D73 2.95008 -0.00000 0.00000 -0.00001 -0.00001 2.95006 D74 -0.19035 -0.00000 0.00000 -0.00002 -0.00002 -0.19037 D75 -0.19996 -0.00000 0.00000 -0.00002 -0.00002 -0.19997 D76 2.94280 -0.00000 0.00000 -0.00002 -0.00002 2.94278 D77 3.13782 -0.00000 0.00000 -0.00000 -0.00000 3.13782 D78 -0.01749 -0.00000 0.00000 -0.00000 -0.00000 -0.01750 D79 -0.00492 -0.00000 0.00000 -0.00000 -0.00000 -0.00492 D80 3.12295 -0.00000 0.00000 -0.00000 -0.00000 3.12295 D81 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D82 -0.00585 0.00000 0.00000 0.00000 0.00000 -0.00585 D83 0.00219 0.00000 0.00000 0.00000 0.00000 0.00219 D84 3.13688 -0.00000 0.00000 0.00000 0.00000 3.13688 D85 0.00445 -0.00000 0.00000 0.00000 0.00000 0.00445 D86 3.13881 -0.00000 0.00000 0.00000 0.00000 3.13881 D87 -3.12359 -0.00000 0.00000 0.00000 0.00000 -3.12359 D88 0.01076 0.00000 0.00000 0.00000 0.00000 0.01076 D89 3.13788 0.00000 0.00000 0.00000 0.00000 3.13788 D90 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D91 0.00350 0.00000 0.00000 0.00000 0.00000 0.00350 D92 -3.13561 0.00000 0.00000 0.00000 0.00000 -3.13561 D93 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D94 0.00355 -0.00000 0.00000 -0.00000 -0.00000 0.00355 D95 -0.00145 0.00000 0.00000 -0.00000 -0.00000 -0.00145 D96 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D97 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D98 -3.13370 0.00000 0.00000 0.00000 0.00000 -3.13370 D99 3.14001 -0.00000 0.00000 -0.00000 -0.00000 3.14001 D100 0.00536 0.00000 0.00000 -0.00000 -0.00000 0.00536 D101 3.13376 -0.00000 0.00000 -0.00000 -0.00000 3.13376 D102 -0.00917 -0.00000 0.00000 -0.00000 -0.00000 -0.00917 D103 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D104 3.13875 -0.00000 0.00000 0.00000 0.00000 3.13876 D105 0.02865 0.00000 0.00000 0.00000 0.00000 0.02865 D106 -3.13394 0.00000 0.00000 0.00000 0.00000 -3.13394 D107 -3.11940 0.00000 0.00000 0.00000 0.00000 -3.11940 D108 0.00120 0.00000 0.00000 -0.00000 -0.00000 0.00120 D109 3.14133 -0.00000 0.00000 0.00000 0.00000 3.14133 D110 -0.00129 -0.00000 0.00000 0.00000 0.00000 -0.00129 D111 0.00109 0.00000 0.00000 -0.00000 -0.00000 0.00109 D112 -3.14153 0.00000 0.00000 -0.00000 -0.00000 -3.14153 D113 -3.13827 0.00000 0.00000 -0.00000 -0.00000 -3.13827 D114 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D115 0.00435 0.00000 0.00000 -0.00000 -0.00000 0.00435 D116 -3.14157 0.00000 0.00000 -0.00000 -0.00000 -3.14157 D117 -0.00453 0.00000 0.00000 -0.00000 -0.00000 -0.00453 D118 3.13423 0.00000 0.00000 -0.00000 -0.00000 3.13423 D119 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 D120 -0.00298 0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12265 -0.00000 0.00000 -0.00000 -0.00000 3.12265 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13695 -0.00000 0.00000 0.00000 0.00000 -3.13695 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-9.849369D-12 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) 1.7312 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7119 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3558 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3441 -DE/DX = 0.0 ! ! R5 R(4,13) 1.405 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9726 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3487 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3426 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4424 -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) 1.3186 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3015 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3763 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1594 -DE/DX = 0.0 ! ! R16 R(10,32) 1.0774 -DE/DX = 0.0 ! ! R17 R(11,33) 1.0772 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5478 -DE/DX = 0.0 ! ! R19 R(12,44) 1.0863 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0874 -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) 1.4996 -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) 1.0884 -DE/DX = 0.0 ! ! R28 R(15,48) 1.0885 -DE/DX = 0.0 ! ! R29 R(17,18) 1.3674 -DE/DX = 0.0 ! ! R30 R(17,36) 1.0761 -DE/DX = 0.0 ! ! R31 R(18,20) 1.466 -DE/DX = 0.0 ! ! R32 R(19,23) 1.427 -DE/DX = 0.0 ! ! R33 R(20,21) 1.3989 -DE/DX = 0.0 ! ! R34 R(20,25) 1.3983 -DE/DX = 0.0 ! ! R35 R(21,22) 1.3811 -DE/DX = 0.0 ! ! R36 R(21,37) 1.0806 -DE/DX = 0.0 ! ! R37 R(22,23) 1.3987 -DE/DX = 0.0 ! ! R38 R(22,38) 1.0802 -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) 1.0797 -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) 89.5006 -DE/DX = 0.0 ! ! A2 A(13,4,34) 106.2451 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.7646 -DE/DX = 0.0 ! ! A4 A(6,5,12) 121.8893 -DE/DX = 0.0 ! ! A5 A(11,5,12) 128.1952 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.2604 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.2909 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.1885 -DE/DX = 0.0 ! ! A9 A(6,10,7) 115.2525 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.5371 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.2086 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.4298 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.5525 -DE/DX = 0.0 ! ! A14 A(7,11,33) 127.0133 -DE/DX = 0.0 ! ! A15 A(5,12,13) 112.9519 -DE/DX = 0.0 ! ! A16 A(5,12,44) 107.6045 -DE/DX = 0.0 ! ! A17 A(5,12,45) 108.0351 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.7361 -DE/DX = 0.0 ! ! A19 A(13,12,45) 108.6326 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.7735 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.643 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.4557 -DE/DX = 0.0 ! ! A23 A(4,13,26) 106.9924 -DE/DX = 0.0 ! ! A24 A(12,13,14) 108.9091 -DE/DX = 0.0 ! ! A25 A(12,13,26) 111.1268 -DE/DX = 0.0 ! ! A26 A(14,13,26) 109.7064 -DE/DX = 0.0 ! ! A27 A(13,14,15) 111.2597 -DE/DX = 0.0 ! ! A28 A(13,14,16) 109.8099 -DE/DX = 0.0 ! ! A29 A(13,14,35) 107.6906 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.785 -DE/DX = 0.0 ! ! A31 A(15,14,35) 109.5294 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.7068 -DE/DX = 0.0 ! ! A33 A(14,15,46) 109.9162 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.3623 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.5091 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.7817 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.6989 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.5249 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.7813 -DE/DX = 0.0 ! ! A40 A(1,16,14) 123.2385 -DE/DX = 0.0 ! ! A41 A(8,16,14) 122.978 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.5476 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.6224 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.823 -DE/DX = 0.0 ! ! A45 A(8,18,17) 113.9788 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.498 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.5217 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.2152 -DE/DX = 0.0 ! ! A49 A(18,20,25) 119.8629 -DE/DX = 0.0 ! ! A50 A(21,20,25) 118.9219 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.7992 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.2463 -DE/DX = 0.0 ! ! A53 A(22,21,37) 118.9499 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.7453 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.3128 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.9406 -DE/DX = 0.0 ! ! A57 A(19,23,22) 119.9634 -DE/DX = 0.0 ! ! A58 A(19,23,24) 120.0337 -DE/DX = 0.0 ! ! A59 A(22,23,24) 120.0027 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.7346 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.9392 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.3261 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.7957 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.2993 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.9038 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.5312 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.3082 -DE/DX = 0.0 ! ! A68 A(27,26,31) 117.1596 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.713 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.7723 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.5146 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.5102 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.8653 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.6245 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.1799 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.3166 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.503 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.0505 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.5668 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.3826 -DE/DX = 0.0 ! ! A81 A(2,31,26) 118.8217 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.8959 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.272 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9925 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 179.9932 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) 0.0307 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 179.5032 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.3055 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.817 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 71.2446 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -48.781 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -168.1417 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.3693 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 176.2462 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.4688 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) -179.7527 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -176.0137 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 4.7024 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -77.2177 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 160.2503 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 42.9664 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 97.8432 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -24.6888 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -141.9727 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) -0.1645 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.364 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.1031 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.6228 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.3373 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.5814 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.3595 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) -179.8335 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.6085 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) -179.8169 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 71.618 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) -167.4171 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -46.4541 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) -167.6166 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -46.6517 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 74.3113 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -48.2233 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 72.7416 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) -166.2954 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -56.1854 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 65.564 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) -176.2254 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) -176.6512 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -54.9017 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 63.3089 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 61.5195 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) -176.731 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -58.5204 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) 4.8933 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) -175.4889 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 124.5573 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -55.8248 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -114.9497 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 64.6682 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 58.4751 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 178.4581 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -61.4981 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -63.2888 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 56.6942 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 176.738 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 177.4203 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -62.5968 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 57.4471 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 131.7757 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -48.7998 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -105.5978 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 73.8267 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 14.1962 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -166.3793 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.5747 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) 179.886 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 178.4561 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.0831 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 169.0261 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -10.9074 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -11.4575 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 168.609 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.7839 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.0025 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.282 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.9317 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.9392 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) -0.335 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.1258 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) 179.73 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.2551 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8404 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -178.9686 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.6167 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.7873 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) -0.0705 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.2005 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.6573 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) -179.941 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.2035 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.0833 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) -179.9387 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) 0.0543 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.5476 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.9092 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.3073 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) 179.5513 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) -0.5256 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) -0.0857 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) 179.8374 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) 1.6415 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) -179.5614 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -178.7285 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) 0.0687 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) 179.9848 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) -0.0739 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) 0.0622 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) -179.9965 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.8094 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) -0.0575 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) 0.2495 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) -179.9987 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) -0.2597 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) 179.5779 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) 179.9915 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) -0.1708 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 178.9149 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) 0.1073 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.9264 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) -179.734 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902574 8.103131 6.706885 2 9 0 -1.698125 11.030782 3.033332 3 9 0 2.321040 9.169917 -0.074345 4 8 0 1.177342 8.315325 4.492177 5 7 0 1.079684 11.286606 4.980815 6 7 0 2.365412 11.070291 5.325836 7 7 0 2.158763 13.024916 4.211950 8 7 0 -0.480473 7.326290 6.511770 9 7 0 3.576960 4.014992 12.028690 10 6 0 2.968358 12.140007 4.844445 11 6 0 0.977434 12.448237 4.315464 12 6 0 0.046926 10.313770 5.240817 13 6 0 0.063493 9.133600 4.239441 14 6 0 -1.258093 8.319204 4.395838 15 6 0 -1.262416 7.089521 3.487058 16 6 0 -1.427850 7.895331 5.824281 17 6 0 -2.170523 7.374843 8.072253 18 6 0 -0.877189 7.027847 7.795468 19 6 0 2.820681 4.525155 11.313145 20 6 0 0.069109 6.385339 8.712505 21 6 0 -0.209310 6.270895 10.078626 22 6 0 0.686409 5.659986 10.934120 23 6 0 1.889787 5.153223 10.432608 24 6 0 2.181297 5.264746 9.070418 25 6 0 1.275655 5.875397 8.223230 26 6 0 0.192689 9.629687 2.811838 27 6 0 1.221288 9.171727 1.994930 28 6 0 1.317603 9.628088 0.693553 29 6 0 0.423883 10.533484 0.153344 30 6 0 -0.604495 11.000372 0.960171 31 6 0 -0.698079 10.542394 2.259023 32 1 0 4.029027 12.289371 4.960806 33 1 0 0.037743 12.824095 3.946458 34 1 0 0.992100 7.854230 5.328236 35 1 0 -2.085124 8.974997 4.125267 36 1 0 -2.727362 7.232192 8.981972 37 1 0 -1.127462 6.672803 10.482547 38 1 0 0.464581 5.578185 11.988077 39 1 0 3.110564 4.872115 8.684020 40 1 0 1.494813 5.956515 7.169174 41 1 0 1.937701 8.464915 2.381615 42 1 0 0.534346 10.864950 -0.868183 43 1 0 -1.329090 11.713557 0.596362 44 1 0 -0.907544 10.831493 5.209376 45 1 0 0.199116 9.920975 6.243256 46 1 0 -0.411950 6.452171 3.721625 47 1 0 -2.177910 6.517996 3.627577 48 1 0 -1.197596 7.387350 2.442085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849415 0.000000 3 F 8.626080 5.410560 0.000000 4 O 4.647114 4.215477 4.784506 0.000000 5 N 5.382584 3.402111 5.619251 3.012775 0.000000 6 N 6.201855 4.665776 5.724976 3.113894 1.348677 7 N 7.487710 4.499033 5.767121 4.818917 2.185701 8 N 2.551103 5.225464 7.390829 2.793796 4.523496 9 N 9.328389 12.568384 13.214917 9.002780 10.430019 10 C 7.364298 5.127043 5.782296 4.237926 2.077012 11 C 6.297087 3.288109 5.641195 4.141516 1.342585 12 C 3.966841 2.903842 5.893296 2.414970 1.442428 13 C 3.993458 2.856098 4.868940 1.405029 2.493535 14 C 2.844634 3.066383 5.789338 2.437342 3.822679 15 C 3.752973 3.991146 5.463771 2.909515 5.033117 16 C 1.731180 4.206364 7.104402 2.955997 4.301152 17 C 1.711879 6.243378 9.474360 4.990957 5.951699 18 C 2.538391 6.274979 8.760770 4.097612 5.467051 19 C 8.171609 11.458538 12.308468 7.974431 9.425853 20 C 3.975452 7.546937 9.488614 4.771183 6.242531 21 C 4.688219 8.631874 10.857708 6.108265 7.266810 22 C 6.059643 9.846517 11.669530 6.985017 8.200936 23 C 6.749051 10.107824 11.256815 6.767214 8.246012 24 C 6.283985 9.205623 9.944676 5.592338 7.362147 25 C 4.971891 7.896607 8.988685 4.459111 6.311327 26 C 5.204077 2.363748 3.615427 2.349602 2.869948 27 C 6.352216 3.613493 2.343365 2.640379 3.661731 28 C 7.503036 4.066538 1.344051 4.021513 4.603032 29 C 7.740855 3.611725 2.347415 4.930862 4.929680 30 C 6.833732 2.344130 3.602713 4.781159 4.368519 31 C 5.531120 1.355791 4.055043 3.669335 3.335033 32 H 8.283748 6.172477 6.164492 4.913732 3.115215 33 H 6.209100 2.657632 5.893497 4.682467 2.125890 34 H 4.138975 4.753354 5.717079 0.972583 3.451025 35 H 2.844842 2.359734 6.090075 3.348652 4.011422 36 H 2.442387 7.132666 10.547891 6.047986 6.851359 37 H 4.410497 8.649187 11.383133 6.625294 7.511839 38 H 6.753079 10.704932 12.721989 8.011771 9.059036 39 H 7.106782 9.642767 9.787922 5.758871 7.680098 40 H 4.915148 7.283421 7.967256 3.582050 5.776774 41 H 6.501316 4.497515 2.583741 2.248332 3.931155 42 H 8.764800 4.498139 2.587584 5.970553 5.889480 43 H 7.269768 2.557575 4.499266 5.745220 5.020747 44 H 3.696842 2.323769 6.411107 3.345478 2.051449 45 H 3.624912 3.890348 6.706618 2.569302 2.057694 46 H 4.223820 4.805379 5.409692 2.567283 5.213664 47 H 3.538351 4.576959 6.401364 3.903286 5.931510 48 H 4.648420 3.724876 4.678757 3.271749 5.180285 6 7 8 9 10 6 N 0.000000 7 N 2.259205 0.000000 8 N 4.850056 6.687980 0.000000 9 N 9.806800 12.012136 7.606829 0.000000 10 C 1.318929 1.355934 6.151932 10.862763 0.000000 11 C 2.201380 1.318640 5.760521 11.720538 2.082932 12 C 2.440272 3.587302 3.289150 9.910144 3.467998 13 C 3.198414 4.419644 2.953938 9.960773 4.224068 14 C 4.643616 5.818286 2.463278 10.008216 5.715126 15 C 5.691113 6.889038 3.133110 10.287456 6.726764 16 C 4.971685 6.463439 1.301527 8.865654 6.189022 17 C 6.463269 8.097406 2.300812 7.744388 7.715803 18 C 5.740635 7.617312 1.376348 6.843749 7.044923 19 C 8.882226 11.095541 6.465073 1.159408 9.992590 20 C 6.220233 8.288886 2.455740 5.377792 7.515565 21 C 7.228582 9.254320 3.729591 4.819511 8.481785 22 C 7.971405 10.079563 4.867788 3.501338 9.180528 23 C 7.830519 10.036558 5.070831 2.586425 9.011439 24 C 6.910871 9.155624 4.228671 3.501590 8.108484 25 C 6.047263 8.245355 2.849240 4.820646 7.316199 26 C 3.621636 4.165734 4.410021 11.310545 4.258818 27 C 4.001062 4.543248 5.167540 11.524644 4.470198 28 C 4.963456 4.962369 6.510222 12.849002 5.124903 29 C 5.550889 5.068464 7.178686 13.908862 5.573302 30 C 5.280555 4.723181 6.658416 13.740167 5.399224 31 C 4.366806 4.258918 5.336342 12.503172 4.762303 32 H 2.094521 2.144691 6.882823 10.891496 1.077437 33 H 3.224369 2.146985 6.088944 12.467911 3.140519 34 H 3.497004 5.416935 1.961618 8.143545 4.744210 35 H 5.063486 5.866851 3.314896 10.914436 6.006012 36 H 7.350828 8.954495 3.340548 7.705669 8.581782 37 H 7.624286 9.511519 4.075869 5.620152 8.857440 38 H 8.840918 10.899183 5.825713 3.483119 10.017878 39 H 7.088726 9.347379 4.861809 3.484106 8.220998 40 H 5.505138 7.690793 2.492030 5.632028 6.768402 41 H 3.954663 4.918598 4.919575 10.749653 4.542476 42 H 6.462263 5.754298 8.247162 14.916727 6.339110 43 H 6.035815 5.192038 7.413523 14.629947 6.057732 44 H 3.283721 3.899769 3.763651 10.633837 4.107066 45 H 2.618286 4.195339 2.695613 8.930940 3.814377 46 H 5.622656 7.074600 2.924669 9.531976 6.711086 47 H 6.652011 7.841443 3.442848 10.486288 7.718280 48 H 5.880059 6.795566 4.132835 11.228186 6.761231 11 12 13 14 15 11 C 0.000000 12 C 2.505609 0.000000 13 C 3.439170 1.547847 0.000000 14 C 4.696058 2.528905 1.560222 0.000000 15 C 5.866773 3.896899 2.549975 1.529058 0.000000 16 C 5.365713 2.892100 2.503824 1.499645 2.477762 17 C 7.054249 4.644502 4.772264 3.903892 4.682956 18 C 6.703036 4.263510 4.238444 3.656525 4.326037 19 C 10.730347 8.836003 8.881281 8.881461 9.192132 20 C 7.544386 5.242678 5.249883 4.912729 5.438210 21 C 8.531234 6.309904 6.508885 6.131035 6.725173 22 C 9.485339 7.381080 7.567876 7.321315 7.829446 23 C 9.563947 7.548647 7.585122 7.508341 7.869327 24 C 8.698358 6.686854 6.541519 6.558263 6.809029 25 C 7.652569 5.486685 5.287325 5.200096 5.508832 26 C 3.289520 2.527678 1.516853 2.516186 3.004280 27 C 4.022420 3.635817 2.525820 3.555064 3.568026 28 C 4.602955 4.770994 3.793498 4.696200 4.572143 29 C 4.614752 5.106148 4.334252 5.072557 5.081155 30 C 3.982060 4.384028 3.832056 4.406774 4.702422 31 C 3.266272 3.081947 2.546910 3.134034 3.707948 32 H 3.123128 4.454047 5.119054 6.635892 7.563712 33 H 1.077244 2.824391 3.702196 4.709053 5.898033 34 H 4.704341 2.636348 1.919524 2.479705 3.009578 35 H 4.634527 2.753616 2.157486 1.089612 2.153875 36 H 7.918898 5.584715 5.822012 4.936899 5.688629 37 H 8.707419 6.489342 6.815444 6.306800 7.009189 38 H 10.311626 8.253830 8.534823 8.253659 8.805338 39 H 9.001787 7.131138 6.870166 7.025389 7.144807 40 H 7.110120 4.980021 4.552569 4.566419 4.737509 41 H 4.530866 3.894654 2.722372 3.780400 3.654376 42 H 5.438136 6.153151 5.413603 6.115847 6.037412 43 H 4.437513 5.042201 4.676269 5.095360 5.453648 44 H 2.639334 1.086296 2.183238 2.663893 4.134569 45 H 3.272494 1.087351 2.157227 2.846416 4.213055 46 H 6.183514 4.174980 2.772046 2.157853 1.088361 47 H 6.752566 4.686186 3.498521 2.163478 1.088354 48 H 5.818323 4.236233 2.805391 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715940 6.598199 5.684344 0.000000 20 C 3.586474 2.530809 1.466033 4.218384 0.000000 21 C 4.714136 3.015061 2.496367 3.708435 1.398893 22 C 5.964672 4.392389 3.763910 2.446757 2.417182 23 C 6.305755 5.195478 4.257333 1.427017 2.791368 24 C 5.521170 4.938338 3.753447 2.446555 2.417678 25 C 4.140535 3.761287 2.479085 3.709155 1.398279 26 C 3.835225 6.192016 5.722830 10.258402 6.734904 27 C 4.828151 7.187978 6.530396 10.534601 7.363238 28 C 6.071600 8.466956 7.874996 11.877495 8.739436 29 C 6.522905 8.911626 8.507898 12.899062 9.517993 30 C 5.829130 8.135024 7.910537 12.682442 9.047151 31 C 4.500064 6.781970 6.560210 11.426547 7.714734 32 H 7.059085 8.501065 7.732393 10.104225 8.038270 33 H 5.474203 7.182825 7.017725 11.440508 8.010853 34 H 2.470609 4.214455 3.203808 7.088412 3.803002 35 H 2.117625 4.259868 4.326762 9.774129 5.691203 36 H 3.478433 1.076107 2.207416 6.598727 2.934284 37 H 4.825375 2.718520 2.721964 4.570572 2.155799 38 H 6.851484 5.050290 4.634634 2.667511 3.396655 39 H 6.157527 5.876036 4.619403 2.667716 3.397220 40 H 3.756288 4.032604 2.677012 4.580307 2.144386 41 H 4.848021 7.102755 6.268858 9.801714 6.920725 42 H 7.580101 9.971387 9.579909 13.921390 10.586451 43 H 6.474546 8.684549 8.601582 13.555189 9.809008 44 H 3.044647 4.662575 4.599621 9.535489 5.744044 45 H 2.631690 3.929785 3.455139 7.854378 4.314489 46 H 2.745163 4.782454 4.140537 8.473162 5.014456 47 H 2.699101 4.526520 4.395809 9.382179 5.560862 48 H 3.427872 5.713627 5.374998 10.150586 6.475085 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782772 2.421629 1.397490 0.000000 25 C 2.409156 2.782541 2.404172 1.382320 0.000000 26 C 8.015566 9.053936 8.999723 7.885245 6.674629 27 C 8.706754 9.619123 9.369615 8.139327 7.047018 28 C 10.083739 11.000611 10.733173 9.484544 8.413114 29 C 10.820435 11.834062 11.694415 10.505347 9.356621 30 C 10.279608 11.387089 11.407789 10.316692 9.085833 31 C 8.923609 10.050474 10.126585 9.085124 7.826127 32 H 8.965357 9.529025 9.243461 8.345560 7.704773 33 H 8.978248 10.028591 10.214817 9.380488 8.252734 34 H 5.149421 6.027776 5.844305 4.703567 3.518121 35 H 6.802450 8.064190 8.377853 7.511513 6.139679 36 H 2.909867 4.235156 5.267307 5.289007 4.294266 37 H 1.080595 2.125993 3.378670 3.863240 3.393426 38 H 2.140088 1.080150 2.152042 3.399719 3.862673 39 H 3.863039 3.400032 2.151018 1.080277 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079651 41 H 8.286577 9.087282 8.705636 7.418929 6.424047 42 H 11.894999 12.899966 12.734557 11.526080 10.397066 43 H 10.990441 12.148135 12.253607 11.212475 9.951780 44 H 6.707919 7.877681 8.206703 7.445620 6.197787 45 H 5.310363 6.355917 6.568143 5.796754 4.630976 46 H 6.362813 7.338531 7.212667 6.061724 4.842017 47 H 6.749258 7.894686 8.044701 7.085043 5.784468 48 H 7.780741 8.868365 8.852780 7.736741 6.467195 26 27 28 29 30 26 C 0.000000 27 C 1.391071 0.000000 28 C 2.398450 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437816 2.783550 2.376701 1.387990 0.000000 31 C 1.390003 2.373277 2.711019 2.385951 1.380404 32 H 5.139015 5.138046 5.713466 6.260343 6.255887 33 H 3.393466 4.306858 4.736442 4.447889 3.557575 34 H 3.181755 3.591553 4.973209 5.854979 5.614919 35 H 2.709640 3.938197 4.876653 4.949765 4.038842 36 H 7.235001 8.256657 9.528900 9.938488 9.113453 37 H 8.326208 9.154282 10.513631 11.135706 10.472678 38 H 10.034538 10.646555 12.028949 12.830337 12.335223 39 H 8.101297 8.173124 9.470034 10.584979 10.536367 40 H 5.845862 6.097967 7.446174 8.444963 8.270387 41 H 2.141694 1.078126 2.141739 3.396441 3.861580 42 H 3.896814 3.396515 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898800 4.197548 5.176110 5.236885 4.263344 45 H 3.443765 4.433337 5.668862 6.124762 5.451777 46 H 3.360046 3.611776 4.716674 5.485285 5.324362 47 H 3.995972 4.611114 5.522660 5.913016 5.448154 48 H 2.664148 3.038905 3.795326 4.214936 3.949907 31 32 33 34 35 31 C 0.000000 32 H 5.718137 0.000000 33 H 2.931728 4.152732 0.000000 34 H 4.416220 5.387801 5.245919 0.000000 35 H 2.804193 7.004716 4.399329 3.488920 0.000000 36 H 7.763599 9.348456 8.016956 5.250820 5.199752 37 H 9.098596 9.414077 9.050776 5.696950 6.828778 38 H 10.984063 10.350257 10.832961 7.057771 8.936615 39 H 9.377549 8.349945 9.752985 4.964090 8.038099 40 H 7.067436 7.169672 7.724805 2.691300 5.585029 41 H 3.358316 5.064813 5.006099 3.154310 4.414027 42 H 3.376734 6.943982 5.221650 6.904317 5.947108 43 H 2.129375 6.934648 3.784794 6.532454 4.530395 44 H 2.971874 5.153341 2.541455 3.533676 2.451238 45 H 4.131009 4.682114 3.705324 2.395311 3.255534 46 H 4.353274 7.438464 6.391728 2.553102 3.054028 47 H 4.500958 8.579763 6.691613 3.837542 2.508617 48 H 3.199583 7.595482 5.774720 3.652754 2.478191 36 37 38 39 40 36 H 0.000000 37 H 2.263696 0.000000 38 H 4.686246 2.449370 0.000000 39 H 6.303976 4.943485 4.291451 0.000000 40 H 4.768684 4.285772 4.942301 2.466036 0.000000 41 H 8.176010 8.844885 10.138412 7.348750 5.423001 42 H 10.993690 12.213713 13.901013 11.567003 9.466485 43 H 9.610216 11.098942 13.062588 11.485908 9.182582 44 H 5.522607 6.719330 8.685088 7.983266 5.777330 45 H 4.826426 5.502910 7.206474 6.318611 4.272364 46 H 5.800070 6.802257 8.358611 6.287293 3.970770 47 H 5.429689 6.936715 8.818387 7.499633 5.132939 48 H 6.718212 8.072454 9.857071 7.990519 5.625097 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657504 6.246350 4.715468 0.000000 45 H 4.478288 7.181646 6.118511 1.767101 0.000000 46 H 3.371591 6.436958 6.187939 4.651610 4.331815 47 H 4.720294 6.816465 6.074752 4.766778 4.906352 48 H 3.315854 5.104038 4.705322 4.427657 4.776919 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768903 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389122 0.0704132 0.0657428 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.30920 -24.91496 -24.90104 -19.31974 -14.57243 Alpha occ. eigenvalues -- -14.50554 -14.50278 -14.48823 -14.47390 -10.40398 Alpha occ. eigenvalues -- -10.39991 -10.39613 -10.39408 -10.37522 -10.36531 Alpha occ. eigenvalues -- -10.35974 -10.35974 -10.35904 -10.35467 -10.35378 Alpha occ. eigenvalues -- -10.34652 -10.34197 -10.34026 -10.33779 -10.33728 Alpha occ. eigenvalues -- -10.33059 -10.33058 -10.32824 -10.32780 -10.32512 Alpha occ. eigenvalues -- -10.30396 -8.09676 -6.03346 -6.02997 -6.02744 Alpha occ. eigenvalues -- -1.27219 -1.26224 -1.11619 -1.07250 -1.01640 Alpha occ. eigenvalues -- -0.94387 -0.93727 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0.000000 34 H -0.000000 0.000032 0.003949 0.000344 -0.000067 -0.000036 35 H 0.000006 0.001719 0.000038 0.005030 -0.003354 -0.003422 36 H 0.000000 0.000000 -0.000002 -0.000000 0.000000 -0.000000 37 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 38 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.000000 -0.000000 0.000001 0.000080 0.000000 -0.000000 41 H 0.000010 -0.000022 -0.000018 0.000131 0.000004 -0.000001 42 H -0.005482 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.537988 -0.000001 -0.000000 0.000000 -0.000000 -0.000001 44 H -0.000001 0.540365 -0.020446 -0.000016 -0.000008 -0.000009 45 H -0.000000 -0.020446 0.538544 -0.000012 0.000001 -0.000001 46 H 0.000000 -0.000016 -0.000012 0.564544 -0.026876 -0.026164 47 H -0.000000 -0.000008 0.000001 -0.026876 0.564688 -0.025865 48 H -0.000001 -0.000009 -0.000001 -0.026164 -0.025865 0.561491 Mulliken charges: 1 1 S 0.330670 2 F -0.308946 3 F -0.309465 4 O -0.585817 5 N -0.296985 6 N -0.289260 7 N -0.516329 8 N -0.523219 9 N -0.519118 10 C 0.203161 11 C 0.284676 12 C -0.050866 13 C 0.215503 14 C -0.143978 15 C -0.319716 16 C 0.063479 17 C -0.363161 18 C 0.262802 19 C 0.259651 20 C 0.068003 21 C -0.131138 22 C -0.091175 23 C 0.043882 24 C -0.085992 25 C -0.123435 26 C -0.012487 27 C -0.155247 28 C 0.344499 29 C -0.154391 30 C -0.150617 31 C 0.314696 32 H 0.141480 33 H 0.165251 34 H 0.343679 35 H 0.148591 36 H 0.187112 37 H 0.138006 38 H 0.150109 39 H 0.149439 40 H 0.143975 41 H 0.152574 42 H 0.147941 43 H 0.151061 44 H 0.159413 45 H 0.161726 46 H 0.132496 47 H 0.133525 48 H 0.133941 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.330670 2 F -0.308946 3 F -0.309465 4 O -0.242138 5 N -0.296985 6 N -0.289260 7 N -0.516329 8 N -0.523219 9 N -0.519118 10 C 0.344641 11 C 0.449927 12 C 0.270273 13 C 0.215503 14 C 0.004613 15 C 0.080245 16 C 0.063479 17 C -0.176049 18 C 0.262802 19 C 0.259651 20 C 0.068003 21 C 0.006868 22 C 0.058934 23 C 0.043882 24 C 0.063447 25 C 0.020540 26 C -0.012487 27 C -0.002674 28 C 0.344499 29 C -0.006450 30 C 0.000444 31 C 0.314696 Electronic spatial extent (au): = 100064.0750 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.0142 Y= 0.5889 Z= -1.9656 Tot= 11.2037 Quadrupole moment (field-independent basis, Debye-Ang): XX= -193.8791 YY= -199.8442 ZZ= -219.4603 XY= -88.9414 XZ= -83.7976 YZ= 6.7319 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.5154 YY= 4.5503 ZZ= -15.0658 XY= -88.9414 XZ= -83.7976 YZ= 6.7319 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -265.1894 YYY= -5205.0352 ZZZ= -3764.8910 XYY= -919.4844 XXY= -1601.4807 XXZ= -1167.2469 XZZ= -935.0291 YZZ= -1405.0861 YYZ= -1066.6722 XYZ= -518.7818 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3578.5464 YYYY= -96300.6666 ZZZZ= -57346.8293 XXXY= -1844.0189 XXXZ= -2389.5212 YYYX= -10763.6993 YYYZ= -25719.1208 ZZZX= -11478.7569 ZZZY= -22238.2848 XXYY= -15257.2078 XXZZ= -10392.5213 YYZZ= -20210.7338 XXYZ= -8036.1573 YYXZ= -4564.1740 ZZXY= -4997.8809 N-N= 3.134600847451D+03 E-N=-1.047272052163D+04 KE= 1.783951181609D+03 I KNOW YOU BELIEVE YOU UNDERSTAND WHAT YOU THINK I SAID, BUT I AM NOT SURE YOU REALIZE THAT WHAT YOU HEARD IS NOT WHAT I MEANT. Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Mon Feb 19 03:12:31 2024. Job cpu time: 2 days 7 hours 42 minutes 11.2 seconds. Elapsed time: 0 days 13 hours 56 minutes 58.7 seconds. File lengths (MBytes): RWF= 299 Int= 0 D2E= 0 Chk= 29 Scr= 1